#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178455 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/76/4027646.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_4027646
loop_
_publ_author_name
'Stephen Hanessian'
'Ramkrishna Reddy Vakiti'
'Stéphane Dorich'
'Shyamapada Banerjee'
'Benoît Deschênes-Simard'
_publ_section_title
;
 Total Synthesis of Pactamycin and Pactamycate: A Detailed Account
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9458
_journal_page_last               9472
_journal_paper_doi               10.1021/jo301638z
_journal_volume                  77
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C41 H48 N6 O6'
_chemical_formula_sum            'C41 H48 N6 O6'
_chemical_formula_weight         720.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                113.238(2)
_cell_angle_beta                 90.230(2)
_cell_angle_gamma                101.336(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2487(2)
_cell_length_b                   12.2923(4)
_cell_length_c                   13.6193(5)
_cell_measurement_reflns_used    17409
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.97
_cell_measurement_theta_min      4.01
_cell_volume                     938.62(6)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19035
_diffrn_reflns_theta_full        69.53
_diffrn_reflns_theta_max         69.53
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.5044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), 1819 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²+0.0046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                5153
_reflns_number_total             5353
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo301638z_si_013.cif
_cod_data_source_block           bent95
_cod_original_cell_volume        938.62(5)
_cod_database_code               4027646
loop_
_symmetry_equiv_pos_as_xyz
'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
O1 O 0.5568(4) 0.42044(15) 0.07876(18) 0.0405(3) Uani 1 1 d . . .
O2 O 0.4376(4) 0.40083(15) 0.25971(17) 0.0345(3) Uani 1 1 d . A .
H2 H 0.4506 0.4058 0.2002 0.052 Uiso 1 1 calc R . .
O3 O 0.7534(4) 0.18223(14) 0.26744(17) 0.0346(3) Uani 1 1 d . . .
N1 N 0.5366(4) 0.21850(17) 0.03165(19) 0.0341(3) Uani 1 1 d . . .
H1 H 0.4452 0.1500 -0.0075 0.039(6) Uiso 1 1 calc R . .
N3A N 0.9943(11) 0.3500(3) 0.0685(4) 0.0427(4) Uani 0.84 1 d PD A 1
N4A N 1.0334(11) 0.4589(3) 0.0890(5) 0.0474(4) Uani 0.84 1 d PD A 1
N5A N 1.0807(13) 0.5551(3) 0.0957(6) 0.0665(12) Uani 0.84 1 d PD A 1
N3B N 0.995(5) 0.3495(8) 0.0686(16) 0.0427(4) Uani 0.16 1 d PD A 2
N4B N 1.039(4) 0.4585(10) 0.090(2) 0.0474(4) Uani 0.16 1 d PD A 2
N5B N 1.053(6) 0.5585(12) 0.112(4) 0.0665(12) Uani 0.16 1 d PD A 2
N2 N 0.4315(4) 0.2889(2) -0.0912(2) 0.0457(4) Uani 1 1 d . . .
C1 C 0.6890(4) 0.20951(18) 0.1089(2) 0.0309(4) Uani 1 1 d D A .
C2 C 0.8949(4) 0.31433(19) 0.1528(2) 0.0336(4) Uani 1 1 d D . .
H2A H 1.0066 0.2825 0.1803 0.040 Uiso 1 1 calc R A 1
C3 C 0.8365(4) 0.41689(18) 0.2506(2) 0.0318(4) Uani 1 1 d D A .
H3 H 0.8007 0.4778 0.2252 0.038 Uiso 1 1 calc R B 1
C4 C 0.6186(4) 0.35859(18) 0.2854(2) 0.0300(4) Uani 1 1 d D . .
C5 C 0.5915(4) 0.21912(18) 0.2186(2) 0.0300(4) Uani 1 1 d . A .
C6 C 0.7519(4) 0.0851(2) 0.0487(2) 0.0363(4) Uani 1 1 d D . .
H6 H 0.8171 0.0607 0.1020 0.044 Uiso 1 1 calc R A 1
C7 C 0.9077(5) 0.0808(2) -0.0373(2) 0.0448(5) Uani 1 1 d D A .
H7A H 0.9197 -0.0032 -0.0784 0.067 Uiso 1 1 calc R . .
H7B H 1.0525 0.1303 -0.0035 0.067 Uiso 1 1 calc R . .
H7C H 0.8514 0.1124 -0.0855 0.067 Uiso 1 1 calc R . .
C8 C 0.6339(4) 0.3984(2) 0.4059(2) 0.0338(4) Uani 1 1 d D A .
H8A H 0.7538 0.3689 0.4285 0.041 Uiso 1 1 calc R C 1
H8B H 0.6680 0.4881 0.4414 0.041 Uiso 1 1 calc RD C 1
C9 C 0.3603(4) 0.1463(2) 0.2062(2) 0.0357(4) Uani 1 1 d . . .
H9A H 0.3621 0.0598 0.1788 0.054 Uiso 1 1 calc R A .
H9B H 0.2693 0.1607 0.1557 0.054 Uiso 1 1 calc R . .
H9C H 0.2998 0.1712 0.2760 0.054 Uiso 1 1 calc R . .
C10 C 0.5127(4) 0.3149(2) 0.0104(2) 0.0361(4) Uani 1 1 d . . .
C11 C 0.3858(5) 0.1684(3) -0.1762(2) 0.0555(6) Uani 1 1 d . . .
H11A H 0.5152 0.1331 -0.1819 0.083 Uiso 1 1 calc R . .
H11B H 0.3494 0.1731 -0.2443 0.083 Uiso 1 1 calc R . .
H11C H 0.2619 0.1174 -0.1600 0.083 Uiso 1 1 calc R . .
C12 C 0.3637(6) 0.3834(3) -0.1143(3) 0.0609(7) Uani 1 1 d . . .
H12A H 0.4140 0.4616 -0.0535 0.091 Uiso 1 1 calc R . .
H12B H 0.2035 0.3655 -0.1261 0.091 Uiso 1 1 calc R . .
H12C H 0.4278 0.3868 -0.1788 0.091 Uiso 1 1 calc R . .
O6A O 1.5793(6) 0.9528(2) 0.6380(3) 0.0761(8) Uani 0.84 1 d PDU A 1
N6A N 1.0201(6) 0.4782(3) 0.3314(3) 0.0347(5) Uani 0.84 1 d PD A 1
H6A H 1.1057 0.4348 0.3429 0.061(10) Uiso 0.84 1 calc PR A 1
C13A C 1.0672(6) 0.6017(3) 0.3913(3) 0.0339(5) Uani 0.84 1 d PD A 1
C14A C 0.9283(7) 0.6767(3) 0.3859(4) 0.0428(5) Uani 0.84 1 d PD A 1
H14A H 0.7939 0.6420 0.3416 0.051 Uiso 0.84 1 calc PR A 1
C15A C 0.9869(7) 0.8015(3) 0.4451(4) 0.0495(7) Uani 0.84 1 d PD A 1
H15A H 0.8937 0.8514 0.4389 0.059 Uiso 0.84 1 calc PR A 1
C16A C 1.1764(6) 0.8539(3) 0.5122(3) 0.0476(7) Uani 0.84 1 d PD A 1
H16A H 1.2148 0.9392 0.5517 0.057 Uiso 0.84 1 calc PR A 1
C17A C 1.3127(5) 0.7802(2) 0.5217(3) 0.0427(7) Uani 0.84 1 d PD A 1
C18A C 1.2578(5) 0.6561(2) 0.4616(3) 0.0381(6) Uani 0.84 1 d PD A 1
H18A H 1.3518 0.6068 0.4683 0.046 Uiso 0.84 1 calc PR A 1
C19A C 1.5158(6) 0.8412(3) 0.5981(3) 0.0543(7) Uani 0.84 1 d PDU A 1
C20A C 1.6297(7) 0.7600(4) 0.6270(3) 0.0644(9) Uani 0.84 1 d PD A 1
H20A H 1.7513 0.8093 0.6818 0.097 Uiso 0.84 1 calc PR A 1
H20B H 1.6865 0.7065 0.5630 0.097 Uiso 0.84 1 calc PR A 1
H20C H 1.5256 0.7110 0.6550 0.097 Uiso 0.84 1 calc PR A 1
O6B O 1.638(3) 0.9079(9) 0.6458(13) 0.0761(8) Uani 0.16 1 d PD A 2
N6B N 1.016(3) 0.4681(14) 0.3317(15) 0.0347(5) Uani 0.16 1 d PD A 2
H6B H 1.0902 0.4193 0.3426 0.042 Uiso 0.16 1 calc PR A 2
C13B C 1.078(2) 0.5912(13) 0.3939(12) 0.0339(5) Uani 0.16 1 d PGD A 2
C14B C 0.954(3) 0.6732(18) 0.393(2) 0.0428(5) Uani 0.16 1 d PGD A 2
H14B H 0.8190 0.6453 0.3497 0.051 Uiso 0.16 1 calc PR A 2
C15B C 1.028(3) 0.7962(16) 0.456(2) 0.0495(7) Uani 0.16 1 d PGD A 2
H15B H 0.9431 0.8523 0.4557 0.059 Uiso 0.16 1 calc PR A 2
C16B C 1.225(3) 0.8371(11) 0.5198(15) 0.0476(7) Uani 0.16 1 d PGD A 2
H16B H 1.2758 0.9211 0.5628 0.057 Uiso 0.16 1 calc PR A 2
C17B C 1.349(2) 0.7550(10) 0.5204(13) 0.0427(7) Uani 0.16 1 d PGD A 2
C18B C 1.276(2) 0.6320(10) 0.4575(13) 0.0381(6) Uani 0.16 1 d PGD A 2
H18B H 1.3603 0.5760 0.4580 0.046 Uiso 0.16 1 calc PR A 2
C19B C 1.549(3) 0.7984(10) 0.5984(15) 0.0543(7) Uani 0.16 1 d PD A 2
C20B C 1.634(3) 0.7003(13) 0.6132(18) 0.0644(9) Uani 0.16 1 d PD A 2
H20D H 1.7807 0.6993 0.5878 0.097 Uiso 0.16 1 calc PR A 2
H20E H 1.5356 0.6220 0.5720 0.097 Uiso 0.16 1 calc PR A 2
H20F H 1.6426 0.7152 0.6894 0.097 Uiso 0.16 1 calc PR A 2
O5A O 0.4313(9) 0.3513(10) 0.4381(4) 0.0364(5) Uani 0.84 1 d PD A 1
C21A C 0.4412(7) 0.3940(3) 0.5515(3) 0.0466(8) Uani 0.84 1 d PD A 1
H21A H 0.4549 0.4829 0.5834 0.056 Uiso 0.84 1 calc PR A 1
H21B H 0.5720 0.3761 0.5783 0.056 Uiso 0.84 1 calc PR A 1
C22A C 0.2381(8) 0.3341(3) 0.5853(4) 0.0395(6) Uani 0.84 1 d PD A 1
C23A C 0.1034(8) 0.4023(3) 0.6508(6) 0.0466(9) Uani 0.84 1 d PD A 1
H23A H 0.1362 0.4878 0.6731 0.056 Uiso 0.84 1 calc PR A 1
C24A C -0.0789(7) 0.3471(4) 0.6841(4) 0.0517(11) Uani 0.84 1 d PD A 1
H24A H -0.1699 0.3950 0.7296 0.062 Uiso 0.84 1 calc PR A 1
C25A C -0.1296(11) 0.2237(4) 0.6521(8) 0.0514(9) Uani 0.84 1 d PD A 1
H25A H -0.2546 0.1862 0.6757 0.062 Uiso 0.84 1 calc PR A 1
C26A C 0.0026(12) 0.1543(4) 0.5855(8) 0.0513(9) Uani 0.84 1 d PD A 1
H26A H -0.0347 0.0685 0.5606 0.062 Uiso 0.84 1 calc PR A 1
C27A C 0.1897(10) 0.2098(3) 0.5549(5) 0.0479(8) Uani 0.84 1 d PD A 1
H27A H 0.2853 0.1623 0.5128 0.058 Uiso 0.84 1 calc PR A 1
O5B O 0.430(4) 0.356(6) 0.4391(19) 0.0364(5) Uani 0.16 1 d PD A 2
C21B C 0.457(3) 0.3688(19) 0.5470(16) 0.0466(8) Uani 0.16 1 d PD A 2
H21C H 0.5015 0.4559 0.5951 0.056 Uiso 0.16 1 calc PRD A 2
H21D H 0.5741 0.3283 0.5549 0.056 Uiso 0.16 1 calc PR A 2
C22B C 0.246(4) 0.3136(15) 0.578(2) 0.0395(6) Uani 0.16 1 d PD A 2
C23B C 0.124(5) 0.3849(17) 0.650(3) 0.0466(9) Uani 0.16 1 d PD A 2
H23B H 0.1595 0.4703 0.6718 0.056 Uiso 0.16 1 calc PR A 2
C24B C -0.049(4) 0.333(2) 0.692(3) 0.0517(11) Uani 0.16 1 d PD A 2
H24B H -0.1187 0.3829 0.7486 0.062 Uiso 0.16 1 calc PR A 2
C25B C -0.120(6) 0.209(2) 0.651(4) 0.0514(9) Uani 0.16 1 d PD A 2
H25B H -0.2553 0.1736 0.6681 0.062 Uiso 0.16 1 calc PR A 2
C26B C 0.010(6) 0.1374(18) 0.584(4) 0.0513(9) Uani 0.16 1 d PD A 2
H26B H -0.0149 0.0536 0.5702 0.062 Uiso 0.16 1 calc PR A 2
C27B C 0.176(6) 0.1888(15) 0.539(3) 0.0479(8) Uani 0.16 1 d PD A 2
H27B H 0.2418 0.1384 0.4800 0.058 Uiso 0.16 1 calc PR A 2
C28 C 0.6953(5) 0.1341(2) 0.3462(2) 0.0430(5) Uani 1 1 d . . .
H28A H 0.5569 0.1558 0.3745 0.052 Uiso 1 1 calc R . .
H28B H 0.8111 0.1710 0.4067 0.052 Uiso 1 1 calc R . .
C29 C 0.6671(5) -0.0020(2) 0.2999(2) 0.0385(4) Uani 1 1 d . . .
C30 C 0.4753(5) -0.0769(2) 0.3051(2) 0.0470(5) Uani 1 1 d . . .
H30 H 0.3585 -0.0420 0.3394 0.056 Uiso 1 1 calc R . .
C31 C 0.4499(5) -0.2009(2) 0.2617(3) 0.0540(6) Uani 1 1 d . . .
H31 H 0.3173 -0.2506 0.2672 0.065 Uiso 1 1 calc R . .
C32 C 0.6165(6) -0.2535(2) 0.2100(3) 0.0540(6) Uani 1 1 d . . .
H32 H 0.5974 -0.3392 0.1778 0.065 Uiso 1 1 calc R . .
C33 C 0.8122(5) -0.1795(2) 0.2058(3) 0.0531(6) Uani 1 1 d . . .
H33 H 0.9291 -0.2148 0.1720 0.064 Uiso 1 1 calc R . .
C34 C 0.8375(5) -0.0555(2) 0.2503(2) 0.0449(5) Uani 1 1 d . . .
H34 H 0.9722 -0.0057 0.2474 0.054 Uiso 1 1 calc R . .
O4A O 0.5456(10) 0.0015(3) -0.0004(8) 0.0407(5) Uani 0.84 1 d PD A 1
C35A C 0.5375(9) -0.1192(4) -0.0122(6) 0.0486(12) Uani 0.84 1 d PD A 1
H35A H 0.5465 -0.1228 0.0590 0.058 Uiso 0.84 1 calc PR A 1
H35B H 0.6613 -0.1496 -0.0511 0.058 Uiso 0.84 1 calc PR A 1
C36A C 0.3227(8) -0.1944(5) -0.0747(5) 0.0463(6) Uani 0.84 1 d PD A 1
C37A C 0.1772(7) -0.2636(4) -0.0348(4) 0.0576(9) Uani 0.84 1 d PD A 1
H37A H 0.2150 -0.2658 0.0320 0.069 Uiso 0.84 1 calc PR A 1
C38A C -0.0219(7) -0.3292(4) -0.0908(4) 0.0629(10) Uani 0.84 1 d PD A 1
H38A H -0.1216 -0.3751 -0.0618 0.075 Uiso 0.84 1 calc PR A 1
C39A C -0.0771(7) -0.3288(4) -0.1877(3) 0.0635(10) Uani 0.84 1 d PD A 1
H39A H -0.2149 -0.3738 -0.2261 0.076 Uiso 0.84 1 calc PR A 1
C40A C 0.0681(8) -0.2628(4) -0.2289(3) 0.0712(10) Uani 0.84 1 d PD A 1
H40A H 0.0317 -0.2633 -0.2969 0.085 Uiso 0.84 1 calc PR A 1
C41A C 0.2671(8) -0.1954(4) -0.1725(3) 0.0626(10) Uani 0.84 1 d PD A 1
H41A H 0.3660 -0.1493 -0.2017 0.075 Uiso 0.84 1 calc PR A 1
O4B O 0.549(5) -0.0003(16) 0.002(4) 0.0407(5) Uani 0.16 1 d PD A 2
C35B C 0.554(5) -0.124(2) -0.027(4) 0.0486(12) Uani 0.16 1 d PD A 2
H35C H 0.6055 -0.1361 0.0358 0.058 Uiso 0.16 1 calc PR A 2
H35D H 0.6554 -0.1492 -0.0835 0.058 Uiso 0.16 1 calc PR A 2
C36B C 0.325(3) -0.199(2) -0.069(2) 0.0463(6) Uani 0.16 1 d PGD A 2
C37B C 0.217(4) -0.279(2) -0.027(2) 0.0576(9) Uani 0.16 1 d PGD A 2
H37B H 0.2863 -0.2866 0.0316 0.069 Uiso 0.16 1 calc PR A 2
C38B C 0.008(3) -0.3476(19) -0.070(2) 0.0629(10) Uani 0.16 1 d PGD A 2
H38B H -0.0652 -0.4022 -0.0416 0.075 Uiso 0.16 1 calc PR A 2
C39B C -0.093(3) -0.336(2) -0.1559(18) 0.0635(10) Uani 0.16 1 d PGD A 2
H39B H -0.2356 -0.3834 -0.1857 0.076 Uiso 0.16 1 calc PR A 2
C40B C 0.015(4) -0.257(2) -0.1980(14) 0.0712(10) Uani 0.16 1 d PGD A 2
H40B H -0.0545 -0.2489 -0.2565 0.085 Uiso 0.16 1 calc PR A 2
C41B C 0.223(4) -0.188(2) -0.155(2) 0.0626(10) Uani 0.16 1 d PGD A 2
H41B H 0.2970 -0.1333 -0.1833 0.075 Uiso 0.16 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C4 O2 H2 109.5 ?
C28 O3 C5 120.32(15) y
C10 N1 C1 130.89(17) y
C10 N1 H1 114.6 ?
C1 N1 H1 114.6 ?
N4A N3A C2 115.8(3) y
N5A N4A N3A 171.2(6) y
N4B N3B C2 116.0(15) y
N5B N4B N3B 171.2(13) y
C10 N2 C11 123.82(19) y
C10 N2 C12 119.0(2) y
C11 N2 C12 116.9(2) y
N1 C1 C2 115.61(15) y
N1 C1 C6 104.66(15) y
C2 C1 C6 111.58(14) y
N1 C1 C5 114.28(14) y
C2 C1 C5 99.50(14) y
C6 C1 C5 111.45(15) y
N3B C2 C3 116.1(5) y
N3A C2 C3 115.80(17) y
N3B C2 C1 112.9(11) y
N3A C2 C1 112.8(3) y
C3 C2 C1 108.23(14) y
N3B C2 H2A 106.0 ?
N3A C2 H2A 106.5 ?
C3 C2 H2A 106.5 ?
C1 C2 H2A 106.5 ?
N6B C3 C2 109.7(8) y
N6A C3 C2 111.7(2) y
N6B C3 C4 114.4(10) y
N6A C3 C4 117.2(2) y
C2 C3 C4 105.83(14) y
N6B C3 H3 112.1 ?
N6A C3 H3 107.2 ?
C2 C3 H3 107.2 ?
C4 C3 H3 107.2 ?
O2 C4 C8 105.84(14) y
O2 C4 C5 110.90(14) y
C8 C4 C5 115.35(15) y
O2 C4 C3 110.40(14) y
C8 C4 C3 110.23(15) y
C5 C4 C3 104.17(14) y
O3 C5 C9 114.61(15) y
O3 C5 C4 105.85(14) y
C9 C5 C4 114.34(14) y
O3 C5 C1 102.06(13) y
C9 C5 C1 114.43(15) y
C4 C5 C1 104.21(13) y
O4B C6 C7 110.2(16) y
O4A C6 C7 109.3(3) y
O4B C6 C1 105.7(11) y
O4A C6 C1 104.6(2) y
C7 C6 C1 115.13(16) y
O4B C6 H6 107.1 ?
O4A C6 H6 109.2 ?
C7 C6 H6 109.2 ?
C1 C6 H6 109.2 ?
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
O5B C8 C4 110.6(9) y
O5A C8 C4 110.2(2) y
O5B C8 H8A 111.2 ?
O5A C8 H8A 109.6 ?
C4 C8 H8A 109.6 ?
O5B C8 H8B 107.6 ?
O5A C8 H8B 109.6 ?
C4 C8 H8B 109.6 ?
H8A C8 H8B 108.1 ?
C5 C9 H9A 109.5 ?
C5 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C5 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
O1 C10 N1 122.86(19) y
O1 C10 N2 121.05(18) y
N1 C10 N2 116.08(19) y
N2 C11 H11A 109.5 ?
N2 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
N2 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
N2 C12 H12A 109.5 ?
N2 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
N2 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
C13A N6A C3 123.1(3) y
C13A N6A H6A 118.5 ?
C3 N6A H6A 118.5 ?
N6A C13A C18A 119.8(2) y
N6A C13A C14A 122.4(2) y
C18A C13A C14A 117.8(2) y
C15A C14A C13A 120.2(2) y
C15A C14A H14A 119.9 ?
C13A C14A H14A 119.9 ?
C16A C15A C14A 121.3(2) y
C16A C15A H15A 119.4 ?
C14A C15A H15A 119.4 ?
C15A C16A C17A 119.3(2) y
C15A C16A H16A 120.4 ?
C17A C16A H16A 120.4 ?
C18A C17A C16A 119.9(2) y
C18A C17A C19A 122.7(2) y
C16A C17A C19A 117.4(2) y
C17A C18A C13A 121.4(2) y
C17A C18A H18A 119.3 ?
C13A C18A H18A 119.3 ?
O6A C19A C20A 122.2(3) y
O6A C19A C17A 121.4(3) y
C20A C19A C17A 116.3(3) y
C13B N6B C3 122.6(11) y
C13B N6B H6B 118.7 ?
C3 N6B H6B 118.7 ?
N6B C13B C14B 122.9(5) y
N6B C13B C18B 117.1(5) y
C14B C13B C18B 120.0 y
C13B C14B C15B 120.0 y
C13B C14B H14B 120.0 ?
C15B C14B H14B 120.0 ?
C14B C15B C16B 120.0 y
C14B C15B H15B 120.0 ?
C16B C15B H15B 120.0 ?
C17B C16B C15B 120.0 y
C17B C16B H16B 120.0 ?
C15B C16B H16B 120.0 ?
C16B C17B C18B 120.0 y
C16B C17B C19B 119.3(5) y
C18B C17B C19B 120.3(5) y
C17B C18B C13B 120.0 y
C17B C18B H18B 120.0 ?
C13B C18B H18B 120.0 ?
O6B C19B C20B 122.9(8) y
O6B C19B C17B 122.4(8) y
C20B C19B C17B 114.7(6) y
C19B C20B H20D 109.5 ?
C19B C20B H20E 109.5 ?
H20D C20B H20E 109.5 ?
C19B C20B H20F 109.5 ?
H20D C20B H20F 109.5 ?
H20E C20B H20F 109.5 ?
C21A O5A C8 110.3(3) y
O5A C21A C22A 110.4(2) y
O5A C21A H21A 109.6 ?
C22A C21A H21A 109.6 ?
O5A C21A H21B 109.6 ?
C22A C21A H21B 109.6 ?
H21A C21A H21B 108.1 ?
C23A C22A C27A 118.9(2) y
C23A C22A C21A 120.8(2) y
C27A C22A C21A 120.2(2) y
C22A C23A C24A 120.5(2) y
C22A C23A H23A 119.8 ?
C24A C23A H23A 119.8 ?
C25A C24A C23A 120.6(2) y
C25A C24A H24A 119.7 ?
C23A C24A H24A 119.7 ?
C24A C25A C26A 119.5(2) y
C24A C25A H25A 120.3 ?
C26A C25A H25A 120.3 ?
C25A C26A C27A 120.0(3) y
C25A C26A H26A 120.0 ?
C27A C26A H26A 120.0 ?
C22A C27A C26A 120.4(3) y
C22A C27A H27A 119.8 ?
C26A C27A H27A 119.8 ?
C21B O5B C8 110.5(15) y
O5B C21B C22B 110.2(7) y
O5B C21B H21C 109.6 ?
C22B C21B H21C 109.6 ?
O5B C21B H21D 109.6 ?
C22B C21B H21D 109.6 ?
H21C C21B H21D 108.1 ?
C23B C22B C27B 118.8(6) y
C23B C22B C21B 121.2(7) y
C27B C22B C21B 120.0(7) y
C22B C23B C24B 120.3(7) y
C22B C23B H23B 119.8 ?
C24B C23B H23B 119.8 ?
C25B C24B C23B 120.3(7) y
C25B C24B H24B 119.9 ?
C23B C24B H24B 119.9 ?
C24B C25B C26B 118.9(8) y
C24B C25B H25B 120.6 ?
C26B C25B H25B 120.6 ?
C25B C26B C27B 119.4(9) y
C25B C26B H26B 120.3 ?
C27B C26B H26B 120.3 ?
C22B C27B C26B 120.0(8) y
C22B C27B H27B 120.0 ?
C26B C27B H27B 120.0 ?
O3 C28 C29 111.68(18) y
O3 C28 H28A 109.3 ?
C29 C28 H28A 109.3 ?
O3 C28 H28B 109.3 ?
C29 C28 H28B 109.3 ?
H28A C28 H28B 107.9 ?
C30 C29 C34 118.20(19) y
C30 C29 C28 121.69(19) y
C34 C29 C28 120.11(19) y
C31 C30 C29 121.3(2) y
C31 C30 H30 119.3 ?
C29 C30 H30 119.3 ?
C30 C31 C32 120.3(2) y
C30 C31 H31 119.9 ?
C32 C31 H31 119.9 ?
C31 C32 C33 119.2(2) y
C31 C32 H32 120.4 ?
C33 C32 H32 120.4 ?
C34 C33 C32 120.3(2) y
C34 C33 H33 119.9 ?
C32 C33 H33 119.9 ?
C33 C34 C29 120.7(2) y
C33 C34 H34 119.7 ?
C29 C34 H34 119.7 ?
C35A O4A C6 114.6(6) y
O4A C35A C36A 106.8(4) y
O4A C35A H35A 110.4 ?
C36A C35A H35A 110.4 ?
O4A C35A H35B 110.4 ?
C36A C35A H35B 110.4 ?
H35A C35A H35B 108.6 ?
C41A C36A C37A 118.6(3) y
C41A C36A C35A 120.5(4) y
C37A C36A C35A 120.8(4) y
C38A C37A C36A 120.6(3) y
C38A C37A H37A 119.7 ?
C36A C37A H37A 119.7 ?
C39A C38A C37A 120.5(3) y
C39A C38A H38A 119.8 ?
C37A C38A H38A 119.8 ?
C38A C39A C40A 119.3(3) y
C38A C39A H39A 120.4 ?
C40A C39A H39A 120.4 ?
C39A C40A C41A 120.6(3) y
C39A C40A H40A 119.7 ?
C41A C40A H40A 119.7 ?
C36A C41A C40A 120.4(3) y
C36A C41A H41A 119.8 ?
C40A C41A H41A 119.8 ?
C35B O4B C6 116(3) y
O4B C35B C36B 108.4(19) y
O4B C35B H35C 110.0 ?
C36B C35B H35C 110.0 ?
O4B C35B H35D 110.0 ?
C36B C35B H35D 110.0 ?
H35C C35B H35D 108.4 ?
C37B C36B C41B 120.0 y
C37B C36B C35B 122.7(17) y
C41B C36B C35B 117.3(17) y
C38B C37B C36B 120.0 y
C38B C37B H37B 120.0 ?
C36B C37B H37B 120.0 ?
C37B C38B C39B 120.0 y
C37B C38B H38B 120.0 ?
C39B C38B H38B 120.0 ?
C40B C39B C38B 120.0 y
C40B C39B H39B 120.0 ?
C38B C39B H39B 120.0 ?
C39B C40B C41B 120.0 y
C39B C40B H40B 120.0 ?
C41B C40B H40B 120.0 ?
C40B C41B C36B 120.0 y
C40B C41B H41B 120.0 ?
C36B C41B H41B 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 1.237(3) y
O2 C4 1.429(2) y
O2 H2 0.8400 ?
O3 C28 1.433(3) y
O3 C5 1.444(2) y
N1 C10 1.361(3) y
N1 C1 1.466(2) y
N1 H1 0.8800 ?
N3a N4a 1.227(2) y
N3a C2 1.481(3) y
N4a N5a 1.128(3) y
N3b N4b 1.227(3) y
N3b C2 1.479(12) y
N4b N5b 1.128(3) y
N2 C10 1.362(3) y
N2 C11 1.447(3) y
N2 C12 1.452(3) y
C1 C2 1.552(2) y
C1 C6 1.554(3) y
C1 C5 1.586(3) y
C2 C3 1.534(3) y
C2 H2a 1.0000 ?
C3 N6b 1.428(13) y
C3 N6a 1.446(3) y
C3 C4 1.576(2) y
C3 H3 1.0000 ?
C4 C8 1.513(3) y
C4 C5 1.565(2) y
C5 C9 1.512(2) y
C6 O4b 1.43(3) y
C6 O4a 1.447(6) y
C6 C7 1.517(3) y
C6 H6 1.0000 ?
C7 H7a 0.9800 ?
C7 H7b 0.9800 ?
C7 H7c 0.9800 ?
C8 O5b 1.424(16) y
C8 O5a 1.431(4) y
C8 H8a 0.9900 ?
C8 H8b 0.9900 ?
C9 H9a 0.9800 ?
C9 H9b 0.9800 ?
C9 H9c 0.9800 ?
C11 H11a 0.9800 ?
C11 H11b 0.9800 ?
C11 H11c 0.9800 ?
C12 H12a 0.9800 ?
C12 H12b 0.9800 ?
C12 H12c 0.9800 ?
O6a C19a 1.236(4) y
N6a C13a 1.379(2) y
N6a H6a 0.8800 ?
C13a C18a 1.398(3) y
C13a C14a 1.405(3) y
C14a C15a 1.393(3) y
C14a H14a 0.9500 ?
C15a C16a 1.371(3) y
C15a H15a 0.9500 ?
C16a C17a 1.399(3) y
C16a H16a 0.9500 ?
C17a C18a 1.387(3) y
C17a C19a 1.502(4) y
C18a H18a 0.9500 ?
C19a C20a 1.498(5) y
C20a H20a 0.9800 ?
C20a H20b 0.9800 ?
C20a H20c 0.9800 ?
O6b C19b 1.247(6) y
N6b C13b 1.383(4) y
N6b H6b 0.8800 ?
C13b C14b 1.3900 y
C13b C18b 1.3900 y
C14b C15b 1.3900 y
C14b H14b 0.9500 ?
C15b C16b 1.3900 y
C15b H15b 0.9500 ?
C16b C17b 1.3900 y
C16b H16b 0.9500 ?
C17b C18b 1.3900 y
C17b C19b 1.501(5) y
C18b H18b 0.9500 ?
C19b C20b 1.490(7) y
C20b H20d 0.9800 ?
C20b H20e 0.9800 ?
C20b H20f 0.9800 ?
O5a C21a 1.418(4) y
C21a C22a 1.505(3) y
C21a H21a 0.9900 ?
C21a H21b 0.9900 ?
C22a C23a 1.378(4) y
C22a C27a 1.384(4) y
C23a C24a 1.381(4) y
C23a H23a 0.9500 ?
C24a C25a 1.371(4) y
C24a H24a 0.9500 ?
C25a C26a 1.380(4) y
C25a H25a 0.9500 ?
C26a C27a 1.386(4) y
C26a H26a 0.9500 ?
C27a H27a 0.9500 ?
O5b C21b 1.419(6) y
C21b C22b 1.505(5) y
C21b H21c 0.9900 ?
C21b H21d 0.9900 ?
C22b C23b 1.378(5) y
C22b C27b 1.384(6) y
C23b C24b 1.382(6) y
C23b H23b 0.9500 ?
C24b C25b 1.372(6) y
C24b H24b 0.9500 ?
C25b C26b 1.381(6) y
C25b H25b 0.9500 ?
C26b C27b 1.388(6) y
C26b H26b 0.9500 ?
C27b H27b 0.9500 ?
C28 C29 1.510(3) y
C28 H28a 0.9900 ?
C28 H28b 0.9900 ?
C29 C30 1.381(3) y
C29 C34 1.397(3) y
C30 C31 1.375(3) y
C30 H30 0.9500 ?
C31 C32 1.381(4) y
C31 H31 0.9500 ?
C32 C33 1.390(4) y
C32 H32 0.9500 ?
C33 C34 1.376(3) y
C33 H33 0.9500 ?
C34 H34 0.9500 ?
O4a C35a 1.419(5) y
C35a C36a 1.505(4) y
C35a H35a 0.9900 ?
C35a H35b 0.9900 ?
C36a C41a 1.370(5) y
C36a C37a 1.382(4) y
C37a C38a 1.376(5) y
C37a H37a 0.9500 ?
C38a C39a 1.365(5) y
C38a H38a 0.9500 ?
C39a C40a 1.367(6) y
C39a H39a 0.9500 ?
C40a C41a 1.381(5) y
C40a H40a 0.9500 ?
C41a H41a 0.9500 ?
O4b C35b 1.419(17) y
C35b C36b 1.511(15) y
C35b H35c 0.9900 ?
C35b H35d 0.9900 ?
C36b C37b 1.3900 y
C36b C41b 1.3900 y
C37b C38b 1.3900 y
C37b H37b 0.9500 ?
C38b C39b 1.3900 y
C38b H38b 0.9500 ?
C39b C40b 1.3900 y
C39b H39b 0.9500 ?
C40b C41b 1.3900 y
C40b H40b 0.9500 ?
C41b H41b 0.9500 ?
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
O2 H2 O1 0.84 1.84 2.664(2) 164.7 . y
N1 H1 O4A 0.88 2.08 2.539(6) 111.7 . y
N1 H1 O4B 0.88 2.12 2.57(3) 111 . y
N6A H6A O2 0.88 2.4 2.988(4) 124.8 1_655 y
N6B H6B O2 0.88 2.46 2.970(19) 117.5 1_655 y
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_publ_flag
C10 N1 C1 C2 -18.4(3) y
C10 N1 C1 C6 -141.60(19) y
C10 N1 C1 C5 96.2(2) y
N4B N3B C2 N3A 57(100) y
N4B N3B C2 C3 6(3) y
N4B N3B C2 C1 132(2) y
N4A N3A C2 N3B -124(100) y
N4A N3A C2 C3 4.9(7) y
N4A N3A C2 C1 130.4(5) y
N1 C1 C2 N3B -43.0(11) y
C6 C1 C2 N3B 76.4(11) y
C5 C1 C2 N3B -165.9(11) y
N1 C1 C2 N3A -42.6(3) y
C6 C1 C2 N3A 76.8(3) y
C5 C1 C2 N3A -165.4(2) y
N1 C1 C2 C3 86.90(19) y
C6 C1 C2 C3 -153.66(15) y
C5 C1 C2 C3 -35.95(17) y
N3B C2 C3 N6B -91.7(19) y
N3A C2 C3 N6B -92.1(11) y
C1 C2 C3 N6B 140.1(11) y
N3B C2 C3 N6A -86.9(16) y
N3A C2 C3 N6A -87.3(4) y
C1 C2 C3 N6A 144.9(2) y
N3B C2 C3 C4 144.5(15) y
N3A C2 C3 C4 144.1(3) y
C1 C2 C3 C4 16.28(19) y
N6B C3 C4 O2 131.0(8) y
N6A C3 C4 O2 126.6(2) y
C2 C3 C4 O2 -108.19(16) y
N6B C3 C4 C8 14.4(8) y
N6A C3 C4 C8 10.0(3) y
C2 C3 C4 C8 135.22(16) y
N6B C3 C4 C5 -109.9(8) y
N6A C3 C4 C5 -114.3(2) y
C2 C3 C4 C5 10.92(18) y
C28 O3 C5 C9 -32.0(2) y
C28 O3 C5 C4 94.96(18) y
C28 O3 C5 C1 -156.29(16) y
O2 C4 C5 O3 -167.45(14) y
C8 C4 C5 O3 -47.16(18) y
C3 C4 C5 O3 73.78(16) y
O2 C4 C5 C9 -40.3(2) y
C8 C4 C5 C9 79.97(19) y
C3 C4 C5 C9 -159.09(16) y
O2 C4 C5 C1 85.34(16) y
C8 C4 C5 C1 -154.38(14) y
C3 C4 C5 C1 -33.43(16) y
N1 C1 C5 O3 168.36(15) y
C2 C1 C5 O3 -67.84(15) y
C6 C1 C5 O3 49.96(17) y
N1 C1 C5 C9 44.0(2) y
C2 C1 C5 C9 167.76(14) y
C6 C1 C5 C9 -74.43(18) y
N1 C1 C5 C4 -81.63(17) y
C2 C1 C5 C4 42.17(15) y
C6 C1 C5 C4 159.97(14) y
N1 C1 C6 O4B -48(2) y
C2 C1 C6 O4B -174(2) y
C5 C1 C6 O4B 76(2) y
N1 C1 C6 O4A -45.9(5) y
C2 C1 C6 O4A -171.6(5) y
C5 C1 C6 O4A 78.1(5) y
N1 C1 C6 C7 74.0(2) y
C2 C1 C6 C7 -51.7(2) y
C5 C1 C6 C7 -161.94(17) y
O2 C4 C8 O5B 55(3) y
C5 C4 C8 O5B -68(3) y
C3 C4 C8 O5B 174(3) y
O2 C4 C8 O5A 57.2(6) y
C5 C4 C8 O5A -65.9(6) y
C3 C4 C8 O5A 176.5(6) y
C1 N1 C10 O1 -29.3(3) y
C1 N1 C10 N2 152.14(19) y
C11 N2 C10 O1 177.1(2) y
C12 N2 C10 O1 -9.9(3) y
C11 N2 C10 N1 -4.3(3) y
C12 N2 C10 N1 168.7(2) y
N6B C3 N6A C13A -151(12) y
C2 C3 N6A C13A 142.0(3) y
C4 C3 N6A C13A -95.7(3) y
C3 N6A C13A C18A -174.6(4) y
C3 N6A C13A C14A 6.3(5) y
N6A C13A C14A C15A -177.7(3) y
C18A C13A C14A C15A 3.2(4) y
C13A C14A C15A C16A -2.0(4) y
C14A C15A C16A C17A -0.4(4) y
C15A C16A C17A C18A 1.6(4) y
C15A C16A C17A C19A -178.6(4) y
C16A C17A C18A C13A -0.3(4) y
C19A C17A C18A C13A 179.8(4) y
N6A C13A C18A C17A 178.8(3) y
C14A C13A C18A C17A -2.0(3) y
C18A C17A C19A O6A 168.5(3) y
C16A C17A C19A O6A -11.3(5) y
C18A C17A C19A C20A -14.3(5) y
C16A C17A C19A C20A 165.8(3) y
N6A C3 N6B C13B 26(11) y
C2 C3 N6B C13B 140.8(10) y
C4 C3 N6B C13B -100.5(13) y
C3 N6B C13B C14B 9.1(17) y
C3 N6B C13B C18B -169.7(17) y
N6B C13B C14B C15B -178.8(8) y
C18B C13B C14B C15B 0.0 y
C13B C14B C15B C16B 0.0 y
C14B C15B C16B C17B 0.0 y
C15B C16B C17B C18B 0.0 y
C15B C16B C17B C19B -173.3(19) y
C16B C17B C18B C13B 0.0 y
C19B C17B C18B C13B 173.2(19) y
N6B C13B C18B C17B 178.8(7) y
C14B C13B C18B C17B 0.0 y
C16B C17B C19B O6B -17(3) y
C18B C17B C19B O6B 170.2(18) y
C16B C17B C19B C20B 164.3(19) y
C18B C17B C19B C20B -9(2) y
O5B C8 O5A C21A -76(29) y
C4 C8 O5A C21A -176.8(6) y
C8 O5A C21A C22A -173.8(6) y
O5A C21A C22A C23A -120.6(7) y
O5A C21A C22A C27A 62.5(9) y
C27A C22A C23A C24A -1.0(9) y
C21A C22A C23A C24A -178.0(5) y
C22A C23A C24A C25A -0.4(10) y
C23A C24A C25A C26A -0.4(12) y
C24A C25A C26A C27A 2.6(13) y
C23A C22A C27A C26A 3.2(10) y
C21A C22A C27A C26A -179.8(6) y
C25A C26A C27A C22A -4.0(11) y
O5A C8 O5B C21B 87(30) y
C4 C8 O5B C21B 167(3) y
C8 O5B C21B C22B -175(3) y
O5B C21B C22B C23B -110(4) y
O5B C21B C22B C27B 73(5) y
C27B C22B C23B C24B 8(6) y
C21B C22B C23B C24B -169(3) y
C22B C23B C24B C25B -9(6) y
C23B C24B C25B C26B 13(7) y
C24B C25B C26B C27B -16(7) y
C23B C22B C27B C26B -11(6) y
C21B C22B C27B C26B 166(4) y
C25B C26B C27B C22B 15(7) y
C5 O3 C28 C29 103.25(19) y
O3 C28 C29 C30 -124.2(2) y
O3 C28 C29 C34 56.0(3) y
C34 C29 C30 C31 -0.9(3) y
C28 C29 C30 C31 179.2(2) y
C29 C30 C31 C32 -1.0(4) y
C30 C31 C32 C33 2.2(4) y
C31 C32 C33 C34 -1.5(4) y
C32 C33 C34 C29 -0.3(4) y
C30 C29 C34 C33 1.5(3) y
C28 C29 C34 C33 -178.6(2) y
O4B C6 O4A C35A -29(32) y
C7 C6 O4A C35A 86.7(8) y
C1 C6 O4A C35A -149.6(6) y
C6 O4A C35A C36A -174.0(5) y
O4A C35A C36A C41A 55.0(8) y
O4A C35A C36A C37A -124.8(6) y
C41A C36A C37A C38A -1.8(6) y
C35A C36A C37A C38A 178.0(5) y
C36A C37A C38A C39A 1.2(6) y
C37A C38A C39A C40A 0.3(6) y
C38A C39A C40A C41A -1.2(6) y
C37A C36A C41A C40A 0.9(6) y
C35A C36A C41A C40A -178.8(5) y
C39A C40A C41A C36A 0.5(6) y
O4A C6 O4B C35B 140(35) y
C7 C6 O4B C35B 74(5) y
C1 C6 O4B C35B -161(4) y
C6 O4B C35B C36B 177(3) y
O4B C35B C36B C37B -125(3) y
O4B C35B C36B C41B 57(5) y
C41B C36B C37B C38B 0.0 y
C35B C36B C37B C38B -178(3) y
C36B C37B C38B C39B 0.0 y
C37B C38B C39B C40B 0.0 y
C38B C39B C40B C41B 0.0 y
C39B C40B C41B C36B 0.0 y
C37B C36B C41B C40B 0.0 y
C35B C36B C41B C40B 179(3) y
