#------------------------------------------------------------------------------
#$Date: 2022-04-03 00:50:59 +0200 (dom 03 de abr de 2022) $
#$Revision: 274223 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709921.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_7709921
loop_
_publ_author_name
'Rice, Natalie T.'
'Popov, Ivan A.'
'Carlson, Rebbeca'
'Greer, Samuel M.'
'Boggiano, Andrew C.'
'Stein, Benjamin William'
'Bacsa, John'
'Batista, Enrique R.'
'Yang, Ping'
'La Pierre, Henry Storms'
_publ_section_title
;
 Spectroscopic and Electrochemical Characterization of a Pr4+
 Imidophosphorane Complex and the Redox Chemistry of Nd3+ and Dy3+
 Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00758D
_journal_year                    2022
_chemical_formula_moiety         'C60 H138 Dy K N16 O P4'
_chemical_formula_sum            'C60 H138 Dy K N16 O P4'
_chemical_formula_weight         1425.34
_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             2020-09-07
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.07.30 svn.rde3f2a17 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-10-07 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4405(10)
_cell_length_b                   15.8568(7)
_cell_length_c                   25.4452(16)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.37
_cell_volume                     8236.7(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            167230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.349
_diffrn_reflns_theta_min         2.037
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0918 after correction.
The Ratio of minimum to maximum transmission is 0.6506.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       prism
_exptl_crystal_F_000             3052
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.275
_refine_diff_density_max         2.454
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         19958
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0401
_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)+(0.0346P)²+29.1972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18518
_reflns_number_total             19958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00758d2.cif
_cod_data_source_block           ntr-04-086_130k
_cod_database_code               7709921
_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   0.756
_shelx_estimated_absorpt_t_min   0.671
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30
 1.5202 with sigma of 0.002
 C31-C29
 2.3753 with sigma of 0.002
 O1-C29
 1.42 with sigma of 0.01
 C31-C32
 1.52 with sigma of 0.01
 O1-C31
 1.42 with sigma of 0.01
 O1-C30 = O1-C32
 2.3917 with sigma of 0.01
 C5-H5C \\sim C5-H5B \\sim C6-H6C \\sim C22-H22C \\sim C22-H22B \\sim C23-H23B
\\sim C24-H24C \\sim C18-
 H18C \\sim C20-H20B
 with sigma of 0.0002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uiso(H6B) = Uiso(H6A)
Uiso(H26B) = Uiso(H26A) = Uiso(H26C)
4. Rigid body (RIGU) restrains
 C1, N1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C1, C2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C2, N2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C3, C5
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C3, C6
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 N1, C3
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C3, C4
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C15, H6C
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 N6, H6C
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C7, C10
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C7, C9
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C7, C8
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 N2, C7
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C11, C12
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C13, C14
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 N5, C15
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 H20C, C21, H23C, H24A, H22C, N6
 with sigma for 1-2 distances of 0.0006 and sigma for 1-3 distances of 0.0006
 C29, C30
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O1, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C32
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O1, C31
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5. Others
 Fixed Sof: C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 O1(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B)
6.b Secondary CH2 refined with riding coordinates and stretchable bonds:
 C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B),
 C16(H16A,H16B), C27(H27A,H27B), C25(H25A,H25B)
6.c Idealised Me refined with riding coordinates and stretchable bonds:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C)
;
_smtbx_masks_void_probe_radius   0.6
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone'
_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
C1 C 0.31596(17) 0.41634(16) 0.18935(13) 0.0414(6) Uani 1 1 d . . . . .
H1A H 0.3472(9) 0.3893(8) 0.1804(3) 0.050 Uiso 1 1 calc R U . . .
H1B H 0.2753(11) 0.3933(7) 0.1670(6) 0.050 Uiso 1 1 calc R U . . .
C2 C 0.33168(14) 0.40639(15) 0.25253(13) 0.0369(5) Uani 1 1 d . . . . .
H2A H 0.2892(10) 0.4124(2) 0.2599(2) 0.044 Uiso 1 1 calc R U . . .
H2B H 0.3528(5) 0.3472(14) 0.2676(4) 0.044 Uiso 1 1 calc R U . . .
C3 C 0.30732(11) 0.53089(15) 0.11987(10) 0.0292(3) Uani 1 1 d . . . . .
C4 C 0.24468(16) 0.4897(2) 0.07597(13) 0.0471(7) Uani 1 1 d . . . . .
H4A H 0.2312(4) 0.5179(7) 0.0389(8) 0.052(11) Uiso 1 1 calc R . . . .
H4B H 0.2102(8) 0.4946(2) 0.0894(3) 0.067(13) Uiso 1 1 calc R . . . .
H4C H 0.2529(2) 0.4306(13) 0.07169(17) 0.065(13) Uiso 1 1 calc R . . . .
C5 C 0.30120(13) 0.62596(16) 0.11233(10) 0.0334(4) Uani 1 1 d D . . . .
H5A H 0.34228(15) 0.65120(17) 0.13359(11) 0.106(19) Uiso 1 1 calc R . . . .
H5B H 0.27059(14) 0.64620(17) 0.12583(11) 0.054(11) Uiso 1 1 calc DR . . . .
H5C H 0.28692(13) 0.63949(16) 0.07290(13) 0.061(12) Uiso 1 1 calc DR . . . .
C6 C 0.36626(18) 0.5014(2) 0.10834(17) 0.0519(8) Uani 1 1 d D . . . .
H6A H 0.40451(19) 0.5288(2) 0.13410(17) 0.078 Uiso 1 1 calc R U . . .
H6B H 0.35891(18) 0.5147(2) 0.07004(18) 0.078 Uiso 1 1 calc R U . . .
H6C H 0.37140(18) 0.4426(3) 0.11384(17) 0.078 Uiso 1 1 calc DR U . . .
C7 C 0.40468(12) 0.47310(17) 0.34506(11) 0.0340(4) Uani 1 1 d . . . . .
C8 C 0.44640(18) 0.5511(2) 0.37063(13) 0.0524(8) Uani 1 1 d . . . . .
H8A H 0.4166(7) 0.6048(13) 0.3592(3) 0.079 Uiso 1 1 calc R U . . .
H8B H 0.4823(9) 0.5563(3) 0.3546(4) 0.079 Uiso 1 1 calc R U . . .
H8C H 0.4690(6) 0.5457(3) 0.4157(11) 0.079 Uiso 1 1 calc R U . . .
C9 C 0.35199(15) 0.4644(3) 0.36753(15) 0.0538(9) Uani 1 1 d . . . . .
H9A H 0.3722(5) 0.4591(3) 0.4089(11) 0.081 Uiso 1 1 calc R U . . .
H9B H 0.3260(7) 0.4150(13) 0.3510(4) 0.081 Uiso 1 1 calc R U . . .
H9C H 0.3243(7) 0.5135(13) 0.3569(3) 0.081 Uiso 1 1 calc R U . . .
C10 C 0.45232(19) 0.3976(3) 0.36829(17) 0.0591(10) Uani 1 1 d . . . . .
H10A H 0.4866(10) 0.4028(3) 0.3560(4) 0.089 Uiso 1 1 calc R U . . .
H10B H 0.4293(6) 0.3466(14) 0.3539(4) 0.089 Uiso 1 1 calc R U . . .
H10C H 0.4702(5) 0.3972(3) 0.4092(11) 0.089 Uiso 1 1 calc R U . . .
C11 C 0.24166(11) 0.59232(17) 0.24028(13) 0.0354(5) Uani 1 1 d . . . . .
H11A H 0.23830(14) 0.59083(18) 0.2745(9) 0.043 Uiso 1 1 calc R U . . .
H11B H 0.23715(16) 0.5389(14) 0.2267(4) 0.043 Uiso 1 1 calc R U . . .
C12 C 0.18572(15) 0.6452(3) 0.19812(17) 0.0547(8) Uani 1 1 d . . . . .
H12A H 0.1438(10) 0.6228(6) 0.19572(19) 0.082 Uiso 1 1 calc R U . . .
H12B H 0.18633(15) 0.6430(3) 0.1597(10) 0.082 Uiso 1 1 calc R U . . .
H12C H 0.19085(19) 0.7040(15) 0.2117(4) 0.082 Uiso 1 1 calc R U . . .
C13 C 0.32183(15) 0.70738(19) 0.2739(2) 0.0539(8) Uani 1 1 d . . . . .
H13A H 0.2953(8) 0.7481(13) 0.2436(10) 0.065 Uiso 1 1 calc R U . . .
H13B H 0.3687(14) 0.7194(4) 0.2839(3) 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3085(2) 0.7220(3) 0.3280(2) 0.0774(12) Uani 1 1 d . . . . .
H14A H 0.322390 0.779048 0.342837 0.116 Uiso 1 1 calc R U . . .
H14B H 0.333025 0.680634 0.357755 0.116 Uiso 1 1 calc R U . . .
H14C H 0.261523 0.715601 0.317781 0.116 Uiso 1 1 calc R U . . .
C15 C 0.66631(12) 0.81126(19) 0.48003(11) 0.0361(5) Uani 1 1 d . . . . .
H15A H 0.6905(6) 0.7588(12) 0.4985(5) 0.027(7) Uiso 1 1 calc R . . . .
H15B H 0.6732(2) 0.8541(10) 0.5108(7) 0.046(10) Uiso 1 1 calc R . . . .
C16 C 0.68967(11) 0.84480(18) 0.43593(12) 0.0346(5) Uani 1 1 d . . . . .
H16A H 0.7267(11) 0.8793(10) 0.4537(5) 0.067(13) Uiso 1 1 calc R . . . .
H16B H 0.7001(3) 0.8004(13) 0.4168(6) 0.057(12) Uiso 1 1 calc R . . . .
C17 C 0.56528(12) 0.74222(15) 0.47695(9) 0.0296(4) Uani 1 1 d . . . . .
C19 C 0.58607(19) 0.7728(2) 0.53969(12) 0.0484(7) Uani 1 1 d . . . . .
H19A H 0.632513 0.760073 0.562312 0.073 Uiso 1 1 calc R U . . .
H19B H 0.559732 0.744024 0.556779 0.073 Uiso 1 1 calc R U . . .
H19C H 0.579143 0.833844 0.539805 0.073 Uiso 1 1 calc R U . . .
C21 C 0.64547(11) 0.94073(17) 0.35056(10) 0.0319(5) Uani 1 1 d . . . . .
C22 C 0.58192(14) 0.98192(19) 0.30908(11) 0.0386(5) Uani 1 1 d D . . . .
H22A H 0.59037(14) 1.0162(2) 0.28269(13) 0.051(11) Uiso 1 1 calc R . . . .
H22B H 0.56468(14) 1.0152(2) 0.33015(12) 0.050(11) Uiso 1 1 calc DR . . . .
H22C H 0.55142(15) 0.9398(2) 0.28876(12) 0.037(9) Uiso 1 1 calc DR . . . .
C23 C 0.69606(15) 1.0109(2) 0.38070(14) 0.0458(7) Uani 1 1 d D . . . .
H23A H 0.69409(15) 1.0521(2) 0.35336(15) 0.083(16) Uiso 1 1 calc R . . . .
H23B H 0.73844(18) 0.9874(2) 0.39723(14) 0.051(11) Uiso 1 1 calc DR . . . .
H23C H 0.68648(15) 1.0359(2) 0.40990(15) 0.039(9) Uiso 1 1 calc R . . . .
C24 C 0.67064(15) 0.8826(3) 0.31569(14) 0.0500(8) Uani 1 1 d D . . . .
H24A H 0.71501(18) 0.8694(3) 0.33806(14) 0.075 Uiso 1 1 calc R U . . .
H24B H 0.66658(15) 0.9103(3) 0.28159(15) 0.075 Uiso 1 1 calc R U . . .
H24C H 0.64574(16) 0.8325(3) 0.30610(14) 0.075 Uiso 1 1 calc DR U . . .
C26 C 0.39623(14) 0.9409(2) 0.36654(16) 0.0458(7) Uani 1 1 d . . . . .
H26A H 0.3571(11) 0.9333(3) 0.3366(8) 0.084(9) Uiso 1 1 calc R . . . .
H26B H 0.39726(14) 0.9920(14) 0.3824(5) 0.084(9) Uiso 1 1 calc R . . . .
H26C H 0.4023(2) 0.9006(11) 0.3932(8) 0.084(9) Uiso 1 1 calc R . . . .
C27 C 0.53729(13) 0.96786(15) 0.44259(10) 0.0310(4) Uani 1 1 d . . . . .
H27A H 0.5813(10) 0.9473(5) 0.4697(6) 0.034(8) Uiso 1 1 calc R . . . .
H27B H 0.5070(7) 0.9602(2) 0.4618(4) 0.028(7) Uiso 1 1 calc R . . . .
C28 C 0.54213(18) 1.06215(18) 0.43189(15) 0.0469(7) Uani 1 1 d . . . . .
H28A H 0.556097 1.092794 0.468522 0.070 Uiso 1 1 calc R U . . .
H28B H 0.499216 1.083041 0.404840 0.070 Uiso 1 1 calc R U . . .
H28C H 0.574169 1.070945 0.415475 0.070 Uiso 1 1 calc R U . . .
K1 K 0.500000 0.46847(4) 0.250000 0.02972(13) Uani 1 2 d S T P . .
N1 N 0.42282(8) 0.61074(11) 0.24333(8) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.31594(9) 0.50619(12) 0.17868(9) 0.0280(3) Uani 1 1 d . . . . .
N3 N 0.37752(10) 0.47326(12) 0.28116(9) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.30697(8) 0.62248(11) 0.25032(9) 0.0266(3) Uani 1 1 d . . . . .
N5 N 0.52886(8) 0.78741(11) 0.32814(7) 0.0216(3) Uani 1 1 d . . . . .
N6 N 0.59724(9) 0.79381(12) 0.44813(7) 0.0257(3) Uani 1 1 d . . . . .
N7 N 0.63410(8) 0.89343(12) 0.39571(8) 0.0238(3) Uani 1 1 d . . . . .
N8 N 0.51420(8) 0.91588(11) 0.39036(7) 0.0224(3) Uani 1 1 d . . . . .
P1 P 0.36226(2) 0.56257(3) 0.23912(2) 0.01994(8) Uani 1 1 d . . . . .
P2 P 0.56276(2) 0.84054(3) 0.38251(2) 0.01700(8) Uani 1 1 d . . . . .
Dy1 Dy 0.500000 0.70685(2) 0.250000 0.01233(3) Uani 1 2 d S T P . .
C18 C 0.58650(16) 0.65055(18) 0.47794(13) 0.0427(6) Uani 1 1 d D . . . .
H18A H 0.63258(18) 0.64721(18) 0.49590(14) 0.064 Uiso 1 1 calc R U . . .
H18B H 0.57138(16) 0.63015(18) 0.43979(15) 0.064 Uiso 1 1 calc R U . . .
H18C H 0.56864(16) 0.61769(19) 0.49874(14) 0.064 Uiso 1 1 calc DR U . . .
C20 C 0.49121(13) 0.74820(18) 0.44571(12) 0.0371(5) Uani 1 1 d D . . . .
H20A H 0.47186(14) 0.7078(2) 0.46094(13) 0.056 Uiso 1 1 calc R U . . .
H20B H 0.47827(13) 0.73787(18) 0.40600(15) 0.056 Uiso 1 1 calc DR U . . .
H20C H 0.47753(14) 0.8026(2) 0.45080(12) 0.056 Uiso 1 1 calc R U . . .
C25 C 0.45047(11) 0.93537(15) 0.34535(11) 0.0295(4) Uani 1 1 d . . . . .
H25A H 0.4389(3) 0.8922(11) 0.3156(8) 0.040(9) Uiso 1 1 calc R . . . .
H25B H 0.45308(13) 0.9889(14) 0.3278(5) 0.059(12) Uiso 1 1 calc R . . . .
C30 C 0.6137(5) 0.2142(5) 0.3228(6) 0.107(5) Uani 0.5 1 d D . P A -1
H30A H 0.598389 0.159783 0.303646 0.161 Uiso 0.5 1 calc R U P A -1
H30B H 0.645245 0.204568 0.362800 0.161 Uiso 0.5 1 calc R U P A -1
H30C H 0.634866 0.245913 0.302233 0.161 Uiso 0.5 1 calc R U P A -1
C29 C 0.5558(4) 0.2641(6) 0.3226(4) 0.088(3) Uani 0.5 1 d D . P A -1
H29A H 0.531316 0.229699 0.339472 0.105 Uiso 0.5 1 calc R U P A -1
H29B H 0.571514 0.315698 0.346168 0.105 Uiso 0.5 1 calc R U P A -1
C31 C 0.4712(5) 0.2176(6) 0.2345(4) 0.090(2) Uani 0.5 1 d D U P A -1
H31A H 0.438964 0.207972 0.251156 0.108 Uiso 0.5 1 calc R U P A -1
H31B H 0.497458 0.165623 0.239845 0.108 Uiso 0.5 1 calc R U P A -1
C32 C 0.4361(7) 0.2368(7) 0.1716(4) 0.095(4) Uani 0.5 1 d D . P A -1
H32A H 0.466280 0.230393 0.153047 0.142 Uiso 0.5 1 calc R U P A -1
H32B H 0.419574 0.294788 0.166619 0.142 Uiso 0.5 1 calc R U P A -1
H32C H 0.399246 0.197678 0.153946 0.142 Uiso 0.5 1 calc R U P A -1
O1 O 0.5134(4) 0.2865(3) 0.2639(4) 0.0780(18) Uani 0.5 1 d D . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 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 0.1803 0.2504 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0079 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0907 0.0946 '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
1.00 -1.00 -1.00 0.1480
-1.00 1.00 1.00 0.1440
0.00 1.00 1.00 0.1470
0.00 -1.00 -1.00 0.1690
1.00 1.00 0.00 0.1470
-1.00 -1.00 0.00 0.1670
0.00 1.00 0.00 0.1390
-1.00 -1.00 1.00 0.1350
1.00 1.00 -1.00 0.1310
-1.00 1.00 0.00 0.1490
0.00 0.00 1.00 0.1570
0.00 0.00 -1.00 0.2070
-1.00 0.00 -1.00 0.2100
1.00 0.00 1.00 0.1850
-1.00 1.00 2.00 0.1610
1.00 -1.00 -2.00 0.1420
0.00 -2.00 -1.00 0.1490
-1.00 0.00 1.00 0.1530
1.00 0.00 -1.00 0.1340
2.00 2.00 1.00 0.1500
-2.00 -1.00 0.00 0.1810
2.00 1.00 0.00 0.1640
1.00 2.00 2.00 0.1500
-2.00 0.00 1.00 0.1580
-1.00 0.00 0.00 0.1760
2.00 -1.00 -2.00 0.1410
-2.00 1.00 -1.00 0.1710
-2.00 2.00 -1.00 0.1490
2.00 -2.00 1.00 0.1540
-1.00 2.00 -2.00 0.1460
1.00 -2.00 2.00 0.1430
0.00 1.00 -2.00 0.1450
0.00 -1.00 2.00 0.1470
1.00 -2.00 1.00 0.1370
-1.00 0.00 2.00 0.1370
1.00 0.00 -2.00 0.1370
0.00 2.00 -1.00 0.1240
0.00 -2.00 1.00 0.1280
-1.00 -1.00 2.00 0.1420
1.00 1.00 -2.00 0.1350
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
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
N2 C1 H1A 110.4 . . ?
N2 C1 H1B 110.4 . . ?
N2 C1 C2 106.5(2) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N3 C2 C1 105.28(19) . . ?
N3 C2 H2A 110.7 . . ?
N3 C2 H2B 110.7 . . ?
C4 C3 C6 109.4(3) . . ?
C5 C3 C4 108.9(2) . . ?
C5 C3 C6 108.5(2) . . ?
N2 C3 C4 108.7(2) . . ?
N2 C3 C5 110.9(2) . . ?
N2 C3 C6 110.5(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C10 105.1(3) . . ?
C9 C7 C8 110.5(3) . . ?
C9 C7 C10 107.9(2) . . ?
N3 C7 C8 111.5(2) . . ?
N3 C7 C9 112.6(2) . . ?
N3 C7 C10 108.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
N4 C11 H11A 108.6 . . ?
N4 C11 H11B 108.6 . . ?
N4 C11 C12 114.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
N4 C13 H13A 108.7 . . ?
N4 C13 H13B 108.7 . . ?
N4 C13 C14 114.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
N6 C15 H15A 110.6 . . ?
N6 C15 H15B 110.6 . . ?
N6 C15 C16 105.71(19) . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
N7 C16 C15 104.25(18) . . ?
N7 C16 H16A 110.9 . . ?
N7 C16 H16B 110.9 . . ?
N6 C17 C19 109.9(2) . . ?
N6 C17 C18 109.0(2) . . ?
N6 C17 C20 111.04(18) . . ?
C18 C17 C19 108.9(2) . . ?
C20 C17 C19 108.5(2) . . ?
C20 C17 C18 109.5(2) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C23 108.5(3) . . ?
C22 C21 C24 108.6(2) . . ?
C24 C21 C23 110.3(2) . . ?
N7 C21 C22 109.96(18) . . ?
N7 C21 C23 107.88(19) . . ?
N7 C21 C24 111.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
N8 C27 H27A 108.7 . . ?
N8 C27 H27B 108.7 . . ?
N8 C27 C28 114.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 K1 N1 72.98(6) . 2_655 ?
N1 K1 N3 54.33(5) 2_655 2_655 ?
N1 K1 N3 122.99(5) . 2_655 ?
N1 K1 O1 139.51(17) 2_655 . ?
N1 K1 O1 146.6(2) . . ?
O1 K1 N3 89.9(2) . 2_655 ?
P1 N1 K1 96.39(8) . . ?
P1 N1 Dy1 167.66(11) . . ?
Dy1 N1 K1 95.92(6) . . ?
C1 N2 C3 116.0(2) . . ?
C1 N2 P1 113.14(17) . . ?
C3 N2 P1 123.17(14) . . ?
C2 N3 C7 115.74(19) . . ?
C2 N3 K1 111.51(16) . . ?
C2 N3 P1 111.95(17) . . ?
C7 N3 K1 105.72(13) . . ?
C7 N3 P1 124.67(17) . . ?
P1 N3 K1 80.40(7) . . ?
C11 N4 P1 122.96(16) . . ?
C13 N4 C11 114.6(2) . . ?
C13 N4 P1 122.34(16) . . ?
P2 N5 Dy1 168.31(11) . . ?
C15 N6 C17 117.25(18) . . ?
C15 N6 P2 114.46(16) . . ?
C17 N6 P2 128.22(15) . . ?
C16 N7 C21 116.03(18) . . ?
C16 N7 P2 109.58(16) . . ?
C21 N7 P2 122.97(14) . . ?
C27 N8 P2 120.31(15) . . ?
C25 N8 C27 117.36(18) . . ?
C25 N8 P2 122.24(14) . . ?
N1 P1 N2 121.15(10) . . ?
N1 P1 N3 115.30(10) . . ?
N1 P1 N4 113.89(10) . . ?
N2 P1 N3 91.07(10) . . ?
N4 P1 N2 103.46(10) . . ?
N4 P1 N3 109.29(10) . . ?
N5 P2 N6 120.30(10) . . ?
N5 P2 N7 121.45(9) . . ?
N5 P2 N8 113.31(9) . . ?
N6 P2 N7 90.79(9) . . ?
N8 P2 N6 104.29(9) . . ?
N8 P2 N7 103.15(9) . . ?
N1 Dy1 K1 47.60(5) 2_655 . ?
N1 Dy1 K1 47.60(4) . . ?
N1 Dy1 N1 95.19(9) 2_655 . ?
N5 Dy1 K1 125.10(5) . . ?
N5 Dy1 K1 125.10(5) 2_655 . ?
N5 Dy1 N1 113.02(6) . 2_655 ?
N5 Dy1 N1 113.02(6) 2_655 . ?
N5 Dy1 N1 112.62(7) 2_655 2_655 ?
N5 Dy1 N1 112.62(7) . . ?
N5 Dy1 N5 109.79(9) . 2_655 ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
N8 C25 C26 113.8(2) . . ?
N8 C25 H25A 108.8 . . ?
N8 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O1 C29 C30 109.2(7) . . ?
O1 C29 H29A 109.8 . . ?
O1 C29 H29B 109.8 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
O1 C31 H31A 109.6 . . ?
O1 C31 H31B 109.6 . . ?
O1 C31 C32 110.2(7) . . ?
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 . . ?
C29 O1 K1 111.2(4) . . ?
C31 O1 K1 132.8(5) . . ?
C31 O1 C29 111.1(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
C1 H1A 0.93(3) . ?
C1 H1B 0.93(3) . ?
C1 C2 1.504(4) . ?
C1 N2 1.450(3) . ?
C2 H2A 1.05(2) . ?
C2 H2B 1.05(2) . ?
C2 N3 1.446(3) . ?
C3 C4 1.532(4) . ?
C3 C5 1.519(3) . ?
C3 C6 1.542(4) . ?
C3 N2 1.480(3) . ?
C4 H4A 0.97(2) . ?
C4 H4B 0.97(2) . ?
C4 H4C 0.97(2) . ?
C5 H5A 0.9426(19) . ?
C5 H5B 0.9426(19) . ?
C5 H5C 0.9426(19) . ?
C6 H6A 0.9426(19) . ?
C6 H6B 0.9426(19) . ?
C6 H6C 0.9426(19) . ?
C7 C8 1.524(4) . ?
C7 C9 1.519(4) . ?
C7 C10 1.550(4) . ?
C7 N3 1.481(3) . ?
C8 H8A 1.05(3) . ?
C8 H8B 1.05(3) . ?
C8 H8C 1.05(3) . ?
C9 H9A 0.96(2) . ?
C9 H9B 0.96(2) . ?
C9 H9C 0.96(2) . ?
C10 H10A 0.95(3) . ?
C10 H10B 0.95(3) . ?
C10 H10C 0.95(3) . ?
C11 H11A 0.90(2) . ?
C11 H11B 0.90(2) . ?
C11 C12 1.520(4) . ?
C11 N4 1.460(3) . ?
C12 H12A 0.98(2) . ?
C12 H12B 0.98(2) . ?
C12 H12C 0.98(2) . ?
C13 H13A 0.99(3) . ?
C13 H13B 0.99(3) . ?
C13 C14 1.542(6) . ?
C13 N4 1.455(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 1.00(2) . ?
C15 H15B 1.00(2) . ?
C15 C16 1.518(4) . ?
C15 N6 1.447(3) . ?
C16 H16A 0.94(3) . ?
C16 H16B 0.94(3) . ?
C16 N7 1.462(3) . ?
C17 C19 1.544(4) . ?
C17 N6 1.469(3) . ?
C17 C18 1.526(4) . ?
C17 C20 1.519(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.525(4) . ?
C21 C23 1.546(4) . ?
C21 C24 1.540(4) . ?
C21 N7 1.480(3) . ?
C22 H22A 0.9426(19) . ?
C22 H22B 0.9426(19) . ?
C22 H22C 0.9426(19) . ?
C23 H23A 0.9426(19) . ?
C23 H23B 0.9426(19) . ?
C23 H23C 0.9426(19) . ?
C24 H24A 0.9426(19) . ?
C24 H24B 0.9426(19) . ?
C24 H24C 0.9426(19) . ?
C26 H26A 0.90(2) . ?
C26 H26B 0.90(2) . ?
C26 H26C 0.90(2) . ?
C26 C25 1.525(3) . ?
C27 H27A 1.00(2) . ?
C27 H27B 1.00(2) . ?
C27 C28 1.532(4) . ?
C27 N8 1.464(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
K1 N1 2.8060(19) . ?
K1 N1 2.8060(19) 2_655 ?
K1 N3 3.162(2) 2_655 ?
K1 O1 2.907(5) . ?
N1 P1 1.5236(16) . ?
N1 Dy1 2.2597(15) . ?
N2 P1 1.7079(19) . ?
N3 P1 1.7212(18) . ?
N4 P1 1.6784(19) . ?
N5 P2 1.5259(16) . ?
N5 Dy1 2.2215(15) . ?
N6 P2 1.6921(18) . ?
N7 P2 1.7125(17) . ?
N8 P2 1.6840(17) . ?
N8 C25 1.446(3) . ?
C18 H18A 0.9426(19) . ?
C18 H18B 0.9426(19) . ?
C18 H18C 0.9426(19) . ?
C20 H20A 0.9426(19) . ?
C20 H20B 0.9426(19) . ?
C20 H20C 0.9426(19) . ?
C25 H25A 0.97(3) . ?
C25 H25B 0.97(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.519(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 O1 1.442(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.492(8) . ?
C31 O1 1.436(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C1 C2 N3 C7 -175.5(2) . . . . ?
C1 C2 N3 K1 -54.6(2) . . . . ?
C1 C2 N3 P1 33.4(3) . . . . ?
C1 N2 P1 N1 116.0(2) . . . . ?
C1 N2 P1 N3 -4.7(2) . . . . ?
C1 N2 P1 N4 -114.8(2) . . . . ?
C2 C1 N2 C3 174.7(2) . . . . ?
C2 C1 N2 P1 24.2(3) . . . . ?
C2 N3 P1 N1 -143.10(18) . . . . ?
C2 N3 P1 N2 -17.57(19) . . . . ?
C2 N3 P1 N4 87.10(19) . . . . ?
C3 N2 P1 N1 -32.2(2) . . . . ?
C3 N2 P1 N3 -152.9(2) . . . . ?
C3 N2 P1 N4 97.0(2) . . . . ?
C4 C3 N2 C1 54.6(3) . . . . ?
C4 C3 N2 P1 -158.1(2) . . . . ?
C5 C3 N2 C1 174.2(2) . . . . ?
C5 C3 N2 P1 -38.5(3) . . . . ?
C6 C3 N2 C1 -65.5(3) . . . . ?
C6 C3 N2 P1 81.9(3) . . . . ?
C7 N3 P1 N1 68.9(2) . . . . ?
C7 N3 P1 N2 -165.59(19) . . . . ?
C7 N3 P1 N4 -60.9(2) . . . . ?
C8 C7 N3 C2 -173.8(3) . . . . ?
C8 C7 N3 K1 62.3(3) . . . . ?
C8 C7 N3 P1 -26.8(3) . . . . ?
C9 C7 N3 C2 -49.0(3) . . . . ?
C9 C7 N3 K1 -172.9(2) . . . . ?
C9 C7 N3 P1 98.0(3) . . . . ?
C10 C7 N3 C2 70.7(3) . . . . ?
C10 C7 N3 K1 -53.3(2) . . . . ?
C10 C7 N3 P1 -142.4(2) . . . . ?
C11 N4 P1 N1 171.0(2) . . . . ?
C11 N4 P1 N2 37.5(2) . . . . ?
C11 N4 P1 N3 -58.5(2) . . . . ?
C12 C11 N4 C13 60.0(4) . . . . ?
C12 C11 N4 P1 -123.2(3) . . . . ?
C13 N4 P1 N1 -12.5(3) . . . . ?
C13 N4 P1 N2 -145.9(3) . . . . ?
C13 N4 P1 N3 118.1(3) . . . . ?
C14 C13 N4 C11 51.3(4) . . . . ?
C14 C13 N4 P1 -125.6(3) . . . . ?
C15 C16 N7 C21 174.40(19) . . . . ?
C15 C16 N7 P2 -40.9(2) . . . . ?
C15 N6 P2 N5 122.30(18) . . . . ?
C15 N6 P2 N7 -5.47(18) . . . . ?
C15 N6 P2 N8 -109.26(18) . . . . ?
C16 C15 N6 C17 165.9(2) . . . . ?
C16 C15 N6 P2 -17.0(3) . . . . ?
C16 N7 P2 N5 -99.14(17) . . . . ?
C16 N7 P2 N6 27.72(16) . . . . ?
C16 N7 P2 N8 132.59(15) . . . . ?
C17 N6 P2 N5 -60.9(2) . . . . ?
C17 N6 P2 N7 171.3(2) . . . . ?
C17 N6 P2 N8 67.5(2) . . . . ?
C19 C17 N6 C15 45.2(3) . . . . ?
C19 C17 N6 P2 -131.6(2) . . . . ?
C21 N7 P2 N5 42.7(2) . . . . ?
C21 N7 P2 N6 169.52(19) . . . . ?
C21 N7 P2 N8 -85.61(19) . . . . ?
C22 C21 N7 C16 175.2(2) . . . . ?
C22 C21 N7 P2 35.6(3) . . . . ?
C23 C21 N7 C16 -66.6(3) . . . . ?
C23 C21 N7 P2 153.81(19) . . . . ?
C24 C21 N7 C16 54.7(3) . . . . ?
C24 C21 N7 P2 -84.9(2) . . . . ?
C27 N8 P2 N5 174.91(16) . . . . ?
C27 N8 P2 N6 42.33(19) . . . . ?
C27 N8 P2 N7 -51.92(18) . . . . ?
C27 N8 C25 C26 -51.5(3) . . . . ?
C28 C27 N8 P2 117.7(2) . . . . ?
C28 C27 N8 C25 -58.8(3) . . . . ?
K1 N1 P1 N2 -69.75(11) . . . . ?
K1 N1 P1 N3 38.30(12) . . . . ?
K1 N1 P1 N4 165.82(8) . . . . ?
K1 N3 P1 N1 -33.66(10) . . . . ?
K1 N3 P1 N2 91.87(8) . . . . ?
K1 N3 P1 N4 -163.46(7) . . . . ?
N2 C1 C2 N3 -35.1(3) . . . . ?
N6 C15 C16 N7 35.2(3) . . . . ?
P2 N8 C25 C26 132.0(2) . . . . ?
Dy1 N1 P1 N2 114.6(5) . . . . ?
Dy1 N1 P1 N3 -137.3(5) . . . . ?
Dy1 N1 P1 N4 -9.8(6) . . . . ?
Dy1 N5 P2 N6 -83.9(6) . . . . ?
Dy1 N5 P2 N7 28.2(6) . . . . ?
Dy1 N5 P2 N8 151.9(5) . . . . ?
C18 C17 N6 C15 -74.1(3) . . . . ?
C18 C17 N6 P2 109.2(2) . . . . ?
C20 C17 N6 C15 165.2(2) . . . . ?
C20 C17 N6 P2 -11.6(3) . . . . ?
C25 N8 P2 N5 -8.7(2) . . . . ?
C25 N8 P2 N6 -141.31(18) . . . . ?
C25 N8 P2 N7 124.44(18) . . . . ?
C30 C29 O1 K1 -120.2(7) . . . . ?
C30 C29 O1 C31 81.2(11) . . . . ?
C32 C31 O1 K1 37.3(16) . . . . ?
C32 C31 O1 C29 -170.4(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.698 -0.105 -0.865 3231.7 95.4 ?
2 0.093 0.176 0.217 0.0 0.0 ?
3 0.093 0.824 0.717 0.0 0.0 ?
4 0.107 0.444 0.433 0.0 0.0 ?
5 0.107 0.556 0.933 0.0 0.0 ?
6 0.247 0.028 0.311 0.0 0.0 ?
7 0.247 0.046 0.317 0.0 0.0 ?
8 0.247 0.954 0.817 0.0 0.0 ?
9 0.247 0.972 0.811 0.0 0.0 ?
10 0.253 0.454 0.683 0.0 0.0 ?
11 0.253 0.472 0.689 0.0 0.0 ?
12 0.253 0.528 0.189 0.0 0.0 ?
13 0.253 0.546 0.183 0.0 0.0 ?
14 0.393 0.056 0.567 0.0 0.0 ?
15 0.393 0.944 0.067 0.0 0.0 ?
16 0.407 0.324 0.783 0.0 0.0 ?
17 0.407 0.676 0.283 0.0 0.0 ?
18 0.593 0.324 0.717 0.0 0.0 ?
19 0.593 0.676 0.217 0.0 0.0 ?
20 0.607 0.056 0.933 0.0 0.0 ?
21 0.607 0.944 0.433 0.0 0.0 ?
22 0.747 0.454 0.817 0.0 0.0 ?
23 0.747 0.472 0.811 0.0 0.0 ?
24 0.747 0.528 0.311 0.0 0.0 ?
25 0.747 0.546 0.317 0.0 0.0 ?
26 0.753 0.028 0.189 0.0 0.0 ?
27 0.753 0.046 0.183 0.0 0.0 ?
28 0.753 0.954 0.683 0.0 0.0 ?
29 0.753 0.972 0.689 0.0 0.0 ?
30 0.893 0.444 0.067 0.0 0.0 ?
31 0.893 0.556 0.567 0.0 0.0 ?
32 0.907 0.176 0.283 0.0 0.0 ?
33 0.907 0.824 0.783 0.0 0.0 ?
