#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:34:05 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160030.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_7160030
loop_
_publ_author_name
'Roy, Anik'
'Halder, Dibakar'
'Patra, Ashoke Kumar'
'Frontera, Antonio'
'Saha, Indrajit'
_publ_section_title
;
 N-Confused strapped calix[4]pyrrole: the missing member of
 calix[4]pyrrole chemistry.
;
_journal_issue                   41
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8249
_journal_page_last               8254
_journal_paper_doi               10.1039/d4ob00799a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C H Cl3, C54 H65 N5 O4, H2 O'
_chemical_formula_sum            'C55 H68 Cl3 N5 O5'
_chemical_formula_weight         985.49
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.800(9)
_cell_angle_beta                 93.677(8)
_cell_angle_gamma                104.184(8)
_cell_formula_units_Z            2
_cell_length_a                   12.252(3)
_cell_length_b                   13.066(4)
_cell_length_c                   17.157(5)
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    160.03
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.28
_cell_volume                     2564.0(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160.03
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26193
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7080
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1494 before and 0.1086 after correction.
The Ratio of minimum to maximum transmission is 0.8665.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0736
_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)+(0.1124P)²+0.8482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6331
_reflns_number_total             9165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00799a2.cif
_cod_data_source_block           mo_ad180823_0m
_cod_depositor_comments
'Adding full bibliography for 7160030--7160031.cif.'
_cod_original_cell_volume        2564.0(12)
_cod_database_code               7160030
_shelx_shelxl_version_number     2016/6
_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_max   0.955
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5C,H5D)
2.b Ternary CH refined with riding coordinates:
 C55(H55)
2.c Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C3(H3A,H3B), C41(H41A,H41B), C7(H7A,H7B), C47(H47A,H47B),
 C5(H5A,H5B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), N5(H5), N3(H3), N4(H4), C30(H30), C22(H22), C9(H9), C17(H17),
 C20(H20), C28(H28), C1(H1A), C19(H19), C49(H49), C45(H45), C51(H51), C46(H46)
2.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C54(H54A,H54B,H54C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C), C13(H13A,H13B,H13C), C43(H43A,H43B,H43C), C35(H35A,H35B,H35C), C44(H44A,
 H44B,H44C), C36(H36A,H36B,H36C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl3 Cl 0.78165(9) 0.69555(9) 0.55416(7) 0.0615(3) Uani 1 1 d . . . . .
Cl2 Cl 0.95791(8) 0.66791(11) 0.45433(6) 0.0640(4) Uani 1 1 d . . . . .
Cl4 Cl 0.82438(10) 0.48418(10) 0.50298(8) 0.0688(4) Uani 1 1 d . . . . .
O4 O 0.74934(17) 0.94093(19) 0.52308(12) 0.0325(5) Uani 1 1 d . . . . .
O1 O 0.39535(18) 0.8275(2) 0.43501(13) 0.0371(6) Uani 1 1 d . . . . .
O2 O 0.20604(17) 0.77246(19) 0.43718(12) 0.0333(5) Uani 1 1 d . . . . .
O5 O 0.46505(19) 0.75371(19) 0.28126(15) 0.0378(6) Uani 1 1 d G . . . .
H5C H 0.505464 0.806481 0.264012 0.057 Uiso 1 1 d G U . . .
H5D H 0.445690 0.786550 0.326467 0.057 Uiso 1 1 d G U . . .
O3 O 0.91153(18) 1.0151(2) 0.60882(14) 0.0434(7) Uani 1 1 d . . . . .
N2 N 0.6233(2) 0.6098(2) 0.28054(15) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.577452 0.652678 0.285346 0.031 Uiso 1 1 calc R U . . .
N1 N 0.5399(2) 0.8982(2) 0.58577(15) 0.0284(6) Uani 1 1 d . . . . .
H1 H 0.555165 0.894203 0.535879 0.034 Uiso 1 1 calc R U . . .
N5 N 0.6278(2) 0.7027(2) 0.11750(15) 0.0294(6) Uani 1 1 d . . . . .
H5 H 0.630218 0.634441 0.099530 0.035 Uiso 1 1 calc R U . . .
N3 N 0.3498(2) 0.5074(2) 0.24154(15) 0.0257(6) Uani 1 1 d . . . . .
H3 H 0.387721 0.576493 0.250281 0.031 Uiso 1 1 calc R U . . .
N4 N 0.3443(2) 0.6184(2) 0.08893(15) 0.0307(6) Uani 1 1 d . . . . .
H4 H 0.386162 0.657957 0.134817 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3871(2) 0.4314(3) 0.27202(18) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.7385(2) 0.9709(3) 0.66345(19) 0.0279(7) Uani 1 1 d . . . . .
C21 C 0.3250(2) 0.8272(3) 0.56080(18) 0.0268(7) Uani 1 1 d . . . . .
C29 C 0.3143(2) 0.8099(3) 0.47226(19) 0.0277(7) Uani 1 1 d . . . . .
C52 C 0.1880(3) 0.6377(3) 0.21548(18) 0.0293(7) Uani 1 1 d . . . . .
H52A H 0.262303 0.689180 0.215634 0.035 Uiso 1 1 calc R U . . .
H52B H 0.128766 0.666489 0.193270 0.035 Uiso 1 1 calc R U . . .
C50 C 0.2449(2) 0.4599(3) 0.19541(17) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.5625(2) 0.9299(3) 0.72291(19) 0.0275(7) Uani 1 1 d . . . . .
C15 C 0.4327(2) 0.8694(2) 0.60826(18) 0.0244(7) Uani 1 1 d . . . . .
C30 C 0.2313(2) 0.8020(3) 0.60165(18) 0.0279(7) Uani 1 1 d . . . . .
H30 H 0.158238 0.773543 0.570795 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7289(2) 0.6337(3) 0.25447(18) 0.0265(7) Uani 1 1 d . . . . .
C8 C 0.6191(2) 0.9344(2) 0.65392(18) 0.0261(7) Uani 1 1 d . . . . .
C22 C 0.3457(2) 0.8589(3) 0.73089(19) 0.0288(7) Uani 1 1 d . . . . .
H22 H 0.353227 0.869100 0.787880 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6000(2) 0.5100(3) 0.29785(18) 0.0258(7) Uani 1 1 d . . . . .
C16 C 0.4420(2) 0.8870(3) 0.69287(19) 0.0266(7) Uani 1 1 d . . . . .
C31 C 0.2388(2) 0.8161(3) 0.68548(19) 0.0276(7) Uani 1 1 d . . . . .
C53 C 0.1840(2) 0.5261(3) 0.15647(18) 0.0284(7) Uani 1 1 d . . . . .
C48 C 0.2377(3) 0.5477(3) 0.08286(19) 0.0306(7) Uani 1 1 d . . . . .
C9 C 0.7953(3) 1.0029(3) 0.74253(19) 0.0307(7) Uani 1 1 d . . . . .
H9 H 0.875672 1.029486 0.749748 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7414(3) 0.9983(3) 0.81132(19) 0.0298(7) Uani 1 1 d . . . . .
C10 C 0.7774(2) 0.7428(3) 0.23724(18) 0.0295(7) Uani 1 1 d . . . . .
C33 C 0.4933(2) 0.4654(3) 0.33297(19) 0.0280(7) Uani 1 1 d . . . . .
C17 C 0.6232(3) 0.9604(3) 0.7999(2) 0.0314(7) Uani 1 1 d . . . . .
H17 H 0.583644 0.955408 0.845313 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7723(3) 0.5469(3) 0.25505(19) 0.0312(8) Uani 1 1 d . . . . .
H20 H 0.844142 0.540244 0.240349 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6914(3) 0.4684(3) 0.28143(19) 0.0318(7) Uani 1 1 d . . . . .
H28 H 0.698982 0.399705 0.286753 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6898(2) 0.7744(3) 0.18794(18) 0.0289(7) Uani 1 1 d . . . . .
C38 C 0.5058(3) 0.3656(3) 0.3615(2) 0.0386(8) Uani 1 1 d . . . . .
H38A H 0.573978 0.386870 0.401134 0.058 Uiso 1 1 calc R U . . .
H38B H 0.512654 0.308130 0.314981 0.058 Uiso 1 1 calc R U . . .
H38C H 0.438924 0.338060 0.386500 0.058 Uiso 1 1 calc R U . . .
C1 C 0.5819(3) 0.8577(3) 0.1273(2) 0.0390(8) Uani 1 1 d . . . . .
H1A H 0.547945 0.912072 0.117105 0.047 Uiso 1 1 calc R U . . .
C54 C 0.0589(3) 0.4607(3) 0.1292(2) 0.0401(9) Uani 1 1 d . . . . .
H54A H 0.022789 0.447165 0.176467 0.060 Uiso 1 1 calc R U . . .
H54B H 0.055243 0.390669 0.090876 0.060 Uiso 1 1 calc R U . . .
H54C H 0.019155 0.502597 0.102967 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6615(3) 0.8708(3) 0.1942(2) 0.0388(8) Uani 1 1 d . . . . .
H19 H 0.690800 0.935842 0.236638 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4806(3) 0.5543(3) 0.40726(19) 0.0344(8) Uani 1 1 d . . . . .
H39A H 0.412325 0.525829 0.430647 0.052 Uiso 1 1 calc R U . . .
H39B H 0.473905 0.619207 0.390151 0.052 Uiso 1 1 calc R U . . .
H39C H 0.547391 0.574197 0.447894 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8112(3) 1.0362(3) 0.8956(2) 0.0366(8) Uani 1 1 d . . . . .
C32 C 0.4852(3) 0.6937(3) 0.0002(2) 0.0347(8) Uani 1 1 d . . . . .
C42 C 0.0638(3) 0.6652(3) 0.6836(2) 0.0388(8) Uani 1 1 d . . . . .
H42A H -0.008504 0.647521 0.705414 0.058 Uiso 1 1 calc R U . . .
H42B H 0.109250 0.616790 0.694419 0.058 Uiso 1 1 calc R U . . .
H42C H 0.049066 0.655122 0.625114 0.058 Uiso 1 1 calc R U . . .
C49 C 0.2027(3) 0.5026(3) 0.0021(2) 0.0383(8) Uani 1 1 d . . . . .
H49 H 0.132503 0.450455 -0.021099 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8781(3) 0.7354(3) 0.1887(2) 0.0390(9) Uani 1 1 d . . . . .
H13A H 0.851700 0.678330 0.137719 0.059 Uiso 1 1 calc R U . . .
H13B H 0.936587 0.717336 0.220428 0.059 Uiso 1 1 calc R U . . .
H13C H 0.909899 0.805877 0.177136 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8185(3) 0.9371(3) 0.45617(19) 0.0354(8) Uani 1 1 d . . . . .
H3A H 0.889475 0.919032 0.471265 0.042 Uiso 1 1 calc R U . . .
H3B H 0.838785 1.009169 0.443826 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0535(3) 0.8591(3) 0.7099(3) 0.0477(10) Uani 1 1 d . . . . .
H43A H 0.043906 0.856122 0.652157 0.072 Uiso 1 1 calc R U . . .
H43B H 0.089622 0.934585 0.741218 0.072 Uiso 1 1 calc R U . . .
H43C H -0.020932 0.833692 0.726977 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2892(3) 0.5470(3) -0.0417(2) 0.0409(9) Uani 1 1 d . . . . .
H45 H 0.286950 0.529947 -0.098897 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5467(3) 0.6251(4) -0.0591(2) 0.0485(10) Uani 1 1 d . . . . .
H35A H 0.496725 0.589221 -0.110319 0.073 Uiso 1 1 calc R U . . .
H35B H 0.565883 0.569548 -0.035398 0.073 Uiso 1 1 calc R U . . .
H35C H 0.616346 0.673221 -0.069116 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1539(3) 0.7993(4) 0.8151(2) 0.0533(11) Uani 1 1 d . . . . .
H44A H 0.082324 0.781657 0.837733 0.080 Uiso 1 1 calc R U . . .
H44B H 0.196130 0.875257 0.841326 0.080 Uiso 1 1 calc R U . . .
H44C H 0.199361 0.750252 0.824614 0.080 Uiso 1 1 calc R U . . .
C36 C 0.4526(3) 0.7787(4) -0.0396(3) 0.0529(11) Uani 1 1 d . . . . .
H36A H 0.521311 0.825499 -0.052006 0.079 Uiso 1 1 calc R U . . .
H36B H 0.415133 0.823902 -0.002194 0.079 Uiso 1 1 calc R U . . .
H36C H 0.400812 0.740581 -0.089659 0.079 Uiso 1 1 calc R U . . .
C55 C 0.8234(3) 0.6046(3) 0.4762(2) 0.0423(9) Uani 1 1 d . . . . .
H55 H 0.767258 0.585972 0.426640 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9220(3) 1.0009(4) 0.8932(2) 0.0597(12) Uani 1 1 d . . . . .
H23A H 0.904077 0.920907 0.875427 0.089 Uiso 1 1 calc R U . . .
H23B H 0.965496 1.026853 0.947364 0.089 Uiso 1 1 calc R U . . .
H23C H 0.966995 1.032413 0.855251 0.089 Uiso 1 1 calc R U . . .
C24 C 0.7462(4) 0.9886(4) 0.9575(2) 0.0613(12) Uani 1 1 d . . . . .
H24A H 0.679833 1.017258 0.965599 0.092 Uiso 1 1 calc R U . . .
H24B H 0.795850 1.009285 1.009053 0.092 Uiso 1 1 calc R U . . .
H24C H 0.721325 0.908673 0.937703 0.092 Uiso 1 1 calc R U . . .
C41 C 0.1840(3) 0.7571(3) 0.35033(18) 0.0314(8) Uani 1 1 d . . . . .
H41A H 0.247266 0.806113 0.332784 0.038 Uiso 1 1 calc R U . . .
H41B H 0.113589 0.777543 0.337773 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8093(3) 0.9791(3) 0.59763(19) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.8264(3) 0.8336(3) 0.31721(19) 0.0331(8) Uani 1 1 d . . . . .
H7A H 0.894365 0.817942 0.340859 0.040 Uiso 1 1 calc R U . . .
H7B H 0.852744 0.903832 0.302770 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5615(3) 0.7525(3) 0.0789(2) 0.0310(7) Uani 1 1 d . . . . .
C51 C 0.2167(3) 0.3519(3) 0.1956(2) 0.0342(8) Uani 1 1 d . . . . .
H51 H 0.149356 0.298189 0.168392 0.041 Uiso 1 1 calc R U . . .
C47 C 0.1716(3) 0.6395(3) 0.30343(19) 0.0334(8) Uani 1 1 d . . . . .
H47A H 0.095322 0.593210 0.305790 0.040 Uiso 1 1 calc R U . . .
H47B H 0.229143 0.610359 0.327394 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3757(3) 0.6183(3) 0.01359(18) 0.0317(8) Uani 1 1 d . . . . .
C5 C 0.7503(3) 0.8511(3) 0.38371(19) 0.0347(8) Uani 1 1 d . . . . .
H5A H 0.685179 0.874627 0.363963 0.042 Uiso 1 1 calc R U . . .
H5B H 0.720285 0.781798 0.398593 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3058(3) 0.3339(3) 0.2437(2) 0.0331(8) Uani 1 1 d . . . . .
H46 H 0.308278 0.266242 0.254216 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1289(3) 0.7849(3) 0.7245(2) 0.0327(8) Uani 1 1 d . . . . .
C25 C 0.8433(4) 1.1617(3) 0.9227(3) 0.0603(12) Uani 1 1 d . . . . .
H25A H 0.882778 1.191260 0.881692 0.090 Uiso 1 1 calc R U . . .
H25B H 0.893188 1.187457 0.974356 0.090 Uiso 1 1 calc R U . . .
H25C H 0.774288 1.186440 0.929307 0.090 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 O4 C3 114.7(2) . . ?
C29 O2 C41 118.0(2) . . ?
H5C O5 H5D 104.5 . . ?
C14 N2 H2 124.7 . . ?
C27 N2 H2 124.7 . . ?
C27 N2 C14 110.6(2) . . ?
C15 N1 H1 125.4 . . ?
C8 N1 H1 125.4 . . ?
C8 N1 C15 109.1(2) . . ?
C12 N5 H5 124.5 . . ?
C12 N5 C26 111.1(3) . . ?
C26 N5 H5 124.5 . . ?
C40 N3 H3 124.7 . . ?
C40 N3 C50 110.6(3) . . ?
C50 N3 H3 124.7 . . ?
C48 N4 H4 124.7 . . ?
C37 N4 H4 124.7 . . ?
C37 N4 C48 110.7(3) . . ?
N3 C40 C33 121.2(3) . . ?
C46 C40 N3 106.9(3) . . ?
C46 C40 C33 131.5(3) . . ?
C8 C6 C4 125.8(3) . . ?
C9 C6 C8 117.2(3) . . ?
C9 C6 C4 117.0(3) . . ?
C15 C21 C29 120.7(3) . . ?
C30 C21 C29 122.4(3) . . ?
C30 C21 C15 116.9(3) . . ?
O1 C29 O2 123.7(3) . . ?
O1 C29 C21 123.5(3) . . ?
O2 C29 C21 112.7(3) . . ?
H52A C52 H52B 107.2 . . ?
C53 C52 H52A 107.9 . . ?
C53 C52 H52B 107.9 . . ?
C47 C52 H52A 107.9 . . ?
C47 C52 H52B 107.9 . . ?
C47 C52 C53 117.6(3) . . ?
N3 C50 C53 121.3(3) . . ?
C51 C50 N3 106.5(3) . . ?
C51 C50 C53 132.3(3) . . ?
C8 C2 C16 106.1(3) . . ?
C17 C2 C8 120.9(3) . . ?
C17 C2 C16 133.0(3) . . ?
N1 C15 C21 130.5(3) . . ?
N1 C15 C16 109.1(2) . . ?
C16 C15 C21 120.4(3) . . ?
C21 C30 H30 118.1 . . ?
C21 C30 C31 123.8(3) . . ?
C31 C30 H30 118.1 . . ?
N2 C14 C10 120.6(3) . . ?
C20 C14 N2 106.6(3) . . ?
C20 C14 C10 132.7(3) . . ?
N1 C8 C6 131.4(3) . . ?
N1 C8 C2 109.1(3) . . ?
C6 C8 C2 119.6(3) . . ?
C16 C22 H22 119.9 . . ?
C31 C22 H22 119.9 . . ?
C31 C22 C16 120.2(3) . . ?
N2 C27 C33 122.5(3) . . ?
N2 C27 C28 106.9(3) . . ?
C28 C27 C33 130.5(3) . . ?
C15 C16 C2 106.6(3) . . ?
C22 C16 C2 132.8(3) . . ?
C22 C16 C15 120.6(3) . . ?
C30 C31 C34 119.4(3) . . ?
C22 C31 C30 118.2(3) . . ?
C22 C31 C34 122.4(3) . . ?
C50 C53 C52 112.0(2) . . ?
C50 C53 C48 110.0(2) . . ?
C50 C53 C54 109.0(3) . . ?
C48 C53 C52 108.4(3) . . ?
C48 C53 C54 108.7(3) . . ?
C54 C53 C52 108.7(3) . . ?
N4 C48 C53 122.4(3) . . ?
C49 C48 N4 106.1(3) . . ?
C49 C48 C53 131.4(3) . . ?
C6 C9 H9 117.9 . . ?
C11 C9 C6 124.3(3) . . ?
C11 C9 H9 117.9 . . ?
C9 C11 C17 117.2(3) . . ?
C9 C11 C18 120.4(3) . . ?
C17 C11 C18 122.3(3) . . ?
C14 C10 C12 111.6(2) . . ?
C14 C10 C13 108.9(3) . . ?
C14 C10 C7 110.9(3) . . ?
C12 C10 C13 108.4(3) . . ?
C12 C10 C7 110.6(3) . . ?
C13 C10 C7 106.2(2) . . ?
C40 C33 C27 112.5(3) . . ?
C40 C33 C38 108.9(3) . . ?
C40 C33 C39 109.1(2) . . ?
C27 C33 C38 108.7(3) . . ?
C27 C33 C39 109.0(3) . . ?
C38 C33 C39 108.5(3) . . ?
C2 C17 C11 120.8(3) . . ?
C2 C17 H17 119.6 . . ?
C11 C17 H17 119.6 . . ?
C14 C20 H20 125.9 . . ?
C14 C20 C28 108.3(3) . . ?
C28 C20 H20 125.9 . . ?
C27 C28 C20 107.6(3) . . ?
C27 C28 H28 126.2 . . ?
C20 C28 H28 126.2 . . ?
N5 C12 C10 121.2(3) . . ?
C19 C12 N5 106.2(3) . . ?
C19 C12 C10 132.4(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C1 H1A 125.8 . . ?
C26 C1 H1A 125.8 . . ?
C26 C1 C19 108.4(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C12 C19 C1 108.7(3) . . ?
C12 C19 H19 125.7 . . ?
C1 C19 H19 125.7 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C18 C23 110.9(3) . . ?
C24 C18 C11 112.0(3) . . ?
C24 C18 C23 107.5(3) . . ?
C24 C18 C25 110.2(3) . . ?
C25 C18 C11 108.4(3) . . ?
C25 C18 C23 107.6(3) . . ?
C35 C32 C36 108.5(3) . . ?
C26 C32 C35 110.6(3) . . ?
C26 C32 C36 109.4(3) . . ?
C26 C32 C37 111.5(3) . . ?
C37 C32 C35 108.9(3) . . ?
C37 C32 C36 107.8(3) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
C48 C49 H49 125.7 . . ?
C48 C49 C45 108.5(3) . . ?
C45 C49 H49 125.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C3 H3A 110.1 . . ?
O4 C3 H3B 110.1 . . ?
O4 C3 C5 108.0(2) . . ?
H3A C3 H3B 108.4 . . ?
C5 C3 H3A 110.1 . . ?
C5 C3 H3B 110.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
C49 C45 H45 126.3 . . ?
C37 C45 C49 107.4(3) . . ?
C37 C45 H45 126.3 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl3 C55 Cl2 109.8(2) . . ?
Cl3 C55 H55 108.5 . . ?
Cl2 C55 H55 108.5 . . ?
Cl4 C55 Cl3 110.6(2) . . ?
Cl4 C55 Cl2 111.0(2) . . ?
Cl4 C55 H55 108.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C41 H41A 109.2 . . ?
O2 C41 H41B 109.2 . . ?
O2 C41 C47 112.0(3) . . ?
H41A C41 H41B 107.9 . . ?
C47 C41 H41A 109.2 . . ?
C47 C41 H41B 109.2 . . ?
O4 C4 C6 113.5(3) . . ?
O3 C4 O4 122.8(3) . . ?
O3 C4 C6 123.7(3) . . ?
C10 C7 H7A 107.6 . . ?
C10 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
C5 C7 C10 119.0(3) . . ?
C5 C7 H7A 107.6 . . ?
C5 C7 H7B 107.6 . . ?
N5 C26 C32 122.7(3) . . ?
C1 C26 N5 105.7(3) . . ?
C1 C26 C32 131.5(3) . . ?
C50 C51 H51 125.9 . . ?
C50 C51 C46 108.3(3) . . ?
C46 C51 H51 125.9 . . ?
C52 C47 H47A 110.0 . . ?
C52 C47 H47B 110.0 . . ?
C41 C47 C52 108.4(3) . . ?
C41 C47 H47A 110.0 . . ?
C41 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
N4 C37 C32 123.1(3) . . ?
C45 C37 N4 107.3(3) . . ?
C45 C37 C32 129.5(3) . . ?
C3 C5 C7 109.0(3) . . ?
C3 C5 H5A 109.9 . . ?
C3 C5 H5B 109.9 . . ?
C7 C5 H5A 109.9 . . ?
C7 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C40 C46 C51 107.7(3) . . ?
C40 C46 H46 126.1 . . ?
C51 C46 H46 126.1 . . ?
C42 C34 C31 109.7(3) . . ?
C42 C34 C43 108.5(3) . . ?
C43 C34 C31 108.2(3) . . ?
C44 C34 C31 112.1(3) . . ?
C44 C34 C42 109.2(3) . . ?
C44 C34 C43 109.2(3) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Cl3 C55 1.757(4) . ?
Cl2 C55 1.761(4) . ?
Cl4 C55 1.744(4) . ?
O4 C3 1.468(4) . ?
O4 C4 1.349(4) . ?
O1 C29 1.219(4) . ?
O2 C29 1.342(4) . ?
O2 C41 1.453(4) . ?
O5 H5C 0.8700 . ?
O5 H5D 0.8699 . ?
O3 C4 1.210(4) . ?
N2 H2 0.8800 . ?
N2 C14 1.384(4) . ?
N2 C27 1.372(4) . ?
N1 H1 0.8800 . ?
N1 C15 1.382(4) . ?
N1 C8 1.378(4) . ?
N5 H5 0.8800 . ?
N5 C12 1.381(4) . ?
N5 C26 1.384(4) . ?
N3 H3 0.8800 . ?
N3 C40 1.380(4) . ?
N3 C50 1.381(4) . ?
N4 H4 0.8800 . ?
N4 C48 1.383(4) . ?
N4 C37 1.372(4) . ?
C40 C33 1.518(4) . ?
C40 C46 1.369(4) . ?
C6 C8 1.408(4) . ?
C6 C9 1.402(4) . ?
C6 C4 1.476(4) . ?
C21 C29 1.474(4) . ?
C21 C15 1.414(4) . ?
C21 C30 1.394(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.552(4) . ?
C52 C47 1.530(4) . ?
C50 C53 1.510(4) . ?
C50 C51 1.369(5) . ?
C2 C8 1.416(4) . ?
C2 C16 1.455(4) . ?
C2 C17 1.391(4) . ?
C15 C16 1.407(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(4) . ?
C14 C10 1.510(5) . ?
C14 C20 1.366(4) . ?
C22 H22 0.9500 . ?
C22 C16 1.397(4) . ?
C22 C31 1.392(4) . ?
C27 C33 1.519(4) . ?
C27 C28 1.376(4) . ?
C31 C34 1.550(4) . ?
C53 C48 1.515(4) . ?
C53 C54 1.541(4) . ?
C48 C49 1.365(4) . ?
C9 H9 0.9500 . ?
C9 C11 1.395(5) . ?
C11 C17 1.396(4) . ?
C11 C18 1.537(4) . ?
C10 C12 1.518(4) . ?
C10 C13 1.541(4) . ?
C10 C7 1.556(4) . ?
C33 C38 1.535(5) . ?
C33 C39 1.552(4) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C28 1.422(5) . ?
C28 H28 0.9500 . ?
C12 C19 1.369(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1 H1A 0.9500 . ?
C1 C19 1.407(5) . ?
C1 C26 1.379(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C19 H19 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18 C23 1.537(5) . ?
C18 C24 1.526(5) . ?
C18 C25 1.535(5) . ?
C32 C35 1.549(5) . ?
C32 C36 1.550(5) . ?
C32 C26 1.510(5) . ?
C32 C37 1.524(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C34 1.539(5) . ?
C49 H49 0.9500 . ?
C49 C45 1.425(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.499(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C34 1.543(5) . ?
C45 H45 0.9500 . ?
C45 C37 1.363(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C34 1.523(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C55 H55 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C47 1.520(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.530(4) . ?
C51 H51 0.9500 . ?
C51 C46 1.425(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C46 H46 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
O4 C3 C5 C7 -171.6(3) . . . . ?
O2 C41 C47 C52 -161.6(2) . . . . ?
N2 C14 C10 C12 -45.5(4) . . . . ?
N2 C14 C10 C13 -165.1(3) . . . . ?
N2 C14 C10 C7 78.3(3) . . . . ?
N2 C14 C20 C28 0.4(3) . . . . ?
N2 C27 C33 C40 71.2(4) . . . . ?
N2 C27 C33 C38 -168.1(3) . . . . ?
N2 C27 C33 C39 -50.0(4) . . . . ?
N2 C27 C28 C20 1.1(3) . . . . ?
N1 C15 C16 C2 0.5(3) . . . . ?
N1 C15 C16 C22 -176.8(3) . . . . ?
N5 C12 C19 C1 0.1(4) . . . . ?
N3 C40 C33 C27 -64.9(4) . . . . ?
N3 C40 C33 C38 174.5(3) . . . . ?
N3 C40 C33 C39 56.1(4) . . . . ?
N3 C40 C46 C51 -0.6(4) . . . . ?
N3 C50 C53 C52 -44.7(4) . . . . ?
N3 C50 C53 C48 75.9(3) . . . . ?
N3 C50 C53 C54 -165.0(3) . . . . ?
N3 C50 C51 C46 0.7(4) . . . . ?
N4 C48 C49 C45 -0.3(4) . . . . ?
C40 N3 C50 C53 178.7(3) . . . . ?
C40 N3 C50 C51 -1.2(3) . . . . ?
C6 C9 C11 C17 -0.8(5) . . . . ?
C6 C9 C11 C18 -179.5(3) . . . . ?
C21 C15 C16 C2 179.9(3) . . . . ?
C21 C15 C16 C22 2.6(5) . . . . ?
C21 C30 C31 C22 0.7(5) . . . . ?
C21 C30 C31 C34 -179.8(3) . . . . ?
C29 O2 C41 C47 96.0(3) . . . . ?
C29 C21 C15 N1 -1.6(5) . . . . ?
C29 C21 C15 C16 179.2(3) . . . . ?
C29 C21 C30 C31 179.1(3) . . . . ?
C52 C53 C48 N4 52.2(4) . . . . ?
C52 C53 C48 C49 -132.8(4) . . . . ?
C50 N3 C40 C33 -172.5(3) . . . . ?
C50 N3 C40 C46 1.1(3) . . . . ?
C50 C53 C48 N4 -70.6(4) . . . . ?
C50 C53 C48 C49 104.4(4) . . . . ?
C50 C51 C46 C40 -0.1(4) . . . . ?
C15 N1 C8 C6 178.9(3) . . . . ?
C15 N1 C8 C2 -0.5(3) . . . . ?
C15 C21 C29 O1 2.0(5) . . . . ?
C15 C21 C29 O2 -178.2(3) . . . . ?
C15 C21 C30 C31 0.0(5) . . . . ?
C30 C21 C29 O1 -177.2(3) . . . . ?
C30 C21 C29 O2 2.7(4) . . . . ?
C30 C21 C15 N1 177.6(3) . . . . ?
C30 C21 C15 C16 -1.6(4) . . . . ?
C30 C31 C34 C42 55.2(4) . . . . ?
C30 C31 C34 C43 -63.0(4) . . . . ?
C30 C31 C34 C44 176.6(3) . . . . ?
C14 N2 C27 C33 176.0(3) . . . . ?
C14 N2 C27 C28 -0.9(3) . . . . ?
C14 C10 C12 N5 -50.8(4) . . . . ?
C14 C10 C12 C19 136.2(4) . . . . ?
C14 C10 C7 C5 -54.2(4) . . . . ?
C14 C20 C28 C27 -1.0(4) . . . . ?
C8 N1 C15 C21 -179.3(3) . . . . ?
C8 N1 C15 C16 0.0(3) . . . . ?
C8 C6 C9 C11 1.6(5) . . . . ?
C8 C6 C4 O4 -4.0(5) . . . . ?
C8 C6 C4 O3 176.9(3) . . . . ?
C8 C2 C16 C15 -0.8(3) . . . . ?
C8 C2 C16 C22 176.0(3) . . . . ?
C8 C2 C17 C11 1.3(5) . . . . ?
C22 C31 C34 C42 -125.4(3) . . . . ?
C22 C31 C34 C43 116.5(3) . . . . ?
C22 C31 C34 C44 -4.0(5) . . . . ?
C27 N2 C14 C10 -175.7(3) . . . . ?
C27 N2 C14 C20 0.3(3) . . . . ?
C16 C2 C8 N1 0.8(3) . . . . ?
C16 C2 C8 C6 -178.7(3) . . . . ?
C16 C2 C17 C11 178.9(3) . . . . ?
C16 C22 C31 C30 0.2(5) . . . . ?
C16 C22 C31 C34 -179.2(3) . . . . ?
C31 C22 C16 C2 -178.3(3) . . . . ?
C31 C22 C16 C15 -1.9(5) . . . . ?
C53 C52 C47 C41 177.5(2) . . . . ?
C53 C50 C51 C46 -179.1(3) . . . . ?
C53 C48 C49 C45 -175.9(3) . . . . ?
C48 N4 C37 C32 175.7(3) . . . . ?
C48 N4 C37 C45 -0.2(4) . . . . ?
C48 C49 C45 C37 0.2(4) . . . . ?
C9 C6 C8 N1 179.8(3) . . . . ?
C9 C6 C8 C2 -0.9(4) . . . . ?
C9 C6 C4 O4 176.4(3) . . . . ?
C9 C6 C4 O3 -2.7(5) . . . . ?
C9 C11 C17 C2 -0.7(5) . . . . ?
C9 C11 C18 C23 -39.4(5) . . . . ?
C9 C11 C18 C24 -159.5(3) . . . . ?
C9 C11 C18 C25 78.6(4) . . . . ?
C10 C14 C20 C28 175.8(3) . . . . ?
C10 C12 C19 C1 173.8(3) . . . . ?
C10 C7 C5 C3 176.2(3) . . . . ?
C33 C40 C46 C51 172.1(3) . . . . ?
C33 C27 C28 C20 -175.4(3) . . . . ?
C17 C2 C8 N1 178.9(3) . . . . ?
C17 C2 C8 C6 -0.5(5) . . . . ?
C17 C2 C16 C15 -178.6(3) . . . . ?
C17 C2 C16 C22 -1.8(6) . . . . ?
C17 C11 C18 C23 141.9(4) . . . . ?
C17 C11 C18 C24 21.8(5) . . . . ?
C17 C11 C18 C25 -100.1(4) . . . . ?
C20 C14 C10 C12 139.6(3) . . . . ?
C20 C14 C10 C13 20.0(5) . . . . ?
C20 C14 C10 C7 -96.5(4) . . . . ?
C28 C27 C33 C40 -112.7(4) . . . . ?
C28 C27 C33 C38 8.0(5) . . . . ?
C28 C27 C33 C39 126.1(4) . . . . ?
C12 N5 C26 C1 -0.7(4) . . . . ?
C12 N5 C26 C32 179.7(3) . . . . ?
C12 C10 C7 C5 70.2(4) . . . . ?
C54 C53 C48 N4 170.1(3) . . . . ?
C54 C53 C48 C49 -14.9(5) . . . . ?
C19 C1 C26 N5 0.7(4) . . . . ?
C19 C1 C26 C32 -179.8(3) . . . . ?
C18 C11 C17 C2 178.0(3) . . . . ?
C49 C45 C37 N4 0.0(4) . . . . ?
C49 C45 C37 C32 -175.5(3) . . . . ?
C13 C10 C12 N5 69.2(4) . . . . ?
C13 C10 C12 C19 -103.8(4) . . . . ?
C13 C10 C7 C5 -172.4(3) . . . . ?
C3 O4 C4 O3 5.3(5) . . . . ?
C3 O4 C4 C6 -173.8(3) . . . . ?
C35 C32 C26 N5 -43.2(4) . . . . ?
C35 C32 C26 C1 137.4(4) . . . . ?
C35 C32 C37 N4 132.0(3) . . . . ?
C35 C32 C37 C45 -53.2(5) . . . . ?
C36 C32 C26 N5 -162.7(3) . . . . ?
C36 C32 C26 C1 17.9(5) . . . . ?
C36 C32 C37 N4 -110.5(4) . . . . ?
C36 C32 C37 C45 64.4(5) . . . . ?
C41 O2 C29 O1 -3.0(5) . . . . ?
C41 O2 C29 C21 177.1(3) . . . . ?
C4 O4 C3 C5 154.8(3) . . . . ?
C4 C6 C8 N1 0.2(6) . . . . ?
C4 C6 C8 C2 179.4(3) . . . . ?
C4 C6 C9 C11 -178.7(3) . . . . ?
C7 C10 C12 N5 -174.7(3) . . . . ?
C7 C10 C12 C19 12.2(5) . . . . ?
C26 N5 C12 C10 -174.2(3) . . . . ?
C26 N5 C12 C19 0.4(4) . . . . ?
C26 C1 C19 C12 -0.5(4) . . . . ?
C26 C32 C37 N4 9.6(4) . . . . ?
C26 C32 C37 C45 -175.5(4) . . . . ?
C51 C50 C53 C52 135.1(3) . . . . ?
C51 C50 C53 C48 -104.3(4) . . . . ?
C51 C50 C53 C54 14.8(5) . . . . ?
C47 C52 C53 C50 -40.8(4) . . . . ?
C47 C52 C53 C48 -162.3(3) . . . . ?
C47 C52 C53 C54 79.7(3) . . . . ?
C37 N4 C48 C53 176.4(3) . . . . ?
C37 N4 C48 C49 0.3(4) . . . . ?
C37 C32 C26 N5 78.1(4) . . . . ?
C37 C32 C26 C1 -101.3(4) . . . . ?
C46 C40 C33 C27 123.2(4) . . . . ?
C46 C40 C33 C38 2.6(5) . . . . ?
C46 C40 C33 C39 -115.7(4) . . . . ?
