#------------------------------------------------------------------------------
#$Date: 2025-12-06 23:10:43 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304078 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576177.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_1576177
loop_
_publ_author_name
'Mao, Xiaofeng'
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Regioselective C(sp³)-H borylation via a diarylboryl
 anion surrogate in sp²-sp³ diboranes(5).
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22314
_journal_page_last               22321
_journal_paper_doi               10.1039/d5sc07180a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C35 H34 B2 K, 0.5(C4 H10 O)'
_chemical_formula_sum            'C37 H39 B2 K O0.5'
_chemical_formula_weight         552.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                92.7200(10)
_cell_angle_beta                 109.5620(10)
_cell_angle_gamma                93.8790(10)
_cell_formula_units_Z            4
_cell_length_a                   12.8532(5)
_cell_length_b                   14.2497(5)
_cell_length_c                   18.1037(7)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.97
_cell_measurement_theta_min      2.71
_cell_volume                     3108.5(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72686
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.060
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           2.95
_diffrn_source_power             0.20608700000000002
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8882.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00092(19)
_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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12714
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+1.5606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11212
_reflns_number_total             12714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07180a2.cif
_cod_data_source_block           '[2c]K'
_cod_depositor_comments
'Adding full bibliography for 1576174--1576180.cif.'
_cod_original_formula_sum        'C37 H39 B2 K O0.50'
_cod_database_code               1576177
_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_max   0.916
_shelx_estimated_absorpt_t_min   0.776
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C73A-C72A = C76A-C75A
 1.52 with sigma of 0.02
 O74A-C75A = O74A-C73A
 1.42 with sigma of 0.02
 C73A-C75A
 2.36 with sigma of 0.04
 O74A-C76A
 2.45 with sigma of 0.04
 O74A-C72A
 2.45 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O74 \\sim C72 \\sim C73 \\sim C75 \\sim C76 \\sim O74A \\sim C72A \\sim C73A
\\sim C75A \\sim C76A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C39 \\sim C40: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C73) = Uanis(C73A)
Uanis(C75) = Uanis(C75A)
Uanis(O74) = Uanis(O74A)
Uanis(C76) = Uanis(C76A)
Uanis(C72) = Uanis(C72A)
4. Others
 Sof(O74A)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C73A)=Sof(H73C)=
 Sof(H73D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76D)=Sof(H76E)=
 Sof(H76F)=1-FVAR(1)
 Sof(O74)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C75(H75A,H75B), C73A(H73C,H73D), C75A(H75C,H75D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C36(H36), C38(H38), C39(H39), C40(H40),
 C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54),
  C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C63(H63),
 C68(H68), C69(H69), C70(H70), C71(H71)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C64(H64A,H64B,H64C), C67(H67A,
 H67B,H67C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C72A(H72D,H72E,H72F),
 C76A(H76D,H76E,H76F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.37156(3) 0.41445(2) 0.21978(2) 0.02349(9) Uani 1 1 d . . . . .
K2 K 0.80667(3) 0.95696(2) 0.20134(2) 0.02488(10) Uani 1 1 d . . . . .
C1 C 0.93557(15) 0.86599(13) 0.41594(11) 0.0329(4) Uani 1 1 d . . . . .
H1 H 1.000401 0.905477 0.444991 0.040 Uiso 1 1 calc R U . . .
C2 C 0.93397(15) 0.76860(13) 0.41814(11) 0.0317(4) Uani 1 1 d . . . . .
H2 H 0.998478 0.740885 0.448238 0.038 Uiso 1 1 calc R U . . .
C3 C 0.83831(14) 0.71182(12) 0.37647(10) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.838933 0.645379 0.378677 0.031 Uiso 1 1 calc R U . . .
C4 C 0.74077(13) 0.74873(11) 0.33122(9) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.63912(13) 0.68382(10) 0.29486(9) 0.0197(3) Uani 1 1 d . . . . .
H5 H 0.653504 0.618511 0.311149 0.024 Uiso 1 1 calc R U . . .
C7 C 0.52172(13) 0.57429(11) 0.15976(9) 0.0225(3) Uani 1 1 d . . . . .
C8 C 0.10650(13) 0.37509(11) 0.14659(10) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.134385 0.381882 0.202406 0.028 Uiso 1 1 calc R U . . .
C9 C 0.03288(13) 0.29648(11) 0.10810(9) 0.0214(3) Uani 1 1 d . . . . .
C10 C -0.00792(12) 0.22234(11) 0.14901(9) 0.0198(3) Uani 1 1 d . . . . .
H10 H -0.067766 0.178925 0.110239 0.024 Uiso 1 1 calc R U . . .
C11 C -0.01097(12) 0.34251(11) 0.27822(9) 0.0201(3) Uani 1 1 d . . . . .
C12 C -0.06609(13) 0.42159(11) 0.24635(10) 0.0239(3) Uani 1 1 d . . . . .
C13 C -0.04865(15) 0.50637(12) 0.29302(11) 0.0298(4) Uani 1 1 d . . . . .
H13 H -0.085149 0.559282 0.270618 0.036 Uiso 1 1 calc R U . . .
C14 C 0.02005(15) 0.51525(12) 0.37062(12) 0.0324(4) Uani 1 1 d . . . . .
H14 H 0.030150 0.573324 0.401227 0.039 Uiso 1 1 calc R U . . .
C15 C 0.84100(15) 0.90446(12) 0.37063(10) 0.0293(4) Uani 1 1 d . . . . .
H15 H 0.841222 0.970987 0.368836 0.035 Uiso 1 1 calc R U . . .
C16 C 0.74539(14) 0.84723(11) 0.32758(9) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.682504 0.875186 0.295329 0.028 Uiso 1 1 calc R U . . .
C17 C 0.40288(16) 0.46312(15) 0.05359(11) 0.0368(4) Uani 1 1 d . . . . .
H17 H 0.339321 0.450824 0.007609 0.044 Uiso 1 1 calc R U . . .
C18 C 0.46706(17) 0.39036(14) 0.08169(12) 0.0392(5) Uani 1 1 d . . . . .
H18 H 0.448374 0.329255 0.055076 0.047 Uiso 1 1 calc R U . . .
C19 C 0.55905(16) 0.40741(13) 0.14915(12) 0.0347(4) Uani 1 1 d . . . . .
H19 H 0.604232 0.358165 0.169584 0.042 Uiso 1 1 calc R U . . .
C20 C 0.58455(14) 0.49827(12) 0.18681(10) 0.0264(3) Uani 1 1 d . . . . .
H20 H 0.647773 0.509074 0.233172 0.032 Uiso 1 1 calc R U . . .
C21 C 0.42806(14) 0.55485(13) 0.09051(10) 0.0286(4) Uani 1 1 d . . . . .
C22 C 0.35555(15) 0.63032(15) 0.05295(10) 0.0353(4) Uani 1 1 d . . . . .
H22A H 0.346626 0.673115 0.093987 0.053 Uiso 1 1 calc R U . . .
H22B H 0.282753 0.601018 0.019496 0.053 Uiso 1 1 calc R U . . .
H22C H 0.390100 0.665941 0.020943 0.053 Uiso 1 1 calc R U . . .
C23 C 0.45140(15) 0.48804(12) 0.40093(10) 0.0271(3) Uani 1 1 d . . . . .
H23 H 0.493416 0.446144 0.436077 0.033 Uiso 1 1 calc R U . . .
C24 C 0.50445(14) 0.55876(11) 0.37212(9) 0.0231(3) Uani 1 1 d . . . . .
H24 H 0.583118 0.563916 0.388751 0.028 Uiso 1 1 calc R U . . .
C25 C 0.44734(13) 0.62275(11) 0.31972(9) 0.0208(3) Uani 1 1 d . . . . .
C26 C 0.32971(13) 0.61191(11) 0.29625(10) 0.0239(3) Uani 1 1 d . . . . .
C27 C 0.25778(14) 0.67668(13) 0.24199(11) 0.0306(4) Uani 1 1 d . . . . .
H27A H 0.280920 0.682796 0.195941 0.046 Uiso 1 1 calc R U . . .
H27B H 0.265336 0.738887 0.269691 0.046 Uiso 1 1 calc R U . . .
H27C H 0.180237 0.650519 0.224993 0.046 Uiso 1 1 calc R U . . .
C28 C 0.27707(14) 0.54070(12) 0.32549(10) 0.0283(4) Uani 1 1 d . . . . .
H28 H 0.198411 0.534157 0.309077 0.034 Uiso 1 1 calc R U . . .
C29 C 0.33659(15) 0.47966(12) 0.37763(10) 0.0292(4) Uani 1 1 d . . . . .
H29 H 0.299164 0.432500 0.397257 0.035 Uiso 1 1 calc R U . . .
C30 C 0.44200(14) 0.22655(12) 0.28146(11) 0.0278(4) Uani 1 1 d . . . . .
H30 H 0.520323 0.236817 0.296174 0.033 Uiso 1 1 calc R U . . .
C31 C 0.38923(13) 0.24800(11) 0.33468(10) 0.0255(3) Uani 1 1 d . . . . .
H31 H 0.431251 0.274002 0.386232 0.031 Uiso 1 1 calc R U . . .
C32 C 0.27434(13) 0.23136(11) 0.31246(9) 0.0223(3) Uani 1 1 d . . . . .
H32 H 0.239661 0.247818 0.349486 0.027 Uiso 1 1 calc R U . . .
C33 C 0.20805(12) 0.19163(10) 0.23829(9) 0.0198(3) Uani 1 1 d . . . . .
C34 C 0.26341(13) 0.17084(11) 0.18418(10) 0.0229(3) Uani 1 1 d . . . . .
C35 C 0.20265(15) 0.12430(13) 0.10339(10) 0.0296(4) Uani 1 1 d . . . . .
H35A H 0.189532 0.056366 0.106880 0.044 Uiso 1 1 calc R U . . .
H35B H 0.247325 0.135084 0.069580 0.044 Uiso 1 1 calc R U . . .
H35C H 0.131491 0.151129 0.081068 0.044 Uiso 1 1 calc R U . . .
C36 C 0.37817(14) 0.18971(11) 0.20608(10) 0.0262(3) Uani 1 1 d . . . . .
H36 H 0.413459 0.177094 0.168651 0.031 Uiso 1 1 calc R U . . .
C37 C -0.15275(13) 0.18574(10) 0.22754(9) 0.0207(3) Uani 1 1 d . . . . .
C38 C 0.65413(15) 1.12996(13) 0.14880(12) 0.0348(4) Uani 1 1 d . . . . .
H38 H 0.597244 1.121683 0.098818 0.042 Uiso 1 1 calc R U . . .
C39 C 0.63375(15) 1.10134(13) 0.21426(13) 0.0358(4) Uani 1 1 d . U . . .
H39 H 0.563152 1.071872 0.209812 0.043 Uiso 1 1 calc R U . . .
C40 C 0.71633(16) 1.11562(12) 0.28647(12) 0.0334(4) Uani 1 1 d . U . . .
H40 H 0.701336 1.096947 0.331849 0.040 Uiso 1 1 calc R U . . .
C41 C -0.17610(14) 0.15777(11) 0.29484(10) 0.0255(3) Uani 1 1 d . . . . .
C42 C -0.09440(16) 0.17218(13) 0.37598(11) 0.0330(4) Uani 1 1 d . . . . .
H42A H -0.125571 0.142167 0.412456 0.049 Uiso 1 1 calc R U . . .
H42B H -0.077562 0.239890 0.391223 0.049 Uiso 1 1 calc R U . . .
H42C H -0.026239 0.143980 0.377716 0.049 Uiso 1 1 calc R U . . .
C43 C -0.24245(14) 0.17078(12) 0.15592(10) 0.0272(3) Uani 1 1 d . . . . .
H43 H -0.230645 0.190150 0.109648 0.033 Uiso 1 1 calc R U . . .
C44 C 0.04722(12) 0.04889(11) 0.20475(9) 0.0207(3) Uani 1 1 d . . . . .
C45 C 0.08259(13) -0.00827(11) 0.26886(10) 0.0231(3) Uani 1 1 d . . . . .
C46 C 0.14807(14) 0.03214(12) 0.35123(10) 0.0276(3) Uani 1 1 d . . . . .
H46A H 0.226568 0.042658 0.356815 0.041 Uiso 1 1 calc R U . . .
H46B H 0.139619 -0.012183 0.389022 0.041 Uiso 1 1 calc R U . . .
H46C H 0.120558 0.092194 0.361346 0.041 Uiso 1 1 calc R U . . .
C47 C 0.06079(14) -0.10656(12) 0.25657(11) 0.0301(4) Uani 1 1 d . . . . .
H47 H 0.082024 -0.143796 0.300490 0.036 Uiso 1 1 calc R U . . .
C48 C 0.00909(15) -0.15091(12) 0.18206(12) 0.0330(4) Uani 1 1 d . . . . .
H48 H -0.003148 -0.217729 0.174791 0.040 Uiso 1 1 calc R U . . .
C49 C 0.97548(14) 0.90389(13) 0.11824(11) 0.0301(4) Uani 1 1 d . . . . .
H49 H 0.940735 0.874772 0.066657 0.036 Uiso 1 1 calc R U . . .
C50 C -0.00705(13) 0.00155(12) 0.13026(10) 0.0249(3) Uani 1 1 d . . . . .
H50 H -0.032910 0.038025 0.086179 0.030 Uiso 1 1 calc R U . . .
C51 C 0.07395(14) 0.43861(13) 0.40325(11) 0.0293(4) Uani 1 1 d . . . . .
H51 H 0.120842 0.443313 0.456719 0.035 Uiso 1 1 calc R U . . .
C52 C 0.05892(13) 0.35447(11) 0.35708(10) 0.0235(3) Uani 1 1 d . . . . .
H52 H 0.097720 0.302813 0.379974 0.028 Uiso 1 1 calc R U . . .
C53 C -0.14595(15) 0.41690(13) 0.16318(10) 0.0302(4) Uani 1 1 d . . . . .
H53A H -0.107593 0.399524 0.126669 0.045 Uiso 1 1 calc R U . . .
H53B H -0.174421 0.478642 0.151849 0.045 Uiso 1 1 calc R U . . .
H53C H -0.207763 0.369493 0.156933 0.045 Uiso 1 1 calc R U . . .
C54 C 0.13926(14) 0.44335(12) 0.10399(11) 0.0281(4) Uani 1 1 d . . . . .
H54 H 0.187324 0.496835 0.131257 0.034 Uiso 1 1 calc R U . . .
C55 C 0.10280(15) 0.43427(13) 0.02272(11) 0.0310(4) Uani 1 1 d . . . . .
H55 H 0.127024 0.480181 -0.005745 0.037 Uiso 1 1 calc R U . . .
C56 C 0.03046(15) 0.35728(13) -0.01658(10) 0.0304(4) Uani 1 1 d . . . . .
H56 H 0.004541 0.350297 -0.072400 0.036 Uiso 1 1 calc R U . . .
C57 C -0.00425(14) 0.29025(12) 0.02552(10) 0.0257(3) Uani 1 1 d . . . . .
H57 H -0.054783 0.238462 -0.002472 0.031 Uiso 1 1 calc R U . . .
C58 C 0.58997(13) 0.75622(11) 0.14817(9) 0.0211(3) Uani 1 1 d . . . . .
C59 C 0.52691(14) 0.83230(12) 0.12202(10) 0.0262(3) Uani 1 1 d . . . . .
H59 H 0.468086 0.842714 0.141293 0.031 Uiso 1 1 calc R U . . .
C60 C 0.54614(15) 0.89328(12) 0.06928(10) 0.0282(4) Uani 1 1 d . . . . .
H60 H 0.502116 0.944638 0.054068 0.034 Uiso 1 1 calc R U . . .
C61 C 0.67817(13) 0.74470(11) 0.11905(9) 0.0208(3) Uani 1 1 d . . . . .
C62 C 0.69499(14) 0.80437(12) 0.06404(9) 0.0248(3) Uani 1 1 d . . . . .
H62 H 0.752311 0.793895 0.043221 0.030 Uiso 1 1 calc R U . . .
C63 C 0.62998(14) 0.87845(12) 0.03917(10) 0.0272(3) Uani 1 1 d . . . . .
H63 H 0.642861 0.918416 0.002006 0.033 Uiso 1 1 calc R U . . .
C64 C 0.75473(14) 0.66834(12) 0.14538(10) 0.0257(3) Uani 1 1 d . . . . .
H64A H 0.792172 0.677068 0.202423 0.039 Uiso 1 1 calc R U . . .
H64B H 0.810098 0.671511 0.119059 0.039 Uiso 1 1 calc R U . . .
H64C H 0.711830 0.606643 0.131829 0.039 Uiso 1 1 calc R U . . .
C65 C 0.50258(13) 0.81209(11) 0.32798(9) 0.0227(3) Uani 1 1 d . . . . .
C66 C 0.56090(14) 0.84691(12) 0.40686(10) 0.0263(3) Uani 1 1 d . . . . .
C67 C 0.63275(16) 0.78662(13) 0.46649(10) 0.0313(4) Uani 1 1 d . . . . .
H67A H 0.592870 0.724611 0.463221 0.047 Uiso 1 1 calc R U . . .
H67B H 0.650497 0.817244 0.519393 0.047 Uiso 1 1 calc R U . . .
H67C H 0.701471 0.778903 0.455512 0.047 Uiso 1 1 calc R U . . .
C68 C 0.55257(17) 0.93966(13) 0.43145(12) 0.0362(4) Uani 1 1 d . . . . .
H68 H 0.593531 0.962761 0.484021 0.043 Uiso 1 1 calc R U . . .
C69 C 0.48638(19) 0.99858(13) 0.38136(13) 0.0419(5) Uani 1 1 d . . . . .
H69 H 0.484120 1.062071 0.398875 0.050 Uiso 1 1 calc R U . . .
C70 C 0.42339(18) 0.96482(13) 0.30558(12) 0.0367(4) Uani 1 1 d . . . . .
H70 H 0.374484 1.003585 0.271377 0.044 Uiso 1 1 calc R U . . .
C71 C 0.43282(15) 0.87306(12) 0.28025(10) 0.0273(3) Uani 1 1 d . . . . .
H71 H 0.389766 0.850606 0.227912 0.033 Uiso 1 1 calc R U . . .
B1 B -0.03632(14) 0.24104(12) 0.22872(10) 0.0195(3) Uani 1 1 d . . . . .
B2 B 0.07622(14) 0.16266(12) 0.21330(10) 0.0191(3) Uani 1 1 d . . . . .
B3 B 0.51790(15) 0.70797(12) 0.29589(10) 0.0202(3) Uani 1 1 d . . . . .
B4 B 0.56177(14) 0.67994(12) 0.20353(10) 0.0203(3) Uani 1 1 d . . . . .
O74 O 0.34049(15) 0.71954(12) 0.55952(10) 0.0372(4) Uani 0.810(2) 1 d . U P A 1
C72 C 0.2610(2) 0.6115(2) 0.62466(19) 0.0411(6) Uani 0.810(2) 1 d . U P A 1
H72A H 0.251382 0.663902 0.658131 0.062 Uiso 0.810(2) 1 calc R U P A 1
H72B H 0.333037 0.587215 0.649976 0.062 Uiso 0.810(2) 1 calc R U P A 1
H72C H 0.201770 0.561095 0.616895 0.062 Uiso 0.810(2) 1 calc R U P A 1
C73 C 0.2563(2) 0.6459(2) 0.54573(18) 0.0428(7) Uani 0.810(2) 1 d . U P A 1
H73A H 0.267694 0.593837 0.511843 0.051 Uiso 0.810(2) 1 calc R U P A 1
H73B H 0.183011 0.668847 0.518903 0.051 Uiso 0.810(2) 1 calc R U P A 1
C75 C 0.3511(3) 0.7519(2) 0.49048(19) 0.0422(7) Uani 0.810(2) 1 d . U P A 1
H75A H 0.348435 0.695756 0.455276 0.051 Uiso 0.810(2) 1 calc R U P A 1
H75B H 0.426040 0.785032 0.504407 0.051 Uiso 0.810(2) 1 calc R U P A 1
C76 C 0.2730(2) 0.8135(2) 0.44533(18) 0.0521(7) Uani 0.810(2) 1 d . U P A 1
H76A H 0.302000 0.842498 0.407377 0.078 Uiso 0.810(2) 1 calc R U P A 1
H76B H 0.261737 0.862878 0.480758 0.078 Uiso 0.810(2) 1 calc R U P A 1
H76C H 0.202106 0.776882 0.417217 0.078 Uiso 0.810(2) 1 calc R U P A 1
O74A O 0.2614(7) 0.7121(5) 0.5352(4) 0.0372(4) Uani 0.190(2) 1 d D U P A 2
C72A C 0.2186(11) 0.5935(10) 0.6106(9) 0.0411(6) Uani 0.190(2) 1 d D U P A 2
H72D H 0.140291 0.587972 0.577359 0.062 Uiso 0.190(2) 1 calc R U P A 2
H72E H 0.230495 0.640018 0.654936 0.062 Uiso 0.190(2) 1 calc R U P A 2
H72F H 0.239064 0.532160 0.630496 0.062 Uiso 0.190(2) 1 calc R U P A 2
C73A C 0.2882(12) 0.6244(10) 0.5636(9) 0.0428(7) Uani 0.190(2) 1 d D U P A 2
H73C H 0.367467 0.628433 0.596803 0.051 Uiso 0.190(2) 1 calc R U P A 2
H73D H 0.276500 0.577277 0.518945 0.051 Uiso 0.190(2) 1 calc R U P A 2
C75A C 0.2716(10) 0.7396(8) 0.4690(6) 0.0422(7) Uani 0.190(2) 1 d D U P A 2
H75C H 0.242526 0.801742 0.456567 0.051 Uiso 0.190(2) 1 calc R U P A 2
H75D H 0.233771 0.692794 0.424156 0.051 Uiso 0.190(2) 1 calc R U P A 2
C76A C 0.3830(12) 0.7447(15) 0.4878(11) 0.0521(7) Uani 0.190(2) 1 d D U P A 2
H76D H 0.401475 0.730204 0.440385 0.078 Uiso 0.190(2) 1 calc R U P A 2
H76E H 0.413533 0.699030 0.526428 0.078 Uiso 0.190(2) 1 calc R U P A 2
H76F H 0.414860 0.808429 0.510122 0.078 Uiso 0.190(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C8 K1 C26 86.67(4) . . ?
C18 K1 C8 107.88(5) . . ?
C18 K1 C20 44.68(4) . . ?
C18 K1 C23 139.82(5) . . ?
C18 K1 C26 126.10(5) . . ?
C18 K1 C31 118.60(5) . . ?
C18 K1 C36 79.27(5) . . ?
C19 K1 C8 133.42(5) . . ?
C19 K1 C18 25.62(5) . . ?
C19 K1 C20 25.84(4) . . ?
C19 K1 C23 114.70(5) . . ?
C19 K1 C26 119.92(4) . . ?
C19 K1 C28 143.41(5) . . ?
C19 K1 C29 139.74(5) . . ?
C19 K1 C31 108.92(5) . . ?
C19 K1 C36 81.84(5) . . ?
C20 K1 C8 144.14(4) . . ?
C20 K1 C23 96.43(4) . . ?
C20 K1 C26 94.44(4) . . ?
C20 K1 C31 120.15(5) . . ?
C20 K1 C36 105.38(4) . . ?
C23 K1 C8 111.75(4) . . ?
C23 K1 C26 51.74(4) . . ?
C23 K1 C31 66.82(4) . . ?
C23 K1 C36 109.19(4) . . ?
C28 K1 C8 74.10(4) . . ?
C28 K1 C18 150.62(5) . . ?
C28 K1 C20 117.59(4) . . ?
C28 K1 C23 44.36(5) . . ?
C28 K1 C26 25.34(4) . . ?
C28 K1 C31 90.27(5) . . ?
C28 K1 C36 129.74(4) . . ?
C29 K1 C8 86.51(5) . . ?
C29 K1 C18 163.57(5) . . ?
C29 K1 C20 118.90(4) . . ?
C29 K1 C23 25.28(5) . . ?
C29 K1 C26 44.85(4) . . ?
C29 K1 C28 25.43(5) . . ?
C29 K1 C31 67.33(5) . . ?
C29 K1 C36 110.28(4) . . ?
C30 K1 C8 102.51(4) . . ?
C30 K1 C18 93.12(5) . . ?
C30 K1 C19 85.13(5) . . ?
C30 K1 C20 101.72(5) . . ?
C30 K1 C23 84.73(5) . . ?
C30 K1 C26 135.10(5) . . ?
C30 K1 C28 115.41(5) . . ?
C30 K1 C29 91.36(5) . . ?
C30 K1 C31 25.53(5) . . ?
C30 K1 C36 25.56(5) . . ?
C30 K1 C54 124.15(5) . . ?
C31 K1 C8 92.00(4) . . ?
C31 K1 C26 112.14(4) . . ?
C31 K1 C36 43.79(4) . . ?
C36 K1 C8 86.40(4) . . ?
C36 K1 C26 154.58(4) . . ?
C54 K1 C8 25.52(4) . . ?
C54 K1 C18 91.72(5) . . ?
C54 K1 C19 116.23(5) . . ?
C54 K1 C20 119.52(5) . . ?
C54 K1 C23 122.43(5) . . ?
C54 K1 C26 80.16(5) . . ?
C54 K1 C28 78.39(5) . . ?
C54 K1 C29 98.81(5) . . ?
C54 K1 C31 117.36(4) . . ?
C54 K1 C36 102.85(5) . . ?
C15 K2 C16 26.03(4) . . ?
C15 K2 C38 113.89(5) . . ?
C15 K2 C39 90.13(5) . . ?
C15 K2 C40 71.62(5) . . ?
C15 K2 C41 76.94(4) . 1_665 ?
C15 K2 C43 119.39(5) . 1_665 ?
C15 K2 C48 95.79(5) . 1_665 ?
C15 K2 C49 120.46(5) . . ?
C15 K2 C50 126.10(5) . 1_665 ?
C15 K2 C62 118.48(4) . . ?
C15 K2 C63 131.44(4) . . ?
C16 K2 C38 111.28(5) . . ?
C16 K2 C39 87.11(5) . . ?
C16 K2 C40 77.92(5) . . ?
C16 K2 C41 92.94(4) . 1_665 ?
C16 K2 C43 127.79(5) . 1_665 ?
C16 K2 C48 102.66(5) . 1_665 ?
C16 K2 C49 126.94(5) . . ?
C16 K2 C50 144.24(5) . 1_665 ?
C16 K2 C63 105.44(4) . . ?
C38 K2 C43 24.55(4) . 1_665 ?
C39 K2 C38 24.65(5) . . ?
C39 K2 C41 44.97(5) . 1_665 ?
C39 K2 C43 43.35(5) . 1_665 ?
C39 K2 C48 168.18(5) . 1_665 ?
C40 K2 C38 43.47(5) . . ?
C40 K2 C39 25.00(5) . . ?
C40 K2 C41 25.82(5) . 1_665 ?
C40 K2 C43 50.34(5) . 1_665 ?
C40 K2 C48 150.50(5) . 1_665 ?
C41 K2 C38 51.47(5) 1_665 . ?
C41 K2 C43 43.49(4) 1_665 1_665 ?
C41 K2 C48 126.69(5) 1_665 1_665 ?
C48 K2 C38 146.01(5) 1_665 . ?
C48 K2 C43 125.17(5) 1_665 1_665 ?
C49 K2 C38 121.53(5) . . ?
C49 K2 C39 145.94(5) . . ?
C49 K2 C40 147.88(5) . . ?
C49 K2 C41 123.04(4) . 1_665 ?
C49 K2 C43 103.94(5) . 1_665 ?
C49 K2 C48 25.20(5) . 1_665 ?
C49 K2 C63 83.10(5) . . ?
C50 K2 C38 102.15(5) 1_665 . ?
C50 K2 C39 124.16(5) 1_665 . ?
C50 K2 C40 122.31(5) 1_665 . ?
C50 K2 C41 98.27(4) 1_665 1_665 ?
C50 K2 C43 80.81(5) 1_665 1_665 ?
C50 K2 C48 44.51(5) 1_665 1_665 ?
C50 K2 C49 25.66(4) 1_665 . ?
C50 K2 C63 94.07(4) 1_665 . ?
C62 K2 C16 95.49(4) . . ?
C62 K2 C38 102.23(5) . . ?
C62 K2 C39 110.49(5) . . ?
C62 K2 C40 133.92(5) . . ?
C62 K2 C41 153.57(5) . 1_665 ?
C62 K2 C43 114.15(4) . 1_665 ?
C62 K2 C48 75.57(5) . 1_665 ?
C62 K2 C49 69.87(4) . . ?
C62 K2 C50 89.35(4) . 1_665 ?
C62 K2 C63 25.65(5) . . ?
C63 K2 C38 76.59(5) . . ?
C63 K2 C39 87.15(5) . . ?
C63 K2 C40 111.94(5) . . ?
C63 K2 C41 128.02(5) . 1_665 ?
C63 K2 C43 90.03(4) . 1_665 ?
C63 K2 C48 96.49(5) . 1_665 ?
C2 C1 H1 120.6 . . ?
C15 C1 H1 120.6 . . ?
C15 C1 C2 118.79(16) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.05(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.47(16) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 118.93(14) . . ?
C3 C4 C16 116.52(15) . . ?
C16 C4 C5 124.44(14) . . ?
C4 C5 H5 110.0 . . ?
C4 C5 B3 123.08(13) . . ?
C4 C5 B4 124.45(13) . . ?
B3 C5 H5 110.0 . . ?
B4 C5 H5 110.0 . . ?
B4 C5 B3 74.81(11) . . ?
C20 C7 K1 70.61(9) . . ?
C20 C7 C21 116.29(15) . . ?
C20 C7 B4 120.53(14) . . ?
C21 C7 K1 79.32(9) . . ?
C21 C7 B4 123.04(15) . . ?
B4 C7 K1 122.80(9) . . ?
K1 C8 H8 66.2 . . ?
C9 C8 K1 134.70(11) . . ?
C9 C8 H8 119.5 . . ?
C54 C8 K1 72.22(9) . . ?
C54 C8 H8 119.5 . . ?
C54 C8 C9 121.00(15) . . ?
C8 C9 C10 124.24(14) . . ?
C57 C9 C8 116.57(14) . . ?
C57 C9 C10 119.19(14) . . ?
C9 C10 H10 110.3 . . ?
C9 C10 B1 124.80(13) . . ?
C9 C10 B2 121.78(13) . . ?
B1 C10 H10 110.3 . . ?
B1 C10 B2 74.93(11) . . ?
B2 C10 H10 110.3 . . ?
C12 C11 B1 121.43(14) . . ?
C52 C11 C12 116.56(14) . . ?
C52 C11 B1 121.78(14) . . ?
C11 C12 C53 121.66(15) . . ?
C13 C12 C11 119.89(15) . . ?
C13 C12 C53 118.44(15) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.91(16) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C51 119.21(16) . . ?
C51 C14 H14 120.4 . . ?
K2 C15 H15 70.6 . . ?
C1 C15 K2 122.27(12) . . ?
C1 C15 H15 119.4 . . ?
C1 C15 C16 121.15(16) . . ?
C16 C15 K2 78.03(10) . . ?
C16 C15 H15 119.4 . . ?
K2 C16 H16 70.1 . . ?
C4 C16 K2 125.37(11) . . ?
C4 C16 H16 119.5 . . ?
C15 C16 K2 75.94(9) . . ?
C15 C16 C4 120.93(16) . . ?
C15 C16 H16 119.5 . . ?
K1 C17 H17 116.6 . . ?
C18 C17 K1 72.81(11) . . ?
C18 C17 H17 118.8 . . ?
C18 C17 C21 122.38(18) . . ?
C21 C17 K1 82.19(10) . . ?
C21 C17 H17 118.8 . . ?
K1 C18 H18 112.9 . . ?
C17 C18 K1 82.47(11) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.18(17) . . ?
C19 C18 K1 74.81(11) . . ?
C19 C18 H18 120.4 . . ?
K1 C19 H19 110.4 . . ?
C18 C19 K1 79.57(11) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.01(19) . . ?
C20 C19 K1 80.02(10) . . ?
C20 C19 H19 120.5 . . ?
K1 C20 H20 112.8 . . ?
C7 C20 K1 84.64(9) . . ?
C7 C20 H20 118.3 . . ?
C19 C20 K1 74.14(9) . . ?
C19 C20 C7 123.50(17) . . ?
C19 C20 H20 118.3 . . ?
C7 C21 K1 76.31(9) . . ?
C7 C21 C22 122.16(16) . . ?
C17 C21 K1 73.45(10) . . ?
C17 C21 C7 119.64(18) . . ?
C17 C21 C22 118.17(16) . . ?
C22 C21 K1 122.86(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
K1 C23 H23 114.7 . . ?
C24 C23 K1 80.01(9) . . ?
C24 C23 H23 120.4 . . ?
C29 C23 K1 75.55(10) . . ?
C29 C23 H23 120.4 . . ?
C29 C23 C24 119.21(16) . . ?
K1 C24 H24 117.2 . . ?
C23 C24 K1 75.01(9) . . ?
C23 C24 H24 118.3 . . ?
C23 C24 C25 123.31(16) . . ?
C25 C24 K1 79.87(9) . . ?
C25 C24 H24 118.3 . . ?
C24 C25 K1 75.41(9) . . ?
C24 C25 C26 116.26(14) . . ?
C24 C25 B3 119.06(14) . . ?
C26 C25 K1 74.49(9) . . ?
C26 C25 B3 124.48(14) . . ?
B3 C25 K1 123.78(9) . . ?
C25 C26 K1 80.44(9) . . ?
C25 C26 C27 122.19(14) . . ?
C27 C26 K1 117.75(11) . . ?
C28 C26 K1 73.85(9) . . ?
C28 C26 C25 120.07(15) . . ?
C28 C26 C27 117.72(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
K1 C28 H28 113.0 . . ?
C26 C28 K1 80.82(10) . . ?
C26 C28 H28 119.1 . . ?
C29 C28 K1 77.27(10) . . ?
C29 C28 C26 121.80(16) . . ?
C29 C28 H28 119.1 . . ?
K1 C29 H29 113.8 . . ?
C23 C29 K1 79.18(10) . . ?
C23 C29 H29 120.3 . . ?
C28 C29 K1 77.31(10) . . ?
C28 C29 C23 119.34(15) . . ?
C28 C29 H29 120.3 . . ?
K1 C30 H30 101.2 . . ?
C31 C30 K1 84.11(10) . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C36 118.76(15) . . ?
C36 C30 K1 84.52(10) . . ?
C36 C30 H30 120.6 . . ?
K1 C31 H31 107.0 . . ?
C30 C31 K1 70.36(9) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.89(16) . . ?
C32 C31 K1 92.49(10) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 118.5 . . ?
C31 C32 C33 122.95(15) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 116.41(14) . . ?
C32 C33 B2 124.13(14) . . ?
C34 C33 B2 119.34(14) . . ?
C33 C34 C35 121.92(14) . . ?
C36 C34 C33 120.43(15) . . ?
C36 C34 C35 117.59(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
K1 C36 H36 105.9 . . ?
C30 C36 K1 69.92(9) . . ?
C30 C36 C34 121.50(16) . . ?
C30 C36 H36 119.2 . . ?
C34 C36 K1 94.37(10) . . ?
C34 C36 H36 119.2 . . ?
C41 C37 K2 75.65(9) . 1_445 ?
C41 C37 B1 125.12(14) . . ?
C43 C37 K2 76.99(9) . 1_445 ?
C43 C37 C41 115.33(15) . . ?
C43 C37 B1 119.30(14) . . ?
B1 C37 K2 120.96(9) . 1_445 ?
K2 C38 H38 116.8 . . ?
C39 C38 K2 75.74(11) . . ?
C39 C38 H38 120.2 . . ?
C39 C38 C43 119.60(18) . 1_665 ?
C43 C38 K2 78.07(10) 1_665 . ?
C43 C38 H38 120.2 1_665 . ?
K2 C39 H39 113.8 . . ?
C38 C39 K2 79.62(11) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.49(17) . . ?
C40 C39 K2 76.92(10) . . ?
C40 C39 H39 120.3 . . ?
K2 C40 H40 114.5 . . ?
C39 C40 K2 78.08(11) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.58(17) . 1_665 ?
C41 C40 K2 78.61(10) 1_665 . ?
C41 C40 H40 119.2 1_665 . ?
C37 C41 K2 79.03(9) . 1_445 ?
C37 C41 C40 119.69(16) . 1_445 ?
C37 C41 C42 123.41(15) . . ?
C40 C41 K2 75.57(10) 1_445 1_445 ?
C40 C41 C42 116.88(15) 1_445 . ?
C42 C41 K2 117.17(11) . 1_445 ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
K2 C43 H43 117.3 1_445 . ?
C37 C43 K2 77.89(9) . 1_445 ?
C37 C43 H43 117.9 . . ?
C38 C43 K2 77.38(10) 1_445 1_445 ?
C38 C43 C37 124.28(17) 1_445 . ?
C38 C43 H43 117.9 1_445 . ?
C45 C44 K2 80.76(9) . 1_445 ?
C45 C44 B2 122.95(14) . . ?
C50 C44 K2 71.88(9) . 1_445 ?
C50 C44 C45 116.51(14) . . ?
C50 C44 B2 120.32(14) . . ?
B2 C44 K2 121.05(9) . 1_445 ?
C44 C45 K2 74.47(9) . 1_445 ?
C44 C45 C46 122.41(14) . . ?
C46 C45 K2 123.04(10) . 1_445 ?
C47 C45 K2 75.77(9) . 1_445 ?
C47 C45 C44 120.07(15) . . ?
C47 C45 C46 117.47(15) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
K2 C47 H47 116.6 1_445 . ?
C45 C47 K2 79.79(10) . 1_445 ?
C45 C47 H47 119.1 . . ?
C48 C47 K2 75.00(10) . 1_445 ?
C48 C47 C45 121.79(17) . . ?
C48 C47 H47 119.1 . . ?
K2 C48 H48 115.6 1_445 . ?
C47 C48 K2 80.40(11) . 1_445 ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 118.94(16) . 1_445 ?
C49 C48 K2 74.17(10) 1_445 1_445 ?
C49 C48 H48 120.5 1_445 . ?
K2 C49 H49 113.3 . . ?
C48 C49 K2 80.62(11) 1_665 . ?
C48 C49 H49 120.2 1_665 . ?
C48 C49 C50 119.62(16) 1_665 1_665 ?
C50 C49 K2 76.43(10) 1_665 . ?
C50 C49 H49 120.2 1_665 . ?
K2 C50 H50 110.6 1_445 . ?
C44 C50 K2 82.72(9) . 1_445 ?
C44 C50 H50 118.5 . . ?
C49 C50 K2 77.91(10) 1_445 1_445 ?
C49 C50 C44 122.99(16) 1_445 . ?
C49 C50 H50 118.5 1_445 . ?
C14 C51 H51 120.3 . . ?
C14 C51 C52 119.44(16) . . ?
C52 C51 H51 120.3 . . ?
C11 C52 H52 118.5 . . ?
C51 C52 C11 122.98(16) . . ?
C51 C52 H52 118.5 . . ?
C12 C53 H53A 109.5 . . ?
C12 C53 H53B 109.5 . . ?
C12 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
K1 C54 H54 60.7 . . ?
C8 C54 K1 82.26(10) . . ?
C8 C54 H54 119.5 . . ?
C55 C54 K1 128.06(12) . . ?
C55 C54 C8 121.01(16) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.08(16) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.10(16) . . ?
C57 C56 H56 120.0 . . ?
C9 C57 H57 118.9 . . ?
C56 C57 C9 122.23(16) . . ?
C56 C57 H57 118.9 . . ?
C59 C58 C61 116.27(14) . . ?
C59 C58 B4 123.58(14) . . ?
C61 C58 B4 120.02(14) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 C58 123.33(16) . . ?
C60 C59 H59 118.3 . . ?
K2 C60 H60 114.1 . . ?
C59 C60 K2 89.24(10) . . ?
C59 C60 H60 120.3 . . ?
C63 C60 K2 66.54(10) . . ?
C63 C60 C59 119.42(16) . . ?
C63 C60 H60 120.3 . . ?
C58 C61 K2 92.28(9) . . ?
C58 C61 C64 121.30(14) . . ?
C62 C61 K2 67.15(9) . . ?
C62 C61 C58 120.18(15) . . ?
C62 C61 C64 118.52(14) . . ?
C64 C61 K2 110.60(9) . . ?
K2 C62 H62 103.2 . . ?
C61 C62 K2 88.29(9) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 K2 78.89(10) . . ?
C63 C62 C61 121.64(15) . . ?
C63 C62 H62 119.2 . . ?
K2 C63 H63 104.7 . . ?
C60 C63 K2 89.67(10) . . ?
C60 C63 C62 119.08(15) . . ?
C60 C63 H63 120.5 . . ?
C62 C63 K2 75.47(9) . . ?
C62 C63 H63 120.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 B3 121.08(14) . . ?
C71 C65 C66 116.34(15) . . ?
C71 C65 B3 122.58(15) . . ?
C65 C66 C67 122.13(15) . . ?
C68 C66 C65 119.87(16) . . ?
C68 C66 C67 118.00(16) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68 119.2 . . ?
C69 C68 C66 121.69(18) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.70(17) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 120.6 . . ?
C69 C70 C71 118.86(18) . . ?
C71 C70 H70 120.6 . . ?
C65 C71 H71 118.3 . . ?
C70 C71 C65 123.36(17) . . ?
C70 C71 H71 118.3 . . ?
C10 B1 C11 123.15(13) . . ?
C10 B1 C37 114.26(13) . . ?
C10 B1 B2 52.58(9) . . ?
C11 B1 C37 112.10(13) . . ?
C11 B1 B2 125.45(12) . . ?
C37 B1 B2 116.86(12) . . ?
C10 B2 C44 116.54(13) . . ?
C10 B2 B1 52.49(9) . . ?
C33 B2 C10 118.39(13) . . ?
C33 B2 C44 112.14(12) . . ?
C33 B2 B1 127.04(12) . . ?
C44 B2 B1 117.02(12) . . ?
C5 B3 C25 115.10(13) . . ?
C5 B3 B4 52.39(9) . . ?
C25 B3 B4 116.00(12) . . ?
C65 B3 C5 119.26(13) . . ?
C65 B3 C25 114.49(13) . . ?
C65 B3 B4 125.09(12) . . ?
C5 B4 C7 115.43(13) . . ?
C5 B4 C58 118.89(13) . . ?
C5 B4 B3 52.80(9) . . ?
C7 B4 B3 115.95(12) . . ?
C58 B4 C7 113.72(13) . . ?
C58 B4 B3 126.11(12) . . ?
C75 O74 C73 113.2(2) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
O74 C73 C72 107.7(2) . . ?
O74 C73 H73A 110.2 . . ?
O74 C73 H73B 110.2 . . ?
C72 C73 H73A 110.2 . . ?
C72 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
O74 C75 H75A 107.4 . . ?
O74 C75 H75B 107.4 . . ?
O74 C75 C76 119.7(2) . . ?
H75A C75 H75B 106.9 . . ?
C76 C75 H75A 107.4 . . ?
C76 C75 H75B 107.4 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75A O74A C73A 123.7(10) . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C73A C72A H72D 109.5 . . ?
C73A C72A H72E 109.5 . . ?
C73A C72A H72F 109.5 . . ?
O74A C73A C72A 110.6(11) . . ?
O74A C73A H73C 109.5 . . ?
O74A C73A H73D 109.5 . . ?
C72A C73A H73C 109.5 . . ?
C72A C73A H73D 109.5 . . ?
H73C C73A H73D 108.1 . . ?
O74A C75A H75C 111.7 . . ?
O74A C75A H75D 111.7 . . ?
O74A C75A C76A 100.5(11) . . ?
H75C C75A H75D 109.4 . . ?
C76A C75A H75C 111.7 . . ?
C76A C75A H75D 111.7 . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 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
K1 C8 3.2133(16) . ?
K1 C18 3.1471(18) . ?
K1 C19 3.0881(18) . ?
K1 C20 3.1618(16) . ?
K1 C23 3.1910(17) . ?
K1 C26 3.2337(16) . ?
K1 C28 3.1464(17) . ?
K1 C29 3.1459(17) . ?
K1 C30 3.0282(16) . ?
K1 C31 3.1983(16) . ?
K1 C36 3.2094(17) . ?
K1 C54 3.0880(17) . ?
K2 C15 3.0829(17) . ?
K2 C16 3.1090(16) . ?
K2 C38 3.2332(18) . ?
K2 C39 3.1857(18) . ?
K2 C40 3.1714(18) . ?
K2 C41 3.2103(16) 1_665 ?
K2 C43 3.2416(17) 1_665 ?
K2 C48 3.2174(18) 1_665 ?
K2 C49 3.1373(18) . ?
K2 C50 3.1190(16) 1_665 ?
K2 C62 3.1052(16) . ?
K2 C63 3.1477(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(3) . ?
C1 C15 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(2) . ?
C4 C5 1.483(2) . ?
C4 C16 1.406(2) . ?
C5 H5 1.0000 . ?
C5 B3 1.624(2) . ?
C5 B4 1.615(2) . ?
C7 C20 1.403(2) . ?
C7 C21 1.417(2) . ?
C7 B4 1.633(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(2) . ?
C8 C54 1.397(2) . ?
C9 C10 1.483(2) . ?
C9 C57 1.405(2) . ?
C10 H10 1.0000 . ?
C10 B1 1.618(2) . ?
C10 B2 1.620(2) . ?
C11 C12 1.414(2) . ?
C11 C52 1.404(2) . ?
C11 B1 1.618(2) . ?
C12 C13 1.401(2) . ?
C12 C53 1.507(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C51 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(3) . ?
C17 C21 1.405(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C23 C29 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.406(2) . ?
C25 C26 1.422(2) . ?
C25 B3 1.627(2) . ?
C26 C27 1.505(2) . ?
C26 C28 1.402(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C30 C36 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(2) . ?
C33 C34 1.422(2) . ?
C33 B2 1.619(2) . ?
C34 C35 1.504(2) . ?
C34 C36 1.396(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 C41 1.417(2) . ?
C37 C43 1.413(2) . ?
C37 B1 1.637(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(3) . ?
C38 C43 1.377(2) 1_665 ?
C39 H39 0.9500 . ?
C39 C40 1.376(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.426(3) 1_665 ?
C41 C42 1.487(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 C45 1.416(2) . ?
C44 C50 1.407(2) . ?
C44 B2 1.627(2) . ?
C45 C46 1.509(2) . ?
C45 C47 1.402(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) 1_445 ?
C49 H49 0.9500 . ?
C49 C50 1.390(2) 1_665 ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.393(2) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.402(2) . ?
C58 C61 1.417(2) . ?
C58 B4 1.616(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(2) . ?
C60 H60 0.9500 . ?
C60 C63 1.384(3) . ?
C61 C62 1.400(2) . ?
C61 C64 1.503(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(2) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.419(2) . ?
C65 C71 1.401(2) . ?
C65 B3 1.616(2) . ?
C66 C67 1.511(2) . ?
C66 C68 1.397(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C69 1.380(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.392(2) . ?
C71 H71 0.9500 . ?
B1 B2 1.969(2) . ?
B3 B4 1.968(2) . ?
O74 C73 1.405(3) . ?
O74 C75 1.397(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.516(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.444(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O74A C73A 1.396(13) . ?
O74A C75A 1.324(11) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C72A C73A 1.487(15) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.353(14) . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 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
K1 C7 C20 C19 66.97(15) . . . . ?
K1 C7 C21 C17 -61.58(14) . . . . ?
K1 C7 C21 C22 120.44(15) . . . . ?
K1 C7 B4 C5 59.95(16) . . . . ?
K1 C7 B4 C58 -157.56(10) . . . . ?
K1 C7 B4 B3 0.82(17) . . . . ?
K1 C8 C9 C10 86.20(19) . . . . ?
K1 C8 C9 C57 -94.70(17) . . . . ?
K1 C8 C54 C55 130.11(17) . . . . ?
K1 C17 C18 C19 -67.88(16) . . . . ?
K1 C17 C21 C7 63.06(14) . . . . ?
K1 C17 C21 C22 -118.88(14) . . . . ?
K1 C18 C19 C20 -72.33(15) . . . . ?
K1 C19 C20 C7 -72.28(15) . . . . ?
K1 C23 C24 C25 66.80(15) . . . . ?
K1 C23 C29 C28 -68.64(15) . . . . ?
K1 C24 C25 C26 64.12(12) . . . . ?
K1 C24 C25 B3 -120.84(13) . . . . ?
K1 C25 C26 C27 -116.87(15) . . . . ?
K1 C25 C26 C28 64.94(14) . . . . ?
K1 C25 B3 C5 -60.35(16) . . . . ?
K1 C25 B3 C65 155.90(10) . . . . ?
K1 C25 B3 B4 -1.77(17) . . . . ?
K1 C26 C28 C29 68.72(15) . . . . ?
K1 C28 C29 C23 69.67(15) . . . . ?
K1 C30 C31 C32 81.27(14) . . . . ?
K1 C30 C36 C34 -82.60(15) . . . . ?
K1 C31 C32 C33 70.04(15) . . . . ?
K1 C54 C55 C56 107.38(17) . . . . ?
K2 C15 C16 C4 123.07(15) . . . . ?
K2 C37 C41 C40 -66.25(14) 1_445 . . 1_445 ?
K2 C37 C41 C42 115.43(16) 1_445 . . . ?
K2 C37 C43 C38 65.38(16) 1_445 . . 1_445 ?
K2 C37 B1 C10 58.93(15) 1_445 . . . ?
K2 C37 B1 C11 -154.94(10) 1_445 . . . ?
K2 C37 B1 B2 0.18(16) 1_445 . . . ?
K2 C38 C39 C40 68.41(16) . . . . ?
K2 C39 C40 C41 68.49(15) . . . 1_665 ?
K2 C44 C45 C46 -119.59(15) 1_445 . . . ?
K2 C44 C45 C47 62.90(14) 1_445 . . . ?
K2 C44 C50 C49 -70.45(15) 1_445 . . 1_445 ?
K2 C44 B2 C10 -55.29(16) 1_445 . . . ?
K2 C44 B2 C33 163.74(9) 1_445 . . . ?
K2 C44 B2 B1 4.09(16) 1_445 . . . ?
K2 C45 C47 C48 65.10(16) 1_445 . . . ?
K2 C47 C48 C49 65.81(15) 1_445 . . 1_445 ?
K2 C60 C63 C62 73.12(14) . . . . ?
K2 C61 C62 C63 -75.83(15) . . . . ?
K2 C62 C63 C60 -81.32(15) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C15 C16 K2 -120.63(17) . . . . ?
C1 C15 C16 C4 2.4(3) . . . . ?
C2 C1 C15 K2 -95.59(18) . . . . ?
C2 C1 C15 C16 -0.1(3) . . . . ?
C2 C3 C4 C5 -174.07(16) . . . . ?
C2 C3 C4 C16 2.3(2) . . . . ?
C3 C4 C5 B3 135.83(16) . . . . ?
C3 C4 C5 B4 -130.29(16) . . . . ?
C3 C4 C16 K2 91.09(16) . . . . ?
C3 C4 C16 C15 -3.4(2) . . . . ?
C4 C5 B3 C25 -134.00(15) . . . . ?
C4 C5 B3 C65 7.9(2) . . . . ?
C4 C5 B3 B4 121.51(16) . . . . ?
C4 C5 B4 C7 135.71(15) . . . . ?
C4 C5 B4 C58 -4.7(2) . . . . ?
C4 C5 B4 B3 -119.97(17) . . . . ?
C5 C4 C16 K2 -92.80(17) . . . . ?
C5 C4 C16 C15 172.71(15) . . . . ?
C8 C9 C10 B1 36.4(2) . . . . ?
C8 C9 C10 B2 -56.9(2) . . . . ?
C8 C9 C57 C56 0.8(2) . . . . ?
C8 C54 C55 C56 1.7(3) . . . . ?
C9 C8 C54 K1 -132.00(15) . . . . ?
C9 C8 C54 C55 -1.9(3) . . . . ?
C9 C10 B1 C11 -6.6(2) . . . . ?
C9 C10 B1 C37 135.30(15) . . . . ?
C9 C10 B1 B2 -118.50(17) . . . . ?
C9 C10 B2 C33 5.3(2) . . . . ?
C9 C10 B2 C44 -133.21(15) . . . . ?
C9 C10 B2 B1 121.91(16) . . . . ?
C10 C9 C57 C56 179.91(15) . . . . ?
C11 C12 C13 C14 -1.1(2) . . . . ?
C12 C11 C52 C51 0.7(2) . . . . ?
C12 C11 B1 C10 65.3(2) . . . . ?
C12 C11 B1 C37 -77.37(18) . . . . ?
C12 C11 B1 B2 130.07(15) . . . . ?
C12 C13 C14 C51 0.5(3) . . . . ?
C13 C14 C51 C52 0.7(3) . . . . ?
C14 C51 C52 C11 -1.3(3) . . . . ?
C15 C1 C2 C3 -1.0(3) . . . . ?
C16 C4 C5 B3 -40.2(2) . . . . ?
C16 C4 C5 B4 53.7(2) . . . . ?
C17 C18 C19 K1 72.11(16) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C17 C21 K1 -63.88(16) . . . . ?
C18 C17 C21 C7 -0.8(3) . . . . ?
C18 C17 C21 C22 177.24(17) . . . . ?
C18 C19 C20 K1 72.08(15) . . . . ?
C18 C19 C20 C7 -0.2(3) . . . . ?
C20 C7 C21 K1 61.96(12) . . . . ?
C20 C7 C21 C17 0.4(2) . . . . ?
C20 C7 C21 C22 -177.60(15) . . . . ?
C20 C7 B4 C5 -25.5(2) . . . . ?
C20 C7 B4 C58 116.94(16) . . . . ?
C20 C7 B4 B3 -84.67(17) . . . . ?
C21 C7 C20 K1 -66.85(13) . . . . ?
C21 C7 C20 C19 0.1(2) . . . . ?
C21 C7 B4 C5 158.93(14) . . . . ?
C21 C7 B4 C58 -58.6(2) . . . . ?
C21 C7 B4 B3 99.80(17) . . . . ?
C21 C17 C18 K1 68.61(16) . . . . ?
C21 C17 C18 C19 0.7(3) . . . . ?
C23 C24 C25 K1 -64.41(15) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C23 C24 C25 B3 174.75(15) . . . . ?
C24 C23 C29 K1 69.55(14) . . . . ?
C24 C23 C29 C28 0.9(2) . . . . ?
C24 C25 C26 K1 -64.63(13) . . . . ?
C24 C25 C26 C27 178.50(15) . . . . ?
C24 C25 C26 C28 0.3(2) . . . . ?
C24 C25 B3 C5 31.1(2) . . . . ?
C24 C25 B3 C65 -112.67(16) . . . . ?
C24 C25 B3 B4 89.66(17) . . . . ?
C25 C26 C28 K1 -68.44(14) . . . . ?
C25 C26 C28 C29 0.3(2) . . . . ?
C26 C25 B3 C5 -154.31(14) . . . . ?
C26 C25 B3 C65 61.9(2) . . . . ?
C26 C25 B3 B4 -95.73(17) . . . . ?
C26 C28 C29 K1 -70.57(15) . . . . ?
C26 C28 C29 C23 -0.9(3) . . . . ?
C27 C26 C28 K1 113.29(14) . . . . ?
C27 C26 C28 C29 -177.99(16) . . . . ?
C29 C23 C24 K1 -67.12(14) . . . . ?
C29 C23 C24 C25 -0.3(2) . . . . ?
C30 C31 C32 C33 1.3(2) . . . . ?
C31 C30 C36 K1 80.20(14) . . . . ?
C31 C30 C36 C34 -2.4(2) . . . . ?
C31 C32 C33 C34 -1.8(2) . . . . ?
C31 C32 C33 B2 174.18(14) . . . . ?
C32 C33 C34 C35 177.48(14) . . . . ?
C32 C33 C34 C36 0.2(2) . . . . ?
C32 C33 B2 C10 111.85(17) . . . . ?
C32 C33 B2 C44 -107.96(16) . . . . ?
C32 C33 B2 B1 49.2(2) . . . . ?
C33 C34 C36 K1 -67.22(14) . . . . ?
C33 C34 C36 C30 1.9(2) . . . . ?
C34 C33 B2 C10 -72.25(18) . . . . ?
C34 C33 B2 C44 67.94(18) . . . . ?
C34 C33 B2 B1 -134.91(15) . . . . ?
C35 C34 C36 K1 115.42(13) . . . . ?
C35 C34 C36 C30 -175.49(15) . . . . ?
C36 C30 C31 K1 -80.43(14) . . . . ?
C36 C30 C31 C32 0.8(2) . . . . ?
C38 C39 C40 K2 -69.88(16) . . . . ?
C38 C39 C40 C41 -1.4(3) . . . 1_665 ?
C41 C37 C43 K2 -67.00(12) . . . 1_445 ?
C41 C37 C43 C38 -1.6(2) . . . 1_445 ?
C41 C37 B1 C10 152.87(15) . . . . ?
C41 C37 B1 C11 -61.0(2) . . . . ?
C41 C37 B1 B2 94.12(18) . . . . ?
C43 C37 C41 K2 67.78(13) . . . 1_445 ?
C43 C37 C41 C40 1.5(2) . . . 1_445 ?
C43 C37 C41 C42 -176.80(15) . . . . ?
C43 C37 B1 C10 -33.1(2) . . . . ?
C43 C37 B1 C11 113.02(16) . . . . ?
C43 C37 B1 B2 -91.86(17) . . . . ?
C43 C38 C39 K2 -67.06(16) 1_665 . . . ?
C43 C38 C39 C40 1.4(3) 1_665 . . . ?
C44 C45 C47 K2 -62.23(14) . . . 1_445 ?
C44 C45 C47 C48 2.9(3) . . . . ?
C45 C44 C50 K2 69.39(13) . . . 1_445 ?
C45 C44 C50 C49 -1.1(2) . . . 1_445 ?
C45 C44 B2 C10 -154.88(14) . . . . ?
C45 C44 B2 C33 64.14(19) . . . . ?
C45 C44 B2 B1 -95.51(17) . . . . ?
C45 C47 C48 K2 -67.54(16) . . . 1_445 ?
C45 C47 C48 C49 -1.7(3) . . . 1_445 ?
C46 C45 C47 K2 120.14(14) . . . 1_445 ?
C46 C45 C47 C48 -174.77(16) . . . . ?
C50 C44 C45 K2 -64.33(12) . . . 1_445 ?
C50 C44 C45 C46 176.08(15) . . . . ?
C50 C44 C45 C47 -1.4(2) . . . . ?
C50 C44 B2 C10 30.8(2) . . . . ?
C50 C44 B2 C33 -110.19(16) . . . . ?
C50 C44 B2 B1 90.17(17) . . . . ?
C52 C11 C12 C13 0.5(2) . . . . ?
C52 C11 C12 C53 -178.14(15) . . . . ?
C52 C11 B1 C10 -120.58(16) . . . . ?
C52 C11 B1 C37 96.78(17) . . . . ?
C52 C11 B1 B2 -55.8(2) . . . . ?
C53 C12 C13 C14 177.59(16) . . . . ?
C54 C8 C9 C10 -178.44(15) . . . . ?
C54 C8 C9 C57 0.7(2) . . . . ?
C54 C55 C56 C57 -0.2(3) . . . . ?
C55 C56 C57 C9 -1.0(3) . . . . ?
C57 C9 C10 B1 -142.63(15) . . . . ?
C57 C9 C10 B2 124.02(16) . . . . ?
C58 C59 C60 K2 -61.05(16) . . . . ?
C58 C59 C60 C63 1.3(3) . . . . ?
C58 C61 C62 K2 78.75(14) . . . . ?
C58 C61 C62 C63 2.9(2) . . . . ?
C59 C58 C61 K2 61.49(13) . . . . ?
C59 C58 C61 C62 -3.3(2) . . . . ?
C59 C58 C61 C64 177.36(14) . . . . ?
C59 C58 B4 C5 -106.56(18) . . . . ?
C59 C58 B4 C7 112.35(17) . . . . ?
C59 C58 B4 B3 -43.4(2) . . . . ?
C59 C60 C63 K2 -74.85(16) . . . . ?
C59 C60 C63 C62 -1.7(3) . . . . ?
C61 C58 C59 C60 1.2(2) . . . . ?
C61 C58 B4 C5 77.74(19) . . . . ?
C61 C58 B4 C7 -63.35(19) . . . . ?
C61 C58 B4 B3 140.86(15) . . . . ?
C61 C62 C63 K2 80.99(14) . . . . ?
C61 C62 C63 C60 -0.3(2) . . . . ?
C64 C61 C62 K2 -101.87(13) . . . . ?
C64 C61 C62 C63 -177.69(15) . . . . ?
C65 C66 C68 C69 1.7(3) . . . . ?
C66 C65 C71 C70 3.2(2) . . . . ?
C66 C65 B3 C5 -62.3(2) . . . . ?
C66 C65 B3 C25 79.84(19) . . . . ?
C66 C65 B3 B4 -124.82(16) . . . . ?
C66 C68 C69 C70 2.3(3) . . . . ?
C67 C66 C68 C69 -178.20(18) . . . . ?
C68 C69 C70 C71 -3.4(3) . . . . ?
C69 C70 C71 C65 0.6(3) . . . . ?
C71 C65 C66 C67 175.64(15) . . . . ?
C71 C65 C66 C68 -4.2(2) . . . . ?
C71 C65 B3 C5 117.08(17) . . . . ?
C71 C65 B3 C25 -100.78(17) . . . . ?
C71 C65 B3 B4 54.6(2) . . . . ?
B1 C10 B2 C33 -116.64(14) . . . . ?
B1 C10 B2 C44 104.88(14) . . . . ?
B1 C11 C12 C13 174.96(14) . . . . ?
B1 C11 C12 C53 -3.7(2) . . . . ?
B1 C11 C52 C51 -173.73(15) . . . . ?
B1 C37 C41 K2 -117.99(14) . . . 1_445 ?
B1 C37 C41 C40 175.76(14) . . . 1_445 ?
B1 C37 C41 C42 -2.6(2) . . . . ?
B1 C37 C43 K2 118.41(13) . . . 1_445 ?
B1 C37 C43 C38 -176.21(16) . . . 1_445 ?
B2 C10 B1 C11 111.87(15) . . . . ?
B2 C10 B1 C37 -106.20(14) . . . . ?
B2 C33 C34 C35 1.3(2) . . . . ?
B2 C33 C34 C36 -175.96(14) . . . . ?
B2 C44 C45 K2 121.15(14) . . . 1_445 ?
B2 C44 C45 C46 1.6(2) . . . . ?
B2 C44 C45 C47 -175.96(15) . . . . ?
B2 C44 C50 K2 -115.94(13) . . . 1_445 ?
B2 C44 C50 C49 173.62(15) . . . 1_445 ?
B3 C5 B4 C7 -104.32(14) . . . . ?
B3 C5 B4 C58 115.23(15) . . . . ?
B3 C25 C26 K1 120.62(14) . . . . ?
B3 C25 C26 C27 3.8(2) . . . . ?
B3 C25 C26 C28 -174.44(15) . . . . ?
B3 C65 C66 C67 -4.9(2) . . . . ?
B3 C65 C66 C68 175.19(15) . . . . ?
B3 C65 C71 C70 -176.24(16) . . . . ?
B4 C5 B3 C25 104.49(14) . . . . ?
B4 C5 B3 C65 -113.60(15) . . . . ?
B4 C7 C20 K1 117.33(13) . . . . ?
B4 C7 C20 C19 -175.70(15) . . . . ?
B4 C7 C21 K1 -122.34(14) . . . . ?
B4 C7 C21 C17 176.08(14) . . . . ?
B4 C7 C21 C22 -1.9(2) . . . . ?
B4 C58 C59 C60 -174.60(15) . . . . ?
B4 C58 C61 K2 -122.50(12) . . . . ?
B4 C58 C61 C62 172.74(14) . . . . ?
B4 C58 C61 C64 -6.6(2) . . . . ?
C73 O74 C75 C76 77.6(4) . . . . ?
C75 O74 C73 C72 174.7(2) . . . . ?
C73A O74A C75A C76A -66.3(16) . . . . ?
C75A O74A C73A C72A -150.6(12) . . . . ?
