#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/95/2229566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229566
loop_
_publ_author_name
'Qadri, Tahir'
'Anis, Itrat'
'Shah, M. R.'
'Ng, Seik Weng'
_publ_section_title
;
 Dimethyl
 2,2'-({2,2'-methylenebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate
;
_journal_coeditor_code           ZS2091
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o722
_journal_paper_doi               10.1107/S1600536811006362
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C47 H58 N6 O6'
_chemical_formula_moiety         'C47 H58 N6 O6'
_chemical_formula_sum            'C47 H58 N6 O6'
_chemical_formula_weight         802.99
_chemical_name_systematic
;
Dimethyl
2,2'-({2,2'-methylenebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-
trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate
;
_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                113.881(3)
_cell_angle_beta                 113.983(3)
_cell_angle_gamma                95.343(2)
_cell_formula_units_Z            6
_cell_length_a                   19.4751(6)
_cell_length_b                   19.7067(6)
_cell_length_c                   20.6938(7)
_cell_measurement_reflns_used    12624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3305
_cell_measurement_theta_min      2.1500
_cell_volume                     6311.7(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55060
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1642
_refine_ls_number_reflns         27973
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+2.8599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                17926
_reflns_number_total             27973
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2091.cif
_cod_data_source_block           I
_cod_original_cell_volume        6311.7(3)
_cod_database_code               2229566
_cod_database_fobs_code          2229566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.73152(10) 0.56720(9) 0.77982(10) 0.0207(4) Uani d . 1 . .
O O2 0.85523(11) 0.45200(10) 0.82251(11) 0.0260(4) Uani d . 1 . .
O O3 0.81080(14) 0.47752(13) 0.71920(13) 0.0428(6) Uani d . 1 . .
O O4 0.90742(10) 0.73822(10) 0.70957(10) 0.0220(4) Uani d . 1 . .
O O5 1.05002(10) 0.64625(11) 0.68355(11) 0.0276(4) Uani d . 1 . .
O O6 1.00785(14) 0.66968(15) 0.77371(14) 0.0510(6) Uani d . 1 . .
O O7 0.39861(9) 0.90251(9) 0.28506(10) 0.0199(4) Uani d . 1 . .
O O8 0.28531(11) 1.03092(10) 0.32003(11) 0.0292(4) Uani d . 1 . .
O O9 0.30210(12) 0.97055(12) 0.21200(12) 0.0371(5) Uani d . 1 . .
O O10 0.57413(10) 1.07394(9) 0.21479(10) 0.0216(4) Uani d . 1 . .
O O11 0.48334(11) 1.21343(10) 0.18105(11) 0.0278(4) Uani d . 1 . .
O O12 0.48700(18) 1.16101(16) 0.25872(17) 0.0727(9) Uani d U 1 . .
O O13 0.75124(10) 0.58181(10) 0.28035(10) 0.0217(4) Uani d . 1 . .
O O14 0.61810(10) 0.68267(10) 0.31868(11) 0.0267(4) Uani d . 1 . .
O O15 0.67145(16) 0.67580(18) 0.24041(17) 0.0712(9) Uani d . 1 . .
O O16 0.92310(10) 0.75874(9) 0.21179(10) 0.0210(4) Uani d . 1 . .
O O17 0.80837(11) 0.88388(11) 0.18169(11) 0.0305(4) Uani d . 1 . .
O O18 0.86067(14) 0.86029(13) 0.28557(12) 0.0450(6) Uani d . 1 . .
N N1 0.62974(12) 0.57433(12) 0.85424(13) 0.0223(5) Uani d . 1 . .
N N2 0.69904(11) 0.62930(11) 0.91052(12) 0.0183(4) Uani d . 1 . .
N N3 0.72977(12) 0.63815(12) 0.98517(12) 0.0212(5) Uani d . 1 . .
N N4 0.91394(12) 0.84301(12) 0.63749(12) 0.0222(5) Uani d . 1 . .
N N5 0.85063(11) 0.78069(11) 0.58118(12) 0.0183(4) Uani d . 1 . .
N N6 0.82883(12) 0.75881(12) 0.50399(12) 0.0204(4) Uani d . 1 . .
N N7 0.40599(12) 0.80571(12) 0.36251(13) 0.0227(5) Uani d . 1 . .
N N8 0.46353(11) 0.87336(11) 0.41788(12) 0.0183(4) Uani d . 1 . .
N N9 0.47710(12) 0.90290(12) 0.49412(12) 0.0211(5) Uani d . 1 . .
N N10 0.59904(12) 1.00301(12) 0.01474(12) 0.0217(5) Uani d . 1 . .
N N11 0.62368(12) 1.02063(11) 0.09157(12) 0.0193(4) Uani d . 1 . .
N N12 0.68861(12) 1.08076(11) 0.14875(13) 0.0233(5) Uani d . 1 . .
N N13 0.74878(12) 0.46790(12) 0.34612(12) 0.0211(5) Uani d . 1 . .
N N14 0.80490(11) 0.53557(11) 0.40402(12) 0.0180(4) Uani d . 1 . .
N N15 0.81346(12) 0.56327(12) 0.47805(12) 0.0204(4) Uani d . 1 . .
N N16 1.01935(12) 0.75529(12) 0.13324(13) 0.0230(5) Uani d . 1 . .
N N17 0.95471(12) 0.69412(11) 0.07873(12) 0.0184(4) Uani d . 1 . .
N N18 0.92752(12) 0.67388(12) 0.00071(12) 0.0226(5) Uani d . 1 . .
C C1 0.61365(15) 0.54357(14) 0.89600(16) 0.0216(5) Uani d . 1 . .
C C2 0.54644(16) 0.48354(15) 0.86945(18) 0.0274(6) Uani d . 1 . .
H H2 0.5051 0.4564 0.8148 0.033 Uiso calc R 1 . .
C C3 0.54465(16) 0.46709(15) 0.92705(18) 0.0300(6) Uani d . 1 . .
H H3 0.5008 0.4272 0.9118 0.036 Uiso calc R 1 . .
C C4 0.60611(16) 0.50762(16) 1.00875(18) 0.0294(6) Uani d . 1 . .
H H4 0.6017 0.4943 1.0465 0.035 Uiso calc R 1 . .
C C5 0.67123(16) 0.56490(16) 1.03508(18) 0.0276(6) Uani d . 1 . .
H H5 0.7121 0.5913 1.0899 0.033 Uiso calc R 1 . .
C C6 0.67516(14) 0.58322(14) 0.97698(15) 0.0204(5) Uani d . 1 . .
C C7 0.73651(14) 0.67915(14) 0.89162(15) 0.0178(5) Uani d . 1 . .
C C8 0.75003(14) 0.64661(13) 0.82607(15) 0.0181(5) Uani d . 1 . .
C C9 0.78143(14) 0.69602(14) 0.80547(14) 0.0185(5) Uani d . 1 . .
C C10 0.79896(14) 0.77637(14) 0.85179(15) 0.0204(5) Uani d . 1 . .
H H10 0.8196 0.8098 0.8371 0.025 Uiso calc R 1 . .
C C11 0.78746(14) 0.80968(14) 0.91889(15) 0.0202(5) Uani d . 1 . .
C C12 0.75618(14) 0.75877(14) 0.93844(15) 0.0197(5) Uani d . 1 . .
H H12 0.7484 0.7792 0.9843 0.024 Uiso calc R 1 . .
C C13 0.77144(15) 0.52843(14) 0.82148(15) 0.0206(5) Uani d . 1 . .
H H13A 0.7328 0.4917 0.8211 0.025 Uiso calc R 1 . .
H H13B 0.8097 0.5671 0.8785 0.025 Uiso calc R 1 . .
C C14 0.81423(15) 0.48462(14) 0.78077(15) 0.0217(5) Uani d . 1 . .
C C15 0.89703(17) 0.40463(16) 0.78880(18) 0.0319(6) Uani d . 1 . .
H H15A 0.9193 0.3782 0.8199 0.048 Uiso calc R 1 . .
H H15B 0.9398 0.4380 0.7914 0.048 Uiso calc R 1 . .
H H15C 0.8603 0.3657 0.7322 0.048 Uiso calc R 1 . .
C C16 0.81088(16) 0.89799(15) 0.97262(16) 0.0260(6) Uani d . 1 . .
C C17 0.74943(16) 0.91726(16) 1.00037(17) 0.0307(6) Uani d . 1 . .
H H17A 0.6963 0.8921 0.9532 0.046 Uiso calc R 1 . .
H H17B 0.7596 0.9739 1.0273 0.046 Uiso calc R 1 . .
H H17C 0.7533 0.8981 1.0382 0.046 Uiso calc R 1 . .
C C18 0.8124(3) 0.93979(18) 0.9253(2) 0.0612(11) Uani d . 1 . .
H H18A 0.8562 0.9347 0.9136 0.092 Uiso calc R 1 . .
H H18B 0.8195 0.9951 0.9574 0.092 Uiso calc R 1 . .
H H18C 0.7624 0.9165 0.8743 0.092 Uiso calc R 1 . .
C C19 0.89453(14) 0.92226(13) 1.04831(15) 0.0367(7) Uani d D 1 A .
H H19A 0.8865 0.8910 1.0734 0.044 Uiso calc R 1 . .
H H19B 0.9283 0.9013 1.0251 0.044 Uiso calc R 1 . .
C C20 0.94440(15) 1.00016(14) 1.11614(16) 0.0381(7) Uani d D 1 . .
C C21 0.9996(3) 0.9840(3) 1.1841(2) 0.0383(11) Uani d PDU 0.50 A 1
H H21A 1.0400 1.0329 1.2300 0.057 Uiso calc PR 0.50 A 1
H H21B 1.0252 0.9469 1.1630 0.057 Uiso calc PR 0.50 A 1
H H21C 0.9684 0.9621 1.2020 0.057 Uiso calc PR 0.50 A 1
C C22 0.9083(3) 1.0520(3) 1.1501(3) 0.0340(13) Uani d PDU 0.50 A 1
H H22A 0.9490 1.0967 1.2015 0.051 Uiso calc PR 0.50 A 1
H H22B 0.8718 1.0250 1.1598 0.051 Uiso calc PR 0.50 A 1
H H22C 0.8792 1.0703 1.1127 0.051 Uiso calc PR 0.50 A 1
C C23 1.0004(3) 1.0347(3) 1.0991(3) 0.0436(11) Uani d PDU 0.50 A 1
H H23A 1.0412 1.0808 1.1489 0.065 Uiso calc PR 0.50 A 1
H H23B 0.9724 1.0500 1.0584 0.065 Uiso calc PR 0.50 A 1
H H23C 1.0253 0.9964 1.0784 0.065 Uiso calc PR 0.50 A 1
C C21' 1.0229(2) 1.0038(3) 1.1594(3) 0.0383(11) Uani d PD 0.50 A 2
H H21D 1.0555 1.0585 1.1964 0.057 Uiso calc PR 0.50 A 2
H H21E 1.0422 0.9790 1.1215 0.057 Uiso calc PR 0.50 A 2
H H21F 1.0259 0.9766 1.1905 0.057 Uiso calc PR 0.50 A 2
C C22' 0.9078(3) 1.0294(3) 1.1683(3) 0.0340(13) Uani d PD 0.50 A 2
H H22D 0.9442 1.0788 1.2169 0.051 Uiso calc PR 0.50 A 2
H H22E 0.8963 0.9910 1.1842 0.051 Uiso calc PR 0.50 A 2
H H22F 0.8585 1.0378 1.1383 0.051 Uiso calc PR 0.50 A 2
C C23' 0.9438(3) 1.0593(3) 1.0860(3) 0.0436(11) Uani d PD 0.50 A 2
H H23D 0.9754 1.1115 1.1323 0.065 Uiso calc PR 0.50 A 2
H H23E 0.8894 1.0586 1.0568 0.065 Uiso calc PR 0.50 A 2
H H23F 0.9664 1.0456 1.0496 0.065 Uiso calc PR 0.50 A 2
C C24 0.80119(15) 0.66235(15) 0.73768(15) 0.0232(6) Uani d . 1 . .
H H24A 0.7768 0.6050 0.7074 0.028 Uiso calc R 1 . .
H H24B 0.8592 0.6731 0.7619 0.028 Uiso calc R 1 . .
C C25 0.77457(14) 0.69317(13) 0.67822(14) 0.0183(5) Uani d . 1 . .
C C26 0.82864(14) 0.72557(14) 0.66195(15) 0.0188(5) Uani d . 1 . .
C C27 0.79985(14) 0.74635(13) 0.60139(14) 0.0178(5) Uani d . 1 . .
C C28 0.72023(14) 0.73713(14) 0.55893(15) 0.0196(5) Uani d . 1 . .
H H28 0.7025 0.7510 0.5173 0.024 Uiso calc R 1 . .
C C29 0.66579(14) 0.70813(14) 0.57598(15) 0.0198(5) Uani d . 1 . .
C C30 0.69503(14) 0.68525(14) 0.63524(15) 0.0192(5) Uani d . 1 . .
H H30 0.6588 0.6632 0.6467 0.023 Uiso calc R 1 . .
C C31 0.95160(14) 0.70682(15) 0.67052(15) 0.0219(5) Uani d . 1 . .
H H31A 0.9835 0.7484 0.6698 0.026 Uiso calc R 1 . .
H H31B 0.9153 0.6657 0.6139 0.026 Uiso calc R 1 . .
C C32 1.00501(15) 0.67286(15) 0.71661(15) 0.0223(5) Uani d . 1 . .
C C33 1.10627(16) 0.61398(16) 0.72295(17) 0.0292(6) Uani d . 1 . .
H H33A 1.1392 0.6007 0.6972 0.044 Uiso calc R 1 . .
H H33B 1.0779 0.5669 0.7181 0.044 Uiso calc R 1 . .
H H33C 1.1399 0.6525 0.7803 0.044 Uiso calc R 1 . .
C C34 0.57944(14) 0.70691(15) 0.53766(15) 0.0215(5) Uani d . 1 . .
C C35 0.56255(16) 0.75144(17) 0.60751(17) 0.0317(6) Uani d . 1 . .
H H35A 0.6016 0.8035 0.6443 0.048 Uiso calc R 1 . .
H H35B 0.5659 0.7227 0.6372 0.048 Uiso calc R 1 . .
H H35C 0.5094 0.7565 0.5854 0.048 Uiso calc R 1 . .
C C36 0.56638(15) 0.75121(15) 0.49003(16) 0.0239(6) Uani d . 1 . .
H H36A 0.6004 0.8055 0.5264 0.036 Uiso calc R 1 . .
H H36B 0.5110 0.7499 0.4665 0.036 Uiso calc R 1 . .
H H36C 0.5794 0.7267 0.4466 0.036 Uiso calc R 1 . .
C C37 0.52027(15) 0.62313(15) 0.48710(15) 0.0245(6) Uani d . 1 . .
H H37A 0.5399 0.5963 0.5191 0.029 Uiso calc R 1 . .
H H37B 0.4697 0.6289 0.4855 0.029 Uiso calc R 1 . .
C C38 0.49961(15) 0.56603(14) 0.39984(16) 0.0221(5) Uani d . 1 . .
C C39 0.45560(16) 0.48536(16) 0.37917(18) 0.0327(7) Uani d . 1 . .
H H39A 0.4910 0.4680 0.4144 0.049 Uiso calc R 1 . .
H H39B 0.4380 0.4482 0.3225 0.049 Uiso calc R 1 . .
H H39C 0.4096 0.4882 0.3874 0.049 Uiso calc R 1 . .
C C40 0.57346(16) 0.55975(16) 0.39092(17) 0.0297(6) Uani d . 1 . .
H H40A 0.6006 0.6095 0.3995 0.045 Uiso calc R 1 . .
H H40B 0.5580 0.5184 0.3364 0.045 Uiso calc R 1 . .
H H40C 0.6090 0.5473 0.4311 0.045 Uiso calc R 1 . .
C C41 0.44393(16) 0.58696(16) 0.33847(16) 0.0296(6) Uani d . 1 . .
H H41A 0.4725 0.6350 0.3450 0.044 Uiso calc R 1 . .
H H41B 0.3991 0.5949 0.3477 0.044 Uiso calc R 1 . .
H H41C 0.4246 0.5444 0.2835 0.044 Uiso calc R 1 . .
C C42 0.93656(14) 0.86362(14) 0.59234(16) 0.0215(5) Uani d . 1 . .
C C43 0.99901(16) 0.92642(15) 0.61611(17) 0.0272(6) Uani d . 1 . .
H H43 1.0353 0.9616 0.6716 0.033 Uiso calc R 1 . .
C C44 1.00488(16) 0.93427(16) 0.55597(17) 0.0278(6) Uani d . 1 . .
H H44 1.0463 0.9759 0.5700 0.033 Uiso calc R 1 . .
C C45 0.95081(15) 0.88207(15) 0.47293(17) 0.0261(6) Uani d . 1 . .
H H45 0.9570 0.8903 0.4332 0.031 Uiso calc R 1 . .
C C46 0.89053(16) 0.82077(15) 0.44817(16) 0.0247(6) Uani d . 1 . .
H H46 0.8547 0.7860 0.3925 0.030 Uiso calc R 1 . .
C C47 0.88406(14) 0.81159(14) 0.51006(15) 0.0191(5) Uani d . 1 . .
C C48 0.37877(14) 0.78967(15) 0.40707(15) 0.0211(5) Uani d . 1 . .
C C49 0.31958(15) 0.72354(16) 0.38296(17) 0.0256(6) Uani d . 1 . .
H H49 0.2899 0.6832 0.3282 0.031 Uiso calc R 1 . .
C C50 0.30716(15) 0.72051(16) 0.44238(17) 0.0277(6) Uani d . 1 . .
H H50 0.2682 0.6769 0.4287 0.033 Uiso calc R 1 . .
C C51 0.35113(16) 0.78092(16) 0.52372(18) 0.0284(6) Uani d . 1 . .
H H51 0.3405 0.7764 0.5630 0.034 Uiso calc R 1 . .
C C52 0.40800(16) 0.84524(16) 0.54826(17) 0.0270(6) Uani d . 1 . .
H H52 0.4368 0.8853 0.6032 0.032 Uiso calc R 1 . .
C C53 0.42230(15) 0.84974(14) 0.48800(16) 0.0213(5) Uani d . 1 . .
C C54 0.51288(14) 0.90783(13) 0.39646(15) 0.0174(5) Uani d . 1 . .
C C55 0.47908(14) 0.92018(13) 0.33010(14) 0.0176(5) Uani d . 1 . .
C C56 0.52797(14) 0.94924(13) 0.30702(14) 0.0177(5) Uani d . 1 . .
C C57 0.60935(14) 0.96519(13) 0.35216(15) 0.0190(5) Uani d . 1 . .
H H57 0.6427 0.9839 0.3359 0.023 Uiso calc R 1 . .
C C58 0.64420(14) 0.95503(13) 0.41988(14) 0.0177(5) Uani d . 1 . .
C C59 0.59371(14) 0.92622(13) 0.44160(14) 0.0181(5) Uani d . 1 . .
H H59 0.6152 0.9192 0.4879 0.022 Uiso calc R 1 . .
C C60 0.36237(15) 0.94849(15) 0.32643(15) 0.0227(6) Uani d . 1 . .
H H60A 0.4035 0.9906 0.3807 0.027 Uiso calc R 1 . .
H H60B 0.3276 0.9155 0.3336 0.027 Uiso calc R 1 . .
C C61 0.31459(14) 0.98341(14) 0.27784(15) 0.0218(5) Uani d . 1 . .
C C62 0.23258(16) 1.06462(16) 0.27908(18) 0.0327(7) Uani d . 1 . .
H H62A 0.2064 1.0894 0.3098 0.049 Uiso calc R 1 . .
H H62B 0.1927 1.0235 0.2247 0.049 Uiso calc R 1 . .
H H62C 0.2629 1.1038 0.2750 0.049 Uiso calc R 1 . .
C C63 0.73427(14) 0.97618(14) 0.47100(15) 0.0200(5) Uani d . 1 . .
C C64 0.77201(15) 0.96583(15) 0.41638(16) 0.0246(6) Uani d . 1 . .
H H64A 0.7442 0.9143 0.3680 0.037 Uiso calc R 1 . .
H H64B 0.8277 0.9703 0.4461 0.037 Uiso calc R 1 . .
H H64C 0.7681 1.0064 0.4003 0.037 Uiso calc R 1 . .
C C65 0.75389(15) 0.92045(14) 0.50543(16) 0.0241(6) Uani d . 1 . .
H H65A 0.7271 0.8664 0.4614 0.036 Uiso calc R 1 . .
H H65B 0.7360 0.9297 0.5453 0.036 Uiso calc R 1 . .
H H65C 0.8111 0.9297 0.5316 0.036 Uiso calc R 1 . .
C C66 0.76084(14) 1.06264(14) 0.53770(15) 0.0214(5) Uani d . 1 . .
H H66A 0.7497 1.0936 0.5092 0.026 Uiso calc R 1 . .
H H66B 0.7245 1.0655 0.5603 0.026 Uiso calc R 1 . .
C C67 0.84515(15) 1.10735(15) 0.61117(16) 0.0236(6) Uani d . 1 . .
C C68 0.86502(17) 1.07819(17) 0.67249(17) 0.0359(7) Uani d . 1 . .
H H68A 0.9133 1.1154 0.7226 0.054 Uiso calc R 1 . .
H H68B 0.8731 1.0272 0.6502 0.054 Uiso calc R 1 . .
H H68C 0.8214 1.0732 0.6841 0.054 Uiso calc R 1 . .
C C69 0.84695(17) 1.19215(16) 0.65328(18) 0.0368(7) Uani d . 1 . .
H H69A 0.8339 1.2123 0.6150 0.055 Uiso calc R 1 . .
H H69B 0.8999 1.2237 0.6994 0.055 Uiso calc R 1 . .
H H69C 0.8083 1.1949 0.6724 0.055 Uiso calc R 1 . .
C C70 0.91048(16) 1.10661(17) 0.58821(18) 0.0341(7) Uani d . 1 . .
H H70A 0.8980 1.1234 0.5473 0.051 Uiso calc R 1 . .
H H70B 0.9144 1.0537 0.5663 0.051 Uiso calc R 1 . .
H H70C 0.9609 1.1423 0.6364 0.051 Uiso calc R 1 . .
C C71 0.49259(15) 0.96613(14) 0.23754(14) 0.0198(5) Uani d . 1 . .
H H71A 0.4999 1.0228 0.2599 0.024 Uiso calc R 1 . .
H H71B 0.4350 0.9388 0.2057 0.024 Uiso calc R 1 . .
C C72 0.52706(14) 0.94218(14) 0.18089(14) 0.0174(5) Uani d . 1 . .
C C73 0.56231(14) 0.99634(13) 0.16717(14) 0.0180(5) Uani d . 1 . .
C C74 0.58637(14) 0.96950(13) 0.10944(14) 0.0176(5) Uani d . 1 . .
C C75 0.57821(14) 0.89075(13) 0.06679(14) 0.0182(5) Uani d . 1 . .
H H75 0.5948 0.8741 0.0272 0.022 Uiso calc R 1 . .
C C76 0.54607(14) 0.83626(14) 0.08144(14) 0.0186(5) Uani d . 1 . .
C C77 0.52043(14) 0.86404(14) 0.13834(14) 0.0186(5) Uani d . 1 . .
H H77 0.4972 0.8277 0.1486 0.022 Uiso calc R 1 . .
C C78 0.54868(15) 1.11972(14) 0.17648(15) 0.0208(5) Uani d . 1 . .
H H78A 0.5147 1.0854 0.1174 0.025 Uiso calc R 1 . .
H H78B 0.5950 1.1556 0.1858 0.025 Uiso calc R 1 . .
C C79 0.50314(16) 1.16571(15) 0.21116(16) 0.0250(6) Uani d . 1 . .
C C80 0.43948(16) 1.26189(16) 0.20948(17) 0.0290(6) Uani d . 1 . .
H H80A 0.4242 1.2910 0.1799 0.044 Uiso calc R 1 . .
H H80B 0.4726 1.2986 0.2675 0.044 Uiso calc R 1 . .
H H80C 0.3920 1.2289 0.2003 0.044 Uiso calc R 1 . .
C C81 0.54547(15) 0.75078(14) 0.04287(15) 0.0200(5) Uani d . 1 . .
C C82 0.58856(15) 0.73806(14) -0.00630(16) 0.0231(5) Uani d . 1 . .
H H82A 0.5636 0.7526 -0.0484 0.035 Uiso calc R 1 . .
H H82B 0.5858 0.6830 -0.0316 0.035 Uiso calc R 1 . .
H H82C 0.6440 0.7704 0.0295 0.035 Uiso calc R 1 . .
C C83 0.59283(16) 0.73531(15) 0.11333(16) 0.0268(6) Uani d . 1 . .
H H83A 0.6455 0.7739 0.1487 0.040 Uiso calc R 1 . .
H H83B 0.5979 0.6828 0.0915 0.040 Uiso calc R 1 . .
H H83C 0.5651 0.7394 0.1444 0.040 Uiso calc R 1 . .
C C84 0.46125(15) 0.69253(14) -0.00552(15) 0.0228(5) Uani d . 1 . .
H H84A 0.4676 0.6423 -0.0084 0.027 Uiso calc R 1 . .
H H84B 0.4355 0.7113 0.0280 0.027 Uiso calc R 1 . .
C C85 0.40164(15) 0.67374(15) -0.09188(16) 0.0234(6) Uani d . 1 . .
C C86 0.39489(16) 0.74684(16) -0.09990(17) 0.0300(6) Uani d . 1 . .
H H86A 0.4455 0.7747 -0.0901 0.045 Uiso calc R 1 . .
H H86B 0.3812 0.7808 -0.0602 0.045 Uiso calc R 1 . .
H H86C 0.3536 0.7319 -0.1546 0.045 Uiso calc R 1 . .
C C87 0.42033(16) 0.61839(16) -0.15518(16) 0.0289(6) Uani d . 1 . .
H H87A 0.4678 0.6464 -0.1507 0.043 Uiso calc R 1 . .
H H87B 0.3757 0.5991 -0.2095 0.043 Uiso calc R 1 . .
H H87C 0.4295 0.5743 -0.1459 0.043 Uiso calc R 1 . .
C C88 0.32046(16) 0.63051(16) -0.11078(18) 0.0323(7) Uani d . 1 . .
H H88A 0.3041 0.6655 -0.0743 0.049 Uiso calc R 1 . .
H H88B 0.3238 0.5848 -0.1031 0.049 Uiso calc R 1 . .
H H88C 0.2817 0.6137 -0.1670 0.049 Uiso calc R 1 . .
C C89 0.65312(15) 1.05808(14) 0.02252(16) 0.0222(5) Uani d . 1 . .
C C90 0.66150(16) 1.06765(17) -0.03827(18) 0.0292(6) Uani d . 1 . .
H H90 0.6250 1.0344 -0.0941 0.035 Uiso calc R 1 . .
C C91 0.72441(17) 1.12683(17) -0.01283(19) 0.0330(7) Uani d . 1 . .
H H91 0.7321 1.1346 -0.0521 0.040 Uiso calc R 1 . .
C C92 0.77882(17) 1.17726(16) 0.07037(19) 0.0324(7) Uani d . 1 . .
H H92 0.8209 1.2187 0.0850 0.039 Uiso calc R 1 . .
C C93 0.77294(16) 1.16841(15) 0.13056(18) 0.0289(6) Uani d . 1 . .
H H93 0.8101 1.2019 0.1862 0.035 Uiso calc R 1 . .
C C94 0.70838(15) 1.10661(14) 0.10492(16) 0.0230(6) Uani d . 1 . .
C C95 0.71648(14) 0.44991(14) 0.38654(15) 0.0202(5) Uani d . 1 . .
C C96 0.65517(15) 0.38359(15) 0.35888(17) 0.0262(6) Uani d . 1 . .
H H96 0.6273 0.3438 0.3038 0.031 Uiso calc R 1 . .
C C97 0.63829(16) 0.37978(16) 0.41544(18) 0.0292(6) Uani d . 1 . .
H H97 0.5974 0.3363 0.3991 0.035 Uiso calc R 1 . .
C C98 0.67970(16) 0.43859(16) 0.49754(18) 0.0300(6) Uani d . 1 . .
H H98 0.6662 0.4329 0.5347 0.036 Uiso calc R 1 . .
C C99 0.73827(16) 0.50319(15) 0.52530(17) 0.0270(6) Uani d . 1 . .
H H99 0.7653 0.5425 0.5806 0.032 Uiso calc R 1 . .
C C100 0.75691(15) 0.50890(14) 0.46785(16) 0.0213(5) Uani d . 1 . .
C C101 0.85790(14) 0.57377(13) 0.38853(14) 0.0173(5) Uani d . 1 . .
C C102 0.83023(14) 0.59678(13) 0.32965(14) 0.0179(5) Uani d . 1 . .
C C103 0.88495(14) 0.63311(13) 0.31684(14) 0.0180(5) Uani d . 1 . .
C C104 0.96456(14) 0.64260(14) 0.36162(15) 0.0196(5) Uani d . 1 . .
H H10B 1.0013 0.6667 0.3521 0.024 Uiso calc R 1 . .
C C105 0.99330(14) 0.61855(14) 0.41971(15) 0.0198(5) Uani d . 1 . .
C C106 0.93774(14) 0.58513(14) 0.43318(15) 0.0202(5) Uani d . 1 . .
H H10C 0.9549 0.5699 0.4737 0.024 Uiso calc R 1 . .
C C107 0.70480(14) 0.60898(14) 0.31805(15) 0.0205(5) Uani d . 1 . .
H H10D 0.7390 0.6396 0.3775 0.025 Uiso calc R 1 . .
H H10E 0.6648 0.5641 0.3056 0.025 Uiso calc R 1 . .
C C108 0.66457(15) 0.65916(15) 0.28687(16) 0.0240(6) Uani d . 1 . .
C C109 0.57343(16) 0.72991(16) 0.29222(17) 0.0283(6) Uani d . 1 . .
H H10F 0.5436 0.7459 0.3212 0.042 Uiso calc R 1 . .
H H10G 0.5367 0.6995 0.2339 0.042 Uiso calc R 1 . .
H H10H 0.6098 0.7763 0.3037 0.042 Uiso calc R 1 . .
C C110 1.08055(14) 0.62109(15) 0.45923(16) 0.0232(6) Uani d . 1 . .
C C111 1.09692(16) 0.57357(16) 0.38952(17) 0.0310(6) Uani d . 1 . .
H H11A 1.1503 0.5693 0.4122 0.047 Uiso calc R 1 . .
H H11B 1.0925 0.6001 0.3575 0.047 Uiso calc R 1 . .
H H11C 1.0583 0.5213 0.3547 0.047 Uiso calc R 1 . .
C C112 1.09561(15) 0.58104(15) 0.51050(16) 0.0250(6) Uani d . 1 . .
H H11D 1.1517 0.5852 0.5361 0.038 Uiso calc R 1 . .
H H11E 1.0639 0.5259 0.4761 0.038 Uiso calc R 1 . .
H H11F 1.0809 0.6062 0.5525 0.038 Uiso calc R 1 . .
C C113 1.13838(15) 0.70448(15) 0.50574(16) 0.0257(6) Uani d . 1 . .
H H11G 1.1183 0.7287 0.4711 0.031 Uiso calc R 1 . .
H H11H 1.1894 0.6987 0.5087 0.031 Uiso calc R 1 . .
C C114 1.15775(16) 0.76523(15) 0.59237(17) 0.0269(6) Uani d . 1 . .
C C115 1.08274(16) 0.76919(17) 0.59879(18) 0.0340(7) Uani d . 1 . .
H H11I 1.0963 0.8116 0.6521 0.051 Uiso calc R 1 . .
H H11J 1.0573 0.7196 0.5918 0.051 Uiso calc R 1 . .
H H11K 1.0465 0.7790 0.5565 0.051 Uiso calc R 1 . .
C C116 1.19896(17) 0.84487(16) 0.60803(18) 0.0326(7) Uani d . 1 . .
H H11L 1.2170 0.8842 0.6641 0.049 Uiso calc R 1 . .
H H11M 1.1618 0.8595 0.5711 0.049 Uiso calc R 1 . .
H H11N 1.2444 0.8418 0.5989 0.049 Uiso calc R 1 . .
C C117 1.21601(17) 0.74909(16) 0.65698(17) 0.0319(6) Uani d . 1 . .
H H11O 1.2350 0.7936 0.7108 0.048 Uiso calc R 1 . .
H H11P 1.2609 0.7412 0.6478 0.048 Uiso calc R 1 . .
H H11Q 1.1894 0.7021 0.6536 0.048 Uiso calc R 1 . .
C C118 0.86001(16) 0.66527(15) 0.25868(15) 0.0229(6) Uani d . 1 . .
H H11R 0.8859 0.7224 0.2896 0.027 Uiso calc R 1 . .
H H11S 0.8022 0.6561 0.2348 0.027 Uiso calc R 1 . .
C C119 0.87942(14) 0.63072(14) 0.19051(14) 0.0188(5) Uani d . 1 . .
C C120 0.90770(14) 0.67926(13) 0.16729(14) 0.0185(5) Uani d . 1 . .
C C121 0.92115(14) 0.64627(14) 0.10172(15) 0.0181(5) Uani d . 1 . .
C C122 0.90568(14) 0.56650(13) 0.05851(15) 0.0183(5) Uani d . 1 . .
H H122 0.9137 0.5455 0.0129 0.022 Uiso calc R 1 . .
C C123 0.87852(14) 0.51687(14) 0.08116(15) 0.0185(5) Uani d . 1 . .
C C124 0.86603(14) 0.55079(14) 0.14746(15) 0.0199(5) Uani d . 1 . .
H H124 0.8476 0.5179 0.1640 0.024 Uiso calc R 1 . .
C C125 0.87848(16) 0.79448(14) 0.16965(15) 0.0231(6) Uani d . 1 . .
H H12D 0.8330 0.7541 0.1174 0.028 Uiso calc R 1 . .
H H12E 0.9118 0.8240 0.1582 0.028 Uiso calc R 1 . .
C C126 0.84944(15) 0.84879(14) 0.22054(16) 0.0228(5) Uani d . 1 . .
C C127 0.77839(17) 0.93978(16) 0.22430(18) 0.0320(7) Uani d . 1 . .
H H12F 0.7571 0.9680 0.1951 0.048 Uiso calc R 1 . .
H H12G 0.8213 0.9768 0.2790 0.048 Uiso calc R 1 . .
H H12H 0.7365 0.9124 0.2278 0.048 Uiso calc R 1 . .
C C128 0.85950(15) 0.42822(14) 0.03149(15) 0.0224(5) Uani d . 1 . .
C C129 0.91741(15) 0.41108(14) -0.00175(16) 0.0251(6) Uani d . 1 . .
H H12I 0.9718 0.4395 0.0427 0.038 Uiso calc R 1 . .
H H12J 0.9070 0.4279 -0.0425 0.038 Uiso calc R 1 . .
H H12K 0.9104 0.3550 -0.0266 0.038 Uiso calc R 1 . .
C C130 0.87054(17) 0.39182(15) 0.08632(16) 0.0288(6) Uani d . 1 . .
H H13C 0.9227 0.4198 0.1348 0.043 Uiso calc R 1 . .
H H13D 0.8666 0.3369 0.0571 0.043 Uiso calc R 1 . .
H H13E 0.8295 0.3954 0.1023 0.043 Uiso calc R 1 . .
C C131 0.77218(15) 0.40095(14) -0.03718(16) 0.0246(6) Uani d . 1 . .
H H13F 0.7399 0.4126 -0.0098 0.030 Uiso calc R 1 . .
H H13G 0.7700 0.4361 -0.0607 0.030 Uiso calc R 1 . .
C C132 0.72797(15) 0.31810(15) -0.10902(16) 0.0238(6) Uani d . 1 . .
C C133 0.72679(18) 0.25482(16) -0.08463(17) 0.0337(7) Uani d . 1 . .
H H13H 0.7800 0.2500 -0.0620 0.051 Uiso calc R 1 . .
H H13I 0.6901 0.2050 -0.1323 0.051 Uiso calc R 1 . .
H H13J 0.7095 0.2688 -0.0439 0.051 Uiso calc R 1 . .
C C134 0.64202(16) 0.31588(17) -0.15380(18) 0.0361(7) Uani d . 1 . .
H H13K 0.6110 0.2637 -0.2004 0.054 Uiso calc R 1 . .
H H13L 0.6403 0.3544 -0.1725 0.054 Uiso calc R 1 . .
H H13M 0.6199 0.3281 -0.1170 0.054 Uiso calc R 1 . .
C C135 0.75888(17) 0.29649(16) -0.16929(16) 0.0322(7) Uani d . 1 . .
H H13N 0.8105 0.2890 -0.1454 0.048 Uiso calc R 1 . .
H H13O 0.7643 0.3385 -0.1824 0.048 Uiso calc R 1 . .
H H13P 0.7217 0.2481 -0.2188 0.048 Uiso calc R 1 . .
C C136 1.03623(15) 0.77844(14) 0.08674(15) 0.0210(5) Uani d . 1 . .
C C137 1.09976(16) 0.83920(15) 0.10892(18) 0.0277(6) Uani d . 1 . .
H H137 1.1384 0.8731 0.1639 0.033 Uiso calc R 1 . .
C C138 1.10304(17) 0.84698(16) 0.04738(18) 0.0304(6) Uani d . 1 . .
H H138 1.1445 0.8878 0.0600 0.036 Uiso calc R 1 . .
C C139 1.04599(17) 0.79553(18) -0.03502(18) 0.0339(7) Uani d . 1 . .
H H139 1.0510 0.8028 -0.0758 0.041 Uiso calc R 1 . .
C C140 0.98468(16) 0.73641(18) -0.05786(18) 0.0324(7) Uani d . 1 . .
H H140 0.9471 0.7023 -0.1132 0.039 Uiso calc R 1 . .
C C141 0.97961(15) 0.72811(15) 0.00499(15) 0.0221(5) Uani d . 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 O1 C13 . . 115.89(19) ?
C14 O2 C15 . . 116.1(2) ?
C26 O4 C31 . . 118.18(18) ?
C32 O5 C33 . . 116.10(19) ?
C55 O7 C60 . . 115.42(18) ?
C61 O8 C62 . . 115.8(2) ?
C73 O10 C78 . . 118.62(18) ?
C79 O11 C80 . . 116.64(19) ?
C102 O13 C107 . . 117.83(18) ?
C108 O14 C109 . . 116.40(19) ?
C120 O16 C125 . . 116.33(18) ?
C126 O17 C127 . . 116.0(2) ?
N2 N1 C1 . . 102.3(2) ?
N1 N2 N3 . . 117.50(19) ?
N1 N2 C7 . . 120.6(2) ?
N3 N2 C7 . . 121.9(2) ?
N2 N3 C6 . . 102.4(2) ?
N5 N4 C42 . . 102.41(19) ?
N6 N5 N4 . . 117.38(19) ?
N6 N5 C27 . . 120.12(19) ?
N4 N5 C27 . . 121.66(19) ?
N5 N6 C47 . . 102.60(19) ?
N8 N7 C48 . . 102.3(2) ?
N9 N8 N7 . . 117.42(19) ?
N9 N8 C54 . . 122.1(2) ?
N7 N8 C54 . . 120.21(19) ?
N8 N9 C53 . . 102.43(19) ?
N11 N10 C89 . . 102.1(2) ?
N12 N11 N10 . . 117.80(19) ?
N12 N11 C74 . . 121.9(2) ?
N10 N11 C74 . . 119.8(2) ?
N11 N12 C94 . . 102.3(2) ?
N14 N13 C95 . . 102.39(19) ?
N15 N14 N13 . . 117.36(19) ?
N15 N14 C101 . . 121.24(19) ?
N13 N14 C101 . . 121.22(19) ?
N14 N15 C100 . . 102.6(2) ?
N17 N16 C136 . . 102.5(2) ?
N16 N17 N18 . . 117.54(19) ?
N16 N17 C121 . . 121.1(2) ?
N18 N17 C121 . . 120.91(19) ?
N17 N18 C141 . . 102.2(2) ?
N1 C1 C6 . . 109.0(2) ?
N1 C1 C2 . . 129.3(3) ?
C6 C1 C2 . . 121.7(2) ?
C3 C2 C1 . . 116.2(3) ?
C3 C2 H2 . . 121.9 ?
C1 C2 H2 . . 121.9 ?
C2 C3 C4 . . 122.2(2) ?
C2 C3 H3 . . 118.9 ?
C4 C3 H3 . . 118.9 ?
C5 C4 C3 . . 122.4(2) ?
C5 C4 H4 . . 118.8 ?
C3 C4 H4 . . 118.8 ?
C4 C5 C6 . . 116.9(3) ?
C4 C5 H5 . . 121.6 ?
C6 C5 H5 . . 121.6 ?
N3 C6 C1 . . 108.7(2) ?
N3 C6 C5 . . 130.5(2) ?
C1 C6 C5 . . 120.7(2) ?
C12 C7 C8 . . 121.9(2) ?
C12 C7 N2 . . 118.2(2) ?
C8 C7 N2 . . 119.8(2) ?
O1 C8 C7 . . 122.1(2) ?
O1 C8 C9 . . 119.1(2) ?
C7 C8 C9 . . 118.8(2) ?
C8 C9 C10 . . 118.8(2) ?
C8 C9 C24 . . 119.7(2) ?
C10 C9 C24 . . 121.3(2) ?
C9 C10 C11 . . 122.8(2) ?
C9 C10 H10 . . 118.6 ?
C11 C10 H10 . . 118.6 ?
C10 C11 C12 . . 117.2(2) ?
C10 C11 C16 . . 122.9(2) ?
C12 C11 C16 . . 119.8(2) ?
C7 C12 C11 . . 120.4(2) ?
C7 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
O1 C13 C14 . . 109.56(19) ?
O1 C13 H13A . . 109.8 ?
C14 C13 H13A . . 109.8 ?
O1 C13 H13B . . 109.8 ?
C14 C13 H13B . . 109.8 ?
H13A C13 H13B . . 108.2 ?
O3 C14 O2 . . 124.4(2) ?
O3 C14 C13 . . 126.0(2) ?
O2 C14 C13 . . 109.5(2) ?
O2 C15 H15A . . 109.5 ?
O2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C18 C16 C11 . . 110.3(2) ?
C18 C16 C17 . . 107.8(3) ?
C11 C16 C17 . . 109.6(2) ?
C18 C16 C19 . . 112.5(3) ?
C11 C16 C19 . . 106.4(2) ?
C17 C16 C19 . . 110.2(2) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C16 . . 128.6(2) ?
C20 C19 H19A . . 105.1 ?
C16 C19 H19A . . 105.1 ?
C20 C19 H19B . . 105.1 ?
C16 C19 H19B . . 105.1 ?
H19A C19 H19B . . 105.9 ?
C22 C20 C19 . . 118.6(3) ?
C22 C20 C23 . . 114.0(3) ?
C19 C20 C23 . . 110.2(3) ?
C21' C20 C22' . . 113.0(3) ?
C19 C20 C22' . . 109.9(3) ?
C21' C20 C23' . . 108.2(3) ?
C19 C20 C23' . . 110.3(3) ?
C22' C20 C23' . . 101.6(3) ?
C22 C20 C21 . . 106.2(3) ?
C19 C20 C21 . . 103.8(2) ?
C23 C20 C21 . . 102.1(3) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
C20 C21' H21D . . 109.5 ?
C20 C21' H21E . . 109.5 ?
H21D C21' H21E . . 109.5 ?
C20 C21' H21F . . 109.5 ?
H21D C21' H21F . . 109.5 ?
H21E C21' H21F . . 109.5 ?
C20 C22' H22D . . 109.5 ?
C20 C22' H22E . . 109.5 ?
H22D C22' H22E . . 109.5 ?
C20 C22' H22F . . 109.5 ?
H22D C22' H22F . . 109.5 ?
H22E C22' H22F . . 109.5 ?
C20 C23' H23D . . 109.5 ?
C20 C23' H23E . . 109.5 ?
H23D C23' H23E . . 109.5 ?
C20 C23' H23F . . 109.5 ?
H23D C23' H23F . . 109.5 ?
H23E C23' H23F . . 109.5 ?
C9 C24 C25 . . 115.3(2) ?
C9 C24 H24A . . 108.4 ?
C25 C24 H24A . . 108.4 ?
C9 C24 H24B . . 108.4 ?
C25 C24 H24B . . 108.4 ?
H24A C24 H24B . . 107.5 ?
C30 C25 C26 . . 119.0(2) ?
C30 C25 C24 . . 120.2(2) ?
C26 C25 C24 . . 120.7(2) ?
O4 C26 C27 . . 124.0(2) ?
O4 C26 C25 . . 117.7(2) ?
C27 C26 C25 . . 118.3(2) ?
C28 C27 C26 . . 121.5(2) ?
C28 C27 N5 . . 116.2(2) ?
C26 C27 N5 . . 122.3(2) ?
C27 C28 C29 . . 121.4(2) ?
C27 C28 H28 . . 119.3 ?
C29 C28 H28 . . 119.3 ?
C28 C29 C30 . . 116.5(2) ?
C28 C29 C34 . . 122.5(2) ?
C30 C29 C34 . . 120.8(2) ?
C25 C30 C29 . . 123.2(2) ?
C25 C30 H30 . . 118.4 ?
C29 C30 H30 . . 118.4 ?
O4 C31 C32 . . 108.40(19) ?
O4 C31 H31A . . 110.0 ?
C32 C31 H31A . . 110.0 ?
O4 C31 H31B . . 110.0 ?
C32 C31 H31B . . 110.0 ?
H31A C31 H31B . . 108.4 ?
O6 C32 O5 . . 124.1(2) ?
O6 C32 C31 . . 126.2(2) ?
O5 C32 C31 . . 109.7(2) ?
O5 C33 H33A . . 109.5 ?
O5 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
O5 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C36 C34 C29 . . 111.0(2) ?
C36 C34 C35 . . 106.5(2) ?
C29 C34 C35 . . 107.2(2) ?
C36 C34 C37 . . 112.8(2) ?
C29 C34 C37 . . 112.7(2) ?
C35 C34 C37 . . 106.1(2) ?
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 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C34 . . 123.7(2) ?
C38 C37 H37A . . 106.4 ?
C34 C37 H37A . . 106.4 ?
C38 C37 H37B . . 106.4 ?
C34 C37 H37B . . 106.4 ?
H37A C37 H37B . . 106.5 ?
C39 C38 C41 . . 107.1(2) ?
C39 C38 C40 . . 107.6(2) ?
C41 C38 C40 . . 110.3(2) ?
C39 C38 C37 . . 107.3(2) ?
C41 C38 C37 . . 112.1(2) ?
C40 C38 C37 . . 112.2(2) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N4 C42 C47 . . 108.8(2) ?
N4 C42 C43 . . 130.5(2) ?
C47 C42 C43 . . 120.7(2) ?
C44 C43 C42 . . 117.0(3) ?
C44 C43 H43 . . 121.5 ?
C42 C43 H43 . . 121.5 ?
C43 C44 C45 . . 121.9(2) ?
C43 C44 H44 . . 119.1 ?
C45 C44 H44 . . 119.1 ?
C46 C45 C44 . . 122.5(2) ?
C46 C45 H45 . . 118.8 ?
C44 C45 H45 . . 118.8 ?
C45 C46 C47 . . 116.2(2) ?
C45 C46 H46 . . 121.9 ?
C47 C46 H46 . . 121.9 ?
N6 C47 C42 . . 108.8(2) ?
N6 C47 C46 . . 129.4(2) ?
C42 C47 C46 . . 121.7(2) ?
N7 C48 C53 . . 109.0(2) ?
N7 C48 C49 . . 129.2(2) ?
C53 C48 C49 . . 121.7(2) ?
C50 C49 C48 . . 116.7(3) ?
C50 C49 H49 . . 121.6 ?
C48 C49 H49 . . 121.6 ?
C49 C50 C51 . . 121.4(2) ?
C49 C50 H50 . . 119.3 ?
C51 C50 H50 . . 119.3 ?
C52 C51 C50 . . 122.9(2) ?
C52 C51 H51 . . 118.5 ?
C50 C51 H51 . . 118.5 ?
C51 C52 C53 . . 116.9(3) ?
C51 C52 H52 . . 121.6 ?
C53 C52 H52 . . 121.6 ?
N9 C53 C48 . . 108.9(2) ?
N9 C53 C52 . . 130.6(2) ?
C48 C53 C52 . . 120.4(2) ?
C59 C54 C55 . . 121.5(2) ?
C59 C54 N8 . . 118.4(2) ?
C55 C54 N8 . . 120.1(2) ?
O7 C55 C54 . . 121.9(2) ?
O7 C55 C56 . . 118.8(2) ?
C54 C55 C56 . . 119.2(2) ?
C57 C56 C55 . . 118.2(2) ?
C57 C56 C71 . . 121.9(2) ?
C55 C56 C71 . . 119.8(2) ?
C58 C57 C56 . . 123.3(2) ?
C58 C57 H57 . . 118.4 ?
C56 C57 H57 . . 118.4 ?
C57 C58 C59 . . 117.1(2) ?
C57 C58 C63 . . 122.5(2) ?
C59 C58 C63 . . 120.3(2) ?
C54 C59 C58 . . 120.6(2) ?
C54 C59 H59 . . 119.7 ?
C58 C59 H59 . . 119.7 ?
O7 C60 C61 . . 109.27(19) ?
O7 C60 H60A . . 109.8 ?
C61 C60 H60A . . 109.8 ?
O7 C60 H60B . . 109.8 ?
C61 C60 H60B . . 109.8 ?
H60A C60 H60B . . 108.3 ?
O9 C61 O8 . . 124.4(2) ?
O9 C61 C60 . . 126.9(2) ?
O8 C61 C60 . . 108.7(2) ?
O8 C62 H62A . . 109.5 ?
O8 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
O8 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C65 C63 C58 . . 110.04(19) ?
C65 C63 C64 . . 107.2(2) ?
C58 C63 C64 . . 109.2(2) ?
C65 C63 C66 . . 113.2(2) ?
C58 C63 C66 . . 104.76(18) ?
C64 C63 C66 . . 112.4(2) ?
C63 C64 H64A . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C63 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C63 C65 H65A . . 109.5 ?
C63 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C63 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C67 C66 C63 . . 124.4(2) ?
C67 C66 H66A . . 106.2 ?
C63 C66 H66A . . 106.2 ?
C67 C66 H66B . . 106.2 ?
C63 C66 H66B . . 106.2 ?
H66A C66 H66B . . 106.4 ?
C68 C67 C70 . . 108.0(2) ?
C68 C67 C69 . . 107.7(2) ?
C70 C67 C69 . . 107.7(2) ?
C68 C67 C66 . . 113.2(2) ?
C70 C67 C66 . . 114.0(2) ?
C69 C67 C66 . . 106.0(2) ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C67 C70 H70A . . 109.5 ?
C67 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C67 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C56 C71 C72 . . 114.9(2) ?
C56 C71 H71A . . 108.6 ?
C72 C71 H71A . . 108.6 ?
C56 C71 H71B . . 108.6 ?
C72 C71 H71B . . 108.6 ?
H71A C71 H71B . . 107.5 ?
C77 C72 C73 . . 118.7(2) ?
C77 C72 C71 . . 119.6(2) ?
C73 C72 C71 . . 121.6(2) ?
O10 C73 C74 . . 123.8(2) ?
O10 C73 C72 . . 117.6(2) ?
C74 C73 C72 . . 118.6(2) ?
C73 C74 C75 . . 121.6(2) ?
C73 C74 N11 . . 122.6(2) ?
C75 C74 N11 . . 115.7(2) ?
C76 C75 C74 . . 120.9(2) ?
C76 C75 H75 . . 119.6 ?
C74 C75 H75 . . 119.6 ?
C75 C76 C77 . . 116.7(2) ?
C75 C76 C81 . . 122.0(2) ?
C77 C76 C81 . . 121.1(2) ?
C72 C77 C76 . . 123.4(2) ?
C72 C77 H77 . . 118.3 ?
C76 C77 H77 . . 118.3 ?
O10 C78 C79 . . 108.83(19) ?
O10 C78 H78A . . 109.9 ?
C79 C78 H78A . . 109.9 ?
O10 C78 H78B . . 109.9 ?
C79 C78 H78B . . 109.9 ?
H78A C78 H78B . . 108.3 ?
O12 C79 O11 . . 124.0(2) ?
O12 C79 C78 . . 125.5(2) ?
O11 C79 C78 . . 110.5(2) ?
O11 C80 H80A . . 109.5 ?
O11 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
O11 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
C82 C81 C76 . . 111.15(19) ?
C82 C81 C83 . . 106.8(2) ?
C76 C81 C83 . . 106.7(2) ?
C82 C81 C84 . . 113.2(2) ?
C76 C81 C84 . . 112.3(2) ?
C83 C81 C84 . . 106.26(19) ?
C81 C82 H82A . . 109.5 ?
C81 C82 H82B . . 109.5 ?
H82A C82 H82B . . 109.5 ?
C81 C82 H82C . . 109.5 ?
H82A C82 H82C . . 109.5 ?
H82B C82 H82C . . 109.5 ?
C81 C83 H83A . . 109.5 ?
C81 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
C81 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
C85 C84 C81 . . 122.9(2) ?
C85 C84 H84A . . 106.6 ?
C81 C84 H84A . . 106.6 ?
C85 C84 H84B . . 106.6 ?
C81 C84 H84B . . 106.6 ?
H84A C84 H84B . . 106.6 ?
C86 C85 C87 . . 110.5(2) ?
C86 C85 C88 . . 107.6(2) ?
C87 C85 C88 . . 106.7(2) ?
C86 C85 C84 . . 112.8(2) ?
C87 C85 C84 . . 111.8(2) ?
C88 C85 C84 . . 107.1(2) ?
C85 C86 H86A . . 109.5 ?
C85 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C85 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
C85 C87 H87A . . 109.5 ?
C85 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
C85 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
C85 C88 H88A . . 109.5 ?
C85 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C85 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
N10 C89 C94 . . 109.4(2) ?
N10 C89 C90 . . 129.3(3) ?
C94 C89 C90 . . 121.2(2) ?
C91 C90 C89 . . 116.7(3) ?
C91 C90 H90 . . 121.7 ?
C89 C90 H90 . . 121.7 ?
C90 C91 C92 . . 122.2(3) ?
C90 C91 H91 . . 118.9 ?
C92 C91 H91 . . 118.9 ?
C93 C92 C91 . . 122.4(2) ?
C93 C92 H92 . . 118.8 ?
C91 C92 H92 . . 118.8 ?
C92 C93 C94 . . 116.0(3) ?
C92 C93 H93 . . 122.0 ?
C94 C93 H93 . . 122.0 ?
N12 C94 C89 . . 108.3(2) ?
N12 C94 C93 . . 130.1(3) ?
C89 C94 C93 . . 121.5(2) ?
N13 C95 C100 . . 108.5(2) ?
N13 C95 C96 . . 130.0(2) ?
C100 C95 C96 . . 121.4(2) ?
C97 C96 C95 . . 116.6(3) ?
C97 C96 H96 . . 121.7 ?
C95 C96 H96 . . 121.7 ?
C96 C97 C98 . . 122.0(2) ?
C96 C97 H97 . . 119.0 ?
C98 C97 H97 . . 119.0 ?
C99 C98 C97 . . 122.4(2) ?
C99 C98 H98 . . 118.8 ?
C97 C98 H98 . . 118.8 ?
C98 C99 C100 . . 116.9(3) ?
C98 C99 H99 . . 121.6 ?
C100 C99 H99 . . 121.6 ?
N15 C100 C95 . . 109.1(2) ?
N15 C100 C99 . . 130.1(2) ?
C95 C100 C99 . . 120.7(2) ?
C106 C101 C102 . . 121.3(2) ?
C106 C101 N14 . . 117.2(2) ?
C102 C101 N14 . . 121.4(2) ?
O13 C102 C101 . . 123.1(2) ?
O13 C102 C103 . . 118.2(2) ?
C101 C102 C103 . . 118.7(2) ?
C104 C103 C102 . . 118.7(2) ?
C104 C103 C118 . . 119.6(2) ?
C102 C103 C118 . . 121.7(2) ?
C103 C104 C105 . . 123.5(2) ?
C103 C104 H10B . . 118.3 ?
C105 C104 H10B . . 118.3 ?
C106 C105 C104 . . 116.5(2) ?
C106 C105 C110 . . 122.5(2) ?
C104 C105 C110 . . 120.7(2) ?
C101 C106 C105 . . 121.3(2) ?
C101 C106 H10C . . 119.4 ?
C105 C106 H10C . . 119.4 ?
O13 C107 C108 . . 108.92(19) ?
O13 C107 H10D . . 109.9 ?
C108 C107 H10D . . 109.9 ?
O13 C107 H10E . . 109.9 ?
C108 C107 H10E . . 109.9 ?
H10D C107 H10E . . 108.3 ?
O15 C108 O14 . . 123.7(2) ?
O15 C108 C107 . . 126.2(2) ?
O14 C108 C107 . . 110.1(2) ?
O14 C109 H10F . . 109.5 ?
O14 C109 H10G . . 109.5 ?
H10F C109 H10G . . 109.5 ?
O14 C109 H10H . . 109.5 ?
H10F C109 H10H . . 109.5 ?
H10G C109 H10H . . 109.5 ?
C112 C110 C105 . . 111.5(2) ?
C112 C110 C113 . . 112.7(2) ?
C105 C110 C113 . . 112.6(2) ?
C112 C110 C111 . . 106.7(2) ?
C105 C110 C111 . . 106.8(2) ?
C113 C110 C111 . . 106.0(2) ?
C110 C111 H11A . . 109.5 ?
C110 C111 H11B . . 109.5 ?
H11A C111 H11B . . 109.5 ?
C110 C111 H11C . . 109.5 ?
H11A C111 H11C . . 109.5 ?
H11B C111 H11C . . 109.5 ?
C110 C112 H11D . . 109.5 ?
C110 C112 H11E . . 109.5 ?
H11D C112 H11E . . 109.5 ?
C110 C112 H11F . . 109.5 ?
H11D C112 H11F . . 109.5 ?
H11E C112 H11F . . 109.5 ?
C110 C113 C114 . . 122.9(2) ?
C110 C113 H11G . . 106.6 ?
C114 C113 H11G . . 106.6 ?
C110 C113 H11H . . 106.6 ?
C114 C113 H11H . . 106.6 ?
H11G C113 H11H . . 106.6 ?
C115 C114 C117 . . 111.3(2) ?
C115 C114 C116 . . 108.5(2) ?
C117 C114 C116 . . 107.1(2) ?
C115 C114 C113 . . 111.3(2) ?
C117 C114 C113 . . 111.6(2) ?
C116 C114 C113 . . 106.7(2) ?
C114 C115 H11I . . 109.5 ?
C114 C115 H11J . . 109.5 ?
H11I C115 H11J . . 109.5 ?
C114 C115 H11K . . 109.5 ?
H11I C115 H11K . . 109.5 ?
H11J C115 H11K . . 109.5 ?
C114 C116 H11L . . 109.5 ?
C114 C116 H11M . . 109.5 ?
H11L C116 H11M . . 109.5 ?
C114 C116 H11N . . 109.5 ?
H11L C116 H11N . . 109.5 ?
H11M C116 H11N . . 109.5 ?
C114 C117 H11O . . 109.5 ?
C114 C117 H11P . . 109.5 ?
H11O C117 H11P . . 109.5 ?
C114 C117 H11Q . . 109.5 ?
H11O C117 H11Q . . 109.5 ?
H11P C117 H11Q . . 109.5 ?
C103 C118 C119 . . 114.9(2) ?
C103 C118 H11R . . 108.5 ?
C119 C118 H11R . . 108.5 ?
C103 C118 H11S . . 108.5 ?
C119 C118 H11S . . 108.5 ?
H11R C118 H11S . . 107.5 ?
C120 C119 C124 . . 118.7(2) ?
C120 C119 C118 . . 119.5(2) ?
C124 C119 C118 . . 121.7(2) ?
O16 C120 C119 . . 118.4(2) ?
O16 C120 C121 . . 122.7(2) ?
C119 C120 C121 . . 118.9(2) ?
C122 C121 C120 . . 121.5(2) ?
C122 C121 N17 . . 117.5(2) ?
C120 C121 N17 . . 121.0(2) ?
C121 C122 C123 . . 120.7(2) ?
C121 C122 H122 . . 119.6 ?
C123 C122 H122 . . 119.6 ?
C122 C123 C124 . . 117.2(2) ?
C122 C123 C128 . . 120.3(2) ?
C124 C123 C128 . . 122.5(2) ?
C119 C124 C123 . . 123.0(2) ?
C119 C124 H124 . . 118.5 ?
C123 C124 H124 . . 118.5 ?
O16 C125 C126 . . 109.18(19) ?
O16 C125 H12D . . 109.8 ?
C126 C125 H12D . . 109.8 ?
O16 C125 H12E . . 109.8 ?
C126 C125 H12E . . 109.8 ?
H12D C125 H12E . . 108.3 ?
O18 C126 O17 . . 124.0(2) ?
O18 C126 C125 . . 126.5(2) ?
O17 C126 C125 . . 109.5(2) ?
O17 C127 H12F . . 109.5 ?
O17 C127 H12G . . 109.5 ?
H12F C127 H12G . . 109.5 ?
O17 C127 H12H . . 109.5 ?
H12F C127 H12H . . 109.5 ?
H12G C127 H12H . . 109.5 ?
C130 C128 C123 . . 109.4(2) ?
C130 C128 C129 . . 107.8(2) ?
C123 C128 C129 . . 109.54(19) ?
C130 C128 C131 . . 113.5(2) ?
C123 C128 C131 . . 104.0(2) ?
C129 C128 C131 . . 112.5(2) ?
C128 C129 H12I . . 109.5 ?
C128 C129 H12J . . 109.5 ?
H12I C129 H12J . . 109.5 ?
C128 C129 H12K . . 109.5 ?
H12I C129 H12K . . 109.5 ?
H12J C129 H12K . . 109.5 ?
C128 C130 H13C . . 109.5 ?
C128 C130 H13D . . 109.5 ?
H13C C130 H13D . . 109.5 ?
C128 C130 H13E . . 109.5 ?
H13C C130 H13E . . 109.5 ?
H13D C130 H13E . . 109.5 ?
C132 C131 C128 . . 124.7(2) ?
C132 C131 H13F . . 106.2 ?
C128 C131 H13F . . 106.2 ?
C132 C131 H13G . . 106.2 ?
C128 C131 H13G . . 106.2 ?
H13F C131 H13G . . 106.3 ?
C133 C132 C135 . . 108.1(2) ?
C133 C132 C131 . . 113.9(2) ?
C135 C132 C131 . . 113.6(2) ?
C133 C132 C134 . . 107.2(2) ?
C135 C132 C134 . . 107.4(2) ?
C131 C132 C134 . . 106.2(2) ?
C132 C133 H13H . . 109.5 ?
C132 C133 H13I . . 109.5 ?
H13H C133 H13I . . 109.5 ?
C132 C133 H13J . . 109.5 ?
H13H C133 H13J . . 109.5 ?
H13I C133 H13J . . 109.5 ?
C132 C134 H13K . . 109.5 ?
C132 C134 H13L . . 109.5 ?
H13K C134 H13L . . 109.5 ?
C132 C134 H13M . . 109.5 ?
H13K C134 H13M . . 109.5 ?
H13L C134 H13M . . 109.5 ?
C132 C135 H13N . . 109.5 ?
C132 C135 H13O . . 109.5 ?
H13N C135 H13O . . 109.5 ?
C132 C135 H13P . . 109.5 ?
H13N C135 H13P . . 109.5 ?
H13O C135 H13P . . 109.5 ?
N16 C136 C141 . . 108.7(2) ?
N16 C136 C137 . . 130.0(2) ?
C141 C136 C137 . . 121.2(2) ?
C138 C137 C136 . . 116.8(3) ?
C138 C137 H137 . . 121.6 ?
C136 C137 H137 . . 121.6 ?
C137 C138 C139 . . 121.6(2) ?
C137 C138 H138 . . 119.2 ?
C139 C138 H138 . . 119.2 ?
C140 C139 C138 . . 122.7(3) ?
C140 C139 H139 . . 118.7 ?
C138 C139 H139 . . 118.7 ?
C139 C140 C141 . . 116.6(3) ?
C139 C140 H140 . . 121.7 ?
C141 C140 H140 . . 121.7 ?
N18 C141 C136 . . 109.0(2) ?
N18 C141 C140 . . 129.8(2) ?
C136 C141 C140 . . 121.1(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C8 . 1.377(3) ?
O1 C13 . 1.425(3) ?
O2 C14 . 1.335(3) ?
O2 C15 . 1.448(3) ?
O3 C14 . 1.197(3) ?
O4 C26 . 1.374(3) ?
O4 C31 . 1.427(3) ?
O5 C32 . 1.339(3) ?
O5 C33 . 1.447(3) ?
O6 C32 . 1.188(3) ?
O7 C55 . 1.376(3) ?
O7 C60 . 1.426(3) ?
O8 C61 . 1.344(3) ?
O8 C62 . 1.445(3) ?
O9 C61 . 1.192(3) ?
O10 C73 . 1.376(3) ?
O10 C78 . 1.425(3) ?
O11 C79 . 1.330(3) ?
O11 C80 . 1.447(3) ?
O12 C79 . 1.181(3) ?
O13 C102 . 1.375(3) ?
O13 C107 . 1.428(3) ?
O14 C108 . 1.335(3) ?
O14 C109 . 1.449(3) ?
O15 C108 . 1.184(3) ?
O16 C120 . 1.383(3) ?
O16 C125 . 1.417(3) ?
O17 C126 . 1.340(3) ?
O17 C127 . 1.443(3) ?
O18 C126 . 1.189(3) ?
N1 N2 . 1.334(3) ?
N1 C1 . 1.350(3) ?
N2 N3 . 1.336(3) ?
N2 C7 . 1.435(3) ?
N3 C6 . 1.350(3) ?
N4 N5 . 1.333(3) ?
N4 C42 . 1.357(3) ?
N5 N6 . 1.332(3) ?
N5 C27 . 1.432(3) ?
N6 C47 . 1.353(3) ?
N7 N8 . 1.337(3) ?
N7 C48 . 1.354(3) ?
N8 N9 . 1.337(3) ?
N8 C54 . 1.432(3) ?
N9 C53 . 1.352(3) ?
N10 N11 . 1.334(3) ?
N10 C89 . 1.349(3) ?
N11 N12 . 1.331(3) ?
N11 C74 . 1.437(3) ?
N12 C94 . 1.361(3) ?
N13 N14 . 1.334(3) ?
N13 C95 . 1.359(3) ?
N14 N15 . 1.331(3) ?
N14 C101 . 1.433(3) ?
N15 C100 . 1.347(3) ?
N16 N17 . 1.331(3) ?
N16 C136 . 1.352(3) ?
N17 N18 . 1.338(3) ?
N17 C121 . 1.430(3) ?
N18 C141 . 1.352(3) ?
C1 C6 . 1.410(4) ?
C1 C2 . 1.420(3) ?
C2 C3 . 1.368(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.419(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.361(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.415(3) ?
C5 H5 . 0.9500 ?
C7 C12 . 1.379(3) ?
C7 C8 . 1.392(3) ?
C8 C9 . 1.393(3) ?
C9 C10 . 1.395(3) ?
C9 C24 . 1.513(3) ?
C10 C11 . 1.397(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.399(3) ?
C11 C16 . 1.532(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.505(3) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C18 . 1.520(4) ?
C16 C17 . 1.540(4) ?
C16 C19 . 1.584(4) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.463(3) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C21' . 1.399(3) ?
C20 C22 . 1.408(3) ?
C20 C23 . 1.466(3) ?
C20 C22' . 1.485(3) ?
C20 C23' . 1.527(4) ?
C20 C21 . 1.560(4) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C21' H21D . 0.9800 ?
C21' H21E . 0.9800 ?
C21' H21F . 0.9800 ?
C22' H22D . 0.9800 ?
C22' H22E . 0.9800 ?
C22' H22F . 0.9800 ?
C23' H23D . 0.9800 ?
C23' H23E . 0.9800 ?
C23' H23F . 0.9800 ?
C24 C25 . 1.516(3) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C30 . 1.392(3) ?
C25 C26 . 1.402(3) ?
C26 C27 . 1.393(3) ?
C27 C28 . 1.386(3) ?
C28 C29 . 1.389(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.400(3) ?
C29 C34 . 1.533(3) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.510(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 C36 . 1.527(3) ?
C34 C35 . 1.543(3) ?
C34 C37 . 1.554(3) ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 C38 . 1.539(4) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 C39 . 1.531(3) ?
C38 C41 . 1.532(4) ?
C38 C40 . 1.532(3) ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 C47 . 1.404(4) ?
C42 C43 . 1.412(3) ?
C43 C44 . 1.362(4) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.420(4) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.359(3) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.415(3) ?
C46 H46 . 0.9500 ?
C48 C53 . 1.407(4) ?
C48 C49 . 1.415(3) ?
C49 C50 . 1.368(4) ?
C49 H49 . 0.9500 ?
C50 C51 . 1.414(4) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.361(4) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.417(3) ?
C52 H52 . 0.9500 ?
C54 C59 . 1.381(3) ?
C54 C55 . 1.394(3) ?
C55 C56 . 1.397(3) ?
C56 C57 . 1.396(3) ?
C56 C71 . 1.509(3) ?
C57 C58 . 1.394(3) ?
C57 H57 . 0.9500 ?
C58 C59 . 1.398(3) ?
C58 C63 . 1.539(3) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.506(3) ?
C60 H60A . 0.9900 ?
C60 H60B . 0.9900 ?
C62 H62A . 0.9800 ?
C62 H62B . 0.9800 ?
C62 H62C . 0.9800 ?
C63 C65 . 1.533(3) ?
C63 C64 . 1.541(3) ?
C63 C66 . 1.558(3) ?
C64 H64A . 0.9800 ?
C64 H64B . 0.9800 ?
C64 H64C . 0.9800 ?
C65 H65A . 0.9800 ?
C65 H65B . 0.9800 ?
C65 H65C . 0.9800 ?
C66 C67 . 1.549(3) ?
C66 H66A . 0.9900 ?
C66 H66B . 0.9900 ?
C67 C68 . 1.524(4) ?
C67 C70 . 1.528(4) ?
C67 C69 . 1.529(4) ?
C68 H68A . 0.9800 ?
C68 H68B . 0.9800 ?
C68 H68C . 0.9800 ?
C69 H69A . 0.9800 ?
C69 H69B . 0.9800 ?
C69 H69C . 0.9800 ?
C70 H70A . 0.9800 ?
C70 H70B . 0.9800 ?
C70 H70C . 0.9800 ?
C71 C72 . 1.516(3) ?
C71 H71A . 0.9900 ?
C71 H71B . 0.9900 ?
C72 C77 . 1.391(3) ?
C72 C73 . 1.400(3) ?
C73 C74 . 1.384(3) ?
C74 C75 . 1.394(3) ?
C75 C76 . 1.389(3) ?
C75 H75 . 0.9500 ?
C76 C77 . 1.394(3) ?
C76 C81 . 1.541(3) ?
C77 H77 . 0.9500 ?
C78 C79 . 1.505(3) ?
C78 H78A . 0.9900 ?
C78 H78B . 0.9900 ?
C80 H80A . 0.9800 ?
C80 H80B . 0.9800 ?
C80 H80C . 0.9800 ?
C81 C82 . 1.526(3) ?
C81 C83 . 1.545(3) ?
C81 C84 . 1.547(3) ?
C82 H82A . 0.9800 ?
C82 H82B . 0.9800 ?
C82 H82C . 0.9800 ?
C83 H83A . 0.9800 ?
C83 H83B . 0.9800 ?
C83 H83C . 0.9800 ?
C84 C85 . 1.541(4) ?
C84 H84A . 0.9900 ?
C84 H84B . 0.9900 ?
C85 C86 . 1.527(4) ?
C85 C87 . 1.531(3) ?
C85 C88 . 1.534(3) ?
C86 H86A . 0.9800 ?
C86 H86B . 0.9800 ?
C86 H86C . 0.9800 ?
C87 H87A . 0.9800 ?
C87 H87B . 0.9800 ?
C87 H87C . 0.9800 ?
C88 H88A . 0.9800 ?
C88 H88B . 0.9800 ?
C88 H88C . 0.9800 ?
C89 C94 . 1.406(4) ?
C89 C90 . 1.413(3) ?
C90 C91 . 1.360(4) ?
C90 H90 . 0.9500 ?
C91 C92 . 1.418(4) ?
C91 H91 . 0.9500 ?
C92 C93 . 1.372(4) ?
C92 H92 . 0.9500 ?
C93 C94 . 1.412(3) ?
C93 H93 . 0.9500 ?
C95 C100 . 1.404(3) ?
C95 C96 . 1.417(3) ?
C96 C97 . 1.365(4) ?
C96 H96 . 0.9500 ?
C97 C98 . 1.413(4) ?
C97 H97 . 0.9500 ?
C98 C99 . 1.363(4) ?
C98 H98 . 0.9500 ?
C99 C100 . 1.417(3) ?
C99 H99 . 0.9500 ?
C101 C106 . 1.386(3) ?
C101 C102 . 1.393(3) ?
C102 C103 . 1.400(3) ?
C103 C104 . 1.391(3) ?
C103 C118 . 1.512(3) ?
C104 C105 . 1.395(3) ?
C104 H10B . 0.9500 ?
C105 C106 . 1.394(3) ?
C105 C110 . 1.543(3) ?
C106 H10C . 0.9500 ?
C107 C108 . 1.503(3) ?
C107 H10D . 0.9900 ?
C107 H10E . 0.9900 ?
C109 H10F . 0.9800 ?
C109 H10G . 0.9800 ?
C109 H10H . 0.9800 ?
C110 C112 . 1.518(3) ?
C110 C113 . 1.546(3) ?
C110 C111 . 1.548(3) ?
C111 H11A . 0.9800 ?
C111 H11B . 0.9800 ?
C111 H11C . 0.9800 ?
C112 H11D . 0.9800 ?
C112 H11E . 0.9800 ?
C112 H11F . 0.9800 ?
C113 C114 . 1.555(4) ?
C113 H11G . 0.9900 ?
C113 H11H . 0.9900 ?
C114 C115 . 1.526(4) ?
C114 C117 . 1.534(4) ?
C114 C116 . 1.535(4) ?
C115 H11I . 0.9800 ?
C115 H11J . 0.9800 ?
C115 H11K . 0.9800 ?
C116 H11L . 0.9800 ?
C116 H11M . 0.9800 ?
C116 H11N . 0.9800 ?
C117 H11O . 0.9800 ?
C117 H11P . 0.9800 ?
C117 H11Q . 0.9800 ?
C118 C119 . 1.517(3) ?
C118 H11R . 0.9900 ?
C118 H11S . 0.9900 ?
C119 C120 . 1.392(3) ?
C119 C124 . 1.393(3) ?
C120 C121 . 1.393(3) ?
C121 C122 . 1.384(3) ?
C122 C123 . 1.390(3) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.395(3) ?
C123 C128 . 1.537(3) ?
C124 H124 . 0.9500 ?
C125 C126 . 1.503(3) ?
C125 H12D . 0.9900 ?
C125 H12E . 0.9900 ?
C127 H12F . 0.9800 ?
C127 H12G . 0.9800 ?
C127 H12H . 0.9800 ?
C128 C130 . 1.529(3) ?
C128 C129 . 1.540(3) ?
C128 C131 . 1.564(4) ?
C129 H12I . 0.9800 ?
C129 H12J . 0.9800 ?
C129 H12K . 0.9800 ?
C130 H13C . 0.9800 ?
C130 H13D . 0.9800 ?
C130 H13E . 0.9800 ?
C131 C132 . 1.533(3) ?
C131 H13F . 0.9900 ?
C131 H13G . 0.9900 ?
C132 C133 . 1.525(4) ?
C132 C135 . 1.526(3) ?
C132 C134 . 1.535(4) ?
C133 H13H . 0.9800 ?
C133 H13I . 0.9800 ?
C133 H13J . 0.9800 ?
C134 H13K . 0.9800 ?
C134 H13L . 0.9800 ?
C134 H13M . 0.9800 ?
C135 H13N . 0.9800 ?
C135 H13O . 0.9800 ?
C135 H13P . 0.9800 ?
C136 C141 . 1.408(4) ?
C136 C137 . 1.412(3) ?
C137 C138 . 1.368(4) ?
C137 H137 . 0.9500 ?
C138 C139 . 1.421(4) ?
C138 H138 . 0.9500 ?
C139 C140 . 1.358(4) ?
C139 H139 . 0.9500 ?
C140 C141 . 1.415(3) ?
C140 H140 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 N3 . . . . -0.5(3) ?
C1 N1 N2 C7 . . . . -177.5(2) ?
N1 N2 N3 C6 . . . . 0.2(3) ?
C7 N2 N3 C6 . . . . 177.1(2) ?
C42 N4 N5 N6 . . . . -0.8(3) ?
C42 N4 N5 C27 . . . . -170.2(2) ?
N4 N5 N6 C47 . . . . 0.8(3) ?
C27 N5 N6 C47 . . . . 170.5(2) ?
C48 N7 N8 N9 . . . . 0.5(3) ?
C48 N7 N8 C54 . . . . 174.6(2) ?
N7 N8 N9 C53 . . . . -0.8(3) ?
C54 N8 N9 C53 . . . . -174.8(2) ?
C89 N10 N11 N12 . . . . -0.8(3) ?
C89 N10 N11 C74 . . . . -173.0(2) ?
N10 N11 N12 C94 . . . . 1.1(3) ?
C74 N11 N12 C94 . . . . 173.1(2) ?
C95 N13 N14 N15 . . . . 0.8(3) ?
C95 N13 N14 C101 . . . . 176.0(2) ?
N13 N14 N15 C100 . . . . -0.6(3) ?
C101 N14 N15 C100 . . . . -175.8(2) ?
C136 N16 N17 N18 . . . . 0.7(3) ?
C136 N16 N17 C121 . . . . 173.4(2) ?
N16 N17 N18 C141 . . . . -0.6(3) ?
C121 N17 N18 C141 . . . . -173.3(2) ?
N2 N1 C1 C6 . . . . 0.6(2) ?
N2 N1 C1 C2 . . . . 178.2(2) ?
N1 C1 C2 C3 . . . . -176.8(2) ?
C6 C1 C2 C3 . . . . 0.6(4) ?
C1 C2 C3 C4 . . . . 0.2(4) ?
C2 C3 C4 C5 . . . . -0.7(4) ?
C3 C4 C5 C6 . . . . 0.4(4) ?
N2 N3 C6 C1 . . . . 0.2(2) ?
N2 N3 C6 C5 . . . . -177.0(3) ?
N1 C1 C6 N3 . . . . -0.6(3) ?
C2 C1 C6 N3 . . . . -178.4(2) ?
N1 C1 C6 C5 . . . . 177.0(2) ?
C2 C1 C6 C5 . . . . -0.8(4) ?
C4 C5 C6 N3 . . . . 177.3(2) ?
C4 C5 C6 C1 . . . . 0.3(4) ?
N1 N2 C7 C12 . . . . 124.4(2) ?
N3 N2 C7 C12 . . . . -52.4(3) ?
N1 N2 C7 C8 . . . . -53.8(3) ?
N3 N2 C7 C8 . . . . 129.3(2) ?
C13 O1 C8 C7 . . . . -61.1(3) ?
C13 O1 C8 C9 . . . . 120.5(2) ?
C12 C7 C8 O1 . . . . 179.1(2) ?
N2 C7 C8 O1 . . . . -2.8(3) ?
C12 C7 C8 C9 . . . . -2.6(4) ?
N2 C7 C8 C9 . . . . 175.6(2) ?
O1 C8 C9 C10 . . . . 179.0(2) ?
C7 C8 C9 C10 . . . . 0.7(3) ?
O1 C8 C9 C24 . . . . -5.3(3) ?
C7 C8 C9 C24 . . . . 176.3(2) ?
C8 C9 C10 C11 . . . . 1.0(4) ?
C24 C9 C10 C11 . . . . -174.6(2) ?
C9 C10 C11 C12 . . . . -0.7(4) ?
C9 C10 C11 C16 . . . . 176.5(2) ?
C8 C7 C12 C11 . . . . 2.9(4) ?
N2 C7 C12 C11 . . . . -175.3(2) ?
C10 C11 C12 C7 . . . . -1.2(4) ?
C16 C11 C12 C7 . . . . -178.5(2) ?
C8 O1 C13 C14 . . . . -123.9(2) ?
C15 O2 C14 O3 . . . . -0.6(4) ?
C15 O2 C14 C13 . . . . 177.3(2) ?
O1 C13 C14 O3 . . . . -5.6(4) ?
O1 C13 C14 O2 . . . . 176.50(19) ?
C10 C11 C16 C18 . . . . 24.8(4) ?
C12 C11 C16 C18 . . . . -158.0(3) ?
C10 C11 C16 C17 . . . . 143.4(2) ?
C12 C11 C16 C17 . . . . -39.5(3) ?
C10 C11 C16 C19 . . . . -97.5(3) ?
C12 C11 C16 C19 . . . . 79.7(3) ?
C18 C16 C19 C20 . . . . 56.7(4) ?
C11 C16 C19 C20 . . . . 177.6(2) ?
C17 C16 C19 C20 . . . . -63.7(3) ?
C16 C19 C20 C21' . . . . -162.5(3) ?
C16 C19 C20 C22 . . . . 41.5(4) ?
C16 C19 C20 C23 . . . . -92.5(4) ?
C16 C19 C20 C22' . . . . 70.2(4) ?
C16 C19 C20 C23' . . . . -41.0(4) ?
C16 C19 C20 C21 . . . . 158.9(3) ?
C8 C9 C24 C25 . . . . 134.9(2) ?
C10 C9 C24 C25 . . . . -49.6(3) ?
C9 C24 C25 C30 . . . . -58.5(3) ?
C9 C24 C25 C26 . . . . 125.5(2) ?
C31 O4 C26 C27 . . . . -56.1(3) ?
C31 O4 C26 C25 . . . . 127.1(2) ?
C30 C25 C26 O4 . . . . 175.1(2) ?
C24 C25 C26 O4 . . . . -8.9(3) ?
C30 C25 C26 C27 . . . . -1.9(3) ?
C24 C25 C26 C27 . . . . 174.1(2) ?
O4 C26 C27 C28 . . . . -175.5(2) ?
C25 C26 C27 C28 . . . . 1.3(3) ?
O4 C26 C27 N5 . . . . 2.4(4) ?
C25 C26 C27 N5 . . . . 179.2(2) ?
N6 N5 C27 C28 . . . . -42.9(3) ?
N4 N5 C27 C28 . . . . 126.3(2) ?
N6 N5 C27 C26 . . . . 139.1(2) ?
N4 N5 C27 C26 . . . . -51.7(3) ?
C26 C27 C28 C29 . . . . 1.3(4) ?
N5 C27 C28 C29 . . . . -176.8(2) ?
C27 C28 C29 C30 . . . . -3.1(3) ?
C27 C28 C29 C34 . . . . 172.1(2) ?
C26 C25 C30 C29 . . . . 0.0(4) ?
C24 C25 C30 C29 . . . . -176.1(2) ?
C28 C29 C30 C25 . . . . 2.5(4) ?
C34 C29 C30 C25 . . . . -172.8(2) ?
C26 O4 C31 C32 . . . . -138.1(2) ?
C33 O5 C32 O6 . . . . -1.7(4) ?
C33 O5 C32 C31 . . . . 178.2(2) ?
O4 C31 C32 O6 . . . . 2.8(4) ?
O4 C31 C32 O5 . . . . -177.1(2) ?
C28 C29 C34 C36 . . . . -8.0(3) ?
C30 C29 C34 C36 . . . . 167.0(2) ?
C28 C29 C34 C35 . . . . -124.0(3) ?
C30 C29 C34 C35 . . . . 51.0(3) ?
C28 C29 C34 C37 . . . . 119.7(2) ?
C30 C29 C34 C37 . . . . -65.3(3) ?
C36 C34 C37 C38 . . . . 45.9(3) ?
C29 C34 C37 C38 . . . . -80.8(3) ?
C35 C34 C37 C38 . . . . 162.2(2) ?
C34 C37 C38 C39 . . . . 167.0(2) ?
C34 C37 C38 C41 . . . . -75.7(3) ?
C34 C37 C38 C40 . . . . 49.1(3) ?
N5 N4 C42 C47 . . . . 0.4(3) ?
N5 N4 C42 C43 . . . . 178.3(3) ?
N4 C42 C43 C44 . . . . -177.0(3) ?
C47 C42 C43 C44 . . . . 0.8(4) ?
C42 C43 C44 C45 . . . . 0.1(4) ?
C43 C44 C45 C46 . . . . -0.7(4) ?
C44 C45 C46 C47 . . . . 0.2(4) ?
N5 N6 C47 C42 . . . . -0.5(2) ?
N5 N6 C47 C46 . . . . -177.0(2) ?
N4 C42 C47 N6 . . . . 0.1(3) ?
C43 C42 C47 N6 . . . . -178.1(2) ?
N4 C42 C47 C46 . . . . 176.9(2) ?
C43 C42 C47 C46 . . . . -1.3(4) ?
C45 C46 C47 N6 . . . . 176.8(2) ?
C45 C46 C47 C42 . . . . 0.7(4) ?
N8 N7 C48 C53 . . . . 0.1(3) ?
N8 N7 C48 C49 . . . . -177.0(2) ?
N7 C48 C49 C50 . . . . 176.2(2) ?
C53 C48 C49 C50 . . . . -0.5(4) ?
C48 C49 C50 C51 . . . . 0.4(4) ?
C49 C50 C51 C52 . . . . -0.1(4) ?
C50 C51 C52 C53 . . . . -0.2(4) ?
N8 N9 C53 C48 . . . . 0.7(3) ?
N8 N9 C53 C52 . . . . 176.7(3) ?
N7 C48 C53 N9 . . . . -0.5(3) ?
C49 C48 C53 N9 . . . . 176.8(2) ?
N7 C48 C53 C52 . . . . -177.0(2) ?
C49 C48 C53 C52 . . . . 0.3(4) ?
C51 C52 C53 N9 . . . . -175.6(3) ?
C51 C52 C53 C48 . . . . 0.1(4) ?
N9 N8 C54 C59 . . . . 48.5(3) ?
N7 N8 C54 C59 . . . . -125.3(2) ?
N9 N8 C54 C55 . . . . -133.2(2) ?
N7 N8 C54 C55 . . . . 53.0(3) ?
C60 O7 C55 C54 . . . . 66.2(3) ?
C60 O7 C55 C56 . . . . -115.7(2) ?
C59 C54 C55 O7 . . . . -179.6(2) ?
N8 C54 C55 O7 . . . . 2.2(3) ?
C59 C54 C55 C56 . . . . 2.3(3) ?
N8 C54 C55 C56 . . . . -175.9(2) ?
O7 C55 C56 C57 . . . . -178.5(2) ?
C54 C55 C56 C57 . . . . -0.3(3) ?
O7 C55 C56 C71 . . . . 4.4(3) ?
C54 C55 C56 C71 . . . . -177.4(2) ?
C55 C56 C57 C58 . . . . -1.3(4) ?
C71 C56 C57 C58 . . . . 175.7(2) ?
C56 C57 C58 C59 . . . . 1.0(3) ?
C56 C57 C58 C63 . . . . -177.4(2) ?
C55 C54 C59 C58 . . . . -2.6(4) ?
N8 C54 C59 C58 . . . . 175.6(2) ?
C57 C58 C59 C54 . . . . 1.0(3) ?
C63 C58 C59 C54 . . . . 179.4(2) ?
C55 O7 C60 C61 . . . . 126.7(2) ?
C62 O8 C61 O9 . . . . 2.9(4) ?
C62 O8 C61 C60 . . . . -175.3(2) ?
O7 C60 C61 O9 . . . . 6.1(4) ?
O7 C60 C61 O8 . . . . -175.72(19) ?
C57 C58 C63 C65 . . . . -147.5(2) ?
C59 C58 C63 C65 . . . . 34.2(3) ?
C57 C58 C63 C64 . . . . -30.0(3) ?
C59 C58 C63 C64 . . . . 151.7(2) ?
C57 C58 C63 C66 . . . . 90.6(3) ?
C59 C58 C63 C66 . . . . -87.7(3) ?
C65 C63 C66 C67 . . . . 51.6(3) ?
C58 C63 C66 C67 . . . . 171.5(2) ?
C64 C63 C66 C67 . . . . -70.0(3) ?
C63 C66 C67 C68 . . . . -69.6(3) ?
C63 C66 C67 C70 . . . . 54.3(3) ?
C63 C66 C67 C69 . . . . 172.5(2) ?
C57 C56 C71 C72 . . . . 44.2(3) ?
C55 C56 C71 C72 . . . . -138.9(2) ?
C56 C71 C72 C77 . . . . 61.6(3) ?
C56 C71 C72 C73 . . . . -121.5(2) ?
C78 O10 C73 C74 . . . . 52.5(3) ?
C78 O10 C73 C72 . . . . -130.5(2) ?
C77 C72 C73 O10 . . . . -174.7(2) ?
C71 C72 C73 O10 . . . . 8.4(3) ?
C77 C72 C73 C74 . . . . 2.5(3) ?
C71 C72 C73 C74 . . . . -174.4(2) ?
O10 C73 C74 C75 . . . . 175.2(2) ?
C72 C73 C74 C75 . . . . -1.8(4) ?
O10 C73 C74 N11 . . . . -2.5(4) ?
C72 C73 C74 N11 . . . . -179.5(2) ?
N12 N11 C74 C73 . . . . 55.4(3) ?
N10 N11 C74 C73 . . . . -132.7(2) ?
N12 N11 C74 C75 . . . . -122.5(2) ?
N10 N11 C74 C75 . . . . 49.4(3) ?
C73 C74 C75 C76 . . . . -0.6(4) ?
N11 C74 C75 C76 . . . . 177.3(2) ?
C74 C75 C76 C77 . . . . 2.1(4) ?
C74 C75 C76 C81 . . . . -172.5(2) ?
C73 C72 C77 C76 . . . . -1.0(4) ?
C71 C72 C77 C76 . . . . 176.0(2) ?
C75 C76 C77 C72 . . . . -1.3(4) ?
C81 C76 C77 C72 . . . . 173.3(2) ?
C73 O10 C78 C79 . . . . 132.3(2) ?
C80 O11 C79 O12 . . . . 0.1(4) ?
C80 O11 C79 C78 . . . . -179.7(2) ?
O10 C78 C79 O12 . . . . -4.2(4) ?
O10 C78 C79 O11 . . . . 175.5(2) ?
C75 C76 C81 C82 . . . . 3.8(3) ?
C77 C76 C81 C82 . . . . -170.6(2) ?
C75 C76 C81 C83 . . . . 119.8(2) ?
C77 C76 C81 C83 . . . . -54.5(3) ?
C75 C76 C81 C84 . . . . -124.1(2) ?
C77 C76 C81 C84 . . . . 61.5(3) ?
C82 C81 C84 C85 . . . . -47.1(3) ?
C76 C81 C84 C85 . . . . 79.7(3) ?
C83 C81 C84 C85 . . . . -164.0(2) ?
C81 C84 C85 C86 . . . . -48.2(3) ?
C81 C84 C85 C87 . . . . 77.0(3) ?
C81 C84 C85 C88 . . . . -166.4(2) ?
N11 N10 C89 C94 . . . . 0.1(2) ?
N11 N10 C89 C90 . . . . 176.1(3) ?
N10 C89 C90 C91 . . . . -176.9(2) ?
C94 C89 C90 C91 . . . . -1.3(4) ?
C89 C90 C91 C92 . . . . -0.6(4) ?
C90 C91 C92 C93 . . . . 1.9(4) ?
C91 C92 C93 C94 . . . . -1.1(4) ?
N11 N12 C94 C89 . . . . -0.9(3) ?
N11 N12 C94 C93 . . . . -178.6(2) ?
N10 C89 C94 N12 . . . . 0.6(3) ?
C90 C89 C94 N12 . . . . -175.8(2) ?
N10 C89 C94 C93 . . . . 178.5(2) ?
C90 C89 C94 C93 . . . . 2.1(4) ?
C92 C93 C94 N12 . . . . 176.6(3) ?
C92 C93 C94 C89 . . . . -0.9(4) ?
N14 N13 C95 C100 . . . . -0.6(2) ?
N14 N13 C95 C96 . . . . -178.1(2) ?
N13 C95 C96 C97 . . . . 176.4(2) ?
C100 C95 C96 C97 . . . . -0.7(4) ?
C95 C96 C97 C98 . . . . -0.2(4) ?
C96 C97 C98 C99 . . . . 0.9(4) ?
C97 C98 C99 C100 . . . . -0.6(4) ?
N14 N15 C100 C95 . . . . 0.1(3) ?
N14 N15 C100 C99 . . . . 176.8(3) ?
N13 C95 C100 N15 . . . . 0.3(3) ?
C96 C95 C100 N15 . . . . 178.0(2) ?
N13 C95 C100 C99 . . . . -176.7(2) ?
C96 C95 C100 C99 . . . . 1.0(4) ?
C98 C99 C100 N15 . . . . -176.6(2) ?
C98 C99 C100 C95 . . . . -0.3(4) ?
N15 N14 C101 C106 . . . . 56.3(3) ?
N13 N14 C101 C106 . . . . -118.7(2) ?
N15 N14 C101 C102 . . . . -125.3(2) ?
N13 N14 C101 C102 . . . . 59.7(3) ?
C107 O13 C102 C101 . . . . 56.3(3) ?
C107 O13 C102 C103 . . . . -127.3(2) ?
C106 C101 C102 O13 . . . . 175.4(2) ?
N14 C101 C102 O13 . . . . -2.9(3) ?
C106 C101 C102 C103 . . . . -1.0(3) ?
N14 C101 C102 C103 . . . . -179.3(2) ?
O13 C102 C103 C104 . . . . -174.6(2) ?
C101 C102 C103 C104 . . . . 2.0(3) ?
O13 C102 C103 C118 . . . . 8.2(3) ?
C101 C102 C103 C118 . . . . -175.2(2) ?
C102 C103 C104 C105 . . . . -0.8(4) ?
C118 C103 C104 C105 . . . . 176.5(2) ?
C103 C104 C105 C106 . . . . -1.5(4) ?
C103 C104 C105 C110 . . . . 172.0(2) ?
C102 C101 C106 C105 . . . . -1.4(4) ?
N14 C101 C106 C105 . . . . 177.1(2) ?
C104 C105 C106 C101 . . . . 2.5(3) ?
C110 C105 C106 C101 . . . . -170.9(2) ?
C102 O13 C107 C108 . . . . 124.6(2) ?
C109 O14 C108 O15 . . . . 1.2(4) ?
C109 O14 C108 C107 . . . . -178.2(2) ?
O13 C107 C108 O15 . . . . -2.0(4) ?
O13 C107 C108 O14 . . . . 177.4(2) ?
C106 C105 C110 C112 . . . . 1.9(3) ?
C104 C105 C110 C112 . . . . -171.3(2) ?
C106 C105 C110 C113 . . . . -126.0(2) ?
C104 C105 C110 C113 . . . . 60.8(3) ?
C106 C105 C110 C111 . . . . 118.0(3) ?
C104 C105 C110 C111 . . . . -55.1(3) ?
C112 C110 C113 C114 . . . . -47.2(3) ?
C105 C110 C113 C114 . . . . 80.1(3) ?
C111 C110 C113 C114 . . . . -163.5(2) ?
C110 C113 C114 C115 . . . . -47.4(3) ?
C110 C113 C114 C117 . . . . 77.7(3) ?
C110 C113 C114 C116 . . . . -165.7(2) ?
C104 C103 C118 C119 . . . . 61.6(3) ?
C102 C103 C118 C119 . . . . -121.2(2) ?
C103 C118 C119 C120 . . . . -139.1(2) ?
C103 C118 C119 C124 . . . . 44.2(3) ?
C125 O16 C120 C119 . . . . -118.4(2) ?
C125 O16 C120 C121 . . . . 63.2(3) ?
C124 C119 C120 O16 . . . . -178.1(2) ?
C118 C119 C120 O16 . . . . 5.1(3) ?
C124 C119 C120 C121 . . . . 0.4(4) ?
C118 C119 C120 C121 . . . . -176.5(2) ?
O16 C120 C121 C122 . . . . 179.6(2) ?
C119 C120 C121 C122 . . . . 1.2(4) ?
O16 C120 C121 N17 . . . . 2.3(4) ?
C119 C120 C121 N17 . . . . -176.1(2) ?
N16 N17 C121 C122 . . . . -128.7(2) ?
N18 N17 C121 C122 . . . . 43.7(3) ?
N16 N17 C121 C120 . . . . 48.7(3) ?
N18 N17 C121 C120 . . . . -138.9(2) ?
C120 C121 C122 C123 . . . . -2.2(4) ?
N17 C121 C122 C123 . . . . 175.3(2) ?
C121 C122 C123 C124 . . . . 1.5(4) ?
C121 C122 C123 C128 . . . . 178.4(2) ?
C120 C119 C124 C123 . . . . -1.0(4) ?
C118 C119 C124 C123 . . . . 175.7(2) ?
C122 C123 C124 C119 . . . . 0.1(4) ?
C128 C123 C124 C119 . . . . -176.8(2) ?
C120 O16 C125 C126 . . . . 135.0(2) ?
C127 O17 C126 O18 . . . . 1.3(4) ?
C127 O17 C126 C125 . . . . -178.3(2) ?
O16 C125 C126 O18 . . . . -0.7(4) ?
O16 C125 C126 O17 . . . . 178.9(2) ?
C122 C123 C128 C130 . . . . 152.5(2) ?
C124 C123 C128 C130 . . . . -30.7(3) ?
C122 C123 C128 C129 . . . . 34.6(3) ?
C124 C123 C128 C129 . . . . -148.6(2) ?
C122 C123 C128 C131 . . . . -85.9(3) ?
C124 C123 C128 C131 . . . . 90.9(3) ?
C130 C128 C131 C132 . . . . -68.4(3) ?
C123 C128 C131 C132 . . . . 172.8(2) ?
C129 C128 C131 C132 . . . . 54.3(3) ?
C128 C131 C132 C133 . . . . 55.0(3) ?
C128 C131 C132 C135 . . . . -69.4(3) ?
C128 C131 C132 C134 . . . . 172.8(2) ?
N17 N16 C136 C141 . . . . -0.5(3) ?
N17 N16 C136 C137 . . . . -177.7(2) ?
N16 C136 C137 C138 . . . . 177.5(3) ?
C141 C136 C137 C138 . . . . 0.5(4) ?
C136 C137 C138 C139 . . . . -1.0(4) ?
C137 C138 C139 C140 . . . . 0.7(4) ?
C138 C139 C140 C141 . . . . 0.2(4) ?
N17 N18 C141 C136 . . . . 0.3(3) ?
N17 N18 C141 C140 . . . . 177.2(3) ?
N16 C136 C141 N18 . . . . 0.1(3) ?
C137 C136 C141 N18 . . . . 177.7(2) ?
N16 C136 C141 C140 . . . . -177.2(2) ?
C137 C136 C141 C140 . . . . 0.4(4) ?
C139 C140 C141 N18 . . . . -177.4(3) ?
C139 C140 C141 C136 . . . . -0.8(4) ?
