#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:58:29 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305341 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251706.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_7251706
loop_
_publ_author_name
'Fang, Yicheng'
'Wei, Huiqi'
'Li, Caixia'
'Liu, Gen'
'Wang, Fan'
'Wu, Lamei'
'Huang, Zhengxi'
'Chen, Xi'
'Zhang, Zhan'
_publ_section_title
;
 Guest-induced diverse self-assemblies of an oligopyrrole
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2023
_journal_page_last               2028
_journal_paper_doi               10.1039/D5CE01204J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C45 H63 F3 N6 O8 S'
_chemical_formula_weight         905.07
_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-2025/1
_audit_update_record
;
2025-12-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.660(3)
_cell_angle_beta                 97.768(3)
_cell_angle_gamma                90.951(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0234(7)
_cell_length_b                   14.6125(10)
_cell_length_c                   15.6272(10)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.05
_cell_measurement_theta_min      2.77
_cell_volume                     2372.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46599
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         2.610
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.1049
_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)+(0.0482P)²+12.9817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6652
_reflns_number_total             8014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           251014a_zhangz_licxotf_0m
_cod_depositor_comments
'Adding full bibliography for 7251702--7251707.cif.'
_cod_database_code               7251706
_shelx_shelxl_version_number     2025/1
_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   0.925
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1595(7) 0.5177(6) 0.8975(6) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.186725 0.463232 0.851478 0.104 Uiso 1 1 calc R U . . .
H1B H 0.069678 0.515381 0.889344 0.104 Uiso 1 1 calc R U . . .
H1C H 0.190696 0.514140 0.958152 0.104 Uiso 1 1 calc R U . . .
C2 C 0.2061(5) 0.6071(6) 0.8882(5) 0.0522(18) Uani 1 1 d . . . . .
H2A H 0.180474 0.662197 0.935603 0.063 Uiso 1 1 calc R U . . .
H2B H 0.171390 0.612377 0.828144 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3882(5) 0.5672(4) 0.8218(4) 0.0294(12) Uani 1 1 d . . . . .
C4 C 0.5218(4) 0.5758(4) 0.8393(3) 0.0240(11) Uani 1 1 d . . . . .
C5 C 0.6048(5) 0.6287(4) 0.9132(4) 0.0255(11) Uani 1 1 d . . . . .
C6 C 0.7224(5) 0.6120(3) 0.8887(3) 0.0250(11) Uani 1 1 d . . . . .
C7 C 0.7080(4) 0.5491(3) 0.8012(4) 0.0244(11) Uani 1 1 d . . . . .
C8 C 0.8055(5) 0.5100(4) 0.7460(4) 0.0266(11) Uani 1 1 d . . . . .
C9 C 0.8587(5) 0.4221(4) 0.7279(4) 0.0387(14) Uani 1 1 d . . . . .
C10 C 0.9618(5) 0.4298(4) 0.6856(4) 0.0382(14) Uani 1 1 d D . . . .
C11 C 0.9649(5) 0.5219(4) 0.6762(4) 0.0266(11) Uani 1 1 d . . . . .
C12 C 1.0504(4) 0.5754(3) 0.6432(3) 0.0237(11) Uani 1 1 d . . . . .
C13 C 1.1414(5) 0.5337(4) 0.5923(4) 0.0268(11) Uani 1 1 d . . . . .
H13 H 1.149758 0.466225 0.575327 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8211(7) 0.3364(5) 0.7582(6) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.731290 0.334418 0.758044 0.072 Uiso 1 1 calc R U . . .
H16B H 0.840422 0.276158 0.713544 0.072 Uiso 1 1 calc R U . . .
C17 C 0.8848(9) 0.3404(7) 0.8523(7) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.973575 0.338256 0.851981 0.121 Uiso 1 1 calc R U . . .
H17B H 0.854692 0.285271 0.868432 0.121 Uiso 1 1 calc R U . . .
H17C H 0.867099 0.400227 0.896808 0.121 Uiso 1 1 calc R U . . .
C18 C 0.8431(5) 0.6548(4) 0.9467(4) 0.0356(13) Uani 1 1 d . . . . .
H18A H 0.907718 0.609713 0.928163 0.043 Uiso 1 1 calc R U . . .
H18B H 0.836480 0.661306 1.010768 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8826(6) 0.7531(5) 0.9403(5) 0.0496(17) Uani 1 1 d . . . . .
H19A H 0.895674 0.746562 0.877992 0.074 Uiso 1 1 calc R U . . .
H19B H 0.959094 0.777784 0.981771 0.074 Uiso 1 1 calc R U . . .
H19C H 0.818463 0.797970 0.957153 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5782(5) 0.6920(4) 1.0043(4) 0.0303(12) Uani 1 1 d . . . . .
H20A H 0.504281 0.727178 0.994425 0.036 Uiso 1 1 calc R U . . .
H20B H 0.647737 0.740305 1.032131 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5577(6) 0.6375(5) 1.0705(4) 0.0454(16) Uani 1 1 d . . . . .
H21A H 0.485259 0.592844 1.045614 0.068 Uiso 1 1 calc R U . . .
H21B H 0.544944 0.683268 1.128588 0.068 Uiso 1 1 calc R U . . .
H21C H 0.629733 0.601394 1.079889 0.068 Uiso 1 1 calc R U . . .
C22 C 1.3131(5) 0.5475(4) 0.5138(4) 0.0371(14) Uani 1 1 d . . . . .
H22A H 1.388147 0.545849 0.554672 0.056 Uiso 1 1 calc R U . . .
H22B H 1.329840 0.585830 0.474545 0.056 Uiso 1 1 calc R U . . .
H22C H 1.285021 0.481775 0.476316 0.056 Uiso 1 1 calc R U . . .
C23 C 1.1156(5) 0.7270(4) 0.6406(3) 0.0284(12) Uani 1 1 d . . . . .
C24 C 1.2089(5) 0.6869(4) 0.5918(3) 0.0269(11) Uani 1 1 d . . . . .
H24 H 1.265654 0.726323 0.575885 0.032 Uiso 1 1 calc R U . . .
C25 C 1.0927(5) 0.8292(4) 0.6672(4) 0.0334(11) Uani 1 1 d D U . . .
C28 C 0.9874(5) 0.9543(4) 0.7306(3) 0.0313(10) Uani 1 1 d D U . . .
C29 C 0.8955(5) 1.0048(4) 0.7854(4) 0.0324(13) Uani 1 1 d . . . . .
C30 C 0.7953(6) 1.0529(4) 0.7635(4) 0.0388(14) Uani 1 1 d . . . . .
C31 C 0.7406(6) 1.0892(4) 0.8419(4) 0.0377(14) Uani 1 1 d . . . . .
C32 C 0.8102(5) 1.0620(4) 0.9094(4) 0.0345(13) Uani 1 1 d . . . . .
C33 C 0.8040(6) 1.0756(5) 1.0057(4) 0.0444(15) Uani 1 1 d . . . . .
C34 C 0.6266(6) 1.1450(5) 0.8498(5) 0.0536(19) Uani 1 1 d . . . . .
H34A H 0.611818 1.171432 0.798271 0.064 Uiso 1 1 calc R U . . .
H34B H 0.640707 1.199931 0.906455 0.064 Uiso 1 1 calc R U . . .
C35 C 0.5130(7) 1.0855(6) 0.8505(6) 0.075(3) Uani 1 1 d . . . . .
H35A H 0.503270 1.027122 0.797932 0.113 Uiso 1 1 calc R U . . .
H35B H 0.440793 1.123210 0.847416 0.113 Uiso 1 1 calc R U . . .
H35C H 0.521464 1.067538 0.906444 0.113 Uiso 1 1 calc R U . . .
C36 C 0.7484(7) 1.0568(5) 0.6691(4) 0.057(2) Uani 1 1 d . . . . .
H36A H 0.814827 1.040842 0.631257 0.068 Uiso 1 1 calc R U . . .
H36B H 0.726233 1.123126 0.672971 0.068 Uiso 1 1 calc R U . . .
C37 C 0.6367(12) 0.9874(7) 0.6232(6) 0.118(5) Uani 1 1 d . . . . .
H37A H 0.607076 0.995259 0.564039 0.177 Uiso 1 1 calc R U . . .
H37B H 0.571547 1.001253 0.661477 0.177 Uiso 1 1 calc R U . . .
H37C H 0.659741 0.921055 0.614824 0.177 Uiso 1 1 calc R U . . .
C42 C 0.6986(8) 1.1346(7) 1.1308(5) 0.074(3) Uani 1 1 d . . . . .
H42A H 0.709678 1.072659 1.143459 0.089 Uiso 1 1 calc R U . . .
H42B H 0.764308 1.181683 1.170015 0.089 Uiso 1 1 calc R U . . .
C43 C 0.5809(8) 1.1685(7) 1.1507(6) 0.075(3) Uani 1 1 d . . . . .
H43A H 0.516114 1.121866 1.111618 0.112 Uiso 1 1 calc R U . . .
H43B H 0.571142 1.230659 1.139570 0.112 Uiso 1 1 calc R U . . .
H43C H 0.574992 1.176113 1.214475 0.112 Uiso 1 1 calc R U . . .
C45 C 0.6688(6) 0.7813(5) 0.7418(5) 0.0530(17) Uani 1 1 d . . . . .
H45A H 0.596069 0.778155 0.697135 0.079 Uiso 1 1 calc R U . . .
H45B H 0.689406 0.848336 0.779038 0.079 Uiso 1 1 calc R U . . .
H45C H 0.651881 0.742741 0.780839 0.079 Uiso 1 1 calc R U . . .
N1 N 0.5859(4) 0.5277(3) 0.7717(3) 0.0236(9) Uani 1 1 d . . . . .
H1 H 0.553470 0.489246 0.718013 0.028 Uiso 1 1 calc R U . . .
N2 N 0.8718(4) 0.5693(3) 0.7155(3) 0.0227(9) Uani 1 1 d . . . . .
H2 H 0.856764 0.629488 0.720378 0.027 Uiso 1 1 calc R U . . .
N3 N 1.0380(4) 0.6709(3) 0.6657(3) 0.0255(9) Uani 1 1 d . . . . .
N4 N 1.2165(4) 0.5913(3) 0.5681(3) 0.0256(9) Uani 1 1 d . . . . .
N5 N 0.9959(4) 0.8579(3) 0.7123(3) 0.0274(9) Uani 1 1 d . U . . .
H5 H 0.946186 0.819620 0.727427 0.033 Uiso 1 1 calc R U . . .
N6 N 0.9028(4) 1.0103(3) 0.8735(3) 0.0326(11) Uani 1 1 d . . . . .
H6 H 0.958692 0.984433 0.903231 0.039 Uiso 1 1 calc R U . . .
O1 O 0.3280(3) 0.5293(3) 0.7478(3) 0.0429(11) Uani 1 1 d . . . . .
O2 O 0.3391(3) 0.6102(3) 0.8967(3) 0.0406(10) Uani 1 1 d . . . . .
O3 O 0.8774(4) 1.0474(4) 1.0544(3) 0.0623(15) Uani 1 1 d . . . . .
O4 O 0.7074(4) 1.1218(4) 1.0355(3) 0.0543(13) Uani 1 1 d . . . . .
O8 O 0.7689(3) 0.7447(3) 0.6960(2) 0.0314(8) Uani 1 1 d . . . . .
H8 H 0.747471 0.731298 0.639761 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0588(6) 0.3547(4) 0.6654(4) 0.0259(14) Uani 0.828(8) 1 d D . P A 1
H14A H 1.140596 0.388226 0.674863 0.031 Uiso 0.828(8) 1 calc R U P A 1
H14B H 1.060678 0.316793 0.708314 0.031 Uiso 0.828(8) 1 calc R U P A 1
C15 C 1.0321(6) 0.2873(5) 0.5689(5) 0.0374(17) Uani 0.828(8) 1 d D . P A 1
H15A H 1.033259 0.324359 0.526163 0.056 Uiso 0.828(8) 1 calc R U P A 1
H15B H 0.951089 0.254052 0.559242 0.056 Uiso 0.828(8) 1 calc R U P A 1
H15C H 1.094659 0.239817 0.558797 0.056 Uiso 0.828(8) 1 calc R U P A 1
C26 C 1.1641(8) 0.9113(6) 0.6676(6) 0.0287(14) Uani 0.635(8) 1 d D U P B 1
C27 C 1.0931(9) 0.9894(6) 0.7049(6) 0.0300(15) Uani 0.635(8) 1 d D U P B 1
C38 C 1.1256(11) 1.0949(6) 0.7181(7) 0.0345(19) Uani 0.635(8) 1 d D U P B 1
H38A H 1.198377 1.099133 0.688351 0.041 Uiso 0.635(8) 1 calc R U P B 1
H38B H 1.056764 1.120996 0.687067 0.041 Uiso 0.635(8) 1 calc R U P B 1
C39 C 1.1524(10) 1.1569(7) 0.8152(7) 0.035(2) Uani 0.635(8) 1 d D U P B 1
H39A H 1.179157 1.222064 0.817778 0.052 Uiso 0.635(8) 1 calc R U P B 1
H39B H 1.217425 1.129827 0.847698 0.052 Uiso 0.635(8) 1 calc R U P B 1
H39C H 1.078078 1.159285 0.843714 0.052 Uiso 0.635(8) 1 calc R U P B 1
C40 C 1.2823(9) 0.9166(7) 0.6320(6) 0.0323(16) Uani 0.635(8) 1 d D U P B 1
H40A H 1.333863 0.865787 0.644174 0.039 Uiso 0.635(8) 1 calc R U P B 1
H40B H 1.326223 0.979458 0.665946 0.039 Uiso 0.635(8) 1 calc R U P B 1
C41 C 1.2690(8) 0.9050(6) 0.5309(6) 0.033(2) Uani 0.635(8) 1 d D U P B 1
H41A H 1.226204 0.842726 0.496396 0.049 Uiso 0.635(8) 1 calc R U P B 1
H41B H 1.350405 0.907968 0.513025 0.049 Uiso 0.635(8) 1 calc R U P B 1
H41C H 1.221645 0.956840 0.518353 0.049 Uiso 0.635(8) 1 calc R U P B 1
C44 C 0.5854(6) 0.7588(5) 0.3842(5) 0.0463(16) Uani 1 1 d . U . C 1
F1 F 0.6470(4) 0.7100(3) 0.3203(3) 0.0644(12) Uani 1 1 d . . . C 1
F2 F 0.4787(5) 0.7748(4) 0.3457(4) 0.0983(19) Uani 1 1 d . . . C 1
F3 F 0.6485(5) 0.8423(3) 0.4252(3) 0.0780(14) Uani 1 1 d . . . C 1
O5 O 0.5099(3) 0.6020(3) 0.4082(2) 0.0355(9) Uani 1 1 d . . . C 1
O6 O 0.4920(4) 0.7501(3) 0.5265(3) 0.0450(10) Uani 1 1 d . . . C 1
O7 O 0.6911(3) 0.6875(3) 0.5060(3) 0.0355(9) Uani 1 1 d . . . C 1
S01 S 0.56718(11) 0.69272(9) 0.46606(8) 0.0257(3) Uani 1 1 d . . . C 1
C14A C 0.999(2) 0.3461(17) 0.6042(15) 0.0259(14) Uani 0.172(8) 1 d D . P A 2
H14C H 0.937202 0.290817 0.584841 0.031 Uiso 0.172(8) 1 calc R U P A 2
H14D H 1.007257 0.368759 0.551535 0.031 Uiso 0.172(8) 1 calc R U P A 2
C15A C 1.122(2) 0.320(2) 0.645(2) 0.0374(17) Uani 0.172(8) 1 d D . P A 2
H15D H 1.146143 0.259904 0.603913 0.056 Uiso 0.172(8) 1 calc R U P A 2
H15E H 1.114197 0.310313 0.703761 0.056 Uiso 0.172(8) 1 calc R U P A 2
H15F H 1.184220 0.371479 0.653983 0.056 Uiso 0.172(8) 1 calc R U P A 2
C26A C 1.1194(15) 0.9079(9) 0.6361(10) 0.0307(17) Uani 0.365(8) 1 d D U P B 2
C27A C 1.0555(15) 0.9875(9) 0.6797(10) 0.0310(18) Uani 0.365(8) 1 d D U P B 2
C38A C 1.0790(18) 1.0926(10) 0.6876(11) 0.033(2) Uani 0.365(8) 1 d D U P B 2
H38C H 1.120646 1.096847 0.636511 0.039 Uiso 0.365(8) 1 calc R U P B 2
H38D H 0.999536 1.122640 0.682879 0.039 Uiso 0.365(8) 1 calc R U P B 2
C39A C 1.1568(18) 1.1475(13) 0.7758(12) 0.035(2) Uani 0.365(8) 1 d D U P B 2
H39D H 1.175353 1.213356 0.775916 0.052 Uiso 0.365(8) 1 calc R U P B 2
H39E H 1.233428 1.115669 0.782601 0.052 Uiso 0.365(8) 1 calc R U P B 2
H39F H 1.112172 1.149228 0.826403 0.052 Uiso 0.365(8) 1 calc R U P B 2
C40A C 1.2123(13) 0.9121(11) 0.5751(10) 0.031(2) Uani 0.365(8) 1 d D U P B 2
H40C H 1.190305 0.960947 0.544470 0.038 Uiso 0.365(8) 1 calc R U P B 2
H40D H 1.210346 0.848960 0.527748 0.038 Uiso 0.365(8) 1 calc R U P B 2
C41A C 1.3399(14) 0.9368(13) 0.6268(11) 0.038(3) Uani 0.365(8) 1 d D U P B 2
H41D H 1.359252 0.892061 0.661733 0.057 Uiso 0.365(8) 1 calc R U P B 2
H41E H 1.344963 1.002714 0.668373 0.057 Uiso 0.365(8) 1 calc R U P B 2
H41F H 1.398740 0.931864 0.584122 0.057 Uiso 0.365(8) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 O2 110.2(6) . . ?
C1 C2 H2A 109.6 . . ?
O2 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
O2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 O2 123.7(5) . . ?
O1 C3 C4 124.5(5) . . ?
O2 C3 C4 111.7(4) . . ?
N1 C4 C5 108.4(4) . . ?
N1 C4 C3 118.8(4) . . ?
C5 C4 C3 132.7(5) . . ?
C4 C5 C6 106.8(4) . . ?
C4 C5 C20 128.1(5) . . ?
C6 C5 C20 125.1(5) . . ?
C7 C6 C5 107.5(4) . . ?
C7 C6 C18 125.9(5) . . ?
C5 C6 C18 126.6(5) . . ?
N1 C7 C6 108.4(4) . . ?
N1 C7 C8 124.1(5) . . ?
C6 C7 C8 127.6(5) . . ?
N2 C8 C9 108.3(4) . . ?
N2 C8 C7 119.6(4) . . ?
C9 C8 C7 131.4(5) . . ?
C8 C9 C10 107.3(5) . . ?
C8 C9 C16 126.2(5) . . ?
C10 C9 C16 126.2(5) . . ?
C11 C10 C9 106.6(5) . . ?
C11 C10 C14 127.6(5) . . ?
C9 C10 C14 125.4(5) . . ?
C11 C10 C14A 116.1(12) . . ?
C9 C10 C14A 123.2(11) . . ?
N2 C11 C10 108.0(4) . . ?
N2 C11 C12 118.0(4) . . ?
C10 C11 C12 133.7(5) . . ?
N3 C12 C13 120.4(5) . . ?
N3 C12 C11 115.5(4) . . ?
C13 C12 C11 124.1(5) . . ?
N4 C13 C12 118.3(5) . . ?
N4 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C17 C16 C9 113.5(6) . . ?
C17 C16 H16A 108.9 . . ?
C9 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C9 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 C19 114.0(5) . . ?
C6 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C6 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 C21 114.1(5) . . ?
C5 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C5 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
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 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 120.5(5) . . ?
N3 C23 C25 115.3(5) . . ?
C24 C23 C25 124.2(5) . . ?
N4 C24 C23 118.2(5) . . ?
N4 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N5 C25 C26A 103.1(7) . . ?
N5 C25 C26 109.6(5) . . ?
N5 C25 C23 117.9(5) . . ?
C26A C25 C23 135.7(7) . . ?
C26 C25 C23 131.8(6) . . ?
C27A C28 N5 110.1(7) . . ?
N5 C28 C27 106.6(5) . . ?
C27A C28 C29 128.1(7) . . ?
N5 C28 C29 120.8(5) . . ?
C27 C28 C29 131.3(5) . . ?
N6 C29 C30 108.2(5) . . ?
N6 C29 C28 120.4(5) . . ?
C30 C29 C28 131.4(5) . . ?
C29 C30 C31 107.6(5) . . ?
C29 C30 C36 125.1(6) . . ?
C31 C30 C36 127.1(6) . . ?
C32 C31 C30 106.3(5) . . ?
C32 C31 C34 127.2(6) . . ?
C30 C31 C34 126.5(6) . . ?
N6 C32 C31 108.5(5) . . ?
N6 C32 C33 116.9(5) . . ?
C31 C32 C33 134.6(5) . . ?
O3 C33 O4 121.8(6) . . ?
O3 C33 C32 124.2(6) . . ?
O4 C33 C32 114.0(5) . . ?
C31 C34 C35 113.7(6) . . ?
C31 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C31 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
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 . . ?
C30 C36 C37 112.7(7) . . ?
C30 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C30 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C42 O4 109.8(6) . . ?
C43 C42 H42A 109.7 . . ?
O4 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
O4 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C45 H45A 109.5 . . ?
O8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 N1 C4 108.9(4) . . ?
C7 N1 H1 125.5 . . ?
C4 N1 H1 125.5 . . ?
C8 N2 C11 109.8(4) . . ?
C8 N2 H2 125.1 . . ?
C11 N2 H2 125.1 . . ?
C12 N3 C23 119.8(4) . . ?
C24 N4 C13 122.7(4) . . ?
C24 N4 C22 118.8(4) . . ?
C13 N4 C22 118.6(4) . . ?
C28 N5 C25 110.0(4) . . ?
C28 N5 H5 125.0 . . ?
C25 N5 H5 125.0 . . ?
C29 N6 C32 109.3(5) . . ?
C29 N6 H6 125.3 . . ?
C32 N6 H6 125.3 . . ?
C3 O2 C2 117.1(4) . . ?
C33 O4 C42 114.7(5) . . ?
C45 O8 H8 109.5 . . ?
C15 C14 C10 111.7(5) . . ?
C15 C14 H14A 109.3 . . ?
C10 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C10 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C26 C25 103.9(6) . . ?
C27 C26 C40 126.6(7) . . ?
C25 C26 C40 129.4(7) . . ?
C26 C27 C28 109.2(6) . . ?
C26 C27 C38 125.9(8) . . ?
C28 C27 C38 124.9(7) . . ?
C39 C38 C27 114.8(8) . . ?
C39 C38 H38A 108.6 . . ?
C27 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C27 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 C41 114.8(8) . . ?
C26 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C26 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F2 C44 F1 108.4(6) . . ?
F2 C44 F3 109.0(6) . . ?
F1 C44 F3 106.6(6) . . ?
F2 C44 S01 110.8(5) . . ?
F1 C44 S01 111.1(4) . . ?
F3 C44 S01 110.9(5) . . ?
O6 S01 O7 115.1(3) . . ?
O6 S01 O5 114.9(2) . . ?
O7 S01 O5 114.2(2) . . ?
O6 S01 C44 104.8(3) . . ?
O7 S01 C44 103.3(3) . . ?
O5 S01 C44 102.4(3) . . ?
C15A C14A C10 102.6(17) . . ?
C15A C14A H14C 111.2 . . ?
C10 C14A H14C 111.2 . . ?
C15A C14A H14D 111.2 . . ?
C10 C14A H14D 111.2 . . ?
H14C C14A H14D 109.2 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C27A C26A C25 109.4(9) . . ?
C27A C26A C40A 123.9(11) . . ?
C25 C26A C40A 126.3(11) . . ?
C28 C27A C26A 104.6(10) . . ?
C28 C27A C38A 125.5(11) . . ?
C26A C27A C38A 128.3(12) . . ?
C39A C38A C27A 112.2(13) . . ?
C39A C38A H38C 109.2 . . ?
C27A C38A H38C 109.2 . . ?
C39A C38A H38D 109.2 . . ?
C27A C38A H38D 109.2 . . ?
H38C C38A H38D 107.9 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C26A C40A C41A 111.9(13) . . ?
C26A C40A H40C 109.2 . . ?
C41A C40A H40C 109.2 . . ?
C26A C40A H40D 109.2 . . ?
C41A C40A H40D 109.2 . . ?
H40C C40A H40D 107.9 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.451(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O2 1.453(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.215(6) . ?
C3 O2 1.340(6) . ?
C3 C4 1.458(7) . ?
C4 N1 1.370(6) . ?
C4 C5 1.385(7) . ?
C5 C6 1.406(7) . ?
C5 C20 1.514(7) . ?
C6 C7 1.384(7) . ?
C6 C18 1.512(7) . ?
C7 N1 1.360(6) . ?
C7 C8 1.482(7) . ?
C8 N2 1.355(6) . ?
C8 C9 1.387(8) . ?
C9 C10 1.408(8) . ?
C9 C16 1.535(9) . ?
C10 C11 1.398(8) . ?
C10 C14 1.538(8) . ?
C10 C14A 1.578(19) . ?
C11 N2 1.359(6) . ?
C11 C12 1.455(7) . ?
C12 N3 1.346(6) . ?
C12 C13 1.397(7) . ?
C13 N4 1.339(7) . ?
C13 H13 0.9500 . ?
C16 C17 1.525(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.530(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.484(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N3 1.349(7) . ?
C23 C24 1.394(7) . ?
C23 C25 1.459(7) . ?
C24 N4 1.339(7) . ?
C24 H24 0.9500 . ?
C25 N5 1.360(7) . ?
C25 C26A 1.420(13) . ?
C25 C26 1.422(9) . ?
C28 C27A 1.348(13) . ?
C28 N5 1.357(7) . ?
C28 C27 1.420(10) . ?
C28 C29 1.477(8) . ?
C29 N6 1.346(7) . ?
C29 C30 1.379(8) . ?
C30 C31 1.401(8) . ?
C30 C36 1.514(8) . ?
C31 C32 1.381(8) . ?
C31 C34 1.508(8) . ?
C32 N6 1.360(7) . ?
C32 C33 1.469(9) . ?
C33 O3 1.198(8) . ?
C33 O4 1.332(7) . ?
C34 C35 1.516(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.529(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C42 C43 1.437(11) . ?
C42 O4 1.461(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 O8 1.420(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
O8 H8 0.8400 . ?
C14 C15 1.518(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 C27 1.417(10) . ?
C26 C40 1.494(12) . ?
C27 C38 1.521(10) . ?
C38 C39 1.499(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.522(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 F2 1.305(8) . ?
C44 F1 1.318(8) . ?
C44 F3 1.327(8) . ?
C44 S01 1.850(6) . ?
O5 S01 1.437(4) . ?
O6 S01 1.427(4) . ?
O7 S01 1.437(4) . ?
C14A C15A 1.53(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C26A C27A 1.411(14) . ?
C26A C40A 1.502(15) . ?
C27A C38A 1.518(14) . ?
C38A C39A 1.505(17) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A C41A 1.504(16) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8 O7^a 0.84 2.00 2.835(5) 174.7 . yes
N6 H6 O3 0.88 1.95 2.785(6) 157.3 2_777 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 N1 -9.1(8) . . . . ?
O2 C3 C4 N1 173.7(4) . . . . ?
O1 C3 C4 C5 167.7(6) . . . . ?
O2 C3 C4 C5 -9.4(8) . . . . ?
N1 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C6 -176.7(5) . . . . ?
N1 C4 C5 C20 -179.0(5) . . . . ?
C3 C4 C5 C20 3.9(9) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C20 C5 C6 C7 178.8(5) . . . . ?
C4 C5 C6 C18 179.4(5) . . . . ?
C20 C5 C6 C18 -1.2(8) . . . . ?
C5 C6 C7 N1 0.5(6) . . . . ?
C18 C6 C7 N1 -179.4(5) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
C18 C6 C7 C8 0.2(9) . . . . ?
N1 C7 C8 N2 110.6(6) . . . . ?
C6 C7 C8 N2 -69.1(7) . . . . ?
N1 C7 C8 C9 -80.4(8) . . . . ?
C6 C7 C8 C9 99.9(8) . . . . ?
N2 C8 C9 C10 0.6(7) . . . . ?
C7 C8 C9 C10 -169.3(6) . . . . ?
N2 C8 C9 C16 174.2(6) . . . . ?
C7 C8 C9 C16 4.2(11) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C16 C9 C10 C11 -175.9(7) . . . . ?
C8 C9 C10 C14 171.0(6) . . . . ?
C16 C9 C10 C14 -2.5(11) . . . . ?
C8 C9 C10 C14A -140.4(12) . . . . ?
C16 C9 C10 C14A 46.0(15) . . . . ?
C9 C10 C11 N2 3.1(7) . . . . ?
C14 C10 C11 N2 -170.0(6) . . . . ?
C14A C10 C11 N2 144.6(11) . . . . ?
C9 C10 C11 C12 175.9(6) . . . . ?
C14 C10 C11 C12 2.8(11) . . . . ?
C14A C10 C11 C12 -42.6(13) . . . . ?
N2 C11 C12 N3 8.3(7) . . . . ?
C10 C11 C12 N3 -163.9(6) . . . . ?
N2 C11 C12 C13 -172.3(5) . . . . ?
C10 C11 C12 C13 15.5(10) . . . . ?
N3 C12 C13 N4 1.1(7) . . . . ?
C11 C12 C13 N4 -178.3(5) . . . . ?
C8 C9 C16 C17 -87.2(8) . . . . ?
C10 C9 C16 C17 85.1(9) . . . . ?
C7 C6 C18 C19 93.4(6) . . . . ?
C5 C6 C18 C19 -86.5(7) . . . . ?
C4 C5 C20 C21 82.5(7) . . . . ?
C6 C5 C20 C21 -96.8(6) . . . . ?
N3 C23 C24 N4 2.3(8) . . . . ?
C25 C23 C24 N4 -177.0(5) . . . . ?
N3 C23 C25 N5 -1.2(7) . . . . ?
C24 C23 C25 N5 178.0(5) . . . . ?
N3 C23 C25 C26A -156.6(12) . . . . ?
C24 C23 C25 C26A 22.7(15) . . . . ?
N3 C23 C25 C26 167.6(7) . . . . ?
C24 C23 C25 C26 -13.1(11) . . . . ?
C27A C28 C29 N6 -127.3(11) . . . . ?
N5 C28 C29 N6 65.7(7) . . . . ?
C27 C28 C29 N6 -99.3(8) . . . . ?
C27A C28 C29 C30 51.8(14) . . . . ?
N5 C28 C29 C30 -115.2(7) . . . . ?
C27 C28 C29 C30 79.8(10) . . . . ?
N6 C29 C30 C31 0.3(7) . . . . ?
C28 C29 C30 C31 -178.9(6) . . . . ?
N6 C29 C30 C36 -174.6(6) . . . . ?
C28 C29 C30 C36 6.2(11) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C36 C30 C31 C32 175.0(6) . . . . ?
C29 C30 C31 C34 -178.6(6) . . . . ?
C36 C30 C31 C34 -3.8(11) . . . . ?
C30 C31 C32 N6 -0.7(7) . . . . ?
C34 C31 C32 N6 178.1(6) . . . . ?
C30 C31 C32 C33 -179.7(7) . . . . ?
C34 C31 C32 C33 -1.0(12) . . . . ?
N6 C32 C33 O3 3.0(10) . . . . ?
C31 C32 C33 O3 -178.0(7) . . . . ?
N6 C32 C33 O4 -176.3(5) . . . . ?
C31 C32 C33 O4 2.8(11) . . . . ?
C32 C31 C34 C35 -76.3(8) . . . . ?
C30 C31 C34 C35 102.3(8) . . . . ?
C29 C30 C36 C37 101.0(9) . . . . ?
C31 C30 C36 C37 -72.9(9) . . . . ?
C6 C7 N1 C4 -0.2(6) . . . . ?
C8 C7 N1 C4 -179.9(5) . . . . ?
C5 C4 N1 C7 -0.1(6) . . . . ?
C3 C4 N1 C7 177.4(4) . . . . ?
C9 C8 N2 C11 1.4(6) . . . . ?
C7 C8 N2 C11 172.7(5) . . . . ?
C10 C11 N2 C8 -2.8(6) . . . . ?
C12 C11 N2 C8 -176.9(4) . . . . ?
C13 C12 N3 C23 -1.5(7) . . . . ?
C11 C12 N3 C23 178.0(5) . . . . ?
C24 C23 N3 C12 -0.2(7) . . . . ?
C25 C23 N3 C12 179.1(5) . . . . ?
C23 C24 N4 C13 -2.7(8) . . . . ?
C23 C24 N4 C22 178.2(5) . . . . ?
C12 C13 N4 C24 1.0(7) . . . . ?
C12 C13 N4 C22 -179.8(5) . . . . ?
C27A C28 N5 C25 15.6(10) . . . . ?
C27 C28 N5 C25 -7.0(7) . . . . ?
C29 C28 N5 C25 -175.3(5) . . . . ?
C26A C25 N5 C28 -16.7(9) . . . . ?
C26 C25 N5 C28 9.6(7) . . . . ?
C23 C25 N5 C28 -179.3(5) . . . . ?
C30 C29 N6 C32 -0.7(7) . . . . ?
C28 C29 N6 C32 178.5(5) . . . . ?
C31 C32 N6 C29 0.9(7) . . . . ?
C33 C32 N6 C29 -179.9(5) . . . . ?
O1 C3 O2 C2 2.5(9) . . . . ?
C4 C3 O2 C2 179.7(5) . . . . ?
C1 C2 O2 C3 84.5(7) . . . . ?
O3 C33 O4 C42 -0.2(10) . . . . ?
C32 C33 O4 C42 179.1(7) . . . . ?
C43 C42 O4 C33 -169.3(7) . . . . ?
C11 C10 C14 C15 -92.0(8) . . . . ?
C9 C10 C14 C15 96.1(8) . . . . ?
N5 C25 C26 C27 -7.9(8) . . . . ?
C23 C25 C26 C27 -177.4(7) . . . . ?
N5 C25 C26 C40 175.9(8) . . . . ?
C23 C25 C26 C40 6.4(15) . . . . ?
C25 C26 C27 C28 3.6(9) . . . . ?
C40 C26 C27 C28 179.9(9) . . . . ?
C25 C26 C27 C38 -178.1(8) . . . . ?
C40 C26 C27 C38 -1.7(15) . . . . ?
N5 C28 C27 C26 1.9(9) . . . . ?
C29 C28 C27 C26 168.5(7) . . . . ?
N5 C28 C27 C38 -176.5(8) . . . . ?
C29 C28 C27 C38 -9.9(13) . . . . ?
C26 C27 C38 C39 -113.6(11) . . . . ?
C28 C27 C38 C39 64.5(13) . . . . ?
C27 C26 C40 C41 -91.3(11) . . . . ?
C25 C26 C40 C41 84.1(12) . . . . ?
F2 C44 S01 O6 -55.3(6) . . . . ?
F1 C44 S01 O6 -175.8(5) . . . . ?
F3 C44 S01 O6 65.8(5) . . . . ?
F2 C44 S01 O7 -176.1(5) . . . . ?
F1 C44 S01 O7 63.3(5) . . . . ?
F3 C44 S01 O7 -55.0(5) . . . . ?
F2 C44 S01 O5 64.9(6) . . . . ?
F1 C44 S01 O5 -55.6(5) . . . . ?
F3 C44 S01 O5 -173.9(4) . . . . ?
C11 C10 C14A C15A 110.3(19) . . . . ?
C9 C10 C14A C15A -115.2(19) . . . . ?
N5 C25 C26A C27A 12.3(14) . . . . ?
C23 C25 C26A C27A 170.1(10) . . . . ?
N5 C25 C26A C40A -174.6(14) . . . . ?
C23 C25 C26A C40A -17(2) . . . . ?
N5 C28 C27A C26A -6.9(15) . . . . ?
C29 C28 C27A C26A -175.0(9) . . . . ?
N5 C28 C27A C38A -173.7(13) . . . . ?
C29 C28 C27A C38A 18(2) . . . . ?
C25 C26A C27A C28 -3.6(17) . . . . ?
C40A C26A C27A C28 -176.9(14) . . . . ?
C25 C26A C27A C38A 162.7(15) . . . . ?
C40A C26A C27A C38A -11(3) . . . . ?
C28 C27A C38A C39A 68(2) . . . . ?
C26A C27A C38A C39A -96(2) . . . . ?
C27A C26A C40A C41A 90.5(19) . . . . ?
C25 C26A C40A C41A -81.7(19) . . . . ?
