#------------------------------------------------------------------------------
#$Date: 2023-02-23 09:57:30 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568523.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_1568523
loop_
_publ_author_name
'Hauser, Adrian'
'Münzfeld, Luca'
'Schlittenhardt, Sören'
'Köppe, Ralf'
'Uhlmann, Cedric'
'Rauska, Ulf-Christian'
'Ruben, Mario'
'Roesky, Peter W.'
_publ_section_title
;
 Molecular cyclo-P3 complexes of the rare-earth elements via a one-pot
 reaction and selective reduction
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2149
_journal_page_last               2158
_journal_paper_doi               10.1039/D2SC06730G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C102 H140 K N6 O2 P3 Y2, 2(C7 H8)'
_chemical_formula_sum            'C116 H156 K N4 O4 P3 Y2'
_chemical_formula_weight         1980.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.7260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.5819(6)
_cell_length_b                   24.1585(4)
_cell_length_c                   16.5122(3)
_cell_measurement_reflns_used    32053
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.25
_cell_measurement_theta_min      2.82
_cell_volume                     10940.5(4)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      180
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
 986 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34539
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         64.079
_diffrn_reflns_theta_min         2.821
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.5492
_exptl_absorpt_correction_T_min  0.1330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.100
_refine_diff_density_max         2.835
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0646
_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)+(0.1360P)²+10.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9421
_reflns_number_total             12995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06730g3.cif
_cod_data_source_block           ah174
_cod_database_code               1568523
_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   0.967
_shelx_estimated_absorpt_t_min   0.716
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16A-C17 \\sim C17B-C17 \\sim C17A-C17 \\sim C18B-C17 \\sim C18A-C17 \\sim
C16B-C17
 with sigma of 0.05
 C48A-C49 \\sim C48B-C49 \\sim C46B-C47B \\sim C46A-C47A
 with sigma of 0.05
 O2-C49 \\sim O2-C46B \\sim O2-C46A
 with sigma of 0.05
 C48B-C47B \\sim C48A-C47A
 with sigma of 0.05
 C42A-C40A \\sim C40A-C41A \\sim C40B-C41B \\sim C42B-C40B
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C18: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.001 within 2A
C46A \\sim C47A \\sim C48A \\sim C49 \\sim O2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2 \\sim C49 \\sim C48B \\sim C47B \\sim C46B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C56 \\sim C50 \\sim C55 \\sim C54 \\sim C53 \\sim C52 \\sim C51: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C33 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C40B \\sim C41B \\sim C42B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C42A \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Fixed Sof: C16A(0.7) H16A(0.7) H16B(0.7) H16C(0.7) C46A(0.5) H46A(0.5)
 H46B(0.5) C17A(0.7) H17A(0.7) H17B(0.7) H17C(0.7) C18A(0.7) H18A(0.7)
 H18B(0.7) H18C(0.7) C18B(0.3) H18D(0.3) H18E(0.3) H18F(0.3) C17B(0.3)
 H17D(0.3) H17E(0.3) H17F(0.3) C16B(0.3) H16D(0.3) H16E(0.3) H16F(0.3)
 C47A(0.5) H47A(0.5) H47B(0.5) C48B(0.5) H48A(0.5) H48B(0.5) H49C(0.5)
 H49D(0.5) H49A(0.5) H49B(0.5) C46B(0.5) H46C(0.5) H46D(0.5) C47B(0.5)
 H47C(0.5) H47D(0.5) C48A(0.5) H48C(0.5) H48D(0.5) C40B(0.5) H40B(0.5)
 C41B(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42B(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C42A(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C40A(0.5) H40A(0.5)
 C41A(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C43(H43), C40B(H40B), C40A(H40A)
5.b Secondary CH2 refined with riding coordinates:
 C46A(H46A,H46B), C47A(H47A,H47B), C48B(H48A,H48B), C49(H49C,H49D), C49(H49A,
 H49B), C46B(H46C,H46D), C47B(H47C,H47D), C48A(H48C,H48D)
5.c Me refined with riding coordinates:
 C56(H56A,H56B,H56C), C41B(H41A,H41B,H41C), C42B(H42A,H42B,H42C), C42A(H42D,
 H42E,H42F), C41A(H41D,H41E,H41F)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C26(H26), C9(H9), C5(H5), C24(H24), C11(H11), C25(H25), C36(H36),
 C38(H38), C37(H37), C55(H55), C54(H54), C53(H53), C52(H52), C51(H51)
5.e Fitted hexagon refined as free rotating group:
 C50(C55,C54,C53,C52,C51)
5.f Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C), C21(H21A,
 H21B,H21C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C45(H45A,H45B,H45C),
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C18B(H18D,
 H18E,H18F), C17B(H17D,H17E,H17F), C16B(H16D,H16E,H16F)
;
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '80.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '15.5 cm'
_stoe_detector_size_y            '16.2 cm'
_stoe_evaluation_integration_a   16.0
_stoe_evaluation_integration_b   0.4
_stoe_evaluation_integration_ems 0.014
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 94.1
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 128.2
_stoe_evaluation_lana_max_2theta_desired 128.2
_stoe_evaluation_lana_mean_redundancy 2.7
_stoe_evaluation_lana_number_refls_after_or 35163
_stoe_evaluation_lana_number_refls_outliers 4246
_stoe_evaluation_lana_number_refls_total 39409
_stoe_evaluation_lana_number_refls_unique 12997
_stoe_evaluation_lana_number_refls_written 35163
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          11.6   25.4   39.2   53.0   66.8   80.6   94.4  108.2  122.0
#----------------------------------------------------------------------------
<Resolution>    5.48   2.90   1.92   1.49   1.22   1.04   0.91   0.83   0.77
N(total)          81    561   2025   5928   7409   7089   7657   5559   3100
<Redundancy>     1.5    1.8    2.5    4.1    3.6    2.9    2.8    2.1    1.6
Complet. [%%]    71.1   89.8   97.7  100.0   99.9   97.1   99.4   94.8   77.9
<I/sigma>      249.4  124.8   67.8   34.4   19.7   10.9    6.2    4.4    3.3
R(int)         0.009  0.009  0.012  0.015  0.020  0.033  0.057  0.083  0.122
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     AH174
_stoe_measurement_max_exposure_per_frame '2.0 s'
_stoe_measurement_mean_exposure_per_frame '2.0 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '33 min'
_stoe_measurement_total_frame_number 986
_stoe_measurement_total_run_number 18
_stoe_measurement_tube_power     '250 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Y1 Y 0.57739(2) 0.74155(2) 0.73384(2) 0.03821(12) Uani 1 1 d . . . . .
K1 K 0.500000 0.59035(6) 0.750000 0.0636(4) Uani 1 2 d S T P . .
P1 P 0.47788(4) 0.71304(5) 0.67208(8) 0.0525(3) Uani 1 1 d . . . . .
P2 P 0.500000 0.79090(7) 0.750000 0.0639(4) Uani 1 2 d S T P . .
O1 O 0.64511(10) 0.74814(10) 0.70420(18) 0.0430(6) Uani 1 1 d . . . . .
N1 N 0.61900(10) 0.65726(12) 0.75652(19) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.56292(11) 0.80164(13) 0.6147(2) 0.0450(7) Uani 1 1 d . . . . .
O2 O 0.63241(13) 0.78692(15) 0.8692(2) 0.0687(8) Uani 1 1 d D U . . .
C1 C 0.67593(12) 0.70234(15) 0.7219(2) 0.0388(7) Uani 1 1 d . . . . .
C2 C 0.66078(12) 0.65483(15) 0.7490(2) 0.0393(7) Uani 1 1 d . . . . .
C22 C 0.60396(12) 0.60468(14) 0.7697(3) 0.0400(7) Uani 1 1 d . . . . .
C13 C 0.64187(13) 0.78449(14) 0.6351(2) 0.0410(7) Uani 1 1 d . . . . .
C8 C 0.67997(14) 0.79006(16) 0.6169(3) 0.0449(8) Uani 1 1 d . . . . .
C23 C 0.57730(14) 0.56899(15) 0.6909(3) 0.0450(8) Uani 1 1 d . . . . .
C27 C 0.61527(14) 0.58567(17) 0.8591(3) 0.0476(8) Uani 1 1 d . . . . .
C3 C 0.68999(13) 0.60755(17) 0.7639(3) 0.0470(8) Uani 1 1 d . . . . .
H3 H 0.681841 0.574421 0.784035 0.056 Uiso 1 1 calc R U . . .
C12 C 0.59750(14) 0.81151(16) 0.5879(3) 0.0463(8) Uani 1 1 d . . . . .
C6 C 0.71586(13) 0.70492(17) 0.7088(2) 0.0432(8) Uani 1 1 d . . . . .
C34 C 0.52082(15) 0.83682(17) 0.5681(3) 0.0535(10) Uani 1 1 d . . . . .
C26 C 0.60091(16) 0.53246(18) 0.8679(3) 0.0574(10) Uani 1 1 d . . . . .
H26 H 0.608811 0.519509 0.928091 0.069 Uiso 1 1 calc R U . . .
C28 C 0.56454(15) 0.58811(18) 0.5933(3) 0.0526(9) Uani 1 1 d . . . . .
H28 H 0.580785 0.624617 0.599391 0.063 Uiso 1 1 calc R U . . .
C4 C 0.73003(14) 0.60710(18) 0.7505(3) 0.0510(9) Uani 1 1 d . . . . .
C9 C 0.67241(16) 0.82508(19) 0.5431(3) 0.0544(10) Uani 1 1 d . . . . .
H9 H 0.697570 0.829873 0.528042 0.065 Uiso 1 1 calc R U . . .
C5 C 0.74281(14) 0.65678(19) 0.7242(3) 0.0510(9) Uani 1 1 d . . . . .
H5 H 0.770747 0.657523 0.716707 0.061 Uiso 1 1 calc R U . . .
C24 C 0.56446(17) 0.51710(18) 0.7050(4) 0.0572(10) Uani 1 1 d . . . . .
H24 H 0.547221 0.493225 0.652995 0.069 Uiso 1 1 calc R U . . .
C7 C 0.72796(14) 0.76010(17) 0.6780(3) 0.0477(8) Uani 1 1 d . . . . .
C11 C 0.59148(16) 0.84653(18) 0.5146(3) 0.0568(10) Uani 1 1 d . . . . .
H11 H 0.561735 0.866221 0.480170 0.068 Uiso 1 1 calc R U . . .
C25 C 0.57605(19) 0.49853(19) 0.7934(4) 0.0684(13) Uani 1 1 d . . . . .
H25 H 0.566659 0.462522 0.801608 0.082 Uiso 1 1 calc R U . . .
C31 C 0.64490(17) 0.6210(2) 0.9443(3) 0.0606(11) Uani 1 1 d . U . . .
H31 H 0.641522 0.660384 0.923518 0.073 Uiso 1 1 calc R U . . .
C14 C 0.75748(18) 0.7510(2) 0.6294(4) 0.0596(11) Uani 1 1 d . . . . .
H14A H 0.737718 0.730830 0.570997 0.089 Uiso 1 1 calc R U . . .
H14B H 0.786765 0.729520 0.669981 0.089 Uiso 1 1 calc R U . . .
H14C H 0.767019 0.786932 0.615733 0.089 Uiso 1 1 calc R U . . .
C10 C 0.62806(17) 0.8530(2) 0.4915(3) 0.0596(11) Uani 1 1 d . . . . .
C35 C 0.52231(19) 0.8902(2) 0.6028(4) 0.0671(12) Uani 1 1 d . . . . .
C15 C 0.75824(16) 0.7966(2) 0.7656(3) 0.0635(12) Uani 1 1 d . . . . .
H15A H 0.765657 0.832046 0.746668 0.095 Uiso 1 1 calc R U . . .
H15B H 0.788717 0.777524 0.808070 0.095 Uiso 1 1 calc R U . . .
H15C H 0.739446 0.803099 0.797336 0.095 Uiso 1 1 calc R U . . .
C30 C 0.50943(19) 0.5966(3) 0.5324(4) 0.0744(14) Uani 1 1 d . . . . .
H30A H 0.492624 0.561355 0.525444 0.112 Uiso 1 1 calc R U . . .
H30B H 0.502083 0.610199 0.470859 0.112 Uiso 1 1 calc R U . . .
H30C H 0.498340 0.623757 0.561971 0.112 Uiso 1 1 calc R U . . .
C17 C 0.75951(17) 0.5541(2) 0.7660(4) 0.0671(13) Uani 1 1 d D . . . .
C18 C 0.6203(2) 0.8896(3) 0.4083(4) 0.0899(10) Uani 1 1 d . U . . .
C39 C 0.47870(18) 0.8181(2) 0.4873(3) 0.0672(12) Uani 1 1 d . . . . .
C36 C 0.4806(3) 0.9243(2) 0.5565(5) 0.0901(19) Uani 1 1 d . . . . .
H36 H 0.480769 0.960449 0.579212 0.108 Uiso 1 1 calc R U . . .
C33 C 0.6287(2) 0.6171(3) 1.0176(4) 0.0783(15) Uani 1 1 d . U . . .
H33A H 0.593407 0.622799 0.987603 0.117 Uiso 1 1 calc R U . . .
H33B H 0.645461 0.645647 1.065264 0.117 Uiso 1 1 calc R U . . .
H33C H 0.636974 0.580486 1.046931 0.117 Uiso 1 1 calc R U . . .
C29 C 0.5832(2) 0.5479(2) 0.5474(4) 0.0752(14) Uani 1 1 d . . . . .
H29A H 0.618815 0.545540 0.584587 0.113 Uiso 1 1 calc R U . . .
H29B H 0.573843 0.561095 0.484528 0.113 Uiso 1 1 calc R U . . .
H29C H 0.569001 0.511283 0.543318 0.113 Uiso 1 1 calc R U . . .
C38 C 0.4389(2) 0.8536(3) 0.4438(4) 0.0876(17) Uani 1 1 d . . . . .
H38 H 0.410562 0.841892 0.388649 0.105 Uiso 1 1 calc R U . . .
C37 C 0.4400(3) 0.9051(3) 0.4791(6) 0.106(2) Uani 1 1 d . . . . .
H37 H 0.411926 0.928085 0.449151 0.127 Uiso 1 1 calc R U . . .
C43 C 0.4769(2) 0.7623(3) 0.4460(4) 0.0810(16) Uani 1 1 d . . . . .
H43 H 0.504170 0.739941 0.495129 0.097 Uiso 1 1 calc R U . . .
C20 C 0.6534(2) 0.9382(3) 0.4432(4) 0.0925(11) Uani 1 1 d . U . . .
H20A H 0.643733 0.962272 0.478931 0.139 Uiso 1 1 calc R U . . .
H20B H 0.651354 0.958775 0.390206 0.139 Uiso 1 1 calc R U . . .
H20C H 0.686973 0.925494 0.483334 0.139 Uiso 1 1 calc R U . . .
C50 C 0.62855(18) 0.6547(2) 0.4082(3) 0.0960(17) Uani 1 1 d G U . . .
C55 C 0.6676(2) 0.6234(2) 0.4733(3) 0.115(2) Uani 1 1 d G U . . .
H55 H 0.675007 0.622725 0.536506 0.138 Uiso 1 1 calc R U . . .
C54 C 0.69575(17) 0.5931(2) 0.4458(4) 0.139(3) Uani 1 1 d G U . . .
H54 H 0.722422 0.571697 0.490332 0.167 Uiso 1 1 calc R U . . .
C53 C 0.6849(2) 0.5941(2) 0.3533(5) 0.130(2) Uani 1 1 d G U . . .
H53 H 0.704131 0.573343 0.334588 0.157 Uiso 1 1 calc R U . . .
C52 C 0.6458(2) 0.6253(2) 0.2882(3) 0.122(2) Uani 1 1 d G U . . .
H52 H 0.638424 0.626015 0.225016 0.146 Uiso 1 1 calc R U . . .
C51 C 0.61768(17) 0.6557(2) 0.3157(3) 0.0995(18) Uani 1 1 d G U . . .
H51 H 0.591008 0.677043 0.271188 0.119 Uiso 1 1 calc R U . . .
C44 C 0.4303(3) 0.7300(3) 0.4159(4) 0.098(2) Uani 1 1 d . . . . .
H44A H 0.424862 0.725619 0.469057 0.147 Uiso 1 1 calc R U . . .
H44B H 0.433084 0.693402 0.393279 0.147 Uiso 1 1 calc R U . . .
H44C H 0.402748 0.749982 0.365784 0.147 Uiso 1 1 calc R U . . .
C21 C 0.5673(2) 0.9053(3) 0.3454(4) 0.0925(11) Uani 1 1 d . U . . .
H21A H 0.546866 0.872214 0.331301 0.139 Uiso 1 1 calc R U . . .
H21B H 0.563202 0.921120 0.287320 0.139 Uiso 1 1 calc R U . . .
H21C H 0.557639 0.932621 0.377042 0.139 Uiso 1 1 calc R U . . .
C19 C 0.6348(2) 0.8563(3) 0.3458(4) 0.0918(11) Uani 1 1 d . U . . .
H19A H 0.667442 0.840614 0.384169 0.138 Uiso 1 1 calc R U . . .
H19B H 0.634762 0.880774 0.298455 0.138 Uiso 1 1 calc R U . . .
H19C H 0.611294 0.826234 0.315008 0.138 Uiso 1 1 calc R U . . .
C32 C 0.6982(2) 0.6059(4) 0.9909(4) 0.104(2) Uani 1 1 d . U . . .
H32A H 0.702624 0.567674 1.013626 0.155 Uiso 1 1 calc R U . . .
H32B H 0.716927 0.630920 1.043511 0.155 Uiso 1 1 calc R U . . .
H32C H 0.709756 0.609266 0.945894 0.155 Uiso 1 1 calc R U . . .
C45 C 0.4863(3) 0.7676(4) 0.3642(6) 0.108(2) Uani 1 1 d . . . . .
H45A H 0.461294 0.791235 0.316015 0.162 Uiso 1 1 calc R U . . .
H45B H 0.485234 0.730825 0.338099 0.162 Uiso 1 1 calc R U . . .
H45C H 0.518540 0.784079 0.385883 0.162 Uiso 1 1 calc R U . . .
C56 C 0.6025(4) 0.6864(3) 0.4429(6) 0.125(3) Uani 1 1 d . U . . .
H56A H 0.575958 0.706670 0.391358 0.187 Uiso 1 1 calc R U . . .
H56B H 0.588998 0.661445 0.471148 0.187 Uiso 1 1 calc R U . . .
H56C H 0.624832 0.712681 0.489921 0.187 Uiso 1 1 calc R U . . .
C16A C 0.7244(3) 0.5096(4) 0.7007(7) 0.091(3) Uani 0.7 1 d D . P A 1
H16A H 0.693861 0.511019 0.702277 0.137 Uiso 0.7 1 calc R U P A 1
H16B H 0.739348 0.472983 0.721161 0.137 Uiso 0.7 1 calc R U P A 1
H16C H 0.717750 0.516392 0.636859 0.137 Uiso 0.7 1 calc R U P A 1
C46A C 0.6851(5) 0.7727(6) 0.9132(11) 0.079(3) Uani 0.5 1 d D U P B 1
H46A H 0.689713 0.734008 0.899261 0.095 Uiso 0.5 1 calc R U P B 1
H46B H 0.702322 0.797894 0.891935 0.095 Uiso 0.5 1 calc R U P B 1
C17A C 0.7774(4) 0.5334(5) 0.8657(7) 0.108(4) Uani 0.7 1 d D . P A 1
H17A H 0.799894 0.560622 0.910320 0.162 Uiso 0.7 1 calc R U P A 1
H17B H 0.794256 0.497980 0.874876 0.162 Uiso 0.7 1 calc R U P A 1
H17C H 0.749441 0.528541 0.875423 0.162 Uiso 0.7 1 calc R U P A 1
C18A C 0.8009(4) 0.5618(5) 0.7478(10) 0.107(4) Uani 0.7 1 d D . P A 1
H18A H 0.788675 0.577048 0.685093 0.160 Uiso 0.7 1 calc R U P A 1
H18B H 0.816549 0.525973 0.752343 0.160 Uiso 0.7 1 calc R U P A 1
H18C H 0.824743 0.587339 0.793983 0.160 Uiso 0.7 1 calc R U P A 1
C18B C 0.8132(6) 0.5650(8) 0.8353(17) 0.083(6) Uani 0.3 1 d D . P A 2
H18D H 0.826280 0.591522 0.808264 0.124 Uiso 0.3 1 calc R U P A 2
H18E H 0.831521 0.530226 0.848938 0.124 Uiso 0.3 1 calc R U P A 2
H18F H 0.816425 0.580244 0.893008 0.124 Uiso 0.3 1 calc R U P A 2
C17B C 0.7412(6) 0.5043(6) 0.7936(15) 0.067(4) Uani 0.3 1 d D . P A 2
H17D H 0.748511 0.508426 0.858303 0.101 Uiso 0.3 1 calc R U P A 2
H17E H 0.757357 0.471036 0.788049 0.101 Uiso 0.3 1 calc R U P A 2
H17F H 0.705924 0.500973 0.752563 0.101 Uiso 0.3 1 calc R U P A 2
C16B C 0.7593(8) 0.5390(8) 0.6728(14) 0.081(5) Uani 0.3 1 d D . P A 2
H16D H 0.725657 0.538588 0.620890 0.121 Uiso 0.3 1 calc R U P A 2
H16E H 0.774010 0.502461 0.678964 0.121 Uiso 0.3 1 calc R U P A 2
H16F H 0.778120 0.566760 0.660580 0.121 Uiso 0.3 1 calc R U P A 2
C47A C 0.7023(7) 0.7801(7) 1.0137(11) 0.089(3) Uani 0.5 1 d D U P B 1
H47A H 0.737966 0.786733 1.048638 0.106 Uiso 0.5 1 calc R U P B 1
H47B H 0.694910 0.747023 1.039700 0.106 Uiso 0.5 1 calc R U P B 1
C48B C 0.6594(4) 0.7942(8) 1.0282(8) 0.092(3) Uani 0.5 1 d D U P B 2
H48A H 0.654570 0.754472 1.035910 0.110 Uiso 0.5 1 calc R U P B 2
H48B H 0.661272 0.815910 1.080749 0.110 Uiso 0.5 1 calc R U P B 2
C49 C 0.6238(3) 0.8157(4) 0.9383(4) 0.109(2) Uani 1 1 d D U . . .
H49C H 0.627962 0.856101 0.935413 0.131 Uiso 0.5 1 calc R U P B 2
H49D H 0.590391 0.808308 0.926362 0.131 Uiso 0.5 1 calc R U P B 2
H49A H 0.606093 0.791531 0.959918 0.131 Uiso 0.5 1 calc R U P B 1
H49B H 0.604790 0.849972 0.911707 0.131 Uiso 0.5 1 calc R U P B 1
C46B C 0.6823(6) 0.7975(9) 0.9088(13) 0.104(4) Uani 0.5 1 d D U P B 2
H46C H 0.687371 0.831383 0.881002 0.125 Uiso 0.5 1 calc R U P B 2
H46D H 0.698355 0.766213 0.896005 0.125 Uiso 0.5 1 calc R U P B 2
C47B C 0.7040(7) 0.8049(10) 1.0124(14) 0.114(5) Uani 0.5 1 d D U P B 2
H47C H 0.717057 0.842866 1.031770 0.137 Uiso 0.5 1 calc R U P B 2
H47D H 0.730506 0.777902 1.047285 0.137 Uiso 0.5 1 calc R U P B 2
C48A C 0.6756(6) 0.8291(8) 1.0191(9) 0.107(4) Uani 0.5 1 d D U P B 1
H48C H 0.688375 0.863958 1.008025 0.129 Uiso 0.5 1 calc R U P B 1
H48D H 0.676499 0.831155 1.079833 0.129 Uiso 0.5 1 calc R U P B 1
C40B C 0.5687(7) 0.9154(8) 0.6868(16) 0.067(4) Uani 0.5 1 d D U P C 2
H40B H 0.595444 0.887418 0.708750 0.081 Uiso 0.5 1 calc R U P C 2
C41B C 0.5604(9) 0.9292(10) 0.7685(16) 0.080(4) Uani 0.5 1 d D U P C 2
H41A H 0.590329 0.944947 0.819751 0.120 Uiso 0.5 1 calc R U P C 2
H41B H 0.533857 0.956164 0.748136 0.120 Uiso 0.5 1 calc R U P C 2
H41C H 0.551785 0.895417 0.789785 0.120 Uiso 0.5 1 calc R U P C 2
C42B C 0.5825(8) 0.9657(9) 0.6438(17) 0.126(7) Uani 0.5 1 d D U P C 2
H42A H 0.586961 0.952571 0.592378 0.189 Uiso 0.5 1 calc R U P C 2
H42B H 0.556287 0.993223 0.620383 0.189 Uiso 0.5 1 calc R U P C 2
H42C H 0.612849 0.982498 0.691944 0.189 Uiso 0.5 1 calc R U P C 2
C42A C 0.6022(9) 0.9505(9) 0.6807(19) 0.132(7) Uani 0.5 1 d D U P C 1
H42D H 0.630587 0.957289 0.742207 0.197 Uiso 0.5 1 calc R U P C 1
H42E H 0.613024 0.936471 0.638290 0.197 Uiso 0.5 1 calc R U P C 1
H42F H 0.584105 0.985068 0.655925 0.197 Uiso 0.5 1 calc R U P C 1
C40A C 0.5677(13) 0.9058(12) 0.690(3) 0.120(8) Uani 0.5 1 d D U P C 1
H40A H 0.586808 0.871933 0.722101 0.143 Uiso 0.5 1 calc R U P C 1
C41A C 0.5574(16) 0.9398(14) 0.757(3) 0.151(11) Uani 0.5 1 d D U P C 1
H41D H 0.588312 0.949035 0.812845 0.226 Uiso 0.5 1 calc R U P C 1
H41E H 0.540370 0.974037 0.725976 0.226 Uiso 0.5 1 calc R U P C 1
H41F H 0.537060 0.918177 0.774641 0.226 Uiso 0.5 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -1 25 0.0649
4 -10 9 0.3776
25 3 -30 0.0519
-30 1 7 0.0717
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
P1 Y1 K1 44.78(3) . . ?
P1 Y1 K1 44.90(2) 2_656 . ?
P1 Y1 P1 45.35(4) . 2_656 ?
P2 Y1 K1 79.44(3) . . ?
P2 Y1 P1 45.04(3) . . ?
P2 Y1 P1 44.43(3) . 2_656 ?
O1 Y1 K1 128.91(6) . . ?
O1 Y1 P1 159.64(7) . 2_656 ?
O1 Y1 P1 149.94(7) . . ?
O1 Y1 P2 151.08(7) . . ?
N1 Y1 K1 64.03(6) . . ?
N1 Y1 P1 106.03(7) . . ?
N1 Y1 P1 98.31(6) . 2_656 ?
N1 Y1 P2 141.77(7) . . ?
N1 Y1 O1 67.03(8) . . ?
N2 Y1 K1 133.08(8) . . ?
N2 Y1 P1 133.00(8) . 2_656 ?
N2 Y1 P1 97.44(8) . . ?
N2 Y1 P2 90.01(8) . . ?
N2 Y1 O1 66.86(10) . . ?
N2 Y1 N1 122.76(10) . . ?
N2 Y1 O2 105.22(12) . . ?
O2 Y1 K1 119.94(8) . . ?
O2 Y1 P1 128.51(8) . . ?
O2 Y1 P1 87.63(8) . 2_656 ?
O2 Y1 P2 88.82(9) . . ?
O2 Y1 O1 81.32(10) . . ?
O2 Y1 N1 99.42(12) . . ?
C22 K1 C22 167.40(14) 2_656 . ?
C22 K1 C27 25.82(9) 2_656 2_656 ?
C22 K1 C27 25.82(9) . . ?
C22 K1 C27 155.24(10) . 2_656 ?
C22 K1 C27 155.24(10) 2_656 . ?
C23 K1 C22 158.62(10) 2_656 . ?
C23 K1 C22 158.62(10) . 2_656 ?
C23 K1 C22 26.56(10) 2_656 2_656 ?
C23 K1 C22 26.56(10) . . ?
C23 K1 C23 160.76(15) . 2_656 ?
C23 K1 C27 132.92(10) . 2_656 ?
C23 K1 C27 132.92(10) 2_656 . ?
C23 K1 C27 46.14(10) . . ?
C23 K1 C27 46.14(10) 2_656 2_656 ?
C23 K1 C26 116.78(10) 2_656 . ?
C23 K1 C26 116.78(10) . 2_656 ?
C23 K1 C26 53.11(11) . . ?
C23 K1 C26 53.11(11) 2_656 2_656 ?
C27 K1 C27 175.90(15) . 2_656 ?
C26 K1 C22 143.33(10) 2_656 . ?
C26 K1 C22 143.34(10) . 2_656 ?
C26 K1 C22 45.27(9) 2_656 2_656 ?
C26 K1 C22 45.27(9) . . ?
C26 K1 C27 150.41(12) . 2_656 ?
C26 K1 C27 25.62(10) . . ?
C26 K1 C27 150.41(12) 2_656 . ?
C26 K1 C27 25.62(10) 2_656 2_656 ?
C26 K1 C26 126.78(17) 2_656 . ?
C24 K1 C22 145.47(11) . 2_656 ?
C24 K1 C22 45.84(10) . . ?
C24 K1 C22 145.47(11) 2_656 . ?
C24 K1 C22 45.84(10) 2_656 2_656 ?
C24 K1 C23 134.96(12) . 2_656 ?
C24 K1 C23 25.80(10) . . ?
C24 K1 C23 134.96(12) 2_656 . ?
C24 K1 C23 25.80(10) 2_656 2_656 ?
C24 K1 C27 123.95(11) 2_656 . ?
C24 K1 C27 53.14(12) 2_656 2_656 ?
C24 K1 C27 53.14(12) . . ?
C24 K1 C27 123.95(12) . 2_656 ?
C24 K1 C26 45.15(13) 2_656 2_656 ?
C24 K1 C26 100.73(11) 2_656 . ?
C24 K1 C26 45.15(13) . . ?
C24 K1 C26 100.73(11) . 2_656 ?
C24 K1 C24 109.19(16) . 2_656 ?
C24 K1 C25 93.60(12) 2_656 . ?
C24 K1 C25 26.23(13) 2_656 2_656 ?
C24 K1 C25 26.23(13) . . ?
C24 K1 C25 93.60(12) . 2_656 ?
C25 K1 C22 53.39(10) . . ?
C25 K1 C22 53.39(10) 2_656 2_656 ?
C25 K1 C22 138.98(11) 2_656 . ?
C25 K1 C22 138.98(11) . 2_656 ?
C25 K1 C23 116.94(11) 2_656 . ?
C25 K1 C23 116.94(11) . 2_656 ?
C25 K1 C23 46.08(11) 2_656 2_656 ?
C25 K1 C23 46.08(11) . . ?
C25 K1 C27 130.61(13) 2_656 . ?
C25 K1 C27 45.38(12) 2_656 2_656 ?
C25 K1 C27 45.38(12) . . ?
C25 K1 C27 130.61(13) . 2_656 ?
C25 K1 C26 25.26(14) 2_656 2_656 ?
C25 K1 C26 105.04(14) . 2_656 ?
C25 K1 C26 25.26(14) . . ?
C25 K1 C26 105.04(14) 2_656 . ?
C25 K1 C25 87.91(18) . 2_656 ?
Y1 P1 Y1 126.16(4) . 2_656 ?
Y1 P1 K1 94.23(3) 2_656 . ?
Y1 P1 K1 95.64(3) . . ?
P1 P1 Y1 69.00(5) 2_656 . ?
P1 P1 Y1 65.65(4) 2_656 2_656 ?
P1 P1 K1 69.32(2) 2_656 . ?
P2 P1 Y1 67.06(3) . . ?
P2 P1 Y1 65.65(3) . 2_656 ?
P2 P1 K1 128.57(5) . . ?
P2 P1 P1 59.25(4) . 2_656 ?
Y1 P2 Y1 130.51(6) . 2_656 ?
P1 P2 Y1 67.90(4) 2_656 2_656 ?
P1 P2 Y1 67.90(4) . . ?
P1 P2 Y1 69.92(4) . 2_656 ?
P1 P2 Y1 69.93(4) 2_656 . ?
P1 P2 P1 61.49(8) 2_656 . ?
C1 O1 Y1 119.73(18) . . ?
C13 O1 Y1 119.3(2) . . ?
C13 O1 C1 115.2(3) . . ?
C2 N1 Y1 120.2(2) . . ?
C2 N1 C22 112.6(3) . . ?
C22 N1 Y1 126.9(2) . . ?
C12 N2 Y1 121.8(2) . . ?
C12 N2 C34 113.2(3) . . ?
C34 N2 Y1 124.7(2) . . ?
C46A O2 Y1 118.9(6) . . ?
C49 O2 Y1 129.3(3) . . ?
C49 O2 C46A 108.8(7) . . ?
C46B O2 Y1 132.1(8) . . ?
C46B O2 C49 98.6(9) . . ?
C2 C1 O1 113.6(3) . . ?
C6 C1 O1 121.6(3) . . ?
C6 C1 C2 124.7(3) . . ?
N1 C2 C1 119.1(3) . . ?
N1 C2 C3 126.0(3) . . ?
C1 C2 C3 115.0(3) . . ?
N1 C22 K1 119.7(2) . . ?
N1 C22 C23 119.5(3) . . ?
N1 C22 C27 121.7(3) . . ?
C23 C22 K1 74.20(18) . . ?
C27 C22 K1 77.5(2) . . ?
C27 C22 C23 118.9(3) . . ?
C8 C13 O1 121.1(3) . . ?
C12 C13 O1 113.5(3) . . ?
C12 C13 C8 125.4(3) . . ?
C13 C8 C9 117.1(4) . . ?
C13 C8 C7 119.8(3) . . ?
C9 C8 C7 123.1(3) . . ?
C22 C23 K1 79.25(18) . . ?
C22 C23 C28 120.3(3) . . ?
C28 C23 K1 116.5(2) . . ?
C24 C23 K1 75.7(2) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 C28 120.6(4) . . ?
C22 C27 K1 76.7(2) . . ?
C22 C27 C31 120.6(3) . . ?
C26 C27 K1 75.5(2) . . ?
C26 C27 C22 118.8(4) . . ?
C26 C27 C31 120.5(4) . . ?
C31 C27 K1 121.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
N2 C12 C11 125.7(4) . . ?
C13 C12 N2 118.5(3) . . ?
C13 C12 C11 115.8(3) . . ?
C1 C6 C5 117.2(3) . . ?
C1 C6 C7 119.0(3) . . ?
C5 C6 C7 123.7(3) . . ?
C35 C34 N2 119.4(4) . . ?
C35 C34 C39 120.4(4) . . ?
C39 C34 N2 120.2(4) . . ?
K1 C26 H26 117.2 . . ?
C27 C26 K1 78.8(2) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 K1 75.7(3) . . ?
C25 C26 C27 122.3(4) . . ?
C25 C26 H26 118.9 . . ?
C23 C28 H28 107.9 . . ?
C23 C28 C30 110.7(3) . . ?
C30 C28 H28 107.9 . . ?
C29 C28 C23 111.7(4) . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C30 110.7(4) . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C17 120.5(4) . . ?
C5 C4 C17 121.6(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
K1 C24 H24 114.8 . . ?
C23 C24 K1 78.5(2) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(4) . . ?
C25 C24 K1 78.0(2) . . ?
C25 C24 H24 119.1 . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 C15 107.4(4) . . ?
C6 C7 C15 108.8(3) . . ?
C14 C7 C8 112.8(3) . . ?
C14 C7 C6 111.6(4) . . ?
C14 C7 C15 108.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
K1 C25 H25 115.5 . . ?
C26 C25 K1 79.1(3) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 K1 75.8(3) . . ?
C24 C25 H25 120.4 . . ?
C27 C31 H31 107.9 . . ?
C27 C31 C33 114.0(4) . . ?
C33 C31 H31 107.9 . . ?
C32 C31 C27 111.0(5) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 107.9(4) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 C18 119.1(4) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 C18 121.3(4) . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 C40B 123.4(9) . . ?
C34 C35 C40A 116.7(13) . . ?
C36 C35 C40B 117.8(9) . . ?
C36 C35 C40A 124.5(13) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C17 C16A 107.6(4) . . ?
C4 C17 C17A 108.7(5) . . ?
C4 C17 C16B 108.8(8) . . ?
C17A C17 C16A 106.2(7) . . ?
C18A C17 C4 112.6(5) . . ?
C18A C17 C16A 110.2(7) . . ?
C18A C17 C17A 111.3(7) . . ?
C18B C17 C4 109.8(8) . . ?
C18B C17 C16B 103.6(12) . . ?
C17B C17 C4 115.4(6) . . ?
C17B C17 C18B 111.3(10) . . ?
C17B C17 C16B 107.2(11) . . ?
C20 C18 C10 109.7(5) . . ?
C20 C18 C21 113.2(6) . . ?
C20 C18 C19 106.6(5) . . ?
C21 C18 C10 112.7(4) . . ?
C21 C18 C19 105.3(5) . . ?
C19 C18 C10 109.0(5) . . ?
C34 C39 C43 121.6(4) . . ?
C38 C39 C34 118.4(5) . . ?
C38 C39 C43 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.1(6) . . ?
C37 C38 H38 119.5 . . ?
C36 C37 C38 121.3(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C43 H43 107.1 . . ?
C39 C43 C44 115.2(6) . . ?
C39 C43 C45 110.3(5) . . ?
C44 C43 H43 107.1 . . ?
C44 C43 C45 109.7(5) . . ?
C45 C43 H43 107.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C55 C50 C51 120.0 . . ?
C55 C50 C56 116.5(5) . . ?
C51 C50 C56 123.5(5) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C17 C16A H16A 109.5 . . ?
C17 C16A H16B 109.5 . . ?
C17 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O2 C46A H46A 111.2 . . ?
O2 C46A H46B 111.2 . . ?
H46A C46A H46B 109.1 . . ?
C47A C46A O2 102.7(11) . . ?
C47A C46A H46A 111.2 . . ?
C47A C46A H46B 111.2 . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C17B H17D 109.5 . . ?
C17 C17B H17E 109.5 . . ?
C17 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C17 C16B H16D 109.5 . . ?
C17 C16B H16E 109.5 . . ?
C17 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C46A C47A H47A 110.7 . . ?
C46A C47A H47B 110.7 . . ?
C46A C47A C48A 105.2(13) . . ?
H47A C47A H47B 108.8 . . ?
C48A C47A H47A 110.7 . . ?
C48A C47A H47B 110.7 . . ?
H48A C48B H48B 110.3 . . ?
C49 C48B H48A 112.9 . . ?
C49 C48B H48B 112.9 . . ?
C49 C48B C47B 94.2(12) . . ?
C47B C48B H48A 112.9 . . ?
C47B C48B H48B 112.9 . . ?
O2 C49 H49C 110.5 . . ?
O2 C49 H49D 110.5 . . ?
O2 C49 H49A 110.9 . . ?
O2 C49 H49B 110.9 . . ?
O2 C49 C48A 104.2(8) . . ?
C48B C49 O2 106.2(8) . . ?
C48B C49 H49C 110.5 . . ?
C48B C49 H49D 110.5 . . ?
H49C C49 H49D 108.7 . . ?
H49A C49 H49B 108.9 . . ?
C48A C49 H49A 110.9 . . ?
C48A C49 H49B 110.9 . . ?
O2 C46B H46C 109.9 . . ?
O2 C46B H46D 109.9 . . ?
O2 C46B C47B 109.1(15) . . ?
H46C C46B H46D 108.3 . . ?
C47B C46B H46C 109.9 . . ?
C47B C46B H46D 109.9 . . ?
C48B C47B H47C 111.1 . . ?
C48B C47B H47D 111.1 . . ?
C46B C47B C48B 103.1(14) . . ?
C46B C47B H47C 111.1 . . ?
C46B C47B H47D 111.1 . . ?
H47C C47B H47D 109.1 . . ?
C47A C48A C49 99.8(11) . . ?
C47A C48A H48C 111.8 . . ?
C47A C48A H48D 111.8 . . ?
C49 C48A H48C 111.8 . . ?
C49 C48A H48D 111.8 . . ?
H48C C48A H48D 109.5 . . ?
C35 C40B H40B 108.1 . . ?
C35 C40B C42B 104.4(16) . . ?
C41B C40B C35 112.0(16) . . ?
C41B C40B H40B 108.1 . . ?
C41B C40B C42B 116(2) . . ?
C42B C40B H40B 108.1 . . ?
C40B C41B H41A 109.5 . . ?
C40B C41B H41B 109.5 . . ?
C40B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C40B C42B H42A 109.5 . . ?
C40B C42B H42B 109.5 . . ?
C40B C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
C35 C40A C42A 117(3) . . ?
C35 C40A H40A 110.1 . . ?
C35 C40A C41A 113(3) . . ?
C42A C40A H40A 110.1 . . ?
C41A C40A C42A 96(3) . . ?
C41A C40A H40A 110.1 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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
Y1 K1 4.4759(12) . ?
Y1 P1 2.9368(10) 2_656 ?
Y1 P1 2.8658(11) . ?
Y1 P2 2.8485(8) . ?
Y1 O1 2.424(2) . ?
Y1 N1 2.351(3) . ?
Y1 N2 2.301(3) . ?
Y1 O2 2.316(3) . ?
K1 C22 3.153(3) 2_656 ?
K1 C22 3.153(3) . ?
K1 C23 3.089(3) 2_656 ?
K1 C23 3.088(3) . ?
K1 C27 3.163(4) . ?
K1 C27 3.163(4) 2_656 ?
K1 C26 3.122(5) 2_656 ?
K1 C26 3.123(5) . ?
K1 C24 3.055(4) . ?
K1 C24 3.055(4) 2_656 ?
K1 C25 3.081(5) . ?
K1 C25 3.082(5) 2_656 ?
P1 P1 2.238(2) 2_656 ?
P1 P2 2.1888(18) . ?
O1 C1 1.405(4) . ?
O1 C13 1.403(4) . ?
N1 C2 1.387(4) . ?
N1 C22 1.410(4) . ?
N2 C12 1.388(4) . ?
N2 C34 1.438(5) . ?
O2 C46A 1.489(16) . ?
O2 C49 1.470(7) . ?
O2 C46B 1.397(17) . ?
C1 C2 1.399(5) . ?
C1 C6 1.382(5) . ?
C2 C3 1.411(5) . ?
C22 C23 1.435(5) . ?
C22 C27 1.411(5) . ?
C13 C8 1.384(5) . ?
C13 C12 1.383(5) . ?
C8 C9 1.403(5) . ?
C8 C7 1.524(6) . ?
C23 C28 1.527(6) . ?
C23 C24 1.372(5) . ?
C27 C26 1.394(5) . ?
C27 C31 1.508(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C12 C11 1.409(5) . ?
C6 C5 1.388(6) . ?
C6 C7 1.541(5) . ?
C34 C35 1.401(7) . ?
C34 C39 1.413(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.357(7) . ?
C28 H28 1.0000 . ?
C28 C30 1.532(7) . ?
C28 C29 1.519(6) . ?
C4 C5 1.402(6) . ?
C4 C17 1.529(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(6) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.392(7) . ?
C7 C14 1.518(5) . ?
C7 C15 1.553(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(6) . ?
C25 H25 0.9500 . ?
C31 H31 1.0000 . ?
C31 C33 1.533(6) . ?
C31 C32 1.508(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 C18 1.548(6) . ?
C35 C36 1.415(7) . ?
C35 C40B 1.56(2) . ?
C35 C40A 1.49(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 C16A 1.536(11) . ?
C17 C17A 1.535(10) . ?
C17 C18A 1.491(8) . ?
C17 C18B 1.528(18) . ?
C17 C17B 1.499(15) . ?
C17 C16B 1.578(17) . ?
C18 C20 1.484(9) . ?
C18 C21 1.516(9) . ?
C18 C19 1.547(10) . ?
C39 C38 1.391(7) . ?
C39 C43 1.498(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.368(11) . ?
C37 H37 0.9500 . ?
C43 H43 1.0000 . ?
C43 C44 1.516(9) . ?
C43 C45 1.527(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C50 C55 1.3900 . ?
C50 C51 1.3900 . ?
C50 C56 1.435(9) . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.478(17) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.48(2) . ?
C48B H48A 0.9900 . ?
C48B H48B 0.9900 . ?
C48B C49 1.443(15) . ?
C48B C47B 1.58(2) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48A 1.548(15) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.51(2) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C40B H40B 1.0000 . ?
C40B C41B 1.53(2) . ?
C40B C42B 1.57(2) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C42B H42A 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C42A C40A 1.59(3) . ?
C40A H40A 1.0000 . ?
C40A C41A 1.54(3) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 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
Y1 O1 C1 C2 4.9(4) . . . . ?
Y1 O1 C1 C6 -177.9(3) . . . . ?
Y1 O1 C13 C8 179.1(3) . . . . ?
Y1 O1 C13 C12 -2.6(4) . . . . ?
Y1 N1 C2 C1 -4.0(4) . . . . ?
Y1 N1 C2 C3 177.7(3) . . . . ?
Y1 N1 C22 K1 6.3(4) . . . . ?
Y1 N1 C22 C23 94.2(3) . . . . ?
Y1 N1 C22 C27 -87.1(4) . . . . ?
Y1 N2 C12 C13 -0.4(5) . . . . ?
Y1 N2 C12 C11 178.5(3) . . . . ?
Y1 N2 C34 C35 90.0(4) . . . . ?
Y1 N2 C34 C39 -91.2(4) . . . . ?
Y1 O2 C46A C47A -147.1(8) . . . . ?
Y1 O2 C49 C48B 129.7(8) . . . . ?
Y1 O2 C49 C48A 171.5(8) . . . . ?
Y1 O2 C46B C47B -155.0(11) . . . . ?
K1 C22 C23 C28 114.6(3) . . . . ?
K1 C22 C23 C24 -66.9(3) . . . . ?
K1 C22 C27 C26 65.0(3) . . . . ?
K1 C22 C27 C31 -118.5(4) . . . . ?
K1 C23 C28 C30 -19.0(4) . . . . ?
K1 C23 C28 C29 -142.8(3) . . . . ?
K1 C23 C24 C25 -67.9(4) . . . . ?
K1 C27 C26 C25 65.0(4) . . . . ?
K1 C27 C31 C33 50.3(5) . . . . ?
K1 C27 C31 C32 172.5(4) . . . . ?
K1 C26 C25 C24 66.8(4) . . . . ?
K1 C24 C25 C26 -68.5(4) . . . . ?
O1 C1 C2 N1 -0.6(5) . . . . ?
O1 C1 C2 C3 177.8(3) . . . . ?
O1 C1 C6 C5 -177.2(3) . . . . ?
O1 C1 C6 C7 2.5(5) . . . . ?
O1 C13 C8 C9 176.6(3) . . . . ?
O1 C13 C8 C7 -5.2(5) . . . . ?
O1 C13 C12 N2 2.0(5) . . . . ?
O1 C13 C12 C11 -177.1(3) . . . . ?
N1 C2 C3 C4 176.6(4) . . . . ?
N1 C22 C23 K1 -115.6(3) . . . . ?
N1 C22 C23 C28 -1.0(5) . . . . ?
N1 C22 C23 C24 177.5(3) . . . . ?
N1 C22 C27 K1 117.4(3) . . . . ?
N1 C22 C27 C26 -177.6(3) . . . . ?
N1 C22 C27 C31 -1.2(5) . . . . ?
N2 C12 C11 C10 -178.7(4) . . . . ?
N2 C34 C35 C36 -179.8(4) . . . . ?
N2 C34 C35 C40B 3.7(11) . . . . ?
N2 C34 C35 C40A -2.9(14) . . . . ?
N2 C34 C39 C38 -179.4(4) . . . . ?
N2 C34 C39 C43 -1.7(6) . . . . ?
O2 C46A C47A C48A -37.6(15) . . . . ?
O2 C49 C48A C47A -33.6(14) . . . . ?
O2 C46B C47B C48B 3(2) . . . . ?
C1 O1 C13 C8 -27.8(5) . . . . ?
C1 O1 C13 C12 150.5(3) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C1 C6 C5 C4 1.0(6) . . . . ?
C1 C6 C7 C8 -32.1(5) . . . . ?
C1 C6 C7 C14 -156.3(4) . . . . ?
C1 C6 C7 C15 83.9(4) . . . . ?
C2 N1 C22 K1 -167.9(2) . . . . ?
C2 N1 C22 C23 -80.0(4) . . . . ?
C2 N1 C22 C27 98.8(4) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C2 C3 C4 C17 -178.7(4) . . . . ?
C22 N1 C2 C1 170.6(3) . . . . ?
C22 N1 C2 C3 -7.6(5) . . . . ?
C22 C23 C28 C30 -111.9(4) . . . . ?
C22 C23 C28 C29 124.3(4) . . . . ?
C22 C23 C24 K1 68.8(3) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C22 C27 C26 K1 -65.6(3) . . . . ?
C22 C27 C26 C25 -0.6(6) . . . . ?
C22 C27 C31 C33 142.9(4) . . . . ?
C22 C27 C31 C32 -94.9(5) . . . . ?
C13 O1 C1 C2 -148.1(3) . . . . ?
C13 O1 C1 C6 29.1(5) . . . . ?
C13 C8 C9 C10 0.4(6) . . . . ?
C13 C8 C7 C6 33.5(5) . . . . ?
C13 C8 C7 C14 157.0(4) . . . . ?
C13 C8 C7 C15 -83.4(4) . . . . ?
C13 C12 C11 C10 0.3(7) . . . . ?
C8 C13 C12 N2 -179.8(4) . . . . ?
C8 C13 C12 C11 1.1(6) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C8 C9 C10 C18 -177.8(5) . . . . ?
C23 C22 C27 K1 -63.8(3) . . . . ?
C23 C22 C27 C26 1.2(5) . . . . ?
C23 C22 C27 C31 177.6(3) . . . . ?
C23 C24 C25 K1 68.2(4) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C27 C22 C23 K1 65.6(3) . . . . ?
C27 C22 C23 C28 -179.8(3) . . . . ?
C27 C22 C23 C24 -1.3(5) . . . . ?
C27 C26 C25 K1 -66.5(4) . . . . ?
C27 C26 C25 C24 0.2(7) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
C3 C4 C17 C16A 58.2(6) . . . . ?
C3 C4 C17 C17A -56.4(7) . . . . ?
C3 C4 C17 C18A 179.8(7) . . . . ?
C3 C4 C17 C18B -125.4(10) . . . . ?
C3 C4 C17 C17B 1.3(11) . . . . ?
C3 C4 C17 C16B 121.8(10) . . . . ?
C12 N2 C34 C35 -83.3(5) . . . . ?
C12 N2 C34 C39 95.5(4) . . . . ?
C12 C13 C8 C9 -1.5(6) . . . . ?
C12 C13 C8 C7 176.7(4) . . . . ?
C12 C11 C10 C9 -1.3(7) . . . . ?
C12 C11 C10 C18 177.4(5) . . . . ?
C6 C1 C2 N1 -177.8(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C34 N2 C12 C13 173.1(4) . . . . ?
C34 N2 C12 C11 -7.9(6) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C34 C35 C40B C41B -118.3(17) . . . . ?
C34 C35 C40B C42B 115.6(14) . . . . ?
C34 C35 C40A C42A 109(2) . . . . ?
C34 C35 C40A C41A -141(2) . . . . ?
C34 C39 C38 C37 -1.2(8) . . . . ?
C34 C39 C43 C44 136.4(5) . . . . ?
C34 C39 C43 C45 -98.8(6) . . . . ?
C26 C27 C31 C33 -40.6(6) . . . . ?
C26 C27 C31 C32 81.5(5) . . . . ?
C28 C23 C24 K1 -112.6(3) . . . . ?
C28 C23 C24 C25 179.4(4) . . . . ?
C9 C8 C7 C6 -148.4(4) . . . . ?
C9 C8 C7 C14 -24.9(6) . . . . ?
C9 C8 C7 C15 94.7(4) . . . . ?
C9 C10 C18 C20 -67.2(7) . . . . ?
C9 C10 C18 C21 165.7(6) . . . . ?
C9 C10 C18 C19 49.2(7) . . . . ?
C5 C6 C7 C8 147.6(4) . . . . ?
C5 C6 C7 C14 23.4(5) . . . . ?
C5 C6 C7 C15 -96.4(5) . . . . ?
C5 C4 C17 C16A -123.0(5) . . . . ?
C5 C4 C17 C17A 122.4(6) . . . . ?
C5 C4 C17 C18A -1.4(9) . . . . ?
C5 C4 C17 C18B 53.5(11) . . . . ?
C5 C4 C17 C17B -179.9(10) . . . . ?
C5 C4 C17 C16B -59.3(10) . . . . ?
C24 C23 C28 C30 69.6(5) . . . . ?
C24 C23 C28 C29 -54.3(5) . . . . ?
C7 C8 C9 C10 -177.7(4) . . . . ?
C7 C6 C5 C4 -178.7(4) . . . . ?
C11 C10 C18 C20 114.0(6) . . . . ?
C11 C10 C18 C21 -13.1(8) . . . . ?
C11 C10 C18 C19 -129.6(6) . . . . ?
C31 C27 C26 K1 117.9(4) . . . . ?
C31 C27 C26 C25 -177.1(4) . . . . ?
C35 C34 C39 C38 -0.6(7) . . . . ?
C35 C34 C39 C43 177.1(5) . . . . ?
C35 C36 C37 C38 -1.2(10) . . . . ?
C17 C4 C5 C6 179.1(4) . . . . ?
C39 C34 C35 C36 1.4(6) . . . . ?
C39 C34 C35 C40B -175.1(10) . . . . ?
C39 C34 C35 C40A 178.3(13) . . . . ?
C39 C38 C37 C36 2.1(10) . . . . ?
C36 C35 C40B C41B 65(2) . . . . ?
C36 C35 C40B C42B -61.0(17) . . . . ?
C36 C35 C40A C42A -74(2) . . . . ?
C36 C35 C40A C41A 36(3) . . . . ?
C38 C39 C43 C44 -46.0(7) . . . . ?
C38 C39 C43 C45 78.8(7) . . . . ?
C43 C39 C38 C37 -178.8(6) . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C56 C50 C55 C54 -177.7(5) . . . . ?
C56 C50 C51 C52 177.5(6) . . . . ?
C46A O2 C49 C48A 11.7(12) . . . . ?
C46A C47A C48A C49 44.2(16) . . . . ?
C49 O2 C46A C47A 15.1(12) . . . . ?
C49 O2 C46B C47B 27.2(16) . . . . ?
C49 C48B C47B C46B -31.6(18) . . . . ?
C46B O2 C49 C48B -52.4(12) . . . . ?
C47B C48B C49 O2 51.6(13) . . . . ?
C40B C35 C36 C37 176.2(11) . . . . ?
C40A C35 C36 C37 -177.2(14) . . . . ?
