#------------------------------------------------------------------------------
#$Date: 2025-06-02 21:20:34 +0300 (Mon, 02 Jun 2025) $
#$Revision: 299904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570453.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_1570453
loop_
_publ_author_name
'Zhang, Fan'
'Wang, Su-Jing'
'Xiao, Wen'
'Yu, Ming-Zhu'
'Sha, Feng'
'Wu, Ruibo'
'Xiang, Zheng'
_publ_section_title
;
 Harnessing the catalytic plasticity of the ent-kaurene synthase from
 Bradyrhizobium japonicum to produce the ent-rosane and ent-pimarane
 scaffolds
;
_journal_issue                   2
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              306
_journal_page_last               314
_journal_paper_doi               10.1039/D3CY00115F
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration s
_chemical_formula_sum            'C27 H37 N O4'
_chemical_formula_weight         439.57
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.3183(6)
_cell_angle_beta                 93.9440(6)
_cell_angle_gamma                114.2977(8)
_cell_formula_units_Z            2
_cell_length_a                   6.10213(5)
_cell_length_b                   7.30975(6)
_cell_length_c                   29.70773(19)
_cell_measurement_reflns_used    28460
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      76.6150
_cell_measurement_theta_min      2.9890
_cell_volume                     1201.426(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32246
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.941
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    0.639
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 4011 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       0.0092(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9065
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+0.1039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                8892
_reflns_number_total             9065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00115f2.cif
_cod_data_source_block           20200826-wsj-6-51-product
_cod_depositor_comments
;
          Adding full bibliography for 1570453.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H74 N2 O8'
_cod_original_formula_weight         879.15
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1201.425(18)
_cod_database_code               1570453
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O17 O 0.3455(3) 0.0722(2) 0.58850(5) 0.0395(3) Uani 1 1 d . . . . .
O49 O 0.4357(3) 0.5889(2) 0.40908(5) 0.0400(3) Uani 1 1 d . . . . .
O51 O 0.0646(3) 0.5457(3) 0.42490(6) 0.0557(4) Uani 1 1 d . . . . .
O32 O -0.0001(4) 0.0815(3) 0.36613(6) 0.0586(5) Uani 1 1 d . . . . .
O64 O 0.4746(4) 0.6313(3) 0.65085(5) 0.0626(5) Uani 1 1 d . . . . .
O31 O 0.3203(4) 0.0549(3) 0.34641(5) 0.0603(5) Uani 1 1 d . . . . .
O63 O 0.7884(4) 0.5915(3) 0.63178(6) 0.0600(5) Uani 1 1 d . . . . .
O19 O 0.7177(3) 0.1167(3) 0.57289(6) 0.0558(4) Uani 1 1 d . . . . .
N62 N 0.5984(4) 0.6066(3) 0.62277(6) 0.0461(5) Uani 1 1 d . . . . .
N30 N 0.1926(4) 0.0697(3) 0.37495(6) 0.0438(4) Uani 1 1 d . . . . .
C44 C 0.3768(3) 0.6222(3) 0.19471(6) 0.0275(4) Uani 1 1 d . . . . .
C43 C 0.2968(3) 0.6265(2) 0.14469(6) 0.0271(4) Uani 1 1 d . . . . .
C38 C 0.4626(3) 0.8342(2) 0.12849(6) 0.0274(4) Uani 1 1 d . . . . .
H38 H 0.630328 0.844179 0.134973 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5997(3) 0.1962(3) 0.85297(6) 0.0288(4) Uani 1 1 d . . . . .
C27 C 0.2761(4) 0.0754(3) 0.42293(6) 0.0355(4) Uani 1 1 d . . . . .
C56 C 0.3588(4) 0.5747(3) 0.48506(6) 0.0329(4) Uani 1 1 d . . . . .
C3 C 0.5438(4) 0.3306(3) 0.77830(6) 0.0333(4) Uani 1 1 d . . . . .
C35 C 0.4913(3) 0.7890(3) 0.22203(6) 0.0309(4) Uani 1 1 d . . . . .
C22 C 0.8135(4) 0.1356(3) 0.85288(7) 0.0395(4) Uani 1 1 d . . . . .
H22A H 0.763561 0.007547 0.834772 0.059 Uiso 1 1 calc R U . . .
H22B H 0.864791 0.120662 0.883994 0.059 Uiso 1 1 calc R U . . .
H22C H 0.948259 0.240057 0.839832 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1962(4) 0.5391(3) 0.51779(7) 0.0410(5) Uani 1 1 d . . . . .
H61 H 0.031505 0.508115 0.508860 0.049 Uiso 1 1 calc R U . . .
C46 C 0.3303(4) 0.4199(3) 0.26380(6) 0.0334(4) Uani 1 1 d . . . . .
H46A H 0.322529 0.288870 0.273044 0.040 Uiso 1 1 calc R U . . .
H46B H 0.190726 0.438094 0.274865 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4942(3) 0.1736(3) 0.80337(6) 0.0296(4) Uani 1 1 d . . . . .
C40 C 0.4564(3) 0.6823(3) 0.05090(6) 0.0337(4) Uani 1 1 d . . . . .
H40A H 0.420996 0.689397 0.018154 0.040 Uiso 1 1 calc R U . . .
H40B H 0.624251 0.694784 0.055764 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6672(3) 0.4161(3) 0.87208(6) 0.0291(4) Uani 1 1 d . . . . .
H6 H 0.513536 0.434130 0.867621 0.035 Uiso 1 1 calc R U . . .
C50 C 0.2656(4) 0.5668(3) 0.43657(7) 0.0358(4) Uani 1 1 d . . . . .
C54 C 0.0261(3) 0.5830(3) 0.14205(7) 0.0354(4) Uani 1 1 d . . . . .
H54A H -0.061004 0.461915 0.157649 0.053 Uiso 1 1 calc R U . . .
H54B H -0.039514 0.561867 0.110279 0.053 Uiso 1 1 calc R U . . .
H54C H 0.006852 0.697657 0.156566 0.053 Uiso 1 1 calc R U . . .
C39 C 0.4391(3) 0.8611(3) 0.07689(6) 0.0305(4) Uani 1 1 d . . . . .
C29 C 0.1848(4) 0.0456(3) 0.49963(7) 0.0372(4) Uani 1 1 d . . . . .
H29 H 0.073070 0.021616 0.521801 0.045 Uiso 1 1 calc R U . . .
C1 C 0.2413(4) 0.1108(3) 0.71272(6) 0.0350(4) Uani 1 1 d . . . . .
C15 C 0.2061(4) 0.0894(3) 0.66035(6) 0.0372(4) Uani 1 1 d . . . . .
H15A H 0.057575 -0.033057 0.650713 0.045 Uiso 1 1 calc R U . . .
H15B H 0.179833 0.206154 0.649803 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4922(4) 0.0913(3) 0.93255(6) 0.0390(4) Uani 1 1 d . . . . .
H9A H 0.361742 -0.000865 0.949434 0.047 Uiso 1 1 calc R U . . .
H9B H 0.635738 0.062078 0.938521 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5671(4) 0.7889(3) 0.27158(6) 0.0347(4) Uani 1 1 d . . . . .
H34A H 0.457836 0.823439 0.289853 0.042 Uiso 1 1 calc R U . . .
H34B H 0.732210 0.895614 0.278804 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7455(3) 0.4652(3) 0.92371(6) 0.0328(4) Uani 1 1 d . . . . .
C8 C 0.5539(4) 0.3078(3) 0.94921(6) 0.0374(4) Uani 1 1 d . . . . .
H8A H 0.612279 0.327422 0.981726 0.045 Uiso 1 1 calc R U . . .
H8B H 0.404754 0.330810 0.946340 0.045 Uiso 1 1 calc R U . . .
C55 C 0.2074(4) 0.8822(3) 0.05996(7) 0.0395(4) Uani 1 1 d . . . . .
H55A H 0.068266 0.752412 0.060326 0.059 Uiso 1 1 calc R U . . .
H55B H 0.219942 0.924589 0.029004 0.059 Uiso 1 1 calc R U . . .
H55C H 0.186191 0.983168 0.079745 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4113(4) 0.0762(3) 0.63705(7) 0.0393(5) Uani 1 1 d . . . . .
H16A H 0.564451 0.194241 0.646753 0.047 Uiso 1 1 calc R U . . .
H16B H 0.431036 -0.047613 0.644190 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8367(4) 0.5636(3) 0.84191(7) 0.0399(5) Uani 1 1 d . . . . .
H5A H 0.892296 0.702906 0.855603 0.048 Uiso 1 1 calc R U . . .
H5B H 0.979990 0.534531 0.838970 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3280(4) 0.4609(3) 0.11541(6) 0.0312(4) Uani 1 1 d . . . . .
H42A H 0.493368 0.470011 0.122371 0.037 Uiso 1 1 calc R U . . .
H42B H 0.212825 0.327385 0.123417 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5157(4) 0.0949(3) 0.56101(7) 0.0354(4) Uani 1 1 d . . . . .
C45 C 0.3129(4) 0.4166(3) 0.21214(6) 0.0331(4) Uani 1 1 d . . . . .
H45A H 0.422541 0.360218 0.200704 0.040 Uiso 1 1 calc R U . . .
H45B H 0.146104 0.326247 0.199930 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5647(4) 0.5890(3) 0.28568(6) 0.0309(4) Uani 1 1 d . . . . .
C52 C 0.6537(4) 1.0529(3) 0.06609(7) 0.0423(5) Uani 1 1 d . . . . .
H52A H 0.632070 1.171575 0.077451 0.063 Uiso 1 1 calc R U . . .
H52B H 0.661842 1.054290 0.033265 0.063 Uiso 1 1 calc R U . . .
H52C H 0.803840 1.055036 0.080661 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3050(4) -0.0550(3) 0.73158(6) 0.0370(4) Uani 1 1 d . . . . .
H14A H 0.456920 -0.046492 0.719980 0.044 Uiso 1 1 calc R U . . .
H14B H 0.175655 -0.188055 0.720786 0.044 Uiso 1 1 calc R U . . .
C53 C 0.7840(4) 0.5638(4) 0.26956(7) 0.0431(5) Uani 1 1 d . . . . .
H53A H 0.772411 0.429422 0.275598 0.065 Uiso 1 1 calc R U . . .
H53B H 0.931817 0.666006 0.285762 0.065 Uiso 1 1 calc R U . . .
H53C H 0.788242 0.579704 0.236995 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4247(4) 0.0886(3) 0.51252(6) 0.0324(4) Uani 1 1 d . . . . .
C28 C 0.1087(4) 0.0378(3) 0.45416(7) 0.0397(5) Uani 1 1 d . . . . .
H28 H -0.055449 0.007147 0.444782 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4468(4) 0.3135(3) 0.72944(6) 0.0376(4) Uani 1 1 d . . . . .
H2A H 0.581390 0.339292 0.710256 0.045 Uiso 1 1 calc R U . . .
H2B H 0.389017 0.420432 0.725158 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7491(4) 0.6713(3) 0.93749(7) 0.0444(5) Uani 1 1 d . . . . .
H23A H 0.883717 0.777271 0.924760 0.067 Uiso 1 1 calc R U . . .
H23B H 0.769317 0.693318 0.970562 0.067 Uiso 1 1 calc R U . . .
H23C H 0.596684 0.674887 0.925950 0.067 Uiso 1 1 calc R U . . .
C60 C 0.2716(4) 0.5485(3) 0.56320(7) 0.0427(5) Uani 1 1 d . . . . .
H60 H 0.161522 0.524505 0.585678 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5828(4) 0.5838(3) 0.33759(6) 0.0353(4) Uani 1 1 d . . . . .
H47A H 0.602968 0.460591 0.345144 0.042 Uiso 1 1 calc R U . . .
H47B H 0.730498 0.700619 0.350410 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4104(4) 0.0534(3) 0.88173(6) 0.0350(4) Uani 1 1 d . . . . .
H10A H 0.258186 0.070321 0.876313 0.042 Uiso 1 1 calc R U . . .
H10B H 0.376928 -0.087396 0.871919 0.042 Uiso 1 1 calc R U . . .
C57 C 0.5986(4) 0.6175(3) 0.49776(7) 0.0376(4) Uani 1 1 d . . . . .
H57 H 0.709384 0.639577 0.475450 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3356(4) -0.0374(3) 0.78349(6) 0.0373(4) Uani 1 1 d . . . . .
H13A H 0.174506 -0.080773 0.794909 0.045 Uiso 1 1 calc R U . . .
H13B H 0.406644 -0.129792 0.793959 0.045 Uiso 1 1 calc R U . . .
C58 C 0.6765(4) 0.6280(3) 0.54322(7) 0.0402(5) Uani 1 1 d . . . . .
H58 H 0.840668 0.658366 0.552453 0.048 Uiso 1 1 calc R U . . .
C41 C 0.2860(4) 0.4774(3) 0.06461(6) 0.0352(4) Uani 1 1 d . . . . .
H41A H 0.312362 0.370422 0.047453 0.042 Uiso 1 1 calc R U . . .
H41B H 0.116800 0.457550 0.057005 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4537(4) 1.0035(3) 0.15908(6) 0.0359(4) Uani 1 1 d . . . . .
H37A H 0.284488 0.986972 0.159559 0.043 Uiso 1 1 calc R U . . .
H37B H 0.548124 1.135035 0.147235 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5149(4) 0.1195(3) 0.43462(7) 0.0413(5) Uani 1 1 d . . . . .
H26 H 0.626079 0.144719 0.412308 0.050 Uiso 1 1 calc R U . . .
C59 C 0.5110(4) 0.5936(3) 0.57460(7) 0.0366(4) Uani 1 1 d . . . . .
C20 C 0.9968(4) 0.4759(4) 0.93797(7) 0.0441(5) Uani 1 1 d . . . . .
H20A H 0.992020 0.340213 0.935655 0.066 Uiso 1 1 calc R U . . .
H20B H 1.046612 0.533632 0.969297 0.066 Uiso 1 1 calc R U . . .
H20C H 1.112576 0.560901 0.918064 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5582(4) 0.9978(3) 0.20696(7) 0.0407(5) Uani 1 1 d . . . . .
H36A H 0.736426 1.068269 0.208548 0.049 Uiso 1 1 calc R U . . .
H36B H 0.501487 1.072703 0.228315 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7035(5) 0.5437(3) 0.79542(7) 0.0471(6) Uani 1 1 d . . . . .
H4A H 0.603717 0.621224 0.796799 0.057 Uiso 1 1 calc R U . . .
H4B H 0.823824 0.604407 0.773516 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5886(4) 0.1259(3) 0.48018(7) 0.0396(5) Uani 1 1 d . . . . .
H25 H 0.752849 0.156129 0.489299 0.048 Uiso 1 1 calc R U . . .
C48 C 0.3717(4) 0.5873(3) 0.36064(7) 0.0385(5) Uani 1 1 d . . . . .
H48A H 0.346103 0.709000 0.353941 0.046 Uiso 1 1 calc R U . . .
H48B H 0.222227 0.466752 0.350356 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0041(5) 0.0982(5) 0.72896(8) 0.0542(6) Uani 1 1 d . . . . .
H21A H -0.042767 0.195631 0.714057 0.081 Uiso 1 1 calc R U . . .
H21B H 0.024703 0.128825 0.761803 0.081 Uiso 1 1 calc R U . . .
H21C H -0.122079 -0.037889 0.721438 0.081 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O17 C16 117.05(16) . . ?
C50 O49 C48 117.26(16) . . ?
O64 N62 O63 124.5(2) . . ?
O64 N62 C59 117.3(2) . . ?
O63 N62 C59 118.14(19) . . ?
O31 N30 O32 123.99(19) . . ?
O31 N30 C27 118.0(2) . . ?
O32 N30 C27 117.96(18) . . ?
C35 C44 C45 120.95(16) . . ?
C35 C44 C43 122.55(15) . . ?
C45 C44 C43 116.48(14) . . ?
C44 C43 C54 106.64(14) . . ?
C44 C43 C42 110.56(14) . . ?
C54 C43 C42 108.91(15) . . ?
C44 C43 C38 108.01(13) . . ?
C54 C43 C38 114.66(14) . . ?
C42 C43 C38 108.06(14) . . ?
C37 C38 C43 109.88(15) . . ?
C37 C38 C39 114.65(14) . . ?
C43 C38 C39 116.94(13) . . ?
C37 C38 H38 104.6 . . ?
C43 C38 H38 104.6 . . ?
C39 C38 H38 104.6 . . ?
C10 C11 C12 110.58(14) . . ?
C10 C11 C22 108.65(16) . . ?
C12 C11 C22 106.79(15) . . ?
C10 C11 C6 107.94(15) . . ?
C12 C11 C6 108.15(14) . . ?
C22 C11 C6 114.74(15) . . ?
C26 C27 C28 123.06(19) . . ?
C26 C27 N30 119.13(18) . . ?
C28 C27 N30 117.81(19) . . ?
C57 C56 C61 119.96(18) . . ?
C57 C56 C50 122.15(17) . . ?
C61 C56 C50 117.89(18) . . ?
C12 C3 C4 123.76(17) . . ?
C12 C3 C2 123.71(16) . . ?
C4 C3 C2 112.53(15) . . ?
C44 C35 C36 123.62(16) . . ?
C44 C35 C34 123.64(16) . . ?
C36 C35 C34 112.74(15) . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C60 C61 C56 120.8(2) . . ?
C60 C61 H61 119.6 . . ?
C56 C61 H61 119.6 . . ?
C45 C46 C33 112.01(15) . . ?
C45 C46 H46A 109.2 . . ?
C33 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C33 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C3 C12 C13 120.76(16) . . ?
C3 C12 C11 122.31(16) . . ?
C13 C12 C11 116.91(15) . . ?
C41 C40 C39 114.14(15) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C5 C6 C7 114.71(15) . . ?
C5 C6 C11 109.76(15) . . ?
C7 C6 C11 116.93(14) . . ?
C5 C6 H6 104.7 . . ?
C7 C6 H6 104.7 . . ?
C11 C6 H6 104.7 . . ?
O51 C50 O49 125.20(19) . . ?
O51 C50 C56 123.69(18) . . ?
O49 C50 C56 111.10(17) . . ?
C43 C54 H54A 109.5 . . ?
C43 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C43 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C40 C39 C55 110.39(15) . . ?
C40 C39 C52 107.35(16) . . ?
C55 C39 C52 107.13(16) . . ?
C40 C39 C38 108.38(14) . . ?
C55 C39 C38 114.35(15) . . ?
C52 C39 C38 109.02(14) . . ?
C24 C29 C28 119.73(18) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C21 C1 C2 110.07(19) . . ?
C21 C1 C14 110.54(18) . . ?
C2 C1 C14 107.70(16) . . ?
C21 C1 C15 106.65(16) . . ?
C2 C1 C15 110.36(16) . . ?
C14 C1 C15 111.53(17) . . ?
C16 C15 C1 115.60(17) . . ?
C16 C15 H15A 108.4 . . ?
C1 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C8 C9 C10 111.31(16) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C35 C34 C33 114.61(15) . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C20 C7 C8 110.64(16) . . ?
C20 C7 C23 107.21(17) . . ?
C8 C7 C23 107.53(17) . . ?
C20 C7 C6 114.32(15) . . ?
C8 C7 C6 108.27(15) . . ?
C23 C7 C6 108.65(15) . . ?
C9 C8 C7 114.09(16) . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C39 C55 H55A 109.5 . . ?
C39 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C39 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O17 C16 C15 105.64(16) . . ?
O17 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
O17 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C4 C5 C6 109.26(16) . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C41 C42 C43 112.76(15) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
O19 C18 O17 124.98(19) . . ?
O19 C18 C24 123.51(18) . . ?
O17 C18 C24 111.51(17) . . ?
C44 C45 C46 113.36(15) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C53 C33 C34 109.68(17) . . ?
C53 C33 C46 110.44(16) . . ?
C34 C33 C46 107.63(15) . . ?
C53 C33 C47 106.82(15) . . ?
C34 C33 C47 111.27(15) . . ?
C46 C33 C47 111.01(15) . . ?
C39 C52 H52A 109.5 . . ?
C39 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C39 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1 C14 C13 111.93(16) . . ?
C1 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C1 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C33 C53 H53A 109.5 . . ?
C33 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C33 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C24 C25 120.14(18) . . ?
C29 C24 C18 121.96(17) . . ?
C25 C24 C18 117.89(18) . . ?
C27 C28 C29 118.6(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C3 C2 C1 115.32(16) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C59 C60 C61 117.69(19) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 H60 121.2 . . ?
C48 C47 C33 116.08(16) . . ?
C48 C47 H47A 108.3 . . ?
C33 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C33 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C9 C10 C11 112.81(15) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C56 C57 C58 119.75(18) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C12 C13 C14 113.13(15) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C59 C58 C57 118.6(2) . . ?
C59 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C40 C41 C42 110.86(15) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C38 C37 C36 109.46(15) . . ?
C38 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C27 C26 C25 117.76(19) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C60 C59 C58 123.2(2) . . ?
C60 C59 N62 119.20(19) . . ?
C58 C59 N62 117.6(2) . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C36 C37 114.19(15) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C3 C4 C5 114.05(16) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
O49 C48 C47 105.57(16) . . ?
O49 C48 H48A 110.6 . . ?
C47 C48 H48A 110.6 . . ?
O49 C48 H48B 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.8 . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O17 C18 1.326(3) . ?
O17 C16 1.466(2) . ?
O49 C50 1.326(3) . ?
O49 C48 1.463(2) . ?
O51 C50 1.196(3) . ?
O32 N30 1.226(3) . ?
O64 N62 1.219(3) . ?
O31 N30 1.221(3) . ?
O63 N62 1.222(3) . ?
O19 C18 1.201(3) . ?
N62 C59 1.478(3) . ?
N30 C27 1.473(3) . ?
C44 C35 1.332(2) . ?
C44 C45 1.512(2) . ?
C44 C43 1.538(2) . ?
C43 C54 1.544(3) . ?
C43 C42 1.545(2) . ?
C43 C38 1.557(2) . ?
C38 C37 1.527(2) . ?
C38 C39 1.558(2) . ?
C38 H38 1.0000 . ?
C11 C10 1.539(2) . ?
C11 C12 1.541(2) . ?
C11 C22 1.541(3) . ?
C11 C6 1.557(2) . ?
C27 C26 1.372(3) . ?
C27 C28 1.379(3) . ?
C56 C57 1.385(3) . ?
C56 C61 1.392(3) . ?
C56 C50 1.502(3) . ?
C3 C12 1.334(3) . ?
C3 C4 1.501(3) . ?
C3 C2 1.510(2) . ?
C35 C36 1.505(2) . ?
C35 C34 1.512(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C61 C60 1.385(3) . ?
C61 H61 0.9500 . ?
C46 C45 1.530(2) . ?
C46 C33 1.532(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C12 C13 1.511(3) . ?
C40 C41 1.522(3) . ?
C40 C39 1.536(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C6 C5 1.525(3) . ?
C6 C7 1.557(2) . ?
C6 H6 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C39 C55 1.538(3) . ?
C39 C52 1.538(3) . ?
C29 C24 1.386(3) . ?
C29 C28 1.389(3) . ?
C29 H29 0.9500 . ?
C1 C21 1.525(3) . ?
C1 C2 1.530(3) . ?
C1 C14 1.532(3) . ?
C1 C15 1.549(2) . ?
C15 C16 1.506(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 C8 1.520(3) . ?
C9 C10 1.534(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C34 C33 1.531(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C7 C20 1.532(3) . ?
C7 C8 1.533(3) . ?
C7 C23 1.536(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C5 C4 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C42 C41 1.531(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C18 C24 1.500(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C33 C53 1.529(3) . ?
C33 C47 1.542(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C14 C13 1.534(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C24 C25 1.388(3) . ?
C28 H28 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C60 C59 1.372(3) . ?
C60 H60 0.9500 . ?
C47 C48 1.508(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C57 C58 1.389(3) . ?
C57 H57 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C58 C59 1.375(3) . ?
C58 H58 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C37 C36 1.528(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C26 C25 1.389(3) . ?
C26 H26 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C25 H25 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 C44 C43 C54 -98.9(2) . . . . ?
C45 C44 C43 C54 79.46(19) . . . . ?
C35 C44 C43 C42 142.83(18) . . . . ?
C45 C44 C43 C42 -38.8(2) . . . . ?
C35 C44 C43 C38 24.8(2) . . . . ?
C45 C44 C43 C38 -156.82(16) . . . . ?
C44 C43 C38 C37 -55.67(18) . . . . ?
C54 C43 C38 C37 63.05(19) . . . . ?
C42 C43 C38 C37 -175.30(15) . . . . ?
C44 C43 C38 C39 171.39(14) . . . . ?
C54 C43 C38 C39 -69.89(19) . . . . ?
C42 C43 C38 C39 51.75(19) . . . . ?
O31 N30 C27 C26 17.7(3) . . . . ?
O32 N30 C27 C26 -161.8(2) . . . . ?
O31 N30 C27 C28 -162.9(2) . . . . ?
O32 N30 C27 C28 17.6(3) . . . . ?
C45 C44 C35 C36 -179.44(19) . . . . ?
C43 C44 C35 C36 -1.1(3) . . . . ?
C45 C44 C35 C34 0.3(3) . . . . ?
C43 C44 C35 C34 178.59(17) . . . . ?
C57 C56 C61 C60 0.8(3) . . . . ?
C50 C56 C61 C60 -178.59(18) . . . . ?
C4 C3 C12 C13 -178.8(2) . . . . ?
C2 C3 C12 C13 0.8(3) . . . . ?
C4 C3 C12 C11 -0.6(3) . . . . ?
C2 C3 C12 C11 179.01(18) . . . . ?
C10 C11 C12 C3 141.5(2) . . . . ?
C22 C11 C12 C3 -100.5(2) . . . . ?
C6 C11 C12 C3 23.5(2) . . . . ?
C10 C11 C12 C13 -40.2(2) . . . . ?
C22 C11 C12 C13 77.8(2) . . . . ?
C6 C11 C12 C13 -158.21(17) . . . . ?
C10 C11 C6 C5 -174.72(15) . . . . ?
C12 C11 C6 C5 -55.06(19) . . . . ?
C22 C11 C6 C5 64.0(2) . . . . ?
C10 C11 C6 C7 52.4(2) . . . . ?
C12 C11 C6 C7 172.06(15) . . . . ?
C22 C11 C6 C7 -68.9(2) . . . . ?
C48 O49 C50 O51 0.0(3) . . . . ?
C48 O49 C50 C56 -179.13(15) . . . . ?
C57 C56 C50 O51 -174.0(2) . . . . ?
C61 C56 C50 O51 5.4(3) . . . . ?
C57 C56 C50 O49 5.2(3) . . . . ?
C61 C56 C50 O49 -175.45(18) . . . . ?
C41 C40 C39 C55 -74.6(2) . . . . ?
C41 C40 C39 C52 169.00(15) . . . . ?
C41 C40 C39 C38 51.4(2) . . . . ?
C37 C38 C39 C40 178.89(16) . . . . ?
C43 C38 C39 C40 -50.35(19) . . . . ?
C37 C38 C39 C55 -57.5(2) . . . . ?
C43 C38 C39 C55 73.2(2) . . . . ?
C37 C38 C39 C52 62.4(2) . . . . ?
C43 C38 C39 C52 -166.89(16) . . . . ?
C21 C1 C15 C16 -174.0(2) . . . . ?
C2 C1 C15 C16 66.5(2) . . . . ?
C14 C1 C15 C16 -53.2(2) . . . . ?
C44 C35 C34 C33 15.6(3) . . . . ?
C36 C35 C34 C33 -164.67(18) . . . . ?
C5 C6 C7 C20 -57.9(2) . . . . ?
C11 C6 C7 C20 72.7(2) . . . . ?
C5 C6 C7 C8 178.31(17) . . . . ?
C11 C6 C7 C8 -51.1(2) . . . . ?
C5 C6 C7 C23 61.8(2) . . . . ?
C11 C6 C7 C23 -167.58(17) . . . . ?
C10 C9 C8 C7 -56.0(2) . . . . ?
C20 C7 C8 C9 -74.7(2) . . . . ?
C23 C7 C8 C9 168.55(17) . . . . ?
C6 C7 C8 C9 51.3(2) . . . . ?
C18 O17 C16 C15 168.99(17) . . . . ?
C1 C15 C16 O17 -175.88(16) . . . . ?
C7 C6 C5 C4 -161.03(17) . . . . ?
C11 C6 C5 C4 65.0(2) . . . . ?
C44 C43 C42 C41 -171.69(15) . . . . ?
C54 C43 C42 C41 71.45(19) . . . . ?
C38 C43 C42 C41 -53.68(19) . . . . ?
C16 O17 C18 O19 0.6(3) . . . . ?
C16 O17 C18 C24 -179.79(15) . . . . ?
C35 C44 C45 C46 15.2(3) . . . . ?
C43 C44 C45 C46 -163.26(16) . . . . ?
C33 C46 C45 C44 -46.4(2) . . . . ?
C35 C34 C33 C53 75.8(2) . . . . ?
C35 C34 C33 C46 -44.4(2) . . . . ?
C35 C34 C33 C47 -166.19(16) . . . . ?
C45 C46 C33 C53 -59.4(2) . . . . ?
C45 C46 C33 C34 60.3(2) . . . . ?
C45 C46 C33 C47 -177.71(16) . . . . ?
C21 C1 C14 C13 -60.5(2) . . . . ?
C2 C1 C14 C13 59.8(2) . . . . ?
C15 C1 C14 C13 -178.92(16) . . . . ?
C28 C29 C24 C25 0.7(3) . . . . ?
C28 C29 C24 C18 -178.74(18) . . . . ?
O19 C18 C24 C29 174.2(2) . . . . ?
O17 C18 C24 C29 -5.4(3) . . . . ?
O19 C18 C24 C25 -5.2(3) . . . . ?
O17 C18 C24 C25 175.13(18) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
N30 C27 C28 C29 -179.03(17) . . . . ?
C24 C29 C28 C27 -0.7(3) . . . . ?
C12 C3 C2 C1 13.2(3) . . . . ?
C4 C3 C2 C1 -167.2(2) . . . . ?
C21 C1 C2 C3 78.4(2) . . . . ?
C14 C1 C2 C3 -42.2(2) . . . . ?
C15 C1 C2 C3 -164.19(17) . . . . ?
C56 C61 C60 C59 -0.1(3) . . . . ?
C53 C33 C47 C48 -174.66(18) . . . . ?
C34 C33 C47 C48 65.7(2) . . . . ?
C46 C33 C47 C48 -54.2(2) . . . . ?
C8 C9 C10 C11 56.9(2) . . . . ?
C12 C11 C10 C9 -171.49(16) . . . . ?
C22 C11 C10 C9 71.6(2) . . . . ?
C6 C11 C10 C9 -53.4(2) . . . . ?
C61 C56 C57 C58 -1.1(3) . . . . ?
C50 C56 C57 C58 178.33(18) . . . . ?
C3 C12 C13 C14 16.5(3) . . . . ?
C11 C12 C13 C14 -161.74(16) . . . . ?
C1 C14 C13 C12 -47.9(2) . . . . ?
C56 C57 C58 C59 0.5(3) . . . . ?
C39 C40 C41 C42 -56.7(2) . . . . ?
C43 C42 C41 C40 57.7(2) . . . . ?
C43 C38 C37 C36 64.2(2) . . . . ?
C39 C38 C37 C36 -161.71(15) . . . . ?
C28 C27 C26 C25 0.0(3) . . . . ?
N30 C27 C26 C25 179.32(18) . . . . ?
C61 C60 C59 C58 -0.5(3) . . . . ?
C61 C60 C59 N62 179.50(17) . . . . ?
C57 C58 C59 C60 0.2(3) . . . . ?
C57 C58 C59 N62 -179.73(17) . . . . ?
O64 N62 C59 C60 -19.6(3) . . . . ?
O63 N62 C59 C60 160.3(2) . . . . ?
O64 N62 C59 C58 160.4(2) . . . . ?
O63 N62 C59 C58 -19.7(3) . . . . ?
C44 C35 C36 C37 8.0(3) . . . . ?
C34 C35 C36 C37 -171.75(17) . . . . ?
C38 C37 C36 C35 -38.9(2) . . . . ?
C12 C3 C4 C5 8.9(3) . . . . ?
C2 C3 C4 C5 -170.73(19) . . . . ?
C6 C5 C4 C3 -40.4(3) . . . . ?
C29 C24 C25 C26 -0.4(3) . . . . ?
C18 C24 C25 C26 179.06(18) . . . . ?
C27 C26 C25 C24 0.1(3) . . . . ?
C50 O49 C48 C47 -171.83(17) . . . . ?
C33 C47 C48 O49 -177.96(15) . . . . ?
