#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051839.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_7051839
loop_
_publ_author_name
'Plitt, Patrick'
'Lynch, Vincent M.'
'Sessler, Jonathan L.'
_publ_section_title
;
 Oxidation-induced control of self-assembly using a bis-dipyrromethyl
 substituted phenanthroline building block
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              777
_journal_paper_doi               10.1039/b716796b
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C50 H56 N6 O10, C5 H12, C H2 Cl2'
_chemical_formula_sum            'C56 H70 Cl2 N6 O10'
_chemical_formula_weight         1058.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.633(2)
_cell_angle_beta                 99.191(2)
_cell_angle_gamma                111.289(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0307(2)
_cell_length_b                   15.0724(3)
_cell_length_c                   18.4602(4)
_cell_measurement_reflns_used    11017
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2737.00(11)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22637
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laths
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     708
_refine_ls_number_reflns         12451
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+2.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                7493
_reflns_number_total             12451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716796b.txt
_cod_data_source_block           pp187
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2737.00(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051839
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1A Cl 0.71824(13) -0.32593(13) 0.94984(7) 0.1128(5) Uani 1 1 d . . .
Cl2A Cl 0.92297(12) -0.21644(12) 0.88157(8) 0.1126(5) Uani 1 1 d . . .
C1A C 0.7607(4) -0.2983(3) 0.8682(2) 0.0636(10) Uani 1 1 d . . .
H1AA H 0.7465 -0.3598 0.8322 0.076 Uiso 1 1 calc R . .
H1AB H 0.6998 -0.2708 0.8447 0.076 Uiso 1 1 calc R . .
O1 O 0.88258(18) 0.74612(13) 0.65733(11) 0.0366(4) Uani 1 1 d . . .
O2 O 0.6831(2) 0.69012(15) 0.68678(14) 0.0511(6) Uani 1 1 d . . .
O3 O 0.54846(17) 0.35309(12) 0.72607(10) 0.0309(4) Uani 1 1 d . . .
O4 O 0.81928(19) 0.06281(13) 0.75116(11) 0.0383(4) Uani 1 1 d . . .
O5 O 0.9406(2) 0.13940(15) 0.87123(12) 0.0503(6) Uani 1 1 d D . .
O6 O 0.61187(17) -0.12273(12) 0.72204(10) 0.0303(4) Uani 1 1 d . . .
O7 O 0.45868(18) 0.22301(13) 0.81826(10) 0.0336(4) Uani 1 1 d . . .
O8 O 0.57348(19) 0.26879(13) 0.94021(10) 0.0358(4) Uani 1 1 d . . .
O9 O 0.48990(19) -0.45816(13) 0.75761(12) 0.0411(5) Uani 1 1 d . . .
O10 O 0.28918(17) -0.52316(12) 0.78474(10) 0.0325(4) Uani 1 1 d . . .
N1 N 0.6975(2) 0.50663(14) 0.68316(12) 0.0280(5) Uani 1 1 d . . .
H1N H 0.6256 0.5082 0.6972 0.034 Uiso 1 1 calc R . .
N2 N 0.7508(2) 0.22088(15) 0.74175(11) 0.0269(5) Uani 1 1 d . A .
H2N H 0.7136 0.1725 0.7006 0.032 Uiso 1 1 calc R . .
N3 N 0.5271(2) 0.16196(14) 0.62937(11) 0.0257(4) Uani 1 1 d . . .
N4 N 0.4534(2) -0.02089(14) 0.64848(11) 0.0246(4) Uani 1 1 d . . .
N5 N 0.4971(2) 0.05068(14) 0.79809(11) 0.0270(5) Uani 1 1 d . . .
H5N H 0.4561 0.0590 0.7565 0.032 Uiso 1 1 calc R . .
N6 N 0.4536(2) -0.28570(15) 0.75055(11) 0.0276(5) Uani 1 1 d . . .
H6N H 0.5247 -0.2863 0.7349 0.033 Uiso 1 1 calc R . .
C1 C 1.0001(3) 0.9098(2) 0.6475(2) 0.0589(9) Uani 1 1 d . . .
H1A H 1.0805 0.9156 0.6829 0.088 Uiso 1 1 calc R . .
H1B H 0.9973 0.9747 0.6517 0.088 Uiso 1 1 calc R . .
H1C H 1.0023 0.8834 0.5957 0.088 Uiso 1 1 calc R . .
C2 C 0.8787(3) 0.8424(2) 0.6661(2) 0.0511(8) Uani 1 1 d . . .
H2A H 0.8769 0.8677 0.7188 0.061 Uiso 1 1 calc R . .
H2B H 0.7969 0.8380 0.6318 0.061 Uiso 1 1 calc R . .
C3 C 0.7776(3) 0.67576(19) 0.67045(15) 0.0322(6) Uani 1 1 d . . .
C4 C 0.7922(2) 0.58294(18) 0.66430(14) 0.0277(5) Uani 1 1 d . . .
C5 C 0.8882(2) 0.55133(18) 0.64431(13) 0.0271(5) Uani 1 1 d . . .
C6 C 0.8507(2) 0.45356(18) 0.65230(14) 0.0281(5) Uani 1 1 d . . .
C7 C 0.7331(3) 0.42899(17) 0.67666(14) 0.0273(5) Uani 1 1 d . . .
C8 C 0.6493(2) 0.33409(17) 0.69374(14) 0.0265(5) Uani 1 1 d . . .
C9 C 0.7362(2) 0.30762(17) 0.75159(14) 0.0264(5) Uani 1 1 d . . .
C10 C 0.8123(3) 0.36510(18) 0.82313(14) 0.0293(6) Uani 1 1 d . . .
C11 C 0.8724(3) 0.30956(19) 0.85789(14) 0.0301(6) Uani 1 1 d . A .
C12 C 0.8331(2) 0.22048(18) 0.80633(14) 0.0289(5) Uani 1 1 d . . .
C13 C 0.8612(3) 0.1338(2) 0.80587(15) 0.0335(6) Uani 1 1 d . A .
C14 C 0.9710(9) 0.0553(6) 0.8840(5) 0.054(3) Uani 0.67 1 d PD A 1
H14A H 0.8992 -0.0068 0.8520 0.064 Uiso 0.67 1 calc PR A 1
H14B H 0.9780 0.0527 0.9377 0.064 Uiso 0.67 1 calc PR A 1
C15 C 1.0999(6) 0.0689(4) 0.8640(4) 0.0659(16) Uani 0.67 1 d PD A 1
H15A H 1.0925 0.0733 0.8112 0.099 Uiso 0.67 1 calc PR A 1
H15B H 1.1221 0.0128 0.8703 0.099 Uiso 0.67 1 calc PR A 1
H15C H 1.1706 0.1294 0.8972 0.099 Uiso 0.67 1 calc PR A 1
C14A C 0.9847(18) 0.0577(10) 0.8581(9) 0.055(6) Uani 0.33 1 d PD A 2
H14C H 1.0179 0.0550 0.8114 0.066 Uiso 0.33 1 calc PR A 2
H14D H 0.9093 -0.0057 0.8528 0.066 Uiso 0.33 1 calc PR A 2
C15A C 1.0936(14) 0.0775(10) 0.9249(9) 0.096(5) Uani 0.33 1 d PD A 2
H15D H 1.1686 0.1393 0.9284 0.143 Uiso 0.33 1 calc PR A 2
H15E H 1.1240 0.0237 0.9197 0.143 Uiso 0.33 1 calc PR A 2
H15F H 1.0601 0.0824 0.9709 0.143 Uiso 0.33 1 calc PR A 2
C16 C 0.5724(2) 0.25274(18) 0.62026(14) 0.0259(5) Uani 1 1 d . . .
C17 C 0.5381(3) 0.27386(19) 0.55035(14) 0.0317(6) Uani 1 1 d . . .
H17A H 0.5744 0.3393 0.5450 0.038 Uiso 1 1 calc R . .
C18 C 0.4517(3) 0.19889(19) 0.48992(14) 0.0320(6) Uani 1 1 d . . .
H18A H 0.4282 0.2122 0.4423 0.038 Uiso 1 1 calc R . .
C19 C 0.3980(2) 0.10220(18) 0.49872(13) 0.0272(5) Uani 1 1 d . . .
C20 C 0.3012(3) 0.01937(19) 0.44052(14) 0.0311(6) Uani 1 1 d . . .
H20A H 0.2716 0.0285 0.3922 0.037 Uiso 1 1 calc R . .
C21 C 0.2519(3) -0.07106(19) 0.45334(14) 0.0311(6) Uani 1 1 d . . .
H21A H 0.1849 -0.1238 0.4147 0.037 Uiso 1 1 calc R . .
C22 C 0.2990(2) -0.08920(18) 0.52445(13) 0.0269(5) Uani 1 1 d . . .
C23 C 0.2555(3) -0.18156(18) 0.54143(14) 0.0315(6) Uani 1 1 d . . .
H23A H 0.1875 -0.2370 0.5054 0.038 Uiso 1 1 calc R . .
C24 C 0.3112(3) -0.19205(18) 0.61000(14) 0.0308(6) Uani 1 1 d . . .
H24A H 0.2819 -0.2543 0.6218 0.037 Uiso 1 1 calc R . .
C25 C 0.4124(2) -0.10889(17) 0.66233(13) 0.0259(5) Uani 1 1 d . . .
C26 C 0.3968(2) -0.01037(17) 0.58147(13) 0.0245(5) Uani 1 1 d . . .
C27 C 0.4425(2) 0.08760(17) 0.56959(13) 0.0252(5) Uani 1 1 d . . .
C28 C 0.4912(2) -0.11573(17) 0.73667(13) 0.0257(5) Uani 1 1 d . . .
C29 C 0.5248(2) -0.02928(17) 0.80309(14) 0.0264(5) Uani 1 1 d . . .
C30 C 0.5883(3) -0.01559(19) 0.87822(14) 0.0307(6) Uani 1 1 d . . .
C31 C 0.6001(3) 0.07624(19) 0.91870(14) 0.0311(6) Uani 1 1 d . . .
C32 C 0.5425(3) 0.11629(18) 0.86737(13) 0.0282(5) Uani 1 1 d . . .
C33 C 0.5202(3) 0.20588(18) 0.87171(13) 0.0285(5) Uani 1 1 d . . .
C34 C 0.5490(3) 0.35787(19) 0.94785(15) 0.0371(6) Uani 1 1 d . . .
H34A H 0.4521 0.3420 0.9422 0.045 Uiso 1 1 calc R . .
H34B H 0.5791 0.3920 0.9085 0.045 Uiso 1 1 calc R . .
C35 C 0.6267(4) 0.4215(2) 1.02515(17) 0.0529(8) Uani 1 1 d . . .
H35A H 0.5973 0.3863 1.0634 0.079 Uiso 1 1 calc R . .
H35B H 0.6113 0.4821 1.0330 0.079 Uiso 1 1 calc R . .
H35C H 0.7225 0.4378 1.0295 0.079 Uiso 1 1 calc R . .
C36 C 0.4143(2) -0.20974(18) 0.75736(13) 0.0264(5) Uani 1 1 d . . .
C37 C 0.2986(2) -0.23582(18) 0.78344(13) 0.0273(5) Uani 1 1 d . . .
C38 C 0.2663(2) -0.33249(18) 0.79292(13) 0.0271(5) Uani 1 1 d . . .
C39 C 0.3640(2) -0.36206(18) 0.77209(14) 0.0273(5) Uani 1 1 d . . .
C40 C 0.3893(3) -0.45020(18) 0.77044(14) 0.0290(5) Uani 1 1 d . . .
C41 C 0.3115(3) -0.61228(19) 0.78647(18) 0.0391(7) Uani 1 1 d . . .
H41A H 0.3948 -0.5973 0.8245 0.047 Uiso 1 1 calc R . .
H41B H 0.3200 -0.6414 0.7363 0.047 Uiso 1 1 calc R . .
C42 C 0.1933(3) -0.6822(2) 0.8068(2) 0.0585(9) Uani 1 1 d . . .
H42A H 0.1855 -0.6523 0.8563 0.088 Uiso 1 1 calc R . .
H42B H 0.2055 -0.7430 0.8089 0.088 Uiso 1 1 calc R . .
H42C H 0.1116 -0.6970 0.7684 0.088 Uiso 1 1 calc R . .
C43 C 1.0105(3) 0.60547(19) 0.61852(15) 0.0340(6) Uani 1 1 d . . .
H43A H 1.0091 0.6676 0.6102 0.051 Uiso 1 1 calc R . .
H43B H 1.0115 0.5653 0.5712 0.051 Uiso 1 1 calc R . .
H43C H 1.0910 0.6188 0.6573 0.051 Uiso 1 1 calc R . .
C44 C 0.9291(3) 0.3917(2) 0.63948(16) 0.0375(6) Uani 1 1 d . . .
H44A H 1.0103 0.4168 0.6805 0.056 Uiso 1 1 calc R . .
H44B H 0.9540 0.3944 0.5910 0.056 Uiso 1 1 calc R . .
H44C H 0.8741 0.3236 0.6386 0.056 Uiso 1 1 calc R . .
C45 C 0.8281(3) 0.4675(2) 0.85755(16) 0.0389(6) Uani 1 1 d . . .
H45A H 0.9008 0.5149 0.8421 0.058 Uiso 1 1 calc R . .
H45B H 0.8495 0.4795 0.9128 0.058 Uiso 1 1 calc R . .
H45C H 0.7444 0.4748 0.8402 0.058 Uiso 1 1 calc R . .
C46 C 0.9600(3) 0.3441(2) 0.93704(16) 0.0439(7) Uani 1 1 d . . .
H46A H 0.9984 0.2966 0.9463 0.066 Uiso 1 1 calc R A .
H46B H 0.9062 0.3500 0.9735 0.066 Uiso 1 1 calc R . .
H46C H 1.0324 0.4082 0.9428 0.066 Uiso 1 1 calc R . .
C47 C 0.6666(3) 0.1210(2) 1.00124(15) 0.0433(7) Uani 1 1 d . . .
H47A H 0.6496 0.1797 1.0180 0.065 Uiso 1 1 calc R . .
H47B H 0.7634 0.1393 1.0090 0.065 Uiso 1 1 calc R . .
H47C H 0.6302 0.0733 1.0305 0.065 Uiso 1 1 calc R . .
C48 C 0.6342(3) -0.0861(2) 0.91137(17) 0.0435(7) Uani 1 1 d . . .
H48A H 0.5563 -0.1406 0.9164 0.065 Uiso 1 1 calc R . .
H48B H 0.6952 -0.0518 0.9613 0.065 Uiso 1 1 calc R . .
H48C H 0.6809 -0.1117 0.8780 0.065 Uiso 1 1 calc R . .
C49 C 0.2171(3) -0.1762(2) 0.79598(15) 0.0328(6) Uani 1 1 d . . .
H49A H 0.2678 -0.1086 0.7937 0.049 Uiso 1 1 d R . .
H49B H 0.1968 -0.1761 0.8458 0.049 Uiso 1 1 d R . .
H49C H 0.1332 -0.2051 0.7566 0.049 Uiso 1 1 d R . .
C50 C 0.1474(3) -0.38789(19) 0.82089(15) 0.0324(6) Uani 1 1 d . . .
H50A H 0.1436 -0.4538 0.8210 0.049 Uiso 1 1 calc R . .
H50B H 0.0653 -0.3931 0.7875 0.049 Uiso 1 1 calc R . .
H50C H 0.1556 -0.3529 0.8724 0.049 Uiso 1 1 calc R . .
C1B C 0.3548(6) 0.5253(4) 0.5578(3) 0.126(2) Uani 1 1 d . . .
H1B1 H 0.4308 0.5478 0.6018 0.189 Uiso 1 1 calc R . .
H1B2 H 0.3253 0.5786 0.5536 0.189 Uiso 1 1 calc R . .
H1B3 H 0.3824 0.5060 0.5118 0.189 Uiso 1 1 calc R . .
C2B C 0.2520(5) 0.4467(5) 0.5663(3) 0.1038(18) Uani 1 1 d . . .
H2BA H 0.1729 0.4352 0.5262 0.125 Uiso 1 1 calc R . .
H2BB H 0.2322 0.4687 0.6150 0.125 Uiso 1 1 calc R . .
C3B C 0.2553(5) 0.3480(3) 0.5657(3) 0.0774(12) Uani 1 1 d . . .
H3BA H 0.2772 0.3262 0.5177 0.093 Uiso 1 1 calc R . .
H3BB H 0.3321 0.3586 0.6070 0.093 Uiso 1 1 calc R . .
C4B C 0.1420(5) 0.2658(4) 0.5730(3) 0.0876(13) Uani 1 1 d . . .
H4BA H 0.0697 0.2473 0.5269 0.105 Uiso 1 1 calc R . .
H4BB H 0.1099 0.2904 0.6160 0.105 Uiso 1 1 calc R . .
C5B C 0.1547(6) 0.1726(4) 0.5844(4) 0.1122(18) Uani 1 1 d . . .
H5B1 H 0.1784 0.1426 0.5405 0.168 Uiso 1 1 calc R . .
H5B2 H 0.0692 0.1268 0.5900 0.168 Uiso 1 1 calc R . .
H5B3 H 0.2248 0.1878 0.6301 0.168 Uiso 1 1 calc R . .
H3O H 0.520(3) 0.304(2) 0.7464(16) 0.048(8) Uiso 1 1 d . . .
H6O H 0.669(3) -0.064(2) 0.7297(17) 0.054(9) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl2A C1A Cl1A 114.1(2) . . ?
Cl2A C1A H1AA 108.7 . . ?
Cl1A C1A H1AA 108.7 . . ?
Cl2A C1A H1AB 108.7 . . ?
Cl1A C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
C3 O1 C2 116.0(2) . . ?
C8 O3 H3O 101.6(19) . . ?
C13 O5 C14 121.1(4) . . ?
C13 O5 C14A 107.5(5) . . ?
C28 O6 H6O 106(2) . . ?
C33 O8 C34 115.34(15) . . ?
C40 O10 C41 115.23(15) . . ?
C7 N1 C4 109.2(2) . . ?
C7 N1 H1N 125.4 . . ?
C4 N1 H1N 125.4 . . ?
C9 N2 C12 109.4(2) . . ?
C9 N2 H2N 125.3 . . ?
C12 N2 H2N 125.3 . . ?
C16 N3 C27 118.67(18) . . ?
C25 N4 C26 118.87(14) . . ?
C29 N5 C32 110.04(14) . . ?
C29 N5 H5N 125.0 . . ?
C32 N5 H5N 125.0 . . ?
C36 N6 C39 109.07(15) . . ?
C36 N6 H6N 125.5 . . ?
C39 N6 H6N 125.5 . . ?
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 . . ?
O1 C2 C1 108.7(3) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 O1 122.8(2) . . ?
O2 C3 C4 124.6(2) . . ?
O1 C3 C4 112.6(2) . . ?
N1 C4 C5 107.9(2) . . ?
N1 C4 C3 118.8(2) . . ?
C5 C4 C3 133.2(2) . . ?
C4 C5 C6 107.0(2) . . ?
C4 C5 C43 129.0(2) . . ?
C6 C5 C43 123.9(2) . . ?
C7 C6 C5 107.2(2) . . ?
C7 C6 C44 127.4(2) . . ?
C5 C6 C44 125.4(2) . . ?
N1 C7 C6 108.7(2) . . ?
N1 C7 C8 121.8(2) . . ?
C6 C7 C8 129.6(2) . . ?
O3 C8 C7 105.99(19) . . ?
O3 C8 C9 109.16(19) . . ?
C7 C8 C9 109.6(2) . . ?
O3 C8 C16 105.62(19) . . ?
C7 C8 C16 111.1(2) . . ?
C9 C8 C16 114.89(19) . . ?
N2 C9 C10 108.0(2) . . ?
N2 C9 C8 124.9(2) . . ?
C10 C9 C8 127.2(2) . . ?
C9 C10 C11 107.5(2) . . ?
C9 C10 C45 126.5(2) . . ?
C11 C10 C45 126.0(2) . . ?
C12 C11 C10 107.1(2) . . ?
C12 C11 C46 128.4(2) . . ?
C10 C11 C46 124.5(2) . . ?
N2 C12 C11 108.0(2) . . ?
N2 C12 C13 117.2(2) . . ?
C11 C12 C13 134.8(2) . . ?
O4 C13 O5 123.0(2) . . ?
O4 C13 C12 123.9(2) . . ?
O5 C13 C12 113.1(2) . . ?
O5 C14 C15 107.1(5) . . ?
O5 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O5 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
O5 C14A C15A 106.4(8) . . ?
O5 C14A H14C 110.4 . . ?
C15A C14A H14C 110.4 . . ?
O5 C14A H14D 110.4 . . ?
C15A C14A H14D 110.4 . . ?
H14C C14A H14D 108.6 . . ?
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 . . ?
N3 C16 C17 122.1(2) . . ?
N3 C16 C8 115.1(2) . . ?
C17 C16 C8 122.3(2) . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C27 C19 C18 116.8(2) . . ?
C27 C19 C20 118.9(2) . . ?
C18 C19 C20 124.3(2) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C26 C22 C23 116.46(19) . . ?
C26 C22 C21 118.8(2) . . ?
C23 C22 C21 124.7(2) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 118.8(2) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
N4 C25 C24 122.23(17) . . ?
N4 C25 C28 115.22(19) . . ?
C24 C25 C28 122.35(18) . . ?
N4 C26 C22 123.28(17) . . ?
N4 C26 C27 116.91(19) . . ?
C22 C26 C27 119.81(18) . . ?
N3 C27 C19 123.21(17) . . ?
N3 C27 C26 117.02(18) . . ?
C19 C27 C26 119.77(19) . . ?
O6 C28 C36 106.21(17) . . ?
O6 C28 C29 110.25(18) . . ?
C36 C28 C29 109.0(2) . . ?
O6 C28 C25 106.97(17) . . ?
C36 C28 C25 110.4(2) . . ?
C29 C28 C25 113.71(19) . . ?
N5 C29 C30 107.64(19) . . ?
N5 C29 C28 124.31(19) . . ?
C30 C29 C28 128.1(2) . . ?
C29 C30 C31 107.6(2) . . ?
C29 C30 C48 126.9(2) . . ?
C31 C30 C48 125.6(2) . . ?
C32 C31 C30 107.0(2) . . ?
C32 C31 C47 128.0(2) . . ?
C30 C31 C47 124.9(2) . . ?
N5 C32 C31 107.7(2) . . ?
N5 C32 C33 116.92(19) . . ?
C31 C32 C33 135.3(2) . . ?
O7 C33 O8 122.9(2) . . ?
O7 C33 C32 123.6(2) . . ?
O8 C33 C32 113.56(19) . . ?
O8 C34 C35 106.9(2) . . ?
O8 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O8 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
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 . . ?
N6 C36 C37 108.88(19) . . ?
N6 C36 C28 121.6(2) . . ?
C37 C36 C28 129.5(2) . . ?
C36 C37 C38 107.2(2) . . ?
C36 C37 C49 127.2(2) . . ?
C38 C37 C49 125.6(2) . . ?
C39 C38 C37 107.1(2) . . ?
C39 C38 C50 128.9(2) . . ?
C37 C38 C50 124.0(2) . . ?
N6 C39 C38 107.84(19) . . ?
N6 C39 C40 117.9(2) . . ?
C38 C39 C40 134.2(2) . . ?
O9 C40 O10 122.99(19) . . ?
O9 C40 C39 124.1(2) . . ?
O10 C40 C39 112.9(2) . . ?
O10 C41 C42 107.3(2) . . ?
O10 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O10 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C5 C43 H43A 109.5 . . ?
C5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C6 C44 H44A 109.5 . . ?
C6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C45 H45A 109.5 . . ?
C10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C11 C46 H46A 109.5 . . ?
C11 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C11 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C47 H47A 109.5 . . ?
C31 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C31 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C48 H48A 109.5 . . ?
C30 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C30 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C49 H49A 109.5 . . ?
C37 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C37 C49 H49C 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C50 H50A 109.5 . . ?
C38 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C38 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1B C2B C3B 124.4(5) . . ?
C1B C2B H2BA 106.2 . . ?
C3B C2B H2BA 106.2 . . ?
C1B C2B H2BB 106.2 . . ?
C3B C2B H2BB 106.2 . . ?
H2BA C2B H2BB 106.4 . . ?
C4B C3B C2B 122.5(4) . . ?
C4B C3B H3BA 106.7 . . ?
C2B C3B H3BA 106.7 . . ?
C4B C3B H3BB 106.7 . . ?
C2B C3B H3BB 106.7 . . ?
H3BA C3B H3BB 106.6 . . ?
C3B C4B C5B 121.3(4) . . ?
C3B C4B H4BA 107.0 . . ?
C5B C4B H4BA 107.0 . . ?
C3B C4B H4BB 107.0 . . ?
C5B C4B H4BB 107.0 . . ?
H4BA C4B H4BB 106.7 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 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
Cl1A C1A 1.721(4) . ?
Cl2A C1A 1.714(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O1 C3 1.345(3) . ?
O1 C2 1.449(3) . ?
O2 C3 1.211(3) . ?
O3 C8 1.436(3) . ?
O3 H3O 0.86(3) . ?
O4 C13 1.228(3) . ?
O5 C13 1.343(3) . ?
O5 C14 1.469(5) . ?
O5 C14A 1.478(8) . ?
O6 C28 1.436(2) . ?
O6 H6O 0.85(3) . ?
O7 C33 1.225(2) . ?
O8 C33 1.342(2) . ?
O8 C34 1.452(3) . ?
O9 C40 1.213(3) . ?
O10 C40 1.345(2) . ?
O10 C41 1.455(3) . ?
N1 C7 1.356(3) . ?
N1 C4 1.383(3) . ?
N1 H1N 0.8800 . ?
N2 C9 1.361(3) . ?
N2 C12 1.381(3) . ?
N2 H2N 0.8800 . ?
N3 C16 1.326(3) . ?
N3 C27 1.357(2) . ?
N4 C25 1.321(2) . ?
N4 C26 1.355(2) . ?
N5 C29 1.360(2) . ?
N5 C32 1.370(2) . ?
N5 H5N 0.8800 . ?
N6 C36 1.358(2) . ?
N6 C39 1.383(2) . ?
N6 H6N 0.8800 . ?
C1 C2 1.489(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.454(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.419(3) . ?
C5 C43 1.499(3) . ?
C6 C7 1.384(4) . ?
C6 C44 1.499(3) . ?
C7 C8 1.511(3) . ?
C8 C9 1.520(3) . ?
C8 C16 1.544(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.413(4) . ?
C10 C45 1.502(3) . ?
C11 C12 1.384(4) . ?
C11 C46 1.506(3) . ?
C12 C13 1.447(4) . ?
C14 C15 1.477(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14A C15A 1.482(10) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.407(3) . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.409(4) . ?
C18 H18A 0.9500 . ?
C19 C27 1.404(2) . ?
C19 C20 1.438(4) . ?
C20 C21 1.349(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.440(3) . ?
C21 H21A 0.9500 . ?
C22 C26 1.404(2) . ?
C22 C23 1.406(3) . ?
C23 C24 1.376(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.409(2) . ?
C24 H24A 0.9500 . ?
C25 C28 1.543(3) . ?
C26 C27 1.444(3) . ?
C28 C36 1.512(3) . ?
C28 C29 1.519(3) . ?
C29 C30 1.395(3) . ?
C30 C31 1.408(4) . ?
C30 C48 1.507(4) . ?
C31 C32 1.394(3) . ?
C31 C47 1.502(4) . ?
C32 C33 1.450(3) . ?
C34 C35 1.499(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.382(3) . ?
C37 C38 1.417(3) . ?
C37 C49 1.502(3) . ?
C38 C39 1.389(4) . ?
C38 C50 1.500(3) . ?
C39 C40 1.450(3) . ?
C41 C42 1.497(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C1B C2B 1.364(6) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B C3B 1.500(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.449(6) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.506(6) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 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
N1 H1N O9 0.88 2.15 3.010(3) 164.3 1_565
N2 H2N N3 0.88 2.19 2.709(3) 117.0 .
N5 H5N N4 0.88 2.14 2.688(3) 119.8 .
N6 H6N O2 0.88 2.19 3.067(3) 171.6 1_545
O3 H3O O7 0.86(3) 1.98(3) 2.822(2) 163(3) .
O6 H6O O4 0.85(3) 1.95(3) 2.793(2) 172(3) .
C1A H1AA O9 0.99 2.67 3.174(4) 111.8 .
C1A H1AB O2 0.99 2.84 3.279(4) 107.8 1_545
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
C3 O1 C2 C1 -178.5(3) . . . . ?
C2 O1 C3 O2 1.8(4) . . . . ?
C2 O1 C3 C4 -177.0(2) . . . . ?
C7 N1 C4 C5 1.0(3) . . . . ?
C7 N1 C4 C3 -177.3(2) . . . . ?
O2 C3 C4 N1 -4.7(4) . . . . ?
O1 C3 C4 N1 174.1(2) . . . . ?
O2 C3 C4 C5 177.5(3) . . . . ?
O1 C3 C4 C5 -3.7(4) . . . . ?
N1 C4 C5 C6 -0.7(3) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
N1 C4 C5 C43 179.2(2) . . . . ?
C3 C4 C5 C43 -2.8(4) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C43 C5 C6 C7 -179.71(19) . . . . ?
C4 C5 C6 C44 -177.5(2) . . . . ?
C43 C5 C6 C44 2.6(3) . . . . ?
C4 N1 C7 C6 -0.9(3) . . . . ?
C4 N1 C7 C8 179.8(2) . . . . ?
C5 C6 C7 N1 0.5(3) . . . . ?
C44 C6 C7 N1 178.1(2) . . . . ?
C5 C6 C7 C8 179.6(2) . . . . ?
C44 C6 C7 C8 -2.7(4) . . . . ?
N1 C7 C8 O3 -8.2(3) . . . . ?
C6 C7 C8 O3 172.7(2) . . . . ?
N1 C7 C8 C9 -125.9(2) . . . . ?
C6 C7 C8 C9 55.0(3) . . . . ?
N1 C7 C8 C16 106.1(3) . . . . ?
C6 C7 C8 C16 -73.0(3) . . . . ?
C12 N2 C9 C10 1.2(3) . . . . ?
C12 N2 C9 C8 -178.0(2) . . . . ?
O3 C8 C9 N2 119.6(2) . . . . ?
C7 C8 C9 N2 -124.7(2) . . . . ?
C16 C8 C9 N2 1.3(3) . . . . ?
O3 C8 C9 C10 -59.4(3) . . . . ?
C7 C8 C9 C10 56.3(3) . . . . ?
C16 C8 C9 C10 -177.8(2) . . . . ?
N2 C9 C10 C11 -1.3(3) . . . . ?
C8 C9 C10 C11 177.9(2) . . . . ?
N2 C9 C10 C45 178.8(2) . . . . ?
C8 C9 C10 C45 -2.0(4) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C45 C10 C11 C12 -179.2(2) . . . . ?
C9 C10 C11 C46 -178.1(2) . . . . ?
C45 C10 C11 C46 1.8(4) . . . . ?
C9 N2 C12 C11 -0.6(3) . . . . ?
C9 N2 C12 C13 -179.4(2) . . . . ?
C10 C11 C12 N2 -0.2(3) . . . . ?
C46 C11 C12 N2 178.8(2) . . . . ?
C10 C11 C12 C13 178.3(3) . . . . ?
C46 C11 C12 C13 -2.7(5) . . . . ?
C14 O5 C13 O4 -6.6(6) . . . . ?
C14A O5 C13 O4 10.5(10) . . . . ?
C14 O5 C13 C12 174.7(4) . . . . ?
C14A O5 C13 C12 -168.2(9) . . . . ?
N2 C12 C13 O4 2.1(4) . . . . ?
C11 C12 C13 O4 -176.4(3) . . . . ?
N2 C12 C13 O5 -179.2(2) . . . . ?
C11 C12 C13 O5 2.3(4) . . . . ?
C13 O5 C14 C15 95.3(7) . . . . ?
C14A O5 C14 C15 42(2) . . . . ?
C13 O5 C14A C15A 168.2(13) . . . . ?
C14 O5 C14A C15A -57.5(19) . . . . ?
C27 N3 C16 C17 -1.5(3) . . . . ?
C27 N3 C16 C8 170.75(17) . . . . ?
O3 C8 C16 N3 -83.5(2) . . . . ?
C7 C8 C16 N3 162.0(2) . . . . ?
C9 C8 C16 N3 36.8(3) . . . . ?
O3 C8 C16 C17 88.7(3) . . . . ?
C7 C8 C16 C17 -25.8(3) . . . . ?
C9 C8 C16 C17 -150.9(2) . . . . ?
N3 C16 C17 C18 2.1(4) . . . . ?
C8 C16 C17 C18 -169.6(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C27 -3.1(4) . . . . ?
C17 C18 C19 C20 176.5(2) . . . . ?
C27 C19 C20 C21 0.9(4) . . . . ?
C18 C19 C20 C21 -178.6(3) . . . . ?
C19 C20 C21 C22 -3.1(4) . . . . ?
C20 C21 C22 C26 0.9(4) . . . . ?
C20 C21 C22 C23 -178.1(3) . . . . ?
C26 C22 C23 C24 -2.0(4) . . . . ?
C21 C22 C23 C24 177.0(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C26 N4 C25 C24 -0.4(3) . . . . ?
C26 N4 C25 C28 174.57(18) . . . . ?
C23 C24 C25 N4 1.5(3) . . . . ?
C23 C24 C25 C28 -173.06(17) . . . . ?
C25 N4 C26 C22 -2.1(3) . . . . ?
C25 N4 C26 C27 178.53(19) . . . . ?
C23 C22 C26 N4 3.2(3) . . . . ?
C21 C22 C26 N4 -175.84(18) . . . . ?
C23 C22 C26 C27 -177.40(16) . . . . ?
C21 C22 C26 C27 3.5(3) . . . . ?
C16 N3 C27 C19 -1.5(3) . . . . ?
C16 N3 C27 C26 179.19(16) . . . . ?
C18 C19 C27 N3 3.8(3) . . . . ?
C20 C19 C27 N3 -175.78(18) . . . . ?
C18 C19 C27 C26 -176.93(16) . . . . ?
C20 C19 C27 C26 3.5(3) . . . . ?
N4 C26 C27 N3 -7.0(3) . . . . ?
C22 C26 C27 N3 173.61(16) . . . . ?
N4 C26 C27 C19 173.70(16) . . . . ?
C22 C26 C27 C19 -5.7(3) . . . . ?
N4 C25 C28 O6 -80.4(2) . . . . ?
C24 C25 C28 O6 94.5(2) . . . . ?
N4 C25 C28 C36 164.45(18) . . . . ?
C24 C25 C28 C36 -20.6(3) . . . . ?
N4 C25 C28 C29 41.5(3) . . . . ?
C24 C25 C28 C29 -143.5(2) . . . . ?
C32 N5 C29 C30 0.9(2) . . . . ?
C32 N5 C29 C28 -178.7(2) . . . . ?
O6 C28 C29 N5 116.0(2) . . . . ?
C36 C28 C29 N5 -127.8(2) . . . . ?
C25 C28 C29 N5 -4.2(3) . . . . ?
O6 C28 C29 C30 -63.6(3) . . . . ?
C36 C28 C29 C30 52.7(3) . . . . ?
C25 C28 C29 C30 176.3(2) . . . . ?
N5 C29 C30 C31 -0.8(3) . . . . ?
C28 C29 C30 C31 178.8(2) . . . . ?
N5 C29 C30 C48 178.1(2) . . . . ?
C28 C29 C30 C48 -2.3(4) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C48 C30 C31 C32 -178.5(3) . . . . ?
C29 C30 C31 C47 -178.0(3) . . . . ?
C48 C30 C31 C47 3.1(4) . . . . ?
C29 N5 C32 C31 -0.7(2) . . . . ?
C29 N5 C32 C33 -179.8(2) . . . . ?
C30 C31 C32 N5 0.1(3) . . . . ?
C47 C31 C32 N5 178.5(2) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
C47 C31 C32 C33 -2.6(5) . . . . ?
C34 O8 C33 O7 2.2(3) . . . . ?
C34 O8 C33 C32 -177.7(2) . . . . ?
N5 C32 C33 O7 3.4(3) . . . . ?
C31 C32 C33 O7 -175.5(3) . . . . ?
N5 C32 C33 O8 -176.66(17) . . . . ?
C31 C32 C33 O8 4.5(4) . . . . ?
C33 O8 C34 C35 -174.8(2) . . . . ?
C39 N6 C36 C37 0.0(2) . . . . ?
C39 N6 C36 C28 -179.0(2) . . . . ?
O6 C28 C36 N6 -8.2(3) . . . . ?
C29 C28 C36 N6 -127.0(2) . . . . ?
C25 C28 C36 N6 107.4(2) . . . . ?
O6 C28 C36 C37 173.1(2) . . . . ?
C29 C28 C36 C37 54.3(3) . . . . ?
C25 C28 C36 C37 -71.3(3) . . . . ?
N6 C36 C37 C38 0.0(3) . . . . ?
C28 C36 C37 C38 178.9(2) . . . . ?
N6 C36 C37 C49 -177.1(2) . . . . ?
C28 C36 C37 C49 1.7(4) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C49 C37 C38 C39 177.2(2) . . . . ?
C36 C37 C38 C50 179.7(2) . . . . ?
C49 C37 C38 C50 -3.1(4) . . . . ?
C36 N6 C39 C38 -0.1(2) . . . . ?
C36 N6 C39 C40 -178.8(2) . . . . ?
C37 C38 C39 N6 0.1(3) . . . . ?
C50 C38 C39 N6 -179.7(2) . . . . ?
C37 C38 C39 C40 178.5(3) . . . . ?
C50 C38 C39 C40 -1.2(5) . . . . ?
C41 O10 C40 O9 2.1(3) . . . . ?
C41 O10 C40 C39 -177.9(2) . . . . ?
N6 C39 C40 O9 6.6(4) . . . . ?
C38 C39 C40 O9 -171.8(2) . . . . ?
N6 C39 C40 O10 -173.47(16) . . . . ?
C38 C39 C40 O10 8.2(4) . . . . ?
C40 O10 C41 C42 177.3(2) . . . . ?
C1B C2B C3B C4B -178.3(4) . . . . ?
C2B C3B C4B C5B -170.3(5) . . . . ?
