#------------------------------------------------------------------------------
#$Date: 2023-02-23 09:57:30 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568521.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_1568521
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 Dy2 K N4 O4 P3, 2(C7 H8)'
_chemical_formula_sum            'C116 H156 Dy2 K N4 O4 P3'
_chemical_formula_weight         2127.45
_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
_audit_creation_date             2022-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.275(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3677(14)
_cell_length_b                   23.7878(15)
_cell_length_c                   16.3094(7)
_cell_measurement_reflns_used    36883
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.09
_cell_volume                     10615.3(10)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_details
;
 345 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33310
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.803
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.5359
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13913
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+33.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10025
_reflns_number_total             13913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06730g3.cif
_cod_data_source_block           ah156_2
_cod_database_code               1568521
_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.
;
_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
 C43-C42 \\sim C44A-C42
 with sigma of 0.1
 C44A-C42 \\sim C43-C42
 with sigma of 0.01
 C42-C44B \\sim C43-C42
 with sigma of 0.01
3. Rigid bond restraints
 P2, P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C48B \\sim C49B \\sim C50B \\sim C51B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C44A \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Others
 Fixed Sof: H42(0.5) H42A(0.5) C51A(0.7) H51A(0.7) H51B(0.7) C50A(0.7)
 H50A(0.7) H50B(0.7) C48A(0.7) H48A(0.7) H48B(0.7) C49A(0.7) H49A(0.7)
 H49B(0.7) C44B(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C17A(0.6) H17A(0.6)
 H17B(0.6) H17C(0.6) C18A(0.6) H18A(0.6) H18B(0.6) H18C(0.6) C19A(0.6)
 H19A(0.6) H19B(0.6) H19C(0.6) C18B(0.4) H18D(0.4) H18E(0.4) H18F(0.4)
 C17B(0.4) H17D(0.4) H17E(0.4) H17F(0.4) C19B(0.4) H19D(0.4) H19E(0.4)
 H19F(0.4) C49B(0.3) H49C(0.3) H49D(0.3) C48B(0.3) H48C(0.3) H48D(0.3)
 C51B(0.3) H51C(0.3) H51D(0.3) C50B(0.3) H50C(0.3) H50D(0.3) C44A(0.5)
 H44D(0.5) H44E(0.5) H44F(0.5)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C42(H42A), C45(H45)
6.b Secondary CH2 refined with riding coordinates:
 C51A(H51A,H51B), C50A(H50A,H50B), C48A(H48A,H48B), C49A(H49A,H49B), C49B(H49C,
 H49D), C48B(H48C,H48D), C51B(H51C,H51D), C50B(H50C,H50D)
6.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C5(H5), C28(H28), C3(H3), C27(H27), C11(H11), C9(H9), C38(H38),
 C39(H39), C40(H40), C53(H53), C56(H56), C57(H57), C55(H55), C54(H54)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C), C31(H31A,H31B,
 H31C), C46(H46A,H46B,H46C), C32(H32A,H32B,H32C), C22(H22A,H22B,H22C), C21(H21A,
 H21B,H21C), C47(H47A,H47B,H47C), C43(H43A,H43B,H43C), C34(H34A,H34B,H34C),
 C23(H23A,H23B,H23C), C58(H58A,H58B,H58C), C44B(H44A,H44B,H44C), C17A(H17A,H17B,
 H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C18B(H18D,H18E,H18F),
 C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F), C44A(H44D,H44E,H44F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Dy1 Dy 0.57665(2) 0.74171(2) 0.73381(2) 0.02161(6) Uani 1 1 d . . . . .
K1 K 0.500000 0.58747(5) 0.750000 0.0349(3) Uani 1 2 d S T P . .
P1 P 0.47809(4) 0.71329(5) 0.67186(7) 0.0284(2) Uani 1 1 d . U . . .
P2 P 0.500000 0.79113(7) 0.750000 0.0465(4) Uani 1 2 d S TU P . .
O1 O 0.64630(9) 0.74945(10) 0.70616(17) 0.0223(5) Uani 1 1 d . . . . .
O2 O 0.63271(12) 0.78941(13) 0.8714(2) 0.0394(7) Uani 1 1 d . . . . .
N1 N 0.61951(11) 0.65751(12) 0.7592(2) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.56284(12) 0.80162(13) 0.6135(2) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.67667(13) 0.70280(16) 0.7234(2) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.66132(13) 0.65482(15) 0.7501(2) 0.0216(7) Uani 1 1 d . . . . .
C13 C 0.64255(14) 0.78543(15) 0.6348(3) 0.0239(7) Uani 1 1 d . . . . .
C8 C 0.68054(14) 0.79120(15) 0.6159(3) 0.0243(8) Uani 1 1 d . . . . .
C37 C 0.52075(18) 0.89038(17) 0.6010(3) 0.0372(10) Uani 1 1 d . . . . .
C26 C 0.56571(15) 0.51420(16) 0.7068(3) 0.0285(8) Uani 1 1 d . . . . .
H26 H 0.548663 0.490045 0.654277 0.034 Uiso 1 1 calc R . . . .
C5 C 0.74314(13) 0.65637(17) 0.7238(3) 0.0270(8) Uani 1 1 d . . . . .
H5 H 0.771019 0.656889 0.715306 0.032 Uiso 1 1 calc R . . . .
C24 C 0.60416(13) 0.60362(15) 0.7719(3) 0.0222(7) Uani 1 1 d . . . . .
C6 C 0.71634(13) 0.70516(16) 0.7090(2) 0.0231(7) Uani 1 1 d . . . . .
C25 C 0.57825(13) 0.56825(15) 0.6933(3) 0.0236(7) Uani 1 1 d . . . . .
C12 C 0.59765(15) 0.81207(16) 0.5860(3) 0.0269(8) Uani 1 1 d . . . . .
C28 C 0.60220(14) 0.53014(17) 0.8715(3) 0.0292(8) Uani 1 1 d . . . . .
H28 H 0.610039 0.516863 0.932184 0.035 Uiso 1 1 calc R . . . .
C29 C 0.61591(14) 0.58453(16) 0.8621(3) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.52035(15) 0.83614(16) 0.5663(3) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.68968(13) 0.60658(16) 0.7633(3) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.680699 0.572632 0.781641 0.030 Uiso 1 1 calc R . . . .
C4 C 0.73023(14) 0.60651(17) 0.7508(3) 0.0266(8) Uani 1 1 d . . . . .
C27 C 0.57771(15) 0.49527(17) 0.7955(3) 0.0324(9) Uani 1 1 d . . . . .
H27 H 0.569067 0.458284 0.803894 0.039 Uiso 1 1 calc R . . . .
C30 C 0.56461(15) 0.58746(17) 0.5943(3) 0.0279(8) Uani 1 1 d . . . . .
H30 H 0.579214 0.625550 0.599523 0.033 Uiso 1 1 calc R . . . .
C7 C 0.72840(14) 0.76063(17) 0.6785(3) 0.0259(7) Uani 1 1 d . . . . .
C11 C 0.59177(16) 0.84712(16) 0.5124(3) 0.0303(8) Uani 1 1 d . . . . .
H11 H 0.561970 0.867103 0.477801 0.036 Uiso 1 1 calc R . . . .
C9 C 0.67219(15) 0.82593(17) 0.5406(3) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.697379 0.830718 0.524831 0.035 Uiso 1 1 calc R . . . .
C41 C 0.47854(17) 0.81647(18) 0.4856(3) 0.0349(9) Uani 1 1 d . . . . .
C14 C 0.75820(15) 0.75196(17) 0.6281(3) 0.0314(9) Uani 1 1 d . . . . .
H14A H 0.765167 0.788508 0.609544 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.739514 0.728747 0.572051 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.788999 0.733051 0.670522 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.62841(16) 0.85347(17) 0.4886(3) 0.0314(9) Uani 1 1 d . . . . .
C35 C 0.62997(17) 0.6144(2) 1.0227(3) 0.0386(10) Uani 1 1 d . . . . .
H35A H 0.594636 0.620219 0.994517 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.647231 0.642161 1.072594 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.638286 0.576454 1.049392 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.64499(16) 0.62106(18) 0.9483(3) 0.0336(9) Uani 1 1 d . . . . .
H33 H 0.639307 0.661164 0.927220 0.040 Uiso 1 1 calc R . . . .
C38 C 0.4783(2) 0.9230(2) 0.5551(4) 0.0479(13) Uani 1 1 d . . . . .
H38 H 0.477791 0.959416 0.578542 0.057 Uiso 1 1 calc R . . . .
C15 C 0.75861(17) 0.7981(2) 0.7657(3) 0.0383(10) Uani 1 1 d . . . . .
H15A H 0.789814 0.779723 0.807203 0.057 Uiso 1 1 calc GR . . . .
H15B H 0.740355 0.803829 0.799510 0.057 Uiso 1 1 calc GR . . . .
H15C H 0.764774 0.834578 0.745414 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.5664(2) 0.9138(2) 0.6832(4) 0.0515(13) Uani 1 1 d D U . . .
H42 H 0.589039 0.880938 0.708639 0.062 Uiso 0.5 1 calc R . . A 1
H42A H 0.593631 0.885854 0.705526 0.062 Uiso 0.5 1 calc R . . B 2
C31 C 0.50953(16) 0.5931(2) 0.5333(3) 0.0381(10) Uani 1 1 d . . . . .
H31A H 0.501844 0.606873 0.470872 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.497122 0.619788 0.562403 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.494124 0.556386 0.527156 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.4316(2) 0.7269(2) 0.4141(3) 0.0495(12) Uani 1 1 d . . . . .
H46A H 0.426648 0.722336 0.468578 0.074 Uiso 1 1 calc GR . . . .
H46B H 0.434423 0.689827 0.390979 0.074 Uiso 1 1 calc GR . . . .
H46C H 0.403657 0.747024 0.364227 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.62064(17) 0.8904(2) 0.4048(3) 0.0381(10) Uani 1 1 d . . . . .
C45 C 0.47848(18) 0.7606(2) 0.4429(3) 0.0420(10) Uani 1 1 d . . . . .
H45 H 0.506462 0.738162 0.491279 0.050 Uiso 1 1 calc R . . . .
C32 C 0.58535(18) 0.54874(19) 0.5483(3) 0.0390(10) Uani 1 1 d . . . . .
H32A H 0.571242 0.511121 0.541299 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.620946 0.546581 0.587773 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.577254 0.563571 0.486338 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.4376(2) 0.9036(2) 0.4770(4) 0.0499(13) Uani 1 1 d . . . . .
H39 H 0.409243 0.926448 0.446861 0.060 Uiso 1 1 calc R . . . .
C22 C 0.6520(2) 0.94201(19) 0.4403(4) 0.0465(12) Uani 1 1 d . . . . .
H22A H 0.686141 0.930886 0.480832 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.641096 0.965105 0.476236 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.649344 0.963727 0.386871 0.070 Uiso 1 1 calc GR . . . .
C40 C 0.4378(2) 0.8516(2) 0.4425(3) 0.0493(12) Uani 1 1 d . . . . .
H40 H 0.409526 0.838899 0.387746 0.059 Uiso 1 1 calc R . . . .
C16 C 0.75885(15) 0.5520(2) 0.7644(3) 0.0372(10) Uani 1 1 d . . . . .
C21 C 0.6352(2) 0.8567(2) 0.3425(3) 0.0448(11) Uani 1 1 d . . . . .
H21A H 0.628243 0.878814 0.286647 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.616512 0.821591 0.323310 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.670210 0.848120 0.377760 0.067 Uiso 1 1 calc GR . . . .
C47 C 0.4858(2) 0.7664(3) 0.3576(4) 0.0536(13) Uani 1 1 d . . . . .
H47A H 0.458775 0.788175 0.308875 0.080 Uiso 1 1 calc GR . . . .
H47B H 0.486491 0.728945 0.333186 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.516740 0.785680 0.375972 0.080 Uiso 1 1 calc GR . . . .
C43 C 0.5591(2) 0.9331(2) 0.7645(4) 0.0602(15) Uani 1 1 d D . . . .
H43A H 0.535338 0.963897 0.743474 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.590348 0.946181 0.816268 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.546972 0.901639 0.786065 0.090 Uiso 1 1 calc GR . . . .
C51A C 0.6838(2) 0.7822(3) 0.9131(4) 0.0355(14) Uani 0.7 1 d . . . C 1
H51A H 0.698045 0.810648 0.889195 0.043 Uiso 0.7 1 calc R . . C 1
H51B H 0.691642 0.744289 0.898998 0.043 Uiso 0.7 1 calc R . . C 1
C34 C 0.69903(18) 0.6094(3) 0.9901(4) 0.0576(15) Uani 1 1 d . . . . .
H34A H 0.705645 0.570064 1.010523 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.717448 0.634106 1.044232 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.709027 0.616354 0.942727 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.56727(19) 0.9075(2) 0.3427(4) 0.0548(15) Uani 1 1 d . . . . .
H23A H 0.556964 0.931533 0.378658 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.546732 0.873806 0.321659 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.563895 0.928249 0.287864 0.082 Uiso 1 1 calc GR . . . .
C52 C 0.63091(19) 0.6547(2) 0.4142(3) 0.0448(11) Uani 1 1 d . . . . .
C53 C 0.6695(2) 0.6215(2) 0.4737(4) 0.0554(14) Uani 1 1 d . . . . .
H53 H 0.677661 0.618755 0.537828 0.066 Uiso 1 1 calc R . . . .
C56 C 0.6472(2) 0.6279(2) 0.2921(4) 0.0573(14) Uani 1 1 d . . . . .
H56 H 0.639073 0.630080 0.227952 0.069 Uiso 1 1 calc R . . . .
C50A C 0.7035(2) 0.7892(3) 1.0169(4) 0.0409(15) Uani 0.7 1 d . . . C 1
H50A H 0.724595 0.822972 1.040316 0.049 Uiso 0.7 1 calc R . . C 1
H50B H 0.722865 0.755888 1.051600 0.049 Uiso 0.7 1 calc R . . C 1
C48A C 0.6201(3) 0.8198(3) 0.9368(5) 0.0369(15) Uani 0.7 1 d . . . C 1
H48A H 0.586418 0.811334 0.923338 0.044 Uiso 0.7 1 calc R . . C 1
H48B H 0.623998 0.861009 0.934266 0.044 Uiso 0.7 1 calc R . . C 1
C57 C 0.6203(2) 0.6569(2) 0.3218(3) 0.0480(12) Uani 1 1 d . . . . .
H57 H 0.593605 0.679105 0.278280 0.058 Uiso 1 1 calc R . . . .
C58 C 0.6017(3) 0.6867(3) 0.4469(4) 0.0668(17) Uani 1 1 d . . . . .
H58A H 0.613261 0.678250 0.513346 0.100 Uiso 1 1 calc GR . . . .
H58B H 0.567195 0.675943 0.409653 0.100 Uiso 1 1 calc GR . . . .
H58C H 0.605107 0.727015 0.439479 0.100 Uiso 1 1 calc GR . . . .
C49A C 0.6574(3) 0.7958(4) 1.0291(5) 0.0460(17) Uani 0.7 1 d . . . C 1
H49A H 0.646604 0.759028 1.040908 0.055 Uiso 0.7 1 calc R . . C 1
H49B H 0.663823 0.821676 1.081511 0.055 Uiso 0.7 1 calc R . . C 1
C55 C 0.6855(2) 0.5956(3) 0.3520(5) 0.0663(17) Uani 1 1 d . . . . .
H55 H 0.704374 0.575618 0.330409 0.080 Uiso 1 1 calc R . . . .
C54 C 0.6965(2) 0.5924(3) 0.4433(5) 0.0685(18) Uani 1 1 d . . . . .
H54 H 0.723073 0.569795 0.486106 0.082 Uiso 1 1 calc R . . . .
C44B C 0.5774(5) 0.9648(8) 0.6381(14) 0.064(5) Uani 0.5 1 d D . . D 2
H44A H 0.581538 0.952102 0.585282 0.097 Uiso 0.5 1 calc GR . . D 2
H44B H 0.607455 0.983203 0.685023 0.097 Uiso 0.5 1 calc GR . . D 2
H44C H 0.550173 0.991495 0.615435 0.097 Uiso 0.5 1 calc GR . . D 2
C17A C 0.7230(3) 0.5063(3) 0.6961(6) 0.0363(17) Uani 0.6 1 d . . . E 1
H17A H 0.740200 0.470222 0.708017 0.054 Uiso 0.6 1 calc GR . . E 1
H17B H 0.711544 0.517728 0.630907 0.054 Uiso 0.6 1 calc GR . . E 1
H17C H 0.695044 0.502293 0.706796 0.054 Uiso 0.6 1 calc GR . . E 1
C18A C 0.7782(3) 0.5299(4) 0.8628(6) 0.051(2) Uani 0.6 1 d . . . E 1
H18A H 0.800666 0.557513 0.907905 0.077 Uiso 0.6 1 calc GR . . E 1
H18B H 0.795717 0.494557 0.869668 0.077 Uiso 0.6 1 calc GR . . E 1
H18C H 0.750983 0.523287 0.874926 0.077 Uiso 0.6 1 calc GR . . E 1
C19A C 0.7998(3) 0.5577(4) 0.7422(8) 0.055(3) Uani 0.6 1 d . . . E 1
H19A H 0.786707 0.570667 0.677216 0.083 Uiso 0.6 1 calc GR . . E 1
H19B H 0.815758 0.521198 0.749781 0.083 Uiso 0.6 1 calc GR . . E 1
H19C H 0.823694 0.585065 0.785056 0.083 Uiso 0.6 1 calc GR . . E 1
C18B C 0.8147(5) 0.5639(6) 0.8420(11) 0.056(3) Uani 0.4 1 d . . . E 2
H18D H 0.826606 0.597033 0.823634 0.084 Uiso 0.4 1 calc GR . . E 2
H18E H 0.834750 0.531241 0.846571 0.084 Uiso 0.4 1 calc GR . . E 2
H18F H 0.816681 0.570698 0.903044 0.084 Uiso 0.4 1 calc GR . . E 2
C17B C 0.7436(5) 0.5044(6) 0.8014(13) 0.061(4) Uani 0.4 1 d . . . E 2
H17D H 0.746775 0.514531 0.862302 0.091 Uiso 0.4 1 calc GR . . E 2
H17E H 0.764440 0.471814 0.809143 0.091 Uiso 0.4 1 calc GR . . E 2
H17F H 0.709506 0.494909 0.757252 0.091 Uiso 0.4 1 calc GR . . E 2
C19B C 0.7613(6) 0.5377(5) 0.6778(11) 0.057(4) Uani 0.4 1 d . . . E 2
H19D H 0.782296 0.504736 0.689907 0.085 Uiso 0.4 1 calc GR . . E 2
H19E H 0.774823 0.569597 0.660044 0.085 Uiso 0.4 1 calc GR . . E 2
H19F H 0.728374 0.529320 0.626585 0.085 Uiso 0.4 1 calc GR . . E 2
C49B C 0.6805(7) 0.8287(9) 1.0218(11) 0.055(4) Uani 0.3 1 d . U . C 2
H49C H 0.711248 0.806991 1.046731 0.066 Uiso 0.3 1 calc R . . C 2
H49D H 0.678241 0.846784 1.074274 0.066 Uiso 0.3 1 calc R . . C 2
C48B C 0.6379(9) 0.7945(12) 0.9636(15) 0.063(5) Uani 0.3 1 d . U . C 2
H48C H 0.641709 0.756803 0.992073 0.075 Uiso 0.3 1 calc R . . C 2
H48D H 0.608299 0.812233 0.959324 0.075 Uiso 0.3 1 calc R . . C 2
C51B C 0.6725(9) 0.8243(13) 0.8799(17) 0.084(5) Uani 0.3 1 d . U . C 2
H51C H 0.665088 0.840937 0.818658 0.101 Uiso 0.3 1 calc R . . C 2
H51D H 0.703454 0.802847 0.905457 0.101 Uiso 0.3 1 calc R . . C 2
C50B C 0.6751(9) 0.8695(12) 0.9491(16) 0.084(5) Uani 0.3 1 d . U . C 2
H50C H 0.703747 0.894581 0.970248 0.100 Uiso 0.3 1 calc R . . C 2
H50D H 0.644697 0.892007 0.924672 0.100 Uiso 0.3 1 calc R . . C 2
C44A C 0.5965(6) 0.9593(7) 0.6678(15) 0.067(5) Uani 0.5 1 d D U . D 1
H44D H 0.603467 0.947324 0.618131 0.101 Uiso 0.5 1 calc GR . . D 1
H44E H 0.627278 0.965146 0.726297 0.101 Uiso 0.5 1 calc GR . . D 1
H44F H 0.577921 0.994541 0.649322 0.101 Uiso 0.5 1 calc GR . . D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
-1 0 0 0.0690
1 0 0 0.0450
6 1 -5 0.0580
-5 -1 5 0.0840
0 -1 0 0.0410
1 7 0 0.0160
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 Dy1 P1 45.84(4) . 2_656 ?
P2 Dy1 P1 44.58(3) . 2_656 ?
P2 Dy1 P1 45.16(3) . . ?
O1 Dy1 P1 158.90(6) . 2_656 ?
O1 Dy1 P1 150.77(6) . . ?
O1 Dy1 P2 150.61(7) . . ?
O2 Dy1 P1 88.08(7) . 2_656 ?
O2 Dy1 P1 129.20(8) . . ?
O2 Dy1 P2 89.04(8) . . ?
O2 Dy1 O1 79.72(9) . . ?
N1 Dy1 P1 107.02(7) . . ?
N1 Dy1 P1 98.36(7) . 2_656 ?
N1 Dy1 P2 142.15(7) . . ?
N1 Dy1 O1 66.92(9) . . ?
N1 Dy1 O2 98.48(11) . . ?
N2 Dy1 P1 133.58(8) . 2_656 ?
N2 Dy1 P1 97.31(8) . . ?
N2 Dy1 P2 90.48(8) . . ?
N2 Dy1 O1 66.82(10) . . ?
N2 Dy1 O2 104.90(11) . . ?
N2 Dy1 N1 122.52(10) . . ?
K1 K1 Dy1 0(4) 2_656 2_656 ?
K1 K1 P1 0(10) 2_656 . ?
K1 K1 C26 0(10) 2_656 2_656 ?
K1 K1 C26 0(10) 2_656 . ?
K1 K1 C24 0(10) 2_656 . ?
K1 K1 C24 0(10) 2_656 2_656 ?
K1 K1 C25 0(10) 2_656 . ?
K1 K1 C25 0(10) 2_656 2_656 ?
K1 K1 C28 0(10) 2_656 . ?
K1 K1 C29 0(10) 2_656 2_656 ?
K1 K1 C29 0(10) 2_656 . ?
K1 K1 C27 0(10) 2_656 2_656 ?
K1 K1 C27 0(10) 2_656 . ?
P1 K1 Dy1 40.21(2) . 2_656 ?
C26 K1 Dy1 158.85(8) . 2_656 ?
C26 K1 Dy1 90.67(7) 2_656 2_656 ?
C26 K1 P1 126.38(8) 2_656 . ?
C26 K1 P1 118.94(8) . . ?
C26 K1 C26 109.86(15) . 2_656 ?
C26 K1 C24 146.45(11) . 2_656 ?
C26 K1 C24 146.45(11) 2_656 . ?
C26 K1 C24 46.18(10) 2_656 2_656 ?
C26 K1 C24 46.18(10) . . ?
C26 K1 C25 136.30(11) . 2_656 ?
C26 K1 C25 26.48(10) 2_656 2_656 ?
C26 K1 C25 26.48(10) . . ?
C26 K1 C25 136.30(11) 2_656 . ?
C26 K1 C28 101.78(11) 2_656 . ?
C26 K1 C28 45.30(11) . . ?
C26 K1 C29 53.41(11) . . ?
C26 K1 C29 53.41(11) 2_656 2_656 ?
C26 K1 C29 124.81(11) . 2_656 ?
C26 K1 C29 124.81(10) 2_656 . ?
C26 K1 C27 94.72(11) 2_656 . ?
C26 K1 C27 94.72(11) . 2_656 ?
C26 K1 C27 26.03(11) . . ?
C26 K1 C27 26.03(11) 2_656 2_656 ?
C24 K1 Dy1 49.00(7) 2_656 2_656 ?
C24 K1 Dy1 117.02(7) . 2_656 ?
C24 K1 P1 86.53(7) . . ?
C24 K1 P1 80.24(7) 2_656 . ?
C24 K1 C24 165.90(14) 2_656 . ?
C24 K1 C28 144.29(10) 2_656 . ?
C24 K1 C28 45.14(9) . . ?
C24 K1 C29 154.97(9) . 2_656 ?
C24 K1 C29 154.96(9) 2_656 . ?
C24 K1 C29 25.76(9) . . ?
C24 K1 C29 25.75(9) 2_656 2_656 ?
C25 K1 Dy1 64.46(7) 2_656 2_656 ?
C25 K1 Dy1 132.64(8) . 2_656 ?
C25 K1 P1 102.32(7) 2_656 . ?
C25 K1 P1 93.87(7) . . ?
C25 K1 C24 158.87(10) . 2_656 ?
C25 K1 C24 158.87(10) 2_656 . ?
C25 K1 C24 26.37(10) 2_656 2_656 ?
C25 K1 C24 26.37(10) . . ?
C25 K1 C25 162.77(14) 2_656 . ?
C25 K1 C28 53.24(10) . . ?
C25 K1 C28 117.92(10) 2_656 . ?
C25 K1 C29 46.09(10) 2_656 2_656 ?
C25 K1 C29 46.09(10) . . ?
C25 K1 C29 133.39(10) . 2_656 ?
C25 K1 C29 133.39(10) 2_656 . ?
C25 K1 C27 118.58(10) . 2_656 ?
C25 K1 C27 118.58(10) 2_656 . ?
C25 K1 C27 46.28(10) 2_656 2_656 ?
C25 K1 C27 46.28(10) . . ?
C28 K1 Dy1 137.15(8) . 2_656 ?
C28 K1 P1 127.82(8) . . ?
C28 K1 C29 25.53(9) . . ?
C28 K1 C29 152.03(11) . 2_656 ?
C29 K1 Dy1 63.49(7) 2_656 2_656 ?
C29 K1 Dy1 118.85(7) . 2_656 ?
C29 K1 P1 80.11(7) 2_656 . ?
C29 K1 P1 102.30(7) . . ?
C29 K1 C29 177.48(14) . 2_656 ?
C27 K1 Dy1 162.60(9) . 2_656 ?
C27 K1 Dy1 102.31(7) 2_656 2_656 ?
C27 K1 P1 125.40(8) 2_656 . ?
C27 K1 P1 138.78(7) . . ?
C27 K1 C24 140.49(10) . 2_656 ?
C27 K1 C24 53.33(10) 2_656 2_656 ?
C27 K1 C24 140.49(10) 2_656 . ?
C27 K1 C24 53.33(10) . . ?
C27 K1 C28 25.45(11) . . ?
C27 K1 C28 106.60(11) 2_656 . ?
C27 K1 C29 45.44(10) . . ?
C27 K1 C29 45.44(10) 2_656 2_656 ?
C27 K1 C29 132.10(11) . 2_656 ?
C27 K1 C29 132.10(11) 2_656 . ?
C27 K1 C27 89.48(15) . 2_656 ?
Dy1 P1 Dy1 125.78(4) . 2_656 ?
Dy1 P1 K1 95.58(3) . . ?
Dy1 P1 K1 94.29(3) 2_656 2_656 ?
Dy1 P1 K1 95.58(3) . 2_656 ?
Dy1 P1 K1 94.29(3) 2_656 . ?
K1 P1 K1 0.000(16) 2_656 . ?
P1 P1 Dy1 68.63(5) 2_656 . ?
P1 P1 Dy1 65.52(4) 2_656 2_656 ?
P1 P1 K1 69.59(2) 2_656 . ?
P1 P1 K1 69.59(2) 2_656 2_656 ?
P2 P1 Dy1 65.55(3) . 2_656 ?
P2 P1 Dy1 66.87(3) . . ?
P2 P1 K1 128.57(5) . . ?
P2 P1 K1 128.57(5) . 2_656 ?
P2 P1 P1 58.98(4) . 2_656 ?
Dy1 P2 Dy1 130.40(7) . 2_656 ?
P1 P2 Dy1 67.98(4) 2_656 2_656 ?
P1 P2 Dy1 69.88(4) 2_656 . ?
P1 P2 Dy1 69.88(4) . 2_656 ?
P1 P2 Dy1 67.98(4) . . ?
P1 P2 P1 62.04(7) . 2_656 ?
C1 O1 Dy1 119.08(19) . . ?
C1 O1 C13 115.0(3) . . ?
C13 O1 Dy1 118.6(2) . . ?
C51A O2 Dy1 122.8(3) . . ?
C51A O2 C48A 110.5(4) . . ?
C48A O2 Dy1 125.4(3) . . ?
C48B O2 Dy1 133.4(9) . . ?
C48B O2 C51B 101.6(13) . . ?
C51B O2 Dy1 125.0(9) . . ?
C2 N1 Dy1 120.8(2) . . ?
C2 N1 C24 112.3(3) . . ?
C24 N1 Dy1 126.4(2) . . ?
C12 N2 Dy1 122.6(3) . . ?
C12 N2 C36 113.4(3) . . ?
C36 N2 Dy1 123.7(2) . . ?
C2 C1 O1 114.1(3) . . ?
C6 C1 O1 121.2(3) . . ?
C6 C1 C2 124.6(4) . . ?
N1 C2 C3 125.5(3) . . ?
C1 C2 N1 119.0(3) . . ?
C1 C2 C3 115.4(3) . . ?
C8 C13 O1 121.1(3) . . ?
C8 C13 C12 125.1(3) . . ?
C12 C13 O1 113.8(3) . . ?
C13 C8 C7 118.7(3) . . ?
C13 C8 C9 116.5(4) . . ?
C9 C8 C7 124.8(3) . . ?
C36 C37 C42 120.9(4) . . ?
C38 C37 C36 118.3(5) . . ?
C38 C37 C42 120.7(4) . . ?
K1 C26 K1 0.0 2_656 . ?
K1 C26 H26 114.2 2_656 . ?
K1 C26 H26 114.2 . . ?
C25 C26 K1 77.5(2) . 2_656 ?
C25 C26 K1 77.5(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 K1 79.2(2) . 2_656 ?
C27 C26 K1 79.2(2) . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 120.9(4) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
K1 C24 K1 0.00(5) 2_656 . ?
N1 C24 K1 120.2(2) . . ?
N1 C24 K1 120.2(2) . 2_656 ?
C25 C24 K1 73.64(19) . . ?
C25 C24 K1 73.64(19) . 2_656 ?
C25 C24 N1 119.4(3) . . ?
C29 C24 K1 78.8(2) . 2_656 ?
C29 C24 K1 78.8(2) . . ?
C29 C24 N1 120.7(3) . . ?
C29 C24 C25 119.9(3) . . ?
C1 C6 C5 117.3(3) . . ?
C1 C6 C7 118.8(3) . . ?
C5 C6 C7 123.9(3) . . ?
K1 C25 K1 0.0 2_656 . ?
C26 C25 K1 76.0(2) . . ?
C26 C25 K1 76.0(2) . 2_656 ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C30 119.3(3) . . ?
C24 C25 K1 80.0(2) . 2_656 ?
C24 C25 K1 80.0(2) . . ?
C24 C25 C30 121.5(3) . . ?
C30 C25 K1 115.2(2) . 2_656 ?
C30 C25 K1 115.2(2) . . ?
N2 C12 C11 126.1(4) . . ?
C13 C12 N2 118.1(3) . . ?
C13 C12 C11 115.8(3) . . ?
K1 C28 K1 0.0 2_656 . ?
K1 C28 H28 117.8 2_656 . ?
K1 C28 H28 117.8 . . ?
C29 C28 K1 78.6(2) . 2_656 ?
C29 C28 K1 78.6(2) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 K1 75.2(2) . 2_656 ?
C27 C28 K1 75.2(2) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 121.9(4) . . ?
K1 C29 K1 0.00(5) 2_656 . ?
C24 C29 K1 75.5(2) . . ?
C24 C29 K1 75.5(2) . 2_656 ?
C24 C29 C33 121.0(3) . . ?
C28 C29 K1 75.9(2) . . ?
C28 C29 K1 75.9(2) . 2_656 ?
C28 C29 C24 118.5(4) . . ?
C28 C29 C33 120.5(3) . . ?
C33 C29 K1 121.4(3) . . ?
C33 C29 K1 121.4(3) . 2_656 ?
C37 C36 N2 119.2(4) . . ?
C37 C36 C41 120.1(4) . . ?
C41 C36 N2 120.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C16 121.8(3) . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 C16 119.7(3) . . ?
K1 C27 K1 0.0 2_656 . ?
K1 C27 H27 116.4 . . ?
K1 C27 H27 116.4 2_656 . ?
C26 C27 K1 74.8(2) . 2_656 ?
C26 C27 K1 74.8(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 K1 79.3(2) . 2_656 ?
C28 C27 K1 79.3(2) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C25 C30 H30 107.6 . . ?
C31 C30 C25 111.2(3) . . ?
C31 C30 H30 107.6 . . ?
C32 C30 C25 112.0(3) . . ?
C32 C30 H30 107.6 . . ?
C32 C30 C31 110.7(3) . . ?
C8 C7 C14 111.4(3) . . ?
C8 C7 C15 107.5(3) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 C14 111.9(3) . . ?
C6 C7 C15 109.7(3) . . ?
C14 C7 C15 108.1(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 H9 119.1 . . ?
C36 C41 C45 121.2(4) . . ?
C40 C41 C36 118.5(4) . . ?
C40 C41 C45 120.3(5) . . ?
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 . . ?
C11 C10 C20 121.1(4) . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 C20 119.7(4) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
C29 C33 H33 107.6 . . ?
C35 C33 C29 113.6(3) . . ?
C35 C33 H33 107.6 . . ?
C35 C33 C34 109.8(4) . . ?
C34 C33 C29 110.2(4) . . ?
C34 C33 H33 107.6 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.3 . . ?
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 . . ?
C37 C42 H42 104.6 . . ?
C37 C42 H42A 110.4 . . ?
C37 C42 C43 113.7(4) . . ?
C37 C42 C44B 101.7(7) . . ?
C37 C42 C44A 120.5(9) . . ?
C43 C42 H42 104.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 C44B 110.0(11) . . ?
C43 C42 C44A 107.2(10) . . ?
C44B C42 H42A 110.3 . . ?
C44A C42 H42 104.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C22 C20 C10 109.6(4) . . ?
C22 C20 C21 109.4(4) . . ?
C22 C20 C23 109.7(4) . . ?
C21 C20 C10 108.7(4) . . ?
C23 C20 C10 112.8(3) . . ?
C23 C20 C21 106.6(4) . . ?
C41 C45 C46 112.8(4) . . ?
C41 C45 H45 107.7 . . ?
C41 C45 C47 112.2(4) . . ?
C46 C45 H45 107.7 . . ?
C47 C45 C46 108.5(4) . . ?
C47 C45 H45 107.7 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C40 H40 119.2 . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40 119.2 . . ?
C4 C16 C17A 108.6(4) . . ?
C4 C16 C18B 107.6(6) . . ?
C18A C16 C4 110.7(5) . . ?
C18A C16 C17A 106.9(5) . . ?
C19A C16 C4 113.5(4) . . ?
C19A C16 C17A 106.9(6) . . ?
C19A C16 C18A 110.0(5) . . ?
C17B C16 C4 115.4(5) . . ?
C17B C16 C18B 105.1(9) . . ?
C17B C16 C19B 112.9(9) . . ?
C19B C16 C4 110.8(6) . . ?
C19B C16 C18B 104.2(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C51A H51A 110.6 . . ?
O2 C51A H51B 110.6 . . ?
O2 C51A C50A 105.9(5) . . ?
H51A C51A H51B 108.7 . . ?
C50A C51A H51A 110.6 . . ?
C50A C51A H51B 110.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C53 C52 C57 117.0(5) . . ?
C53 C52 C58 122.0(5) . . ?
C57 C52 C58 121.0(5) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(6) . . ?
C54 C53 H53 119.1 . . ?
C57 C56 H56 119.3 . . ?
C57 C56 C55 121.4(6) . . ?
C55 C56 H56 119.3 . . ?
C51A C50A H50A 110.8 . . ?
C51A C50A H50B 110.8 . . ?
C51A C50A C49A 105.0(5) . . ?
H50A C50A H50B 108.8 . . ?
C49A C50A H50A 110.8 . . ?
C49A C50A H50B 110.8 . . ?
O2 C48A H48A 111.6 . . ?
O2 C48A H48B 111.6 . . ?
O2 C48A C49A 100.6(5) . . ?
H48A C48A H48B 109.4 . . ?
C49A C48A H48A 111.6 . . ?
C49A C48A H48B 111.6 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 120.9(5) . . ?
C56 C57 H57 119.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50A C49A H49A 111.1 . . ?
C50A C49A H49B 111.1 . . ?
C48A C49A C50A 103.1(6) . . ?
C48A C49A H49A 111.1 . . ?
C48A C49A H49B 111.1 . . ?
H49A C49A H49B 109.1 . . ?
C56 C55 H55 120.6 . . ?
C54 C55 C56 118.8(6) . . ?
C54 C55 H55 120.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C42 C44B H44A 109.5 . . ?
C42 C44B H44B 109.5 . . ?
C42 C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C18A H18A 109.5 . . ?
C16 C18A H18B 109.5 . . ?
C16 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16 C19A H19A 109.5 . . ?
C16 C19A H19B 109.5 . . ?
C16 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16 C18B H18D 109.5 . . ?
C16 C18B H18E 109.5 . . ?
C16 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16 C19B H19D 109.5 . . ?
C16 C19B H19E 109.5 . . ?
C16 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
H49C C49B H49D 109.8 . . ?
C48B C49B H49C 112.2 . . ?
C48B C49B H49D 112.2 . . ?
C48B C49B C50B 97.8(17) . . ?
C50B C49B H49C 112.2 . . ?
C50B C49B H49D 112.2 . . ?
O2 C48B C49B 109.2(16) . . ?
O2 C48B H48C 109.8 . . ?
O2 C48B H48D 109.8 . . ?
C49B C48B H48C 109.8 . . ?
C49B C48B H48D 109.8 . . ?
H48C C48B H48D 108.3 . . ?
O2 C51B H51C 111.4 . . ?
O2 C51B H51D 111.4 . . ?
O2 C51B C50B 101.8(16) . . ?
H51C C51B H51D 109.3 . . ?
C50B C51B H51C 111.4 . . ?
C50B C51B H51D 111.4 . . ?
C49B C50B C51B 94(2) . . ?
C49B C50B H50C 112.9 . . ?
C49B C50B H50D 112.9 . . ?
C51B C50B H50C 112.9 . . ?
C51B C50B H50D 112.9 . . ?
H50C C50B H50D 110.3 . . ?
C42 C44A H44D 109.5 . . ?
C42 C44A H44E 109.5 . . ?
C42 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
Dy1 P1 2.8251(11) . ?
Dy1 P1 2.8908(10) 2_656 ?
Dy1 P2 2.8025(8) . ?
Dy1 O1 2.444(2) . ?
Dy1 O2 2.358(3) . ?
Dy1 N1 2.334(3) . ?
Dy1 N2 2.289(3) . ?
K1 K1 0.000(3) 2_656 ?
K1 P1 3.1934(16) . ?
K1 C26 3.033(4) . ?
K1 C26 3.033(4) 2_656 ?
K1 C24 3.132(3) . ?
K1 C24 3.131(3) 2_656 ?
K1 C25 3.051(3) . ?
K1 C25 3.051(3) 2_656 ?
K1 C28 3.138(4) . ?
K1 C29 3.173(4) . ?
K1 C29 3.173(4) 2_656 ?
K1 C27 3.088(4) . ?
K1 C27 3.088(4) 2_656 ?
P1 P1 2.227(2) 2_656 ?
P1 P2 2.1608(18) . ?
O1 C1 1.399(5) . ?
O1 C13 1.403(4) . ?
O2 C51A 1.413(7) . ?
O2 C48A 1.493(7) . ?
O2 C48B 1.44(2) . ?
O2 C51B 1.45(2) . ?
N1 C2 1.391(4) . ?
N1 C24 1.420(4) . ?
N2 C12 1.390(5) . ?
N2 C36 1.428(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.375(5) . ?
C2 C3 1.402(5) . ?
C13 C8 1.375(5) . ?
C13 C12 1.386(6) . ?
C8 C7 1.525(6) . ?
C8 C9 1.394(5) . ?
C37 C36 1.406(6) . ?
C37 C38 1.399(7) . ?
C37 C42 1.511(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(5) . ?
C26 C27 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C5 C4 1.393(5) . ?
C24 C25 1.412(5) . ?
C24 C29 1.406(5) . ?
C6 C7 1.522(5) . ?
C25 C30 1.524(5) . ?
C12 C11 1.398(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(5) . ?
C28 C27 1.372(6) . ?
C29 C33 1.519(6) . ?
C36 C41 1.408(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 C16 1.530(6) . ?
C27 H27 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.520(6) . ?
C30 C32 1.520(5) . ?
C7 C14 1.530(5) . ?
C7 C15 1.548(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(6) . ?
C41 C45 1.501(6) . ?
C41 C40 1.395(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 C20 1.541(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.511(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.512(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42 1.0000 . ?
C42 H42A 1.0000 . ?
C42 C43 1.523(6) . ?
C42 C44B 1.541(8) . ?
C42 C44A 1.534(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.533(7) . ?
C20 C22 1.501(7) . ?
C20 C21 1.529(6) . ?
C20 C23 1.528(7) . ?
C45 H45 1.0000 . ?
C45 C47 1.521(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.359(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C40 H40 0.9500 . ?
C16 C17A 1.570(9) . ?
C16 C18A 1.506(9) . ?
C16 C19A 1.502(8) . ?
C16 C18B 1.606(14) . ?
C16 C17B 1.469(14) . ?
C16 C19B 1.491(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C50A 1.501(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C52 C53 1.372(8) . ?
C52 C57 1.376(7) . ?
C52 C58 1.478(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.360(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.350(8) . ?
C56 C55 1.357(9) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C49A 1.564(10) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.496(10) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C54 1.356(9) . ?
C54 H54 0.9500 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 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 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C48B 1.45(3) . ?
C49B C50B 1.48(3) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C50B 1.53(3) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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
Dy1 O1 C1 C2 3.6(4) . . . . ?
Dy1 O1 C1 C6 -179.9(2) . . . . ?
Dy1 O1 C13 C8 -179.7(3) . . . . ?
Dy1 O1 C13 C12 -1.3(4) . . . . ?
Dy1 O2 C51A C50A -147.7(4) . . . . ?
Dy1 O2 C48A C49A 130.4(5) . . . . ?
Dy1 O2 C48B C49B 178.7(11) . . . . ?
Dy1 O2 C51B C50B 146.4(13) . . . . ?
Dy1 N1 C2 C1 -1.6(4) . . . . ?
Dy1 N1 C2 C3 -179.8(3) . . . . ?
Dy1 N1 C24 K1 5.4(4) . . . 2_656 ?
Dy1 N1 C24 K1 5.4(4) . . . . ?
Dy1 N1 C24 C25 92.7(4) . . . . ?
Dy1 N1 C24 C29 -89.4(4) . . . . ?
Dy1 N2 C12 C13 -0.8(5) . . . . ?
Dy1 N2 C12 C11 178.7(3) . . . . ?
Dy1 N2 C36 C37 89.6(4) . . . . ?
Dy1 N2 C36 C41 -90.9(4) . . . . ?
K1 C26 C25 K1 0.000(1) 2_656 . . . ?
K1 C26 C25 K1 0.000(1) . . . 2_656 ?
K1 C26 C25 C24 69.9(3) . . . . ?
K1 C26 C25 C24 69.9(3) 2_656 . . . ?
K1 C26 C25 C30 -111.3(3) 2_656 . . . ?
K1 C26 C25 C30 -111.3(3) . . . . ?
K1 C26 C27 K1 0.000(1) . . . 2_656 ?
K1 C26 C27 K1 0.000(1) 2_656 . . . ?
K1 C26 C27 C28 -68.0(4) . . . . ?
K1 C26 C27 C28 -68.0(4) 2_656 . . . ?
K1 C24 C25 K1 0.000(0) 2_656 . . . ?
K1 C24 C25 K1 0.000(0) . . . 2_656 ?
K1 C24 C25 C26 -67.7(3) . . . . ?
K1 C24 C25 C26 -67.7(3) 2_656 . . . ?
K1 C24 C25 C30 113.5(3) . . . . ?
K1 C24 C25 C30 113.5(3) 2_656 . . . ?
K1 C24 C29 K1 0.000(1) . . . 2_656 ?
K1 C24 C29 K1 0.000(1) 2_656 . . . ?
K1 C24 C29 C28 64.7(3) 2_656 . . . ?
K1 C24 C29 C28 64.7(3) . . . . ?
K1 C24 C29 C33 -118.2(3) 2_656 . . . ?
K1 C24 C29 C33 -118.2(3) . . . . ?
K1 C25 C30 C31 -20.0(4) . . . . ?
K1 C25 C30 C31 -20.0(4) 2_656 . . . ?
K1 C25 C30 C32 -144.5(3) . . . . ?
K1 C25 C30 C32 -144.5(3) 2_656 . . . ?
K1 C28 C29 K1 0.0 2_656 . . . ?
K1 C28 C29 K1 0.0 . . . 2_656 ?
K1 C28 C29 C24 -64.5(3) . . . . ?
K1 C28 C29 C24 -64.5(3) 2_656 . . . ?
K1 C28 C29 C33 118.4(3) 2_656 . . . ?
K1 C28 C29 C33 118.4(3) . . . . ?
K1 C28 C27 K1 0.000(1) 2_656 . . . ?
K1 C28 C27 K1 0.000(1) . . . 2_656 ?
K1 C28 C27 C26 65.5(3) 2_656 . . . ?
K1 C28 C27 C26 65.5(3) . . . . ?
K1 C29 C33 C35 53.7(4) . . . . ?
K1 C29 C33 C35 53.7(4) 2_656 . . . ?
K1 C29 C33 C34 177.5(3) 2_656 . . . ?
K1 C29 C33 C34 177.5(3) . . . . ?
O1 C1 C2 N1 -1.4(5) . . . . ?
O1 C1 C2 C3 177.0(3) . . . . ?
O1 C1 C6 C5 -177.2(3) . . . . ?
O1 C1 C6 C7 3.0(5) . . . . ?
O1 C13 C8 C7 -4.0(5) . . . . ?
O1 C13 C8 C9 177.0(3) . . . . ?
O1 C13 C12 N2 1.3(5) . . . . ?
O1 C13 C12 C11 -178.2(3) . . . . ?
O2 C51A C50A C49A 4.9(7) . . . . ?
O2 C48A C49A C50A 36.8(7) . . . . ?
O2 C51B C50B C49B 55(2) . . . . ?
N1 C2 C3 C4 178.3(4) . . . . ?
N1 C24 C25 K1 -115.9(3) . . . 2_656 ?
N1 C24 C25 K1 -115.9(3) . . . . ?
N1 C24 C25 C26 176.3(3) . . . . ?
N1 C24 C25 C30 -2.4(5) . . . . ?
N1 C24 C29 K1 118.6(3) . . . 2_656 ?
N1 C24 C29 K1 118.6(3) . . . . ?
N1 C24 C29 C28 -176.7(3) . . . . ?
N1 C24 C29 C33 0.4(5) . . . . ?
N2 C12 C11 C10 -178.0(4) . . . . ?
N2 C36 C41 C45 -4.3(5) . . . . ?
N2 C36 C41 C40 179.5(4) . . . . ?
C1 O1 C13 C8 -29.7(5) . . . . ?
C1 O1 C13 C12 148.7(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 C7 C8 -33.7(4) . . . . ?
C1 C6 C7 C14 -156.8(3) . . . . ?
C1 C6 C7 C15 83.2(4) . . . . ?
C2 N1 C24 K1 -166.2(2) . . . 2_656 ?
C2 N1 C24 K1 -166.2(2) . . . . ?
C2 N1 C24 C25 -78.8(4) . . . . ?
C2 N1 C24 C29 99.0(4) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C2 C3 C4 C16 -178.7(4) . . . . ?
C13 O1 C1 C2 -146.3(3) . . . . ?
C13 O1 C1 C6 30.3(4) . . . . ?
C13 C8 C7 C6 34.1(4) . . . . ?
C13 C8 C7 C14 157.5(3) . . . . ?
C13 C8 C7 C15 -84.2(4) . . . . ?
C13 C8 C9 C10 0.7(6) . . . . ?
C13 C12 C11 C10 1.6(6) . . . . ?
C8 C13 C12 N2 179.7(3) . . . . ?
C8 C13 C12 C11 0.1(6) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C10 C20 -178.7(4) . . . . ?
C37 C36 C41 C45 175.2(4) . . . . ?
C37 C36 C41 C40 -0.9(6) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C26 C25 C30 C31 67.6(5) . . . . ?
C26 C25 C30 C32 -56.8(5) . . . . ?
C5 C6 C7 C8 146.6(4) . . . . ?
C5 C6 C7 C14 23.5(5) . . . . ?
C5 C6 C7 C15 -96.5(4) . . . . ?
C5 C4 C16 C17A -121.1(5) . . . . ?
C5 C4 C16 C18A 121.9(5) . . . . ?
C5 C4 C16 C19A -2.3(7) . . . . ?
C5 C4 C16 C18B 57.7(7) . . . . ?
C5 C4 C16 C17B 174.6(9) . . . . ?
C5 C4 C16 C19B -55.6(8) . . . . ?
C24 N1 C2 C1 170.5(3) . . . . ?
C24 N1 C2 C3 -7.7(5) . . . . ?
C24 C25 C30 C31 -113.6(4) . . . . ?
C24 C25 C30 C32 121.9(4) . . . . ?
C24 C29 C33 C35 145.0(4) . . . . ?
C24 C29 C33 C34 -91.2(5) . . . . ?
C6 C1 C2 N1 -177.8(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C5 C4 C3 -0.4(6) . . . . ?
C6 C5 C4 C16 178.2(4) . . . . ?
C25 C26 C27 K1 68.2(3) . . . . ?
C25 C26 C27 K1 68.2(3) . . . 2_656 ?
C25 C26 C27 C28 0.2(6) . . . . ?
C25 C24 C29 K1 -63.5(3) . . . 2_656 ?
C25 C24 C29 K1 -63.5(3) . . . . ?
C25 C24 C29 C28 1.1(5) . . . . ?
C25 C24 C29 C33 178.3(3) . . . . ?
C12 N2 C36 C37 -84.1(4) . . . . ?
C12 N2 C36 C41 95.5(4) . . . . ?
C12 C13 C8 C7 177.8(4) . . . . ?
C12 C13 C8 C9 -1.2(6) . . . . ?
C12 C11 C10 C9 -2.1(6) . . . . ?
C12 C11 C10 C20 177.6(4) . . . . ?
C28 C29 C33 C35 -37.9(5) . . . . ?
C28 C29 C33 C34 85.9(5) . . . . ?
C29 C24 C25 K1 66.2(3) . . . 2_656 ?
C29 C24 C25 K1 66.2(3) . . . . ?
C29 C24 C25 C26 -1.5(5) . . . . ?
C29 C24 C25 C30 179.7(3) . . . . ?
C29 C28 C27 K1 -66.1(4) . . . . ?
C29 C28 C27 K1 -66.1(4) . . . 2_656 ?
C29 C28 C27 C26 -0.6(6) . . . . ?
C36 N2 C12 C13 172.9(3) . . . . ?
C36 N2 C12 C11 -7.5(6) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C36 C37 C42 C43 -124.4(5) . . . . ?
C36 C37 C42 C44B 117.3(10) . . . . ?
C36 C37 C42 C44A 106.2(11) . . . . ?
C36 C41 C45 C46 136.8(4) . . . . ?
C36 C41 C45 C47 -100.2(5) . . . . ?
C36 C41 C40 C39 -0.5(7) . . . . ?
C3 C4 C16 C17A 57.4(5) . . . . ?
C3 C4 C16 C18A -59.6(6) . . . . ?
C3 C4 C16 C19A 176.2(6) . . . . ?
C3 C4 C16 C18B -123.8(7) . . . . ?
C3 C4 C16 C17B -6.9(10) . . . . ?
C3 C4 C16 C19B 122.9(7) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C5 C6 C7 -179.4(3) . . . . ?
C27 C26 C25 K1 -69.1(3) . . . . ?
C27 C26 C25 K1 -69.1(3) . . . 2_656 ?
C27 C26 C25 C24 0.8(6) . . . . ?
C27 C26 C25 C30 179.6(4) . . . . ?
C27 C28 C29 K1 64.4(4) . . . . ?
C27 C28 C29 K1 64.4(4) . . . 2_656 ?
C27 C28 C29 C24 -0.1(6) . . . . ?
C27 C28 C29 C33 -177.2(4) . . . . ?
C7 C8 C9 C10 -178.2(4) . . . . ?
C11 C10 C20 C22 110.6(5) . . . . ?
C11 C10 C20 C21 -129.9(4) . . . . ?
C11 C10 C20 C23 -11.9(6) . . . . ?
C9 C8 C7 C6 -147.0(4) . . . . ?
C9 C8 C7 C14 -23.6(5) . . . . ?
C9 C8 C7 C15 94.6(4) . . . . ?
C9 C10 C20 C22 -69.7(5) . . . . ?
C9 C10 C20 C21 49.8(6) . . . . ?
C9 C10 C20 C23 167.8(4) . . . . ?
C38 C37 C36 N2 -178.5(3) . . . . ?
C38 C37 C36 C41 1.9(6) . . . . ?
C38 C37 C42 C43 58.2(6) . . . . ?
C38 C37 C42 C44B -60.1(11) . . . . ?
C38 C37 C42 C44A -71.2(12) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C42 C37 C36 N2 4.0(5) . . . . ?
C42 C37 C36 C41 -175.6(4) . . . . ?
C42 C37 C38 C39 176.0(4) . . . . ?
C45 C41 C40 C39 -176.8(4) . . . . ?
C40 C41 C45 C46 -47.1(6) . . . . ?
C40 C41 C45 C47 75.9(6) . . . . ?
C51A O2 C48A C49A -36.6(7) . . . . ?
C51A C50A C49A C48A -26.9(8) . . . . ?
C52 C53 C54 C55 -0.1(9) . . . . ?
C53 C52 C57 C56 -0.6(7) . . . . ?
C56 C55 C54 C53 -0.5(9) . . . . ?
C48A O2 C51A C50A 19.7(7) . . . . ?
C57 C52 C53 C54 0.6(8) . . . . ?
C57 C56 C55 C54 0.5(9) . . . . ?
C58 C52 C53 C54 -179.6(5) . . . . ?
C58 C52 C57 C56 179.7(5) . . . . ?
C55 C56 C57 C52 0.0(8) . . . . ?
C48B O2 C51B C50B -32(2) . . . . ?
C48B C49B C50B C51B -54(2) . . . . ?
C51B O2 C48B C49B -3(3) . . . . ?
C50B C49B C48B O2 38(2) . . . . ?
