# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Eu
_database_code_depnum_ccdc_archive 'CCDC 2161063'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Eu(Tp)2]
#mo_tc8_2_eutp2_tol_hex_150k_0m
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H40 B4 Eu2 N24, 3(C7 H8)'
_chemical_formula_sum            'C57 H64 B4 Eu2 N24'
_chemical_formula_weight         1432.48
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8751(4)
_cell_length_b                   12.1292(5)
_cell_length_c                   13.2669(4)
_cell_angle_alpha                81.9420(10)
_cell_angle_beta                 68.6710(10)
_cell_angle_gamma                73.7510(10)
_cell_volume                     1563.57(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27534
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6832
_reflns_number_total             7742
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.088
_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)+(0.0269P)²+2.7950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C28
 1.51 with sigma of 0.02
 C20-C19 = C24-C19 = C24-C23 = C23-C22 = C22-C21 = C21-C20 = C29-C27 = C30-C29
 = C30-C26_$1 = C27_$1-C26_$1 = C28_$1-C27_$1 = C28_$1-C27
 1.39 with sigma of 0.02
 C25-C19
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30 \\sim C26 \\sim C27 \\sim C28 \\sim C30 \\sim C28 \\sim C29 \\sim C27 \\sim
C29 \\sim C26: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
4. Others
 Fixed Sof: C26(0.5) C28(0.5) C29(0.5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), B1(H1A), B2(H2A)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.63574(2) 0.86494(2) 0.58868(2) 0.01616(6) Uani 1 1 d . . . . .
N1 N 0.8882(3) 0.8048(3) 0.5780(3) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.9250(3) 0.7377(3) 0.6594(3) 0.0211(7) Uani 1 1 d . . . . .
N3 N 0.7255(3) 0.6347(3) 0.6033(3) 0.0247(7) Uani 1 1 d . . . . .
N4 N 0.8090(3) 0.5849(3) 0.6626(3) 0.0217(7) Uani 1 1 d . . . . .
N5 N 0.6133(3) 0.8001(3) 0.7900(3) 0.0237(7) Uani 1 1 d . . . . .
N6 N 0.7115(3) 0.7196(3) 0.8185(3) 0.0213(7) Uani 1 1 d . . . . .
N7 N 0.7128(3) 0.7949(3) 0.3907(3) 0.0210(7) Uani 1 1 d . . . . .
N8 N 0.6245(3) 0.8066(3) 0.3368(2) 0.0200(6) Uani 1 1 d . . . . .
N9 N 0.3784(3) 0.9334(3) 0.5450(3) 0.0187(6) Uani 1 1 d . . . . .
N10 N 0.4269(3) 0.8217(3) 0.5151(2) 0.0181(6) Uani 1 1 d . . . . .
N11 N 0.3510(3) 0.9572(3) 0.3168(3) 0.0258(7) Uani 1 1 d . . . . .
N12 N 0.3859(3) 0.8405(3) 0.3355(3) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.9865(4) 0.8615(3) 0.5289(3) 0.0234(8) Uani 1 1 d . . . . .
H1 H 0.988022 0.913419 0.470068 0.028 Uiso 1 1 calc R U . . .
C2 C 1.0840(4) 0.8321(3) 0.5774(3) 0.0263(9) Uani 1 1 d . . . . .
H2 H 1.161645 0.859375 0.558612 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0426(4) 0.7541(3) 0.6592(3) 0.0262(9) Uani 1 1 d . . . . .
H3 H 1.088169 0.718295 0.706931 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7354(4) 0.5521(3) 0.5422(3) 0.0252(8) Uani 1 1 d . . . . .
H4 H 0.688720 0.561593 0.493923 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8243(4) 0.4497(3) 0.5596(3) 0.0301(9) Uani 1 1 d . . . . .
H5 H 0.847836 0.380183 0.526970 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8689(4) 0.4745(3) 0.6348(3) 0.0302(9) Uani 1 1 d . . . . .
H6 H 0.931069 0.423505 0.662925 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5221(4) 0.8445(4) 0.8823(3) 0.0302(9) Uani 1 1 d . . . . .
H7 H 0.443698 0.902526 0.886639 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5583(5) 0.7938(4) 0.9707(3) 0.0342(10) Uani 1 1 d . . . . .
H8 H 0.511590 0.809798 1.043359 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6792(4) 0.7145(4) 0.9268(3) 0.0292(9) Uani 1 1 d . . . . .
H9 H 0.730362 0.665299 0.965533 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8349(4) 0.7893(3) 0.3143(3) 0.0284(9) Uani 1 1 d . . . . .
H10 H 0.914858 0.781320 0.328249 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8270(4) 0.7969(4) 0.2110(3) 0.0316(9) Uani 1 1 d . . . . .
H11 H 0.897301 0.795889 0.144871 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6922(4) 0.8063(4) 0.2288(3) 0.0289(9) Uani 1 1 d . . . . .
H12 H 0.653862 0.811479 0.175491 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3306(3) 0.9275(3) 0.6547(3) 0.0195(7) Uani 1 1 d . . . . .
H13 H 0.271123 0.992863 0.699148 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3498(4) 0.8133(3) 0.6944(3) 0.0248(8) Uani 1 1 d . . . . .
H14 H 0.309772 0.785549 0.769139 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4086(4) 0.7498(3) 0.6046(3) 0.0215(8) Uani 1 1 d . . . . .
H15 H 0.419682 0.666755 0.604447 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2653(4) 0.9752(4) 0.2622(3) 0.0290(9) Uani 1 1 d . . . . .
H16 H 0.225324 1.047078 0.237903 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2435(4) 0.8722(3) 0.2464(3) 0.0257(8) Uani 1 1 d . . . . .
H17 H 0.187415 0.862202 0.211439 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3214(4) 0.7898(3) 0.2930(3) 0.0252(8) Uani 1 1 d . . . . .
H18 H 0.329119 0.711222 0.295218 0.030 Uiso 1 1 calc R U . . .
B1 B 0.8428(4) 0.6534(4) 0.7329(4) 0.0223(9) Uani 1 1 d . . . . .
H1A H 0.903974 0.595481 0.773698 0.027 Uiso 1 1 calc R U . . .
B2 B 0.4814(4) 0.7818(4) 0.3973(4) 0.0227(9) Uani 1 1 d . . . . .
H2A H 0.492484 0.691921 0.399951 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2769(5) 0.5893(4) 0.9754(3) 0.0335(10) Uani 1 1 d D . . . .
C20 C 0.4063(5) 0.5664(4) 0.8966(4) 0.0386(11) Uani 1 1 d D . . . .
H20 H 0.477945 0.583500 0.908667 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4290(6) 0.5191(4) 0.8018(4) 0.0501(14) Uani 1 1 d D . . . .
H21 H 0.515963 0.504052 0.750161 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3247(7) 0.4937(4) 0.7821(4) 0.0528(15) Uani 1 1 d D . . . .
H22 H 0.341024 0.460487 0.717942 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1956(6) 0.5178(4) 0.8583(5) 0.0531(14) Uani 1 1 d D . . . .
H23 H 0.124077 0.502107 0.844954 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1722(5) 0.5651(4) 0.9543(4) 0.0423(12) Uani 1 1 d D . . . .
H24 H 0.084837 0.580850 1.005347 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2548(6) 0.6379(5) 1.0804(4) 0.0533(14) Uani 1 1 d D . . . .
H25A H 0.280651 0.576802 1.128814 0.080 Uiso 1 1 calc R U . . .
H25B H 0.160346 0.676020 1.112576 0.080 Uiso 1 1 calc R U . . .
H25C H 0.309290 0.692024 1.067115 0.080 Uiso 1 1 calc R U . . .
C26 C 0.1679(9) 1.0094(8) 1.0259(7) 0.040(2) Uani 0.5 1 d . U P A .
C27 C 0.1118(7) 0.9367(5) 0.9798(4) 0.0590(16) Uani 1 1 d D U . . .
C28 C -0.0025(10) 0.9692(8) 0.9672(7) 0.040(2) Uani 0.5 1 d D U P A -1
C29 C 0.0561(10) 0.8637(8) 0.9324(8) 0.046(2) Uani 0.5 1 d D U P A .
C30 C -0.0607(8) 0.8917(5) 0.9190(5) 0.0679(18) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Eu1 N1 2.591(3) . ?
Eu1 N3 2.692(3) . ?
Eu1 N5 2.618(3) . ?
Eu1 N7 2.636(3) . ?
Eu1 N9 2.815(3) 2_676 ?
Eu1 N9 2.933(3) . ?
Eu1 N10 2.968(3) . ?
Eu1 N11 2.704(3) 2_676 ?
Eu1 C13 3.003(3) . ?
Eu1 C14 3.114(4) . ?
Eu1 C15 3.093(4) . ?
N1 N2 1.369(4) . ?
N1 C1 1.348(5) . ?
N2 C3 1.348(5) . ?
N2 B1 1.546(5) . ?
N3 N4 1.373(4) . ?
N3 C4 1.334(5) . ?
N4 C6 1.352(5) . ?
N4 B1 1.528(5) . ?
N5 N6 1.358(4) . ?
N5 C7 1.332(5) . ?
N6 C9 1.346(5) . ?
N6 B1 1.552(5) . ?
N7 N8 1.359(4) . ?
N7 C10 1.336(5) . ?
N8 C12 1.352(5) . ?
N8 B2 1.563(5) . ?
N9 N10 1.368(4) . ?
N9 C13 1.355(5) . ?
N10 C15 1.358(5) . ?
N10 B2 1.551(5) . ?
N11 N12 1.371(4) . ?
N11 C16 1.331(5) . ?
N12 C18 1.347(5) . ?
N12 B2 1.516(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.392(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.382(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.392(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.398(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.360(5) . ?
C15 H15 0.9800 . ?
C16 H16 0.9300 . ?
C16 C17 1.391(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(6) . ?
C18 H18 0.9300 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?
C19 C20 1.393(6) . ?
C19 C24 1.380(6) . ?
C19 C25 1.502(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.498(10) . ?
C26 C28 1.714(13) 2_577 ?
C26 C30 1.475(10) 2_577 ?
C27 C28 1.260(10) . ?
C27 C28 1.438(10) 2_577 ?
C27 C29 1.510(11) . ?
C28 C29 1.324(13) . ?
C28 C30 1.578(10) . ?
C29 C30 1.292(10) . ?

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
N1 Eu1 N3 68.78(10) . . ?
N1 Eu1 N5 78.15(10) . . ?
N1 Eu1 N7 89.28(10) . . ?
N1 Eu1 N9 166.50(9) . . ?
N1 Eu1 N9 103.28(9) . 2_676 ?
N1 Eu1 N10 146.34(9) . . ?
N1 Eu1 N11 78.92(10) . 2_676 ?
N1 Eu1 C13 167.14(10) . . ?
N1 Eu1 C14 146.05(10) . . ?
N1 Eu1 C15 138.66(10) . . ?
N3 Eu1 N9 147.85(10) . 2_676 ?
N3 Eu1 N9 111.59(9) . . ?
N3 Eu1 N10 86.06(9) . . ?
N3 Eu1 N11 134.90(10) . 2_676 ?
N3 Eu1 C13 109.03(10) . . ?
N3 Eu1 C14 83.45(10) . . ?
N3 Eu1 C15 69.93(10) . . ?
N5 Eu1 N3 70.82(10) . . ?
N5 Eu1 N7 145.10(10) . . ?
N5 Eu1 N9 139.88(10) . 2_676 ?
N5 Eu1 N9 115.04(9) . . ?
N5 Eu1 N10 115.23(9) . . ?
N5 Eu1 N11 72.42(10) . 2_676 ?
N5 Eu1 C13 89.13(10) . . ?
N5 Eu1 C14 74.41(10) . . ?
N5 Eu1 C15 90.43(10) . . ?
N7 Eu1 N3 74.28(10) . . ?
N7 Eu1 N9 74.52(9) . 2_676 ?
N7 Eu1 N9 78.12(9) . . ?
N7 Eu1 N10 61.73(9) . . ?
N7 Eu1 N11 137.24(10) . 2_676 ?
N7 Eu1 C13 102.45(10) . . ?
N7 Eu1 C14 101.98(10) . . ?
N7 Eu1 C15 77.71(10) . . ?
N9 Eu1 N9 68.90(10) 2_676 . ?
N9 Eu1 N10 86.01(8) 2_676 . ?
N9 Eu1 N10 26.80(8) . . ?
N9 Eu1 C13 85.16(9) 2_676 . ?
N9 Eu1 C13 26.35(9) . . ?
N9 Eu1 C14 43.93(9) . . ?
N9 Eu1 C14 110.56(9) 2_676 . ?
N9 Eu1 C15 43.37(9) . . ?
N9 Eu1 C15 110.44(9) 2_676 . ?
N10 Eu1 C13 42.48(9) . . ?
N10 Eu1 C14 42.61(9) . . ?
N10 Eu1 C15 25.79(9) . . ?
N11 Eu1 N9 68.69(9) 2_676 2_676 ?
N11 Eu1 N9 107.09(9) 2_676 . ?
N11 Eu1 N10 133.75(9) 2_676 . ?
N11 Eu1 C13 95.53(10) 2_676 . ?
N11 Eu1 C14 110.68(11) 2_676 . ?
N11 Eu1 C15 135.35(10) 2_676 . ?
C13 Eu1 C14 26.34(10) . . ?
C13 Eu1 C15 42.00(10) . . ?
C15 Eu1 C14 25.31(10) . . ?
N2 N1 Eu1 120.4(2) . . ?
C1 N1 Eu1 128.6(2) . . ?
C1 N1 N2 105.7(3) . . ?
N1 N2 B1 122.6(3) . . ?
C3 N2 N1 109.3(3) . . ?
C3 N2 B1 128.0(3) . . ?
N4 N3 Eu1 120.4(2) . . ?
C4 N3 Eu1 131.9(3) . . ?
C4 N3 N4 105.4(3) . . ?
N3 N4 B1 122.9(3) . . ?
C6 N4 N3 109.1(3) . . ?
C6 N4 B1 127.2(3) . . ?
N6 N5 Eu1 123.1(2) . . ?
C7 N5 Eu1 130.5(3) . . ?
C7 N5 N6 105.7(3) . . ?
N5 N6 B1 122.0(3) . . ?
C9 N6 N5 109.7(3) . . ?
C9 N6 B1 128.1(3) . . ?
N8 N7 Eu1 122.9(2) . . ?
C10 N7 Eu1 126.0(3) . . ?
C10 N7 N8 105.8(3) . . ?
N7 N8 B2 120.2(3) . . ?
C12 N8 N7 110.0(3) . . ?
C12 N8 B2 126.9(3) . . ?
Eu1 N9 Eu1 111.10(10) 2_676 . ?
N10 N9 Eu1 78.05(17) . . ?
N10 N9 Eu1 128.4(2) . 2_676 ?
C13 N9 Eu1 79.71(19) . . ?
C13 N9 Eu1 126.3(2) . 2_676 ?
C13 N9 N10 105.2(3) . . ?
N9 N10 Eu1 75.15(17) . . ?
N9 N10 B2 125.5(3) . . ?
C15 N10 Eu1 82.2(2) . . ?
C15 N10 N9 109.9(3) . . ?
C15 N10 B2 124.4(3) . . ?
B2 N10 Eu1 114.6(2) . . ?
N12 N11 Eu1 132.5(2) . 2_676 ?
C16 N11 Eu1 119.4(2) . 2_676 ?
C16 N11 N12 105.3(3) . . ?
N11 N12 B2 123.2(3) . . ?
C18 N12 N11 109.8(3) . . ?
C18 N12 B2 127.0(3) . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.9(4) . . ?
C2 C1 H1 124.6 . . ?
C1 C2 H2 127.3 . . ?
C3 C2 C1 105.3(3) . . ?
C3 C2 H2 127.3 . . ?
N2 C3 C2 108.8(3) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
N3 C4 H4 124.2 . . ?
N3 C4 C5 111.7(4) . . ?
C5 C4 H4 124.2 . . ?
C4 C5 H5 127.9 . . ?
C6 C5 C4 104.3(4) . . ?
C6 C5 H5 127.9 . . ?
N4 C6 C5 109.5(4) . . ?
N4 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
N5 C7 H7 124.2 . . ?
N5 C7 C8 111.7(4) . . ?
C8 C7 H7 124.2 . . ?
C7 C8 H8 127.9 . . ?
C9 C8 C7 104.1(4) . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 108.8(4) . . ?
N6 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N7 C10 H10 124.4 . . ?
N7 C10 C11 111.2(4) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 127.7 . . ?
C12 C11 C10 104.5(4) . . ?
C12 C11 H11 127.7 . . ?
N8 C12 C11 108.5(4) . . ?
N8 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Eu1 C13 H13 123.7 . . ?
N9 C13 Eu1 73.94(19) . . ?
N9 C13 H13 123.7 . . ?
N9 C13 C14 110.9(3) . . ?
C14 C13 Eu1 81.3(2) . . ?
C14 C13 H13 123.7 . . ?
Eu1 C14 H14 126.8 . . ?
C13 C14 Eu1 72.4(2) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 Eu1 76.5(2) . . ?
C15 C14 C13 104.9(3) . . ?
C15 C14 H14 126.8 . . ?
Eu1 C15 H15 125.0 . . ?
N10 C15 Eu1 71.96(19) . . ?
N10 C15 C14 109.1(3) . . ?
N10 C15 H15 125.0 . . ?
C14 C15 Eu1 78.2(2) . . ?
C14 C15 H15 125.0 . . ?
N11 C16 H16 124.5 . . ?
N11 C16 C17 111.1(4) . . ?
C17 C16 H16 124.5 . . ?
C16 C17 H17 127.4 . . ?
C18 C17 C16 105.1(3) . . ?
C18 C17 H17 127.4 . . ?
N12 C18 C17 108.7(3) . . ?
N12 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
N2 B1 N6 110.5(3) . . ?
N2 B1 H1A 108.6 . . ?
N4 B1 N2 109.2(3) . . ?
N4 B1 N6 111.2(3) . . ?
N4 B1 H1A 108.6 . . ?
N6 B1 H1A 108.6 . . ?
N8 B2 H2A 108.5 . . ?
N10 B2 N8 109.3(3) . . ?
N10 B2 H2A 108.5 . . ?
N12 B2 N8 109.7(3) . . ?
N12 B2 N10 112.3(3) . . ?
N12 B2 H2A 108.5 . . ?
C20 C19 C25 119.9(5) . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 C25 121.8(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 52.7(4) . 2_577 ?
C30 C26 C27 111.5(7) 2_577 . ?
C30 C26 C28 58.8(5) 2_577 2_577 ?
C26 C27 C29 179.5(7) . . ?
C28 C27 C26 71.4(6) 2_577 . ?
C28 C27 C26 123.9(7) . . ?
C28 C27 C28 54.6(7) . 2_577 ?
C28 C27 C29 108.9(7) 2_577 . ?
C28 C27 C29 56.2(6) . . ?
C27 C28 C29 71.5(7) . . ?
C27 C28 C30 123.4(8) . . ?
C29 C28 C30 52.0(5) . . ?
C28 C29 C27 52.3(5) . . ?
C30 C29 C27 126.5(8) . . ?
C30 C29 C28 74.2(7) . . ?
C26 C30 C28 68.2(6) 2_577 . ?
C29 C30 C26 120.3(7) . 2_577 ?
C29 C30 C28 53.8(6) . . ?

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
Eu1 N1 N2 C3 -156.3(2) . . . . ?
Eu1 N1 N2 B1 26.7(4) . . . . ?
Eu1 N1 C1 C2 153.7(3) . . . . ?
Eu1 N3 N4 C6 -163.7(2) . . . . ?
Eu1 N3 N4 B1 7.0(4) . . . . ?
Eu1 N3 C4 C5 161.7(3) . . . . ?
Eu1 N5 N6 C9 172.5(3) . . . . ?
Eu1 N5 N6 B1 -3.8(5) . . . . ?
Eu1 N5 C7 C8 -171.4(3) . . . . ?
Eu1 N7 N8 C12 156.5(3) . . . . ?
Eu1 N7 N8 B2 -41.6(4) . . . . ?
Eu1 N7 C10 C11 -154.7(3) . . . . ?
Eu1 N9 N10 Eu1 107.6(2) 2_676 . . . ?
Eu1 N9 N10 C15 75.9(2) . . . . ?
Eu1 N9 N10 C15 -176.6(2) 2_676 . . . ?
Eu1 N9 N10 B2 -109.8(3) . . . . ?
Eu1 N9 N10 B2 -2.3(5) 2_676 . . . ?
Eu1 N9 C13 Eu1 -108.7(2) 2_676 . . . ?
Eu1 N9 C13 C14 177.5(2) 2_676 . . . ?
Eu1 N9 C13 C14 -73.8(3) . . . . ?
Eu1 N10 C15 C14 70.1(3) . . . . ?
Eu1 N10 B2 N8 -15.4(4) . . . . ?
Eu1 N10 B2 N12 -137.3(3) . . . . ?
Eu1 N11 N12 C18 160.2(3) 2_676 . . . ?
Eu1 N11 N12 B2 -18.8(5) 2_676 . . . ?
Eu1 N11 C16 C17 -162.9(3) 2_676 . . . ?
Eu1 C13 C14 C15 -70.2(3) . . . . ?
Eu1 C14 C15 N10 -66.0(3) . . . . ?
N1 N2 C3 C2 -0.1(4) . . . . ?
N1 N2 B1 N4 45.9(4) . . . . ?
N1 N2 B1 N6 -76.6(4) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N2 N1 C1 C2 -0.2(4) . . . . ?
N3 N4 C6 C5 -1.2(5) . . . . ?
N3 N4 B1 N2 -64.9(4) . . . . ?
N3 N4 B1 N6 57.3(5) . . . . ?
N3 C4 C5 C6 -0.2(5) . . . . ?
N4 N3 C4 C5 -0.5(4) . . . . ?
N5 N6 C9 C8 -0.7(5) . . . . ?
N5 N6 B1 N2 61.0(4) . . . . ?
N5 N6 B1 N4 -60.4(5) . . . . ?
N5 C7 C8 C9 0.1(5) . . . . ?
N6 N5 C7 C8 -0.5(5) . . . . ?
N7 N8 C12 C11 -1.4(4) . . . . ?
N7 N8 B2 N10 35.9(4) . . . . ?
N7 N8 B2 N12 159.5(3) . . . . ?
N7 C10 C11 C12 -0.7(5) . . . . ?
N8 N7 C10 C11 -0.2(4) . . . . ?
N9 N10 C15 Eu1 -71.1(2) . . . . ?
N9 N10 C15 C14 -0.9(4) . . . . ?
N9 N10 B2 N8 73.5(4) . . . . ?
N9 N10 B2 N12 -48.5(5) . . . . ?
N9 C13 C14 Eu1 69.0(2) . . . . ?
N9 C13 C14 C15 -1.2(4) . . . . ?
N10 N9 C13 Eu1 74.5(2) . . . . ?
N10 N9 C13 C14 0.7(4) . . . . ?
N11 N12 C18 C17 -0.2(4) . . . . ?
N11 N12 B2 N8 -61.1(4) . . . . ?
N11 N12 B2 N10 60.6(5) . . . . ?
N11 C16 C17 C18 -0.7(5) . . . . ?
N12 N11 C16 C17 0.6(5) . . . . ?
C1 N1 N2 C3 0.2(4) . . . . ?
C1 N1 N2 B1 -176.8(3) . . . . ?
C1 C2 C3 N2 0.0(4) . . . . ?
C3 N2 B1 N4 -130.5(4) . . . . ?
C3 N2 B1 N6 106.9(4) . . . . ?
C4 N3 N4 C6 1.0(4) . . . . ?
C4 N3 N4 B1 171.7(3) . . . . ?
C4 C5 C6 N4 0.9(5) . . . . ?
C6 N4 B1 N2 104.0(4) . . . . ?
C6 N4 B1 N6 -133.8(4) . . . . ?
C7 N5 N6 C9 0.7(4) . . . . ?
C7 N5 N6 B1 -175.5(3) . . . . ?
C7 C8 C9 N6 0.4(5) . . . . ?
C9 N6 B1 N2 -114.5(4) . . . . ?
C9 N6 B1 N4 124.1(4) . . . . ?
C10 N7 N8 C12 1.0(4) . . . . ?
C10 N7 N8 B2 162.8(3) . . . . ?
C10 C11 C12 N8 1.3(5) . . . . ?
C12 N8 B2 N10 -165.5(3) . . . . ?
C12 N8 B2 N12 -42.0(5) . . . . ?
C13 N9 N10 Eu1 -75.7(2) . . . . ?
C13 N9 N10 C15 0.1(4) . . . . ?
C13 N9 N10 B2 174.4(3) . . . . ?
C13 C14 C15 Eu1 67.3(3) . . . . ?
C13 C14 C15 N10 1.3(4) . . . . ?
C15 N10 B2 N8 -113.0(4) . . . . ?
C15 N10 B2 N12 125.0(4) . . . . ?
C16 N11 N12 C18 -0.2(4) . . . . ?
C16 N11 N12 B2 -179.2(4) . . . . ?
C16 C17 C18 N12 0.5(5) . . . . ?
C18 N12 B2 N8 120.1(4) . . . . ?
C18 N12 B2 N10 -118.2(4) . . . . ?
B1 N2 C3 C2 176.7(4) . . . . ?
B1 N4 C6 C5 -171.4(4) . . . . ?
B1 N6 C9 C8 175.3(4) . . . . ?
B2 N8 C12 C11 -161.8(4) . . . . ?
B2 N10 C15 Eu1 114.5(3) . . . . ?
B2 N10 C15 C14 -175.3(3) . . . . ?
B2 N12 C18 C17 178.7(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C19 C24 C23 1.0(7) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C21 C22 C23 C24 -1.2(8) . . . . ?
C22 C23 C24 C19 0.2(8) . . . . ?
C24 C19 C20 C21 -1.2(7) . . . . ?
C25 C19 C20 C21 178.1(4) . . . . ?
C25 C19 C24 C23 -178.4(5) . . . . ?
C26 C27 C28 C29 179.4(8) . . . . ?
C26 C27 C28 C30 -179.7(7) . . . . ?
C27 C28 C29 C30 179.1(8) . . . . ?
C27 C28 C30 C26 164.3(10) . . . 2_577 ?
C27 C28 C30 C29 -1.0(9) . . . . ?
C27 C29 C30 C26 -15.0(13) . . . 2_577 ?
C27 C29 C30 C28 0.9(7) . . . . ?
C28 C26 C27 C28 15.8(10) 2_577 . . . ?
C28 C27 C28 C29 -162.1(11) 2_577 . . . ?
C28 C27 C28 C30 -161.3(14) 2_577 . . . ?
C28 C27 C29 C28 15.4(9) 2_577 . . . ?
C28 C27 C29 C30 14.3(11) 2_577 . . . ?
C28 C27 C29 C30 -1.0(9) . . . . ?
C28 C29 C30 C26 -15.9(9) . . . 2_577 ?
C29 C27 C28 C30 0.8(7) . . . . ?
C29 C28 C30 C26 165.3(8) . . . 2_577 ?
C30 C26 C27 C28 15.4(11) 2_577 . . . ?
C30 C26 C27 C28 -0.4(7) 2_577 . . 2_577 ?
C30 C28 C29 C27 -179.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Yb
_database_code_depnum_ccdc_archive 'CCDC 2195976'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Yb(Tp)2]
#mo_t71a_ybtp2_150k_0m
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 B2 N12 Yb'
_chemical_formula_sum            'C18 H20 B2 N12 Yb'
_chemical_formula_weight         599.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.2463(8)
_cell_length_b                   12.1041(6)
_cell_length_c                   13.4211(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2314.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3830
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    4.073
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8100.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14658
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                3326
_reflns_number_total             5520
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+1.1160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(3)
 0.09(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.000000 0.000000 0.52288(5) 0.02234(19) Uani 1 2 d S T P . .
N1 N 0.1462(6) -0.0066(11) 0.6270(6) 0.024(2) Uani 1 1 d . . . . .
N2 N 0.2184(7) 0.0583(7) 0.5987(7) 0.018(2) Uani 1 1 d . . . . .
N3 N 0.1295(7) -0.0292(7) 0.4037(7) 0.022(3) Uani 1 1 d . . . . .
N4 N 0.2088(7) 0.0343(7) 0.4120(7) 0.019(2) Uani 1 1 d . . . . .
N5 N 0.0548(6) 0.1919(8) 0.4996(7) 0.021(2) Uani 1 1 d . . . . .
N6 N 0.1487(7) 0.2114(7) 0.4934(7) 0.018(2) Uani 1 1 d . . . . .
C1 C 0.1701(10) -0.0484(10) 0.7169(9) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.132262 -0.097432 0.754811 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2566(8) -0.0102(12) 0.7461(10) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.290034 -0.027940 0.805199 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2845(9) 0.0603(11) 0.6698(9) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.340708 0.102507 0.668369 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1450(10) -0.0947(11) 0.3249(9) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.101033 -0.147340 0.300913 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2316(10) -0.0772(11) 0.2828(9) 0.031(4) Uani 1 1 d . . . . .
H5 H 0.258941 -0.113996 0.227359 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2693(8) 0.0058(15) 0.3396(7) 0.028(3) Uani 1 1 d . . . . .
H6 H 0.329162 0.038300 0.329268 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0153(8) 0.2911(10) 0.4943(8) 0.024(3) Uani 1 1 d . . . . .
H7 H -0.050508 0.303605 0.496849 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0819(9) 0.3748(10) 0.4846(9) 0.026(3) Uani 1 1 d . . . . .
H8 H 0.071582 0.452146 0.480308 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1661(8) 0.3194(9) 0.4828(9) 0.024(3) Uani 1 1 d . . . . .
H9 H 0.226237 0.352138 0.475309 0.029 Uiso 1 1 calc R U . . .
B1 B 0.2230(10) 0.1170(11) 0.4977(10) 0.021(3) Uani 1 1 d . . . . .
H1 H 0.290493 0.152749 0.490132 0.025 Uiso 1 1 calc R U . . .
Yb2 Yb 0.000000 0.000000 0.98286(5) 0.02312(19) Uani 1 2 d S T P . .
N7 N -0.0292(7) -0.1478(8) 1.1043(7) 0.023(2) Uani 1 1 d . . . . .
N8 N 0.0202(6) -0.2437(7) 1.0977(6) 0.017(2) Uani 1 1 d . . . . .
N9 N -0.0105(9) -0.1736(7) 0.8800(6) 0.021(2) Uani 1 1 d . . . . .
N10 N 0.0410(7) -0.2629(8) 0.9122(7) 0.023(2) Uani 1 1 d . . . . .
N11 N 0.1591(7) -0.0747(8) 1.0098(8) 0.024(2) Uani 1 1 d . . . . .
N12 N 0.1732(7) -0.1837(8) 1.0179(7) 0.019(2) Uani 1 1 d . . . . .
C10 C -0.0839(10) -0.1595(12) 1.1848(9) 0.031(3) Uani 1 1 d . . . . .
H10 H -0.125721 -0.104139 1.208170 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0725(11) -0.2612(12) 1.2302(11) 0.043(4) Uani 1 1 d . . . . .
H11 H -0.103068 -0.288561 1.288042 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0069(14) -0.3132(10) 1.1719(8) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.016042 -0.386100 1.181869 0.038 Uiso 1 1 calc R U . . .
C13 C -0.0465(9) -0.2026(11) 0.7909(9) 0.029(3) Uani 1 1 d . . . . .
H13 H -0.085492 -0.156933 0.750847 0.034 Uiso 1 1 calc R U . . .
C14 C -0.0184(9) -0.3086(11) 0.7663(9) 0.031(4) Uani 1 1 d . . . . .
H14 H -0.035107 -0.348858 0.708128 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0381(9) -0.3440(10) 0.8424(9) 0.027(3) Uani 1 1 d . . . . .
H15 H 0.069754 -0.413001 0.845758 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2435(9) -0.0292(10) 1.0150(9) 0.033(3) Uani 1 1 d . . . . .
H16 H 0.254349 0.048219 1.013069 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3137(9) -0.1068(11) 1.0236(9) 0.030(3) Uani 1 1 d . . . . .
H17 H 0.379510 -0.095064 1.027556 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2660(9) -0.2045(11) 1.0251(10) 0.034(3) Uani 1 1 d . . . . .
H18 H 0.293702 -0.275649 1.030276 0.040 Uiso 1 1 calc R U . . .
B2 B 0.0915(10) -0.2662(11) 1.0130(11) 0.023(3) Uani 1 1 d . . . . .
H2A H 0.119129 -0.346759 1.023134 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb1 N1 2.510(9) 2 ?
Yb1 N1 2.510(9) . ?
Yb1 N3 2.468(9) 2 ?
Yb1 N3 2.468(9) . ?
Yb1 N5 2.470(9) . ?
Yb1 N5 2.470(9) 2 ?
N1 N2 1.349(13) . ?
N1 C1 1.352(14) . ?
N2 C3 1.341(14) . ?
N2 B1 1.531(16) . ?
N3 N4 1.370(11) . ?
N3 C4 1.340(15) . ?
N4 C6 1.344(14) . ?
N4 B1 1.538(16) . ?
N5 N6 1.362(12) . ?
N5 C7 1.328(14) . ?
N6 C9 1.338(13) . ?
N6 B1 1.558(16) . ?
C1 H1A 0.9500 . ?
C1 C2 1.373(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(17) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.374(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(19) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.394(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(15) . ?
C9 H9 0.9500 . ?
B1 H1 1.0600 . ?
Yb2 N7 2.455(9) . ?
Yb2 N7 2.455(9) 2 ?
Yb2 N9 2.519(9) . ?
Yb2 N9 2.519(9) 2 ?
Yb2 N11 2.467(10) 2 ?
Yb2 N11 2.467(10) . ?
N7 N8 1.360(11) . ?
N7 C10 1.340(15) . ?
N8 C12 1.360(14) . ?
N8 B2 1.549(17) . ?
N9 N10 1.376(13) . ?
N9 C13 1.347(14) . ?
N10 C15 1.358(14) . ?
N10 B2 1.534(18) . ?
N11 N12 1.339(12) . ?
N11 C16 1.324(15) . ?
N12 C18 1.349(15) . ?
N12 B2 1.535(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.384(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.377(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(17) . ?
C18 H18 0.9500 . ?
B2 H2A 1.0600 . ?

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
N1 Yb1 N1 112.3(4) . 2 ?
N3 Yb1 N1 170.5(3) . 2 ?
N3 Yb1 N1 74.7(3) 2 2 ?
N3 Yb1 N1 170.5(3) 2 . ?
N3 Yb1 N1 74.7(3) . . ?
N3 Yb1 N3 99.2(4) 2 . ?
N3 Yb1 N5 91.1(3) . 2 ?
N3 Yb1 N5 79.4(3) . . ?
N3 Yb1 N5 79.4(3) 2 2 ?
N3 Yb1 N5 91.1(3) 2 . ?
N5 Yb1 N1 107.6(4) . 2 ?
N5 Yb1 N1 80.7(4) . . ?
N5 Yb1 N1 107.6(4) 2 . ?
N5 Yb1 N1 80.7(4) 2 2 ?
N5 Yb1 N5 165.5(5) . 2 ?
N2 N1 Yb1 117.2(7) . . ?
N2 N1 C1 106.1(10) . . ?
C1 N1 Yb1 135.9(9) . . ?
N1 N2 B1 123.5(9) . . ?
C3 N2 N1 110.2(10) . . ?
C3 N2 B1 126.3(11) . . ?
N4 N3 Yb1 118.9(6) . . ?
C4 N3 Yb1 136.0(8) . . ?
C4 N3 N4 105.1(9) . . ?
N3 N4 B1 122.3(9) . . ?
C6 N4 N3 109.0(10) . . ?
C6 N4 B1 128.6(11) . . ?
N6 N5 Yb1 118.8(7) . . ?
C7 N5 Yb1 136.3(8) . . ?
C7 N5 N6 104.9(9) . . ?
N5 N6 B1 122.5(9) . . ?
C9 N6 N5 110.9(9) . . ?
C9 N6 B1 126.5(10) . . ?
N1 C1 H1A 124.6 . . ?
N1 C1 C2 110.8(12) . . ?
C2 C1 H1A 124.6 . . ?
C1 C2 H2 127.7 . . ?
C1 C2 C3 104.7(11) . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 108.2(12) . . ?
N2 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
N3 C4 H4 123.8 . . ?
N3 C4 C5 112.5(12) . . ?
C5 C4 H4 123.8 . . ?
C4 C5 H5 128.2 . . ?
C6 C5 C4 103.6(11) . . ?
C6 C5 H5 128.2 . . ?
N4 C6 C5 109.9(11) . . ?
N4 C6 H6 125.1 . . ?
C5 C6 H6 125.1 . . ?
N5 C7 H7 124.0 . . ?
N5 C7 C8 111.9(10) . . ?
C8 C7 H7 124.0 . . ?
C7 C8 H8 128.0 . . ?
C9 C8 C7 104.0(10) . . ?
C9 C8 H8 128.0 . . ?
N6 C9 C8 108.3(10) . . ?
N6 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N2 B1 N4 110.8(10) . . ?
N2 B1 N6 110.2(10) . . ?
N2 B1 H1 108.2 . . ?
N4 B1 N6 111.1(10) . . ?
N4 B1 H1 108.2 . . ?
N6 B1 H1 108.2 . . ?
N7 Yb2 N7 96.8(4) . 2 ?
N7 Yb2 N9 75.3(3) 2 2 ?
N7 Yb2 N9 169.0(3) 2 . ?
N7 Yb2 N9 169.0(3) . 2 ?
N7 Yb2 N9 75.3(3) . . ?
N7 Yb2 N11 78.0(3) . . ?
N7 Yb2 N11 90.8(3) 2 . ?
N7 Yb2 N11 90.8(3) . 2 ?
N7 Yb2 N11 78.0(3) 2 2 ?
N9 Yb2 N9 113.5(4) . 2 ?
N11 Yb2 N9 109.4(4) . 2 ?
N11 Yb2 N9 80.2(4) . . ?
N11 Yb2 N9 80.2(4) 2 2 ?
N11 Yb2 N9 109.4(4) 2 . ?
N11 Yb2 N11 163.1(5) . 2 ?
N8 N7 Yb2 119.4(6) . . ?
C10 N7 Yb2 135.3(9) . . ?
C10 N7 N8 105.2(10) . . ?
N7 N8 B2 122.5(9) . . ?
C12 N8 N7 109.5(10) . . ?
C12 N8 B2 127.9(11) . . ?
N10 N9 Yb2 116.8(7) . . ?
C13 N9 Yb2 136.6(8) . . ?
C13 N9 N10 106.1(9) . . ?
N9 N10 B2 123.3(9) . . ?
C15 N10 N9 109.6(10) . . ?
C15 N10 B2 127.1(11) . . ?
N12 N11 Yb2 120.7(7) . . ?
C16 N11 Yb2 133.6(8) . . ?
C16 N11 N12 105.6(10) . . ?
N11 N12 C18 109.6(10) . . ?
N11 N12 B2 121.6(9) . . ?
C18 N12 B2 128.7(10) . . ?
N7 C10 H10 123.8 . . ?
N7 C10 C11 112.4(13) . . ?
C11 C10 H10 123.8 . . ?
C10 C11 H11 128.1 . . ?
C12 C11 C10 103.7(12) . . ?
C12 C11 H11 128.1 . . ?
N8 C12 C11 109.0(12) . . ?
N8 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
N9 C13 H13 125.0 . . ?
N9 C13 C14 110.1(11) . . ?
C14 C13 H13 125.0 . . ?
C13 C14 H14 126.8 . . ?
C15 C14 C13 106.4(11) . . ?
C15 C14 H14 126.8 . . ?
N10 C15 C14 107.8(11) . . ?
N10 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
N11 C16 H16 123.8 . . ?
N11 C16 C17 112.3(11) . . ?
C17 C16 H16 123.8 . . ?
C16 C17 H17 128.3 . . ?
C18 C17 C16 103.4(11) . . ?
C18 C17 H17 128.3 . . ?
N12 C18 C17 109.0(11) . . ?
N12 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
N8 B2 H2A 108.2 . . ?
N10 B2 N8 109.5(10) . . ?
N10 B2 N12 112.1(10) . . ?
N10 B2 H2A 108.2 . . ?
N12 B2 N8 110.6(10) . . ?
N12 B2 H2A 108.2 . . ?

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
Yb1 N1 N2 C3 169.5(8) . . . . ?
Yb1 N1 N2 B1 -12.3(14) . . . . ?
Yb1 N1 C1 C2 -168.7(10) . . . . ?
Yb1 N3 N4 C6 -179.3(8) . . . . ?
Yb1 N3 N4 B1 4.7(12) . . . . ?
Yb1 N3 C4 C5 179.6(8) . . . . ?
Yb1 N5 N6 C9 -178.8(7) . . . . ?
Yb1 N5 N6 B1 1.5(13) . . . . ?
Yb1 N5 C7 C8 177.3(9) . . . . ?
N1 N2 C3 C2 2.8(14) . . . . ?
N1 N2 B1 N4 -53.5(15) . . . . ?
N1 N2 B1 N6 69.8(14) . . . . ?
N1 C1 C2 C3 1.4(16) . . . . ?
N2 N1 C1 C2 0.2(15) . . . . ?
N3 N4 C6 C5 -0.5(14) . . . . ?
N3 N4 B1 N2 58.6(13) . . . . ?
N3 N4 B1 N6 -64.2(13) . . . . ?
N3 C4 C5 C6 -1.1(15) . . . . ?
N4 N3 C4 C5 0.9(14) . . . . ?
N5 N6 C9 C8 1.6(14) . . . . ?
N5 N6 B1 N2 -62.8(13) . . . . ?
N5 N6 B1 N4 60.3(14) . . . . ?
N5 C7 C8 C9 0.9(13) . . . . ?
N6 N5 C7 C8 0.0(12) . . . . ?
C1 N1 N2 C3 -1.9(14) . . . . ?
C1 N1 N2 B1 176.4(11) . . . . ?
C1 C2 C3 N2 -2.5(15) . . . . ?
C3 N2 B1 N4 124.4(12) . . . . ?
C3 N2 B1 N6 -112.2(13) . . . . ?
C4 N3 N4 C6 -0.2(13) . . . . ?
C4 N3 N4 B1 -176.3(10) . . . . ?
C4 C5 C6 N4 0.9(15) . . . . ?
C6 N4 B1 N2 -116.6(13) . . . . ?
C6 N4 B1 N6 120.6(13) . . . . ?
C7 N5 N6 C9 -1.0(12) . . . . ?
C7 N5 N6 B1 179.3(10) . . . . ?
C7 C8 C9 N6 -1.5(13) . . . . ?
C9 N6 B1 N2 117.6(12) . . . . ?
C9 N6 B1 N4 -119.3(12) . . . . ?
B1 N2 C3 C2 -175.4(11) . . . . ?
B1 N4 C6 C5 175.2(11) . . . . ?
B1 N6 C9 C8 -178.7(11) . . . . ?
Yb2 N7 N8 C12 179.8(8) . . . . ?
Yb2 N7 N8 B2 -3.0(12) . . . . ?
Yb2 N7 C10 C11 -178.5(9) . . . . ?
Yb2 N9 N10 C15 -171.8(7) . . . . ?
Yb2 N9 N10 B2 8.9(14) . . . . ?
Yb2 N9 C13 C14 171.1(10) . . . . ?
Yb2 N11 N12 C18 175.6(8) . . . . ?
Yb2 N11 N12 B2 -1.3(14) . . . . ?
Yb2 N11 C16 C17 -175.2(8) . . . . ?
N7 N8 C12 C11 -2.1(15) . . . . ?
N7 N8 B2 N10 -60.8(13) . . . . ?
N7 N8 B2 N12 63.3(13) . . . . ?
N7 C10 C11 C12 -0.3(17) . . . . ?
N8 N7 C10 C11 -0.9(15) . . . . ?
N9 N10 C15 C14 -2.3(14) . . . . ?
N9 N10 B2 N8 56.0(14) . . . . ?
N9 N10 B2 N12 -67.2(14) . . . . ?
N9 C13 C14 C15 -1.2(15) . . . . ?
N10 N9 C13 C14 -0.2(14) . . . . ?
N11 N12 C18 C17 1.2(14) . . . . ?
N11 N12 B2 N8 -60.2(14) . . . . ?
N11 N12 B2 N10 62.4(14) . . . . ?
N11 C16 C17 C18 -1.0(14) . . . . ?
N12 N11 C16 C17 1.7(14) . . . . ?
C10 N7 N8 C12 1.8(13) . . . . ?
C10 N7 N8 B2 179.0(10) . . . . ?
C10 C11 C12 N8 1.4(16) . . . . ?
C12 N8 B2 N10 115.9(13) . . . . ?
C12 N8 B2 N12 -120.1(13) . . . . ?
C13 N9 N10 C15 1.5(13) . . . . ?
C13 N9 N10 B2 -177.8(11) . . . . ?
C13 C14 C15 N10 2.1(14) . . . . ?
C15 N10 B2 N8 -123.3(12) . . . . ?
C15 N10 B2 N12 113.6(13) . . . . ?
C16 N11 N12 C18 -1.8(14) . . . . ?
C16 N11 N12 B2 -178.7(10) . . . . ?
C16 C17 C18 N12 -0.1(13) . . . . ?
C18 N12 B2 N8 123.6(12) . . . . ?
C18 N12 B2 N10 -113.8(13) . . . . ?
B2 N8 C12 C11 -179.0(11) . . . . ?
B2 N10 C15 C14 177.0(11) . . . . ?
B2 N12 C18 C17 177.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(3)
2 0.09(3)

### END OF CIF 1-Yb
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Eu_THF_s
_database_code_depnum_ccdc_archive 'CCDC 2161064'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Eu(Tp)2(THF)2] 
#tc8_2e_eutp2thf_thf_hex_150k_pl
_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 B2 Eu N12 O2, C4 H8 O'
_chemical_formula_sum            'C30 H44 B2 Eu N12 O3'
_chemical_formula_weight         794.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.5364(6)
_cell_length_b                   16.0680(6)
_cell_length_c                   15.1359(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3535.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0939 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.8545.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16321
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.889
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                3015
_reflns_number_total             4511
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.01(4)
 -0.01(4)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
3. Restrained distances
 C18_$1-C18 \\sim C18-C17 \\sim C18_$1-C17_$1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C18 \\sim C18 \\sim C17 \\sim C17: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
5.a Riding coordinates:
 B1(H1A), B2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C13(H13A,H13B), C16(H16A,H16B), C18(H18A,
 H18B), C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C4(H4), C1(H1), C12(H12), C7(H7), C2(H2), C3(H3), C11(H11),
 C8(H8), C10(H10), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.000000 0.25185(4) 0.60530(12) 0.01924(13) Uani 1 2 d S T P . .
O1 O 0.1303(4) 0.1368(4) 0.5764(3) 0.0303(15) Uani 1 1 d . . . . .
N2 N 0.0878(5) 0.3826(5) 0.4293(4) 0.0230(16) Uani 1 1 d . . . . .
N6 N 0.000000 0.1664(7) 0.8300(6) 0.024(2) Uani 1 2 d S T P . .
N3 N 0.000000 0.4205(5) 0.6095(10) 0.0250(19) Uani 1 2 d S T P . .
N1 N 0.1092(6) 0.3143(6) 0.4790(6) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.000000 0.4727(8) 0.5378(8) 0.019(3) Uani 1 2 d S T P . .
N5 N 0.000000 0.1415(7) 0.7435(6) 0.027(2) Uani 1 2 d S T P . .
N7 N -0.1112(6) 0.3009(6) 0.7336(6) 0.025(2) Uani 1 1 d . . . . .
N8 N -0.0875(4) 0.3036(5) 0.8207(4) 0.0208(15) Uani 1 1 d . . . . .
C9 C 0.000000 0.1006(8) 0.8841(8) 0.032(3) Uani 1 2 d S T P . .
H9 H 0.000000 0.102187 0.946809 0.039 Uiso 1 2 calc R U P . .
C14 C 0.2170(8) 0.0169(7) 0.5403(8) 0.050(3) Uani 1 1 d . . . . .
H14A H 0.204246 -0.043457 0.535593 0.061 Uiso 1 1 calc R U . . .
H14B H 0.269662 0.031110 0.501744 0.061 Uiso 1 1 calc R U . . .
C6 C 0.000000 0.5499(12) 0.5641(11) 0.027(4) Uani 1 2 d S T P . .
H6 H 0.000000 0.596674 0.525690 0.033 Uiso 1 2 calc R U P . .
C4 C 0.000000 0.4690(12) 0.6799(11) 0.029(4) Uani 1 2 d S T P . .
H4 H 0.000000 0.449384 0.739112 0.035 Uiso 1 2 calc R U P . .
C1 C 0.1921(6) 0.2890(7) 0.4490(6) 0.033(2) Uani 1 1 d . . . . .
H1 H 0.225236 0.242920 0.471934 0.040 Uiso 1 1 calc R U . . .
C12 C -0.1460(6) 0.3525(6) 0.8664(6) 0.029(2) Uani 1 1 d . . . . .
H12 H -0.143202 0.364398 0.927795 0.035 Uiso 1 1 calc R U . . .
C7 C 0.000000 0.0607(9) 0.7467(9) 0.028(3) Uani 1 2 d S T P . .
H7 H 0.000000 0.026448 0.695539 0.033 Uiso 1 2 calc R U P . .
C15 C 0.2353(8) 0.0418(8) 0.6348(7) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.198446 0.007888 0.676371 0.061 Uiso 1 1 calc R U . . .
H15B H 0.301298 0.035945 0.649631 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2226(7) 0.3389(6) 0.3804(6) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.278133 0.334176 0.347683 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1324(7) 0.0681(7) 0.5167(6) 0.039(3) Uani 1 1 d . . . . .
H13A H 0.136555 0.087999 0.454910 0.046 Uiso 1 1 calc R U . . .
H13B H 0.076020 0.034066 0.522944 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1547(6) 0.3963(6) 0.3707(5) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.154753 0.439920 0.328255 0.030 Uiso 1 1 calc R U . . .
C11 C -0.2113(6) 0.3823(6) 0.8067(6) 0.031(2) Uani 1 1 d . . . . .
H11 H -0.261913 0.418047 0.818392 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2065(7) 0.1297(7) 0.6367(6) 0.041(3) Uani 1 1 d . . . . .
H16A H 0.187488 0.145901 0.697050 0.049 Uiso 1 1 calc R U . . .
H16B H 0.257750 0.166228 0.617852 0.049 Uiso 1 1 calc R U . . .
C8 C 0.000000 0.0296(9) 0.8320(9) 0.035(3) Uani 1 2 d S T P . .
H8 H 0.000000 -0.026931 0.850392 0.042 Uiso 1 2 calc R U P . .
C10 C -0.1853(6) 0.3479(6) 0.7265(6) 0.027(2) Uani 1 1 d . . . . .
H10 H -0.217237 0.357060 0.672549 0.033 Uiso 1 1 calc R U . . .
C5 C 0.000000 0.5550(13) 0.6555(11) 0.035(4) Uani 1 2 d S T P . .
H5 H 0.000000 0.602909 0.692207 0.042 Uiso 1 2 calc R U P . .
B1 B 0.000000 0.4350(11) 0.4443(10) 0.025(4) Uani 1 2 d S T P . .
H1A H 0.000000 0.484624 0.398116 0.030 Uiso 1 2 d R U P . .
B2 B 0.000000 0.2586(10) 0.8559(8) 0.023(3) Uani 1 2 d S T P . .
H2A H 0.000000 0.262499 0.925822 0.028 Uiso 1 2 d R U P . .
O2 O 0.000000 0.1315(7) 0.1134(10) 0.063(3) Uani 1 2 d S T P . .
C18 C 0.0502(5) 0.2086(11) 0.2321(10) 0.105(6) Uani 1 1 d D U . . .
H18A H 0.074573 0.174622 0.281365 0.126 Uiso 1 1 calc R U . . .
H18B H 0.074573 0.265955 0.237317 0.126 Uiso 1 1 calc R U . . .
C17 C 0.0742(9) 0.1720(11) 0.1465(10) 0.106(6) Uani 1 1 d D U . . .
H17A H 0.093768 0.216313 0.105124 0.128 Uiso 1 1 calc R U . . .
H17B H 0.125986 0.132562 0.153868 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Eu1 O1 2.683(6) 3 ?
Eu1 O1 2.683(6) . ?
Eu1 N3 2.710(9) . ?
Eu1 N1 2.680(9) . ?
Eu1 N1 2.680(9) 3 ?
Eu1 N5 2.743(10) . ?
Eu1 N7 2.647(8) 3 ?
Eu1 N7 2.647(8) . ?
O1 C13 1.427(10) . ?
O1 C16 1.440(10) . ?
N2 N1 1.367(12) . ?
N2 C3 1.335(11) . ?
N2 B1 1.544(12) . ?
N6 N5 1.369(13) . ?
N6 C9 1.337(15) . ?
N6 B2 1.532(17) . ?
N3 N4 1.373(16) . ?
N3 C4 1.320(18) . ?
N1 C1 1.349(13) . ?
N4 C6 1.30(2) . ?
N4 B1 1.540(19) . ?
N5 C7 1.298(16) . ?
N7 N8 1.362(10) . ?
N7 C10 1.320(12) . ?
N8 C12 1.348(10) . ?
N8 B2 1.558(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.508(15) . ?
C14 C13 1.521(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.43(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.395(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.473(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.359(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
B1 H1A 1.0608 . ?
B2 H2A 1.0605 . ?
O2 C17 1.356(15) . ?
O2 C17 1.356(15) 3 ?
C18 C18 1.459(16) 3 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.465(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
O1 Eu1 O1 89.8(3) . 3 ?
O1 Eu1 N3 133.84(16) 3 . ?
O1 Eu1 N3 133.84(16) . . ?
O1 Eu1 N5 71.28(19) . . ?
O1 Eu1 N5 71.28(19) 3 . ?
N3 Eu1 N5 128.9(4) . . ?
N1 Eu1 O1 73.9(2) 3 3 ?
N1 Eu1 O1 124.0(3) 3 . ?
N1 Eu1 O1 73.9(2) . . ?
N1 Eu1 O1 124.0(3) . 3 ?
N1 Eu1 N3 69.1(3) . . ?
N1 Eu1 N3 69.1(3) 3 . ?
N1 Eu1 N1 72.7(4) 3 . ?
N1 Eu1 N5 141.8(2) . . ?
N1 Eu1 N5 141.8(2) 3 . ?
N7 Eu1 O1 83.9(2) 3 . ?
N7 Eu1 O1 83.9(2) . 3 ?
N7 Eu1 O1 139.1(3) 3 3 ?
N7 Eu1 O1 139.1(3) . . ?
N7 Eu1 N3 71.6(3) . . ?
N7 Eu1 N3 71.6(3) 3 . ?
N7 Eu1 N1 92.9(2) . 3 ?
N7 Eu1 N1 140.7(2) 3 3 ?
N7 Eu1 N1 92.9(2) 3 . ?
N7 Eu1 N1 140.7(2) . . ?
N7 Eu1 N5 68.5(3) 3 . ?
N7 Eu1 N5 68.5(3) . . ?
N7 Eu1 N7 75.3(4) 3 . ?
C13 O1 Eu1 130.7(5) . . ?
C13 O1 C16 108.8(7) . . ?
C16 O1 Eu1 119.6(5) . . ?
N1 N2 B1 123.0(8) . . ?
C3 N2 N1 109.4(8) . . ?
C3 N2 B1 127.5(9) . . ?
N5 N6 B2 121.8(9) . . ?
C9 N6 N5 110.7(11) . . ?
C9 N6 B2 127.5(11) . . ?
N4 N3 Eu1 126.3(9) . . ?
C4 N3 Eu1 127.6(11) . . ?
C4 N3 N4 106.1(9) . . ?
N2 N1 Eu1 123.9(6) . . ?
C1 N1 Eu1 131.0(7) . . ?
C1 N1 N2 105.1(8) . . ?
N3 N4 B1 119.1(12) . . ?
C6 N4 N3 109.9(12) . . ?
C6 N4 B1 131.0(14) . . ?
N6 N5 Eu1 122.7(8) . . ?
C7 N5 Eu1 132.4(9) . . ?
C7 N5 N6 104.9(10) . . ?
N8 N7 Eu1 124.4(6) . . ?
C10 N7 Eu1 127.5(7) . . ?
C10 N7 N8 105.5(8) . . ?
N7 N8 B2 121.5(7) . . ?
C12 N8 N7 110.9(7) . . ?
C12 N8 B2 127.6(8) . . ?
N6 C9 H9 126.2 . . ?
N6 C9 C8 107.6(11) . . ?
C8 C9 H9 126.2 . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C15 C14 C13 102.9(9) . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
N4 C6 H6 124.4 . . ?
N4 C6 C5 111.2(19) . . ?
C5 C6 H6 124.4 . . ?
N3 C4 H4 124.4 . . ?
N3 C4 C5 111.2(14) . . ?
C5 C4 H4 124.4 . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.4(9) . . ?
C2 C1 H1 124.3 . . ?
N8 C12 H12 126.4 . . ?
N8 C12 C11 107.3(8) . . ?
C11 C12 H12 126.4 . . ?
N5 C7 H7 123.3 . . ?
N5 C7 C8 113.3(12) . . ?
C8 C7 H7 123.3 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 C14 102.8(8) . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
C1 C2 H2 128.0 . . ?
C3 C2 C1 104.0(8) . . ?
C3 C2 H2 128.0 . . ?
O1 C13 C14 106.7(8) . . ?
O1 C13 H13A 110.4 . . ?
O1 C13 H13B 110.4 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N2 C3 C2 110.2(8) . . ?
N2 C3 H3 124.9 . . ?
C2 C3 H3 124.9 . . ?
C12 C11 H11 127.9 . . ?
C10 C11 C12 104.2(8) . . ?
C10 C11 H11 127.9 . . ?
O1 C16 C15 106.4(8) . . ?
O1 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C9 C8 H8 128.3 . . ?
C7 C8 C9 103.5(12) . . ?
C7 C8 H8 128.3 . . ?
N7 C10 C11 112.2(9) . . ?
N7 C10 H10 123.9 . . ?
C11 C10 H10 123.9 . . ?
C6 C5 C4 101.6(19) . . ?
C6 C5 H5 129.2 . . ?
C4 C5 H5 129.2 . . ?
N2 B1 N2 111.4(12) . 3 ?
N2 B1 H1A 108.2 . . ?
N2 B1 H1A 108.2 3 . ?
N4 B1 N2 110.4(7) . 3 ?
N4 B1 N2 110.4(7) . . ?
N4 B1 H1A 108.0 . . ?
N6 B2 N8 111.2(7) . 3 ?
N6 B2 N8 111.2(7) . . ?
N6 B2 H2A 108.2 . . ?
N8 B2 N8 109.5(10) 3 . ?
N8 B2 H2A 108.3 . . ?
N8 B2 H2A 108.3 3 . ?
C17 O2 C17 105.5(16) . 3 ?
C18 C18 H18A 111.0 3 . ?
C18 C18 H18B 111.0 3 . ?
C18 C18 C17 103.8(6) 3 . ?
H18A C18 H18B 109.0 . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
O2 C17 C18 109.2(11) . . ?
O2 C17 H17A 109.8 . . ?
O2 C17 H17B 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?

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
Eu1 O1 C13 C14 -170.9(6) . . . . ?
Eu1 O1 C16 C15 150.3(7) . . . . ?
Eu1 N3 N4 C6 180.000(5) . . . . ?
Eu1 N3 N4 B1 0.000(5) . . . . ?
Eu1 N3 C4 C5 180.000(5) . . . . ?
Eu1 N1 C1 C2 178.2(7) . . . . ?
Eu1 N5 C7 C8 180.000(3) . . . . ?
Eu1 N7 N8 C12 162.1(6) . . . . ?
Eu1 N7 N8 B2 -14.6(12) . . . . ?
Eu1 N7 C10 C11 -161.6(7) . . . . ?
N2 N1 C1 C2 -1.1(12) . . . . ?
N6 N5 C7 C8 0.000(4) . . . . ?
N6 C9 C8 C7 0.000(4) . . . . ?
N3 N4 C6 C5 0.000(6) . . . . ?
N3 N4 B1 N2 61.8(9) . . . 3 ?
N3 N4 B1 N2 -61.8(9) . . . . ?
N3 C4 C5 C6 0.000(6) . . . . ?
N1 N2 C3 C2 -0.9(11) . . . . ?
N1 N2 B1 N2 -62.0(13) . . . 3 ?
N1 N2 B1 N4 61.1(13) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
N4 N3 C4 C5 0.000(6) . . . . ?
N4 C6 C5 C4 0.000(6) . . . . ?
N5 N6 C9 C8 0.000(4) . . . . ?
N5 N6 B2 N8 61.2(6) . . . . ?
N5 N6 B2 N8 -61.2(6) . . . 3 ?
N5 C7 C8 C9 0.000(4) . . . . ?
N7 N8 C12 C11 0.6(11) . . . . ?
N7 N8 B2 N6 -54.0(11) . . . . ?
N7 N8 B2 N8 69.3(13) . . . 3 ?
N8 N7 C10 C11 0.4(11) . . . . ?
N8 C12 C11 C10 -0.4(10) . . . . ?
C9 N6 N5 Eu1 180.000(2) . . . . ?
C9 N6 N5 C7 0.000(4) . . . . ?
C9 N6 B2 N8 118.8(6) . . . 3 ?
C9 N6 B2 N8 -118.8(6) . . . . ?
C14 C15 C16 O1 33.7(12) . . . . ?
C6 N4 B1 N2 118.2(9) . . . . ?
C6 N4 B1 N2 -118.2(9) . . . 3 ?
C4 N3 N4 C6 0.000(5) . . . . ?
C4 N3 N4 B1 180.000(4) . . . . ?
C1 C2 C3 N2 0.2(11) . . . . ?
C12 N8 B2 N6 129.9(9) . . . . ?
C12 N8 B2 N8 -106.8(10) . . . 3 ?
C12 C11 C10 N7 0.0(12) . . . . ?
C15 C14 C13 O1 22.1(11) . . . . ?
C13 O1 C16 C15 -20.3(11) . . . . ?
C13 C14 C15 C16 -33.5(12) . . . . ?
C3 N2 N1 Eu1 -178.1(6) . . . . ?
C3 N2 N1 C1 1.2(11) . . . . ?
C3 N2 B1 N2 120.2(10) . . . 3 ?
C3 N2 B1 N4 -116.7(11) . . . . ?
C16 O1 C13 C14 -1.7(11) . . . . ?
C10 N7 N8 C12 -0.6(11) . . . . ?
C10 N7 N8 B2 -177.3(9) . . . . ?
B1 N2 N1 Eu1 3.7(12) . . . . ?
B1 N2 N1 C1 -176.9(9) . . . . ?
B1 N2 C3 C2 177.1(9) . . . . ?
B1 N4 C6 C5 180.000(4) . . . . ?
B2 N6 N5 Eu1 0.000(3) . . . . ?
B2 N6 N5 C7 180.000(3) . . . . ?
B2 N6 C9 C8 180.000(4) . . . . ?
B2 N8 C12 C11 177.1(9) . . . . ?
C18 C18 C17 O2 -17.5(15) 3 . . . ?
C17 O2 C17 C18 29(2) 3 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.01(4)
2 -0.01(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Yb_Ph3PO
_database_code_depnum_ccdc_archive 'CCDC 2161068'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Yb(Tp)2(OPPh3)2]
#mo_tc8_1bp_sc1_tol_hex_150k_0m
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 B2 N12 O P Yb'
_chemical_formula_sum            'C36 H35 B2 N12 O P Yb'
_chemical_formula_weight         877.39
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7840(4)
_cell_length_b                   12.0768(4)
_cell_length_c                   14.8349(5)
_cell_angle_alpha                73.4450(10)
_cell_angle_beta                 83.8410(10)
_cell_angle_gamma                65.6540(10)
_cell_volume                     1843.60(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.8734.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7065
_reflns_number_total             9157
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.028
_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)+(0.0340P)²+0.1320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Restrained distances
 C32-C31 = C32A-C31 = C33-C32 = C33A-C32A = C34-C33 = C34-C33A = C35A-C34 =
 C35-C34 = C36A-C35A = C36-C35 = C36A-C31 = C36-C31
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32 \\sim C32A \\sim C33 \\sim C33A \\sim C35A \\sim C35 \\sim C36A \\sim C36:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
4. Others
 Sof(H34A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=
 Sof(H36)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34A),
 C34(H34), C35(H35), C36(H36), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.3487(5) 0.9265(4) 0.1689(4) 0.0251(11) Uani 1 1 d . . . . .
H1 H 0.323098 1.025289 0.146044 0.030 Uiso 1 1 calc R U . . .
C1 C 0.6705(4) 0.7073(4) 0.1748(3) 0.0321(11) Uani 1 1 d . . . . .
H1A H 0.735979 0.625587 0.190283 0.038 Uiso 1 1 calc R U . . .
N1 N 0.5513(3) 0.7315(3) 0.1960(3) 0.0280(9) Uani 1 1 d . . . . .
O1 O 0.6401(3) 0.4492(3) 0.2600(2) 0.0294(7) Uani 1 1 d . . . . .
P1 P 0.76404(10) 0.34208(9) 0.26939(8) 0.0209(2) Uani 1 1 d . . . . .
Yb1 Yb 0.42577(2) 0.58879(2) 0.24556(2) 0.02276(6) Uani 1 1 d . . . . .
B2 B 0.2759(5) 0.3658(5) 0.2982(4) 0.0290(12) Uani 1 1 d . . . . .
H2 H 0.234146 0.299940 0.312927 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6870(4) 0.8168(4) 0.1271(4) 0.0360(11) Uani 1 1 d . . . . .
H2A H 0.762486 0.824643 0.104074 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4901(3) 0.8593(3) 0.1625(2) 0.0239(8) Uani 1 1 d . . . . .
C3 C 0.5703(4) 0.9106(4) 0.1209(3) 0.0325(11) Uani 1 1 d . . . . .
H3 H 0.549389 0.997634 0.091855 0.039 Uiso 1 1 calc R U . . .
N3 N 0.3140(3) 0.7732(3) 0.3163(3) 0.0250(8) Uani 1 1 d . . . . .
C4 C 0.2609(4) 0.7807(4) 0.3994(3) 0.0326(11) Uani 1 1 d . . . . .
H4 H 0.252730 0.712004 0.446187 0.039 Uiso 1 1 calc R U . . .
N4 N 0.3060(3) 0.8919(3) 0.2707(2) 0.0232(8) Uani 1 1 d . . . . .
C5 C 0.2189(5) 0.9030(4) 0.4083(4) 0.0398(12) Uani 1 1 d . . . . .
H5 H 0.178424 0.933024 0.460716 0.048 Uiso 1 1 calc R U . . .
N5 N 0.3200(3) 0.7658(3) 0.1034(3) 0.0263(8) Uani 1 1 d . . . . .
C6 C 0.2482(4) 0.9702(4) 0.3257(4) 0.0346(11) Uani 1 1 d . . . . .
H6 H 0.230846 1.057658 0.309596 0.042 Uiso 1 1 calc R U . . .
N6 N 0.2854(3) 0.8881(3) 0.1043(3) 0.0268(8) Uani 1 1 d . . . . .
C7 C 0.2445(5) 0.7697(5) 0.0407(3) 0.0374(12) Uani 1 1 d . . . . .
H7 H 0.247826 0.697461 0.025012 0.045 Uiso 1 1 calc R U . . .
N7 N 0.4081(3) 0.4195(3) 0.3925(3) 0.0274(8) Uani 1 1 d . . . . .
C8 C 0.1613(5) 0.8906(5) 0.0015(4) 0.0534(15) Uani 1 1 d . . . . .
H8 H 0.098073 0.917511 -0.044155 0.064 Uiso 1 1 calc R U . . .
N8 N 0.3484(3) 0.3457(3) 0.3865(2) 0.0250(8) Uani 1 1 d . . . . .
C9 C 0.1904(5) 0.9637(5) 0.0433(4) 0.0427(13) Uani 1 1 d . . . . .
H9 H 0.150016 1.052778 0.031213 0.051 Uiso 1 1 calc R U . . .
N9 N 0.4254(3) 0.4218(3) 0.1740(3) 0.0264(8) Uani 1 1 d . . . . .
C10 C 0.4576(4) 0.3725(4) 0.4786(3) 0.0342(11) Uani 1 1 d . . . . .
H10 H 0.505240 0.405315 0.502308 0.041 Uiso 1 1 calc R U . . .
N10 N 0.3638(3) 0.3466(3) 0.2139(2) 0.0249(8) Uani 1 1 d . . . . .
C11 C 0.4317(5) 0.2699(5) 0.5299(4) 0.0391(12) Uani 1 1 d . . . . .
H11 H 0.456799 0.220580 0.592468 0.047 Uiso 1 1 calc R U . . .
N11 N 0.2012(3) 0.6033(3) 0.2543(3) 0.0311(9) Uani 1 1 d . . . . .
C12 C 0.3614(4) 0.2567(4) 0.4689(3) 0.0328(11) Uani 1 1 d . . . . .
H12 H 0.327336 0.194956 0.482412 0.039 Uiso 1 1 calc R U . . .
N12 N 0.1735(3) 0.4995(3) 0.2745(3) 0.0267(8) Uani 1 1 d . . . . .
C13 C 0.4896(4) 0.3771(4) 0.1032(3) 0.0312(11) Uani 1 1 d . . . . .
H13 H 0.542436 0.411024 0.063027 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4695(5) 0.2752(4) 0.0957(4) 0.0395(12) Uani 1 1 d . . . . .
H14 H 0.503703 0.227367 0.051118 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3894(5) 0.2586(4) 0.1667(4) 0.0392(12) Uani 1 1 d . . . . .
H15 H 0.356912 0.195497 0.180643 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0914(4) 0.7018(4) 0.2385(3) 0.0325(11) Uani 1 1 d . . . . .
H16 H 0.081331 0.787306 0.221937 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0056(4) 0.6635(5) 0.2494(3) 0.0331(11) Uani 1 1 d . . . . .
H17 H -0.092126 0.715491 0.242694 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0497(4) 0.5340(5) 0.2720(3) 0.0302(11) Uani 1 1 d . . . . .
H18 H 0.007939 0.478837 0.283771 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8517(4) 0.3318(4) 0.3658(3) 0.0238(9) Uani 1 1 d . . . . .
C20 C 0.8144(4) 0.4380(4) 0.4001(3) 0.0308(11) Uani 1 1 d . . . . .
H20 H 0.743258 0.511582 0.373919 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8811(5) 0.4356(5) 0.4723(4) 0.0431(14) Uani 1 1 d . . . . .
H21 H 0.855180 0.507583 0.495924 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9849(5) 0.3296(6) 0.5102(4) 0.0468(14) Uani 1 1 d . . . . .
H22 H 1.030872 0.329072 0.559336 0.056 Uiso 1 1 calc R U . . .
C23 C 1.0222(5) 0.2244(5) 0.4770(3) 0.0418(13) Uani 1 1 d . . . . .
H23 H 1.093962 0.151462 0.503033 0.050 Uiso 1 1 calc R U . . .
C24 C 0.9550(4) 0.2253(4) 0.4059(3) 0.0314(11) Uani 1 1 d . . . . .
H24 H 0.979926 0.151938 0.384280 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8548(4) 0.3601(4) 0.1645(3) 0.0245(9) Uani 1 1 d . . . . .
C26 C 0.7930(4) 0.4394(4) 0.0806(3) 0.0297(10) Uani 1 1 d . . . . .
H26 H 0.706075 0.489016 0.080799 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8570(5) 0.4466(5) -0.0030(3) 0.0370(12) Uani 1 1 d . . . . .
H27 H 0.813619 0.500252 -0.059968 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9839(5) 0.3763(4) -0.0044(3) 0.0357(12) Uani 1 1 d . . . . .
H28 H 1.027189 0.379998 -0.062235 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0472(5) 0.3009(4) 0.0787(3) 0.0362(12) Uani 1 1 d . . . . .
H29 H 1.134794 0.254693 0.078359 0.043 Uiso 1 1 calc R U . . .
C30 C 0.9836(4) 0.2924(4) 0.1623(3) 0.0288(10) Uani 1 1 d . . . . .
H30 H 1.027922 0.239860 0.219148 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7546(4) 0.1917(4) 0.2889(3) 0.0257(10) Uani 1 1 d D . . . .
C32 C 0.8068(16) 0.1172(13) 0.2283(10) 0.049(3) Uani 0.525(16) 1 d D U P A 1
H32 H 0.857972 0.138559 0.178401 0.059 Uiso 0.525(16) 1 calc R U P A 1
C33 C 0.7833(16) 0.0096(12) 0.2412(9) 0.054(4) Uani 0.525(16) 1 d D U P A 1
H33 H 0.811906 -0.037183 0.195632 0.065 Uiso 0.525(16) 1 calc R U P A 1
C34 C 0.7210(5) -0.0301(5) 0.3169(4) 0.0469(14) Uani 1 1 d D . . . .
H34A H 0.704388 -0.100794 0.317229 0.056 Uiso 0.475(16) 1 calc R U P A 2
H34 H 0.720536 -0.111766 0.331456 0.056 Uiso 0.525(16) 1 calc R U P A 1
C35 C 0.6591(16) 0.0494(14) 0.3714(12) 0.043(4) Uani 0.525(16) 1 d D U P A 1
H35 H 0.603713 0.029168 0.418029 0.052 Uiso 0.525(16) 1 calc R U P A 1
C36 C 0.6758(13) 0.1597(14) 0.3600(11) 0.037(4) Uani 0.525(16) 1 d D U P A 1
H36 H 0.634331 0.213217 0.399849 0.045 Uiso 0.525(16) 1 calc R U P A 1
C32A C 0.8515(15) 0.0863(11) 0.2705(13) 0.050(4) Uani 0.475(16) 1 d D U P A 2
H32A H 0.927501 0.091666 0.245976 0.059 Uiso 0.475(16) 1 calc R U P A 2
C33A C 0.8382(14) -0.0264(12) 0.2876(13) 0.057(4) Uani 0.475(16) 1 d D U P A 2
H33A H 0.906547 -0.100228 0.279774 0.069 Uiso 0.475(16) 1 calc R U P A 2
C35A C 0.6340(16) 0.0678(15) 0.3440(13) 0.036(4) Uani 0.475(16) 1 d D U P A 2
H35A H 0.561856 0.060139 0.375280 0.043 Uiso 0.475(16) 1 calc R U P A 2
C36A C 0.6485(13) 0.1800(16) 0.3269(13) 0.038(4) Uani 0.475(16) 1 d D U P A 2
H36A H 0.582749 0.250441 0.342037 0.045 Uiso 0.475(16) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 H1 1.0600 . ?
B1 N2 1.530(6) . ?
B1 N4 1.536(6) . ?
B1 N6 1.543(6) . ?
C1 H1A 0.9500 . ?
C1 N1 1.334(5) . ?
C1 C2 1.392(6) . ?
N1 Yb1 2.616(3) . ?
N1 N2 1.367(4) . ?
O1 P1 1.486(3) . ?
O1 Yb1 2.381(3) . ?
P1 C19 1.799(4) . ?
P1 C25 1.803(4) . ?
P1 C31 1.804(4) . ?
Yb1 N3 2.532(3) . ?
Yb1 N5 2.524(4) . ?
Yb1 N7 2.586(4) . ?
Yb1 N9 2.534(3) . ?
Yb1 N11 2.571(4) . ?
B2 H2 1.0600 . ?
B2 N8 1.546(6) . ?
B2 N10 1.543(6) . ?
B2 N12 1.533(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.366(6) . ?
N2 C3 1.341(5) . ?
C3 H3 0.9500 . ?
N3 C4 1.331(5) . ?
N3 N4 1.368(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
N4 C6 1.347(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(7) . ?
N5 N6 1.365(5) . ?
N5 C7 1.332(6) . ?
C6 H6 0.9500 . ?
N6 C9 1.345(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(7) . ?
N7 N8 1.369(5) . ?
N7 C10 1.329(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(7) . ?
N8 C12 1.352(5) . ?
C9 H9 0.9500 . ?
N9 N10 1.359(5) . ?
N9 C13 1.336(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
N10 C15 1.351(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(7) . ?
N11 N12 1.367(5) . ?
N11 C16 1.335(5) . ?
C12 H12 0.9500 . ?
N12 C18 1.343(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(6) . ?
C19 C24 1.385(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 C30 1.399(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(11) . ?
C31 C36 1.406(13) . ?
C31 C32A 1.390(12) . ?
C31 C36A 1.361(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(11) . ?
C34 H34A 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.360(14) . ?
C34 C33A 1.418(13) . ?
C34 C35A 1.340(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(14) . ?
C36 H36 0.9500 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.383(13) . ?
C33A H33A 0.9500 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.383(15) . ?
C36A H36A 0.9500 . ?

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
N2 B1 H1 109.1 . . ?
N2 B1 N4 110.5(4) . . ?
N2 B1 N6 109.1(4) . . ?
N4 B1 H1 109.1 . . ?
N4 B1 N6 110.0(4) . . ?
N6 B1 H1 109.1 . . ?
N1 C1 H1A 124.3 . . ?
N1 C1 C2 111.4(4) . . ?
C2 C1 H1A 124.3 . . ?
C1 N1 Yb1 132.8(3) . . ?
C1 N1 N2 105.1(3) . . ?
N2 N1 Yb1 120.2(2) . . ?
P1 O1 Yb1 168.16(18) . . ?
O1 P1 C19 110.82(19) . . ?
O1 P1 C25 111.40(19) . . ?
O1 P1 C31 113.25(18) . . ?
C19 P1 C25 107.5(2) . . ?
C19 P1 C31 107.5(2) . . ?
C25 P1 C31 106.06(19) . . ?
O1 Yb1 N1 73.85(10) . . ?
O1 Yb1 N3 128.31(11) . . ?
O1 Yb1 N5 126.43(11) . . ?
O1 Yb1 N7 82.38(11) . . ?
O1 Yb1 N9 78.87(10) . . ?
O1 Yb1 N11 144.91(10) . . ?
N3 Yb1 N1 73.69(11) . . ?
N3 Yb1 N7 95.54(11) . . ?
N3 Yb1 N9 151.43(11) . . ?
N3 Yb1 N11 78.43(11) . . ?
N5 Yb1 N1 71.56(11) . . ?
N5 Yb1 N3 77.88(11) . . ?
N5 Yb1 N7 147.89(11) . . ?
N5 Yb1 N9 92.92(11) . . ?
N5 Yb1 N11 76.34(12) . . ?
N7 Yb1 N1 137.24(11) . . ?
N9 Yb1 N1 129.33(12) . . ?
N9 Yb1 N7 77.88(11) . . ?
N9 Yb1 N11 73.10(11) . . ?
N11 Yb1 N1 140.98(11) . . ?
N11 Yb1 N7 71.55(11) . . ?
N8 B2 H2 109.0 . . ?
N10 B2 H2 109.0 . . ?
N10 B2 N8 110.9(4) . . ?
N12 B2 H2 109.0 . . ?
N12 B2 N8 108.9(4) . . ?
N12 B2 N10 110.0(4) . . ?
C1 C2 H2A 127.7 . . ?
C3 C2 C1 104.5(4) . . ?
C3 C2 H2A 127.7 . . ?
N1 N2 B1 122.2(3) . . ?
C3 N2 B1 127.4(4) . . ?
C3 N2 N1 110.3(3) . . ?
C2 C3 H3 125.7 . . ?
N2 C3 C2 108.6(4) . . ?
N2 C3 H3 125.7 . . ?
C4 N3 Yb1 132.1(3) . . ?
C4 N3 N4 105.9(3) . . ?
N4 N3 Yb1 121.8(3) . . ?
N3 C4 H4 124.7 . . ?
N3 C4 C5 110.7(4) . . ?
C5 C4 H4 124.7 . . ?
N3 N4 B1 122.7(3) . . ?
C6 N4 B1 127.4(4) . . ?
C6 N4 N3 109.7(4) . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.2(4) . . ?
C6 C5 H5 127.4 . . ?
N6 N5 Yb1 120.2(3) . . ?
C7 N5 Yb1 128.5(3) . . ?
C7 N5 N6 105.4(4) . . ?
N4 C6 C5 108.5(4) . . ?
N4 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
N5 N6 B1 122.6(3) . . ?
C9 N6 B1 127.7(4) . . ?
C9 N6 N5 109.7(4) . . ?
N5 C7 H7 124.0 . . ?
N5 C7 C8 112.0(4) . . ?
C8 C7 H7 124.0 . . ?
N8 N7 Yb1 120.2(3) . . ?
C10 N7 Yb1 134.1(3) . . ?
C10 N7 N8 105.3(4) . . ?
C7 C8 H8 127.9 . . ?
C9 C8 C7 104.3(4) . . ?
C9 C8 H8 127.9 . . ?
N7 N8 B2 123.8(3) . . ?
C12 N8 B2 126.7(4) . . ?
C12 N8 N7 109.6(4) . . ?
N6 C9 C8 108.7(4) . . ?
N6 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
N10 N9 Yb1 122.1(3) . . ?
C13 N9 Yb1 131.8(3) . . ?
C13 N9 N10 105.7(3) . . ?
N7 C10 H10 123.8 . . ?
N7 C10 C11 112.4(4) . . ?
C11 C10 H10 123.8 . . ?
N9 N10 B2 123.3(3) . . ?
C15 N10 B2 127.1(4) . . ?
C15 N10 N9 109.6(4) . . ?
C10 C11 H11 128.2 . . ?
C12 C11 C10 103.7(4) . . ?
C12 C11 H11 128.2 . . ?
N12 N11 Yb1 122.8(3) . . ?
C16 N11 Yb1 131.9(3) . . ?
C16 N11 N12 105.2(4) . . ?
N8 C12 C11 109.1(4) . . ?
N8 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
N11 N12 B2 121.4(3) . . ?
C18 N12 B2 128.0(4) . . ?
C18 N12 N11 110.5(4) . . ?
N9 C13 H13 124.3 . . ?
N9 C13 C14 111.5(4) . . ?
C14 C13 H13 124.3 . . ?
C13 C14 H14 127.7 . . ?
C15 C14 C13 104.6(4) . . ?
C15 C14 H14 127.7 . . ?
N10 C15 C14 108.7(4) . . ?
N10 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N11 C16 H16 124.3 . . ?
N11 C16 C17 111.3(4) . . ?
C17 C16 H16 124.3 . . ?
C16 C17 H17 127.4 . . ?
C18 C17 C16 105.3(4) . . ?
C18 C17 H17 127.4 . . ?
N12 C18 C17 107.7(4) . . ?
N12 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
C20 C19 P1 117.9(3) . . ?
C24 C19 P1 123.3(3) . . ?
C24 C19 C20 118.8(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 P1 118.6(3) . . ?
C26 C25 C30 118.2(4) . . ?
C30 C25 P1 123.1(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P1 121.9(6) . . ?
C32 C31 C36 119.0(10) . . ?
C36 C31 P1 118.4(8) . . ?
C32A C31 P1 123.5(7) . . ?
C36A C31 P1 118.0(8) . . ?
C36A C31 C32A 118.4(10) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.9(10) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 121.9(10) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(10) . . ?
C35 C34 H34 120.7 . . ?
C33A C34 H34A 120.5 . . ?
C35A C34 H34A 120.5 . . ?
C35A C34 C33A 118.9(11) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(15) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.5(14) . . ?
C35 C36 H36 120.2 . . ?
C31 C32A H32A 119.7 . . ?
C33A C32A C31 120.5(12) . . ?
C33A C32A H32A 119.7 . . ?
C34 C33A H33A 120.5 . . ?
C32A C33A C34 118.9(10) . . ?
C32A C33A H33A 120.5 . . ?
C34 C35A H35A 119.7 . . ?
C34 C35A C36A 120.5(16) . . ?
C36A C35A H35A 119.7 . . ?
C31 C36A C35A 121.5(15) . . ?
C31 C36A H36A 119.2 . . ?
C35A C36A H36A 119.2 . . ?

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
B1 N2 C3 C2 -177.0(4) . . . . ?
B1 N4 C6 C5 175.7(4) . . . . ?
B1 N6 C9 C8 -178.8(5) . . . . ?
C1 N1 N2 B1 177.5(4) . . . . ?
C1 N1 N2 C3 0.9(5) . . . . ?
C1 C2 C3 N2 0.1(5) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
N1 N2 C3 C2 -0.6(5) . . . . ?
O1 P1 C19 C20 -18.1(4) . . . . ?
O1 P1 C19 C24 163.2(4) . . . . ?
O1 P1 C25 C26 -20.8(4) . . . . ?
O1 P1 C25 C30 163.1(3) . . . . ?
O1 P1 C31 C32 120.4(10) . . . . ?
O1 P1 C31 C36 -49.8(9) . . . . ?
O1 P1 C31 C32A 158.8(10) . . . . ?
O1 P1 C31 C36A -23.7(10) . . . . ?
P1 C19 C20 C21 -178.1(3) . . . . ?
P1 C19 C24 C23 177.1(4) . . . . ?
P1 C25 C26 C27 -173.6(3) . . . . ?
P1 C25 C30 C29 174.1(3) . . . . ?
P1 C31 C32 C33 -172.3(10) . . . . ?
P1 C31 C36 C35 174.8(9) . . . . ?
P1 C31 C32A C33A 179.7(11) . . . . ?
P1 C31 C36A C35A 180.0(11) . . . . ?
Yb1 N1 N2 B1 11.3(5) . . . . ?
Yb1 N1 N2 C3 -165.3(3) . . . . ?
Yb1 O1 P1 C19 -127.9(10) . . . . ?
Yb1 O1 P1 C25 112.5(10) . . . . ?
Yb1 O1 P1 C31 -6.9(11) . . . . ?
Yb1 N3 C4 C5 175.6(3) . . . . ?
Yb1 N3 N4 B1 8.0(5) . . . . ?
Yb1 N3 N4 C6 -176.6(3) . . . . ?
Yb1 N5 N6 B1 24.2(5) . . . . ?
Yb1 N5 N6 C9 -154.7(3) . . . . ?
Yb1 N5 C7 C8 151.6(4) . . . . ?
Yb1 N7 N8 B2 -7.0(5) . . . . ?
Yb1 N7 N8 C12 174.0(3) . . . . ?
Yb1 N7 C10 C11 -172.3(3) . . . . ?
Yb1 N9 N10 B2 7.8(5) . . . . ?
Yb1 N9 N10 C15 -173.9(3) . . . . ?
Yb1 N9 C13 C14 172.9(3) . . . . ?
Yb1 N11 N12 B2 3.0(5) . . . . ?
Yb1 N11 N12 C18 -178.3(3) . . . . ?
Yb1 N11 C16 C17 178.2(3) . . . . ?
B2 N8 C12 C11 -179.8(4) . . . . ?
B2 N10 C15 C14 178.8(4) . . . . ?
B2 N12 C18 C17 178.7(4) . . . . ?
C2 C1 N1 Yb1 162.8(3) . . . . ?
C2 C1 N1 N2 -0.8(5) . . . . ?
N2 B1 N4 N3 -67.2(5) . . . . ?
N2 B1 N4 C6 118.3(4) . . . . ?
N2 B1 N6 N5 47.0(5) . . . . ?
N2 B1 N6 C9 -134.3(5) . . . . ?
N3 C4 C5 C6 0.5(6) . . . . ?
N3 N4 C6 C5 0.6(5) . . . . ?
C4 N3 N4 B1 -175.6(4) . . . . ?
C4 N3 N4 C6 -0.2(5) . . . . ?
C4 C5 C6 N4 -0.6(6) . . . . ?
N4 B1 N2 N1 53.6(5) . . . . ?
N4 B1 N2 C3 -130.4(4) . . . . ?
N4 B1 N6 N5 -74.4(5) . . . . ?
N4 B1 N6 C9 104.3(5) . . . . ?
N4 N3 C4 C5 -0.2(5) . . . . ?
N5 N6 C9 C8 0.1(6) . . . . ?
N5 C7 C8 C9 0.6(6) . . . . ?
N6 B1 N2 N1 -67.4(5) . . . . ?
N6 B1 N2 C3 108.5(5) . . . . ?
N6 B1 N4 N3 53.3(5) . . . . ?
N6 B1 N4 C6 -121.2(4) . . . . ?
N6 N5 C7 C8 -0.5(6) . . . . ?
C7 N5 N6 B1 179.2(4) . . . . ?
C7 N5 N6 C9 0.3(5) . . . . ?
C7 C8 C9 N6 -0.4(6) . . . . ?
N7 N8 C12 C11 -0.9(5) . . . . ?
N7 C10 C11 C12 -0.2(6) . . . . ?
N8 B2 N10 N9 -64.3(5) . . . . ?
N8 B2 N10 C15 117.8(5) . . . . ?
N8 B2 N12 N11 60.0(5) . . . . ?
N8 B2 N12 C18 -118.5(5) . . . . ?
N8 N7 C10 C11 -0.3(5) . . . . ?
N9 N10 C15 C14 0.6(6) . . . . ?
N9 C13 C14 C15 -0.4(6) . . . . ?
C10 N7 N8 B2 179.6(4) . . . . ?
C10 N7 N8 C12 0.7(5) . . . . ?
C10 C11 C12 N8 0.6(5) . . . . ?
N10 B2 N8 N7 63.3(5) . . . . ?
N10 B2 N8 C12 -117.9(5) . . . . ?
N10 B2 N12 N11 -61.8(5) . . . . ?
N10 B2 N12 C18 119.7(5) . . . . ?
N10 N9 C13 C14 0.8(5) . . . . ?
N11 N12 C18 C17 0.2(5) . . . . ?
N11 C16 C17 C18 -0.7(6) . . . . ?
N12 B2 N8 N7 -57.9(5) . . . . ?
N12 B2 N8 C12 120.8(4) . . . . ?
N12 B2 N10 N9 56.3(5) . . . . ?
N12 B2 N10 C15 -121.6(5) . . . . ?
N12 N11 C16 C17 0.8(5) . . . . ?
C13 N9 N10 B2 -179.1(4) . . . . ?
C13 N9 N10 C15 -0.8(5) . . . . ?
C13 C14 C15 N10 -0.1(6) . . . . ?
C16 N11 N12 B2 -179.3(4) . . . . ?
C16 N11 N12 C18 -0.6(5) . . . . ?
C16 C17 C18 N12 0.3(5) . . . . ?
C19 P1 C25 C26 -142.4(3) . . . . ?
C19 P1 C25 C30 41.5(4) . . . . ?
C19 P1 C31 C32 -116.8(10) . . . . ?
C19 P1 C31 C36 73.0(8) . . . . ?
C19 P1 C31 C32A -78.4(11) . . . . ?
C19 P1 C31 C36A 99.1(10) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C19 C24 C23 -1.6(7) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C19 1.4(7) . . . . ?
C24 C19 C20 C21 0.6(6) . . . . ?
C25 P1 C19 C20 103.8(3) . . . . ?
C25 P1 C19 C24 -74.8(4) . . . . ?
C25 P1 C31 C32 -2.0(10) . . . . ?
C25 P1 C31 C36 -172.3(8) . . . . ?
C25 P1 C31 C32A 36.3(11) . . . . ?
C25 P1 C31 C36A -146.2(9) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C25 C30 C29 -2.0(6) . . . . ?
C26 C27 C28 C29 -1.6(7) . . . . ?
C27 C28 C29 C30 2.1(7) . . . . ?
C28 C29 C30 C25 -0.3(7) . . . . ?
C30 C25 C26 C27 2.6(6) . . . . ?
C31 P1 C19 C20 -142.4(3) . . . . ?
C31 P1 C19 C24 39.0(4) . . . . ?
C31 P1 C25 C26 102.8(4) . . . . ?
C31 P1 C25 C30 -73.3(4) . . . . ?
C31 C32 C33 C34 -7(2) . . . . ?
C31 C32A C33A C34 5(2) . . . . ?
C32 C31 C36 C35 4.3(16) . . . . ?
C32 C33 C34 C35 13.0(19) . . . . ?
C33 C34 C35 C36 -10.6(18) . . . . ?
C34 C35 C36 C31 2.1(18) . . . . ?
C34 C35A C36A C31 -5(2) . . . . ?
C36 C31 C32 C33 -2.2(17) . . . . ?
C32A C31 C36A C35A -2.4(18) . . . . ?
C33A C34 C35A C36A 12.4(19) . . . . ?
C35A C34 C33A C32A -12.4(19) . . . . ?
C36A C31 C32A C33A 2.2(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Yb_DME
_database_code_depnum_ccdc_archive 'CCDC 2161069'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Yb(Tp)2(DME)]
#mo_tc8_1_sc2_dme_150k_0m
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H30 B2 N12 O2 Yb, 0.25(C18 H40 F6 K2 O14 S2)'
_chemical_formula_sum            'C26.50 H40 B2 F1.50 K0.50 N12 O5.50 S0.50 Yb'
_chemical_formula_weight         873.44
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4074(6)
_cell_length_b                   11.9061(6)
_cell_length_c                   27.7046(15)
_cell_angle_alpha                90.550(2)
_cell_angle_beta                 95.543(2)
_cell_angle_gamma                99.885(2)
_cell_volume                     3688.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8392.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74067
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         1.869
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16743
_reflns_number_total             18091
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         18091
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+14.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, 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
 F2-C45 \\sim F3A-C45 \\sim F2A-C45 \\sim F3-C45 \\sim F1A-C45 \\sim F1-C45
 with sigma of 0.02
 O10-C46A \\sim O10A-C46 \\sim O11A-C49A \\sim O11-C49
 with sigma of 0.02
 O11A-C49A \\sim O11-C49
 with sigma of 0.02
 S1-O6A \\sim S1-O6 \\sim S1-O7A \\sim S1-O7 \\sim S1-O5A \\sim S1-O5
 with sigma of 0.02
 O10-C47 \\sim O10A-C47 \\sim O11A-C48 \\sim O11-C48
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim O11 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim O10A \\sim O11A
\\sim C46A \\sim C49A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
O5 \\sim O6 \\sim O7 \\sim O5A \\sim O6A \\sim O7A: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
C42 \\sim C43 \\sim C42A \\sim C43A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(1)
 Sof(O10)=Sof(O11)=Sof(H47A)=Sof(H47B)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(H47C)=Sof(H47D)=Sof(H48C)=Sof(H48D)=Sof(O10A)=Sof(O11A)=
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C42(H42A,H42B), C43(H43A,H43B), C47(H47A,
 H47B), C47(H47C,H47D), C48(H48A,H48B), C48(H48C,H48D), C51(H51A,H51B),
 C52(H52A,H52B), C42A(H42C,H42D), C43A(H43C,H43D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C41(H41A,H41B,H41C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,
 H53B,H53C), C46A(H46D,H46E,H46F), C49A(H49D,H49E,H49F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.7651(4) 0.3023(4) 0.76844(17) 0.0283(9) Uani 1 1 d . . . . .
H1 H 0.829377 0.249380 0.777443 0.034 Uiso 1 1 calc R U . . .
C1 C 0.6648(4) 0.4671(4) 0.86228(15) 0.0364(10) Uani 1 1 d . . . . .
H1A H 0.623363 0.523432 0.873460 0.044 Uiso 1 1 calc R U . . .
F1 F 0.3259(12) 1.1921(9) 0.5118(4) 0.111(4) Uani 0.683(9) 1 d D U P A 1
K1 K -0.02870(13) 1.16608(12) 0.51621(5) 0.0566(3) Uani 1 1 d . . . . .
N1 N 0.6651(3) 0.4376(3) 0.81561(12) 0.0306(7) Uani 1 1 d . . . . .
O1 O 0.4133(2) 0.4742(2) 0.81109(10) 0.0275(6) Uani 1 1 d . . . . .
S1 S 0.21257(10) 1.05886(10) 0.57062(4) 0.0348(2) Uani 1 1 d D . . . .
Yb1 Yb 0.53948(2) 0.48659(2) 0.73842(2) 0.01633(4) Uani 1 1 d . . . . .
B2 B 0.5403(5) 0.7316(4) 0.66158(17) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.544455 0.803092 0.638901 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7330(4) 0.4048(4) 0.89237(15) 0.0386(10) Uani 1 1 d . . . . .
H2A H 0.747048 0.409815 0.926749 0.046 Uiso 1 1 calc R U . . .
F2 F 0.4034(7) 1.0461(7) 0.5274(4) 0.072(2) Uani 0.683(9) 1 d D U P A 1
N2 N 0.7344(3) 0.3548(3) 0.81556(12) 0.0284(7) Uani 1 1 d . . . . .
O2 O 0.3279(2) 0.3706(3) 0.72424(11) 0.0322(6) Uani 1 1 d . . . . .
Yb2 Yb 0.26260(2) 0.93678(2) 0.88570(2) 0.01487(4) Uani 1 1 d . . . . .
B3 B 0.0333(4) 1.0990(4) 0.83449(15) 0.0220(8) Uani 1 1 d . . . . .
H3 H -0.031373 1.146497 0.819552 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7754(4) 0.3346(4) 0.86125(15) 0.0326(9) Uani 1 1 d . . . . .
H3A H 0.825349 0.280721 0.870443 0.039 Uiso 1 1 calc R U . . .
F3 F 0.4252(7) 1.1802(8) 0.5801(3) 0.095(3) Uani 0.683(9) 1 d D U P A 1
N3 N 0.5529(3) 0.2710(3) 0.72646(12) 0.0262(7) Uani 1 1 d . . . . .
O3 O 0.4371(3) 0.9401(2) 0.83082(10) 0.0286(6) Uani 1 1 d . . . . .
B4 B 0.2170(4) 0.6769(3) 0.95192(14) 0.0211(8) Uani 1 1 d . . . . .
H4 H 0.199060 0.600488 0.971236 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4817(4) 0.1870(4) 0.70005(16) 0.0336(9) Uani 1 1 d . . . . .
H4A H 0.403943 0.192015 0.685429 0.040 Uiso 1 1 calc R U . . .
N4 N 0.6545(3) 0.2299(3) 0.74040(12) 0.0249(7) Uani 1 1 d . . . . .
O4 O 0.4582(2) 1.0801(2) 0.91114(10) 0.0277(6) Uani 1 1 d . . . . .
C5 C 0.5360(5) 0.0910(4) 0.69666(17) 0.0401(11) Uani 1 1 d . . . . .
H5 H 0.504521 0.020531 0.680001 0.048 Uiso 1 1 calc R U . . .
N5 N 0.7526(3) 0.4711(3) 0.71556(12) 0.0270(7) Uani 1 1 d . . . . .
O5 O 0.1661(9) 1.1510(9) 0.5903(4) 0.055(2) Uani 0.683(9) 1 d D U P A 1
C6 C 0.6450(4) 0.1220(3) 0.72294(16) 0.0329(9) Uani 1 1 d . . . . .
H6 H 0.704421 0.075140 0.728060 0.039 Uiso 1 1 calc R U . . .
N6 N 0.8188(3) 0.3965(3) 0.73576(12) 0.0250(7) Uani 1 1 d . . . . .
O6 O 0.1393(5) 0.9993(6) 0.5316(2) 0.0524(17) Uani 0.683(9) 1 d D U P A 1
C7 C 0.8250(4) 0.5395(4) 0.68905(17) 0.0344(9) Uani 1 1 d . . . . .
H7 H 0.802511 0.601006 0.670885 0.041 Uiso 1 1 calc R U . . .
N7 N 0.3915(3) 0.6287(3) 0.71541(11) 0.0241(6) Uani 1 1 d . . . . .
O7 O 0.2570(6) 0.9881(6) 0.6084(2) 0.0533(18) Uani 0.683(9) 1 d D U P A 1
C8 C 0.9379(4) 0.5087(4) 0.69154(18) 0.0380(10) Uani 1 1 d . . . . .
H8 H 1.005017 0.543193 0.675910 0.046 Uiso 1 1 calc R U . . .
N8 N 0.4202(3) 0.7131(3) 0.68351(12) 0.0270(7) Uani 1 1 d . . . . .
O8 O -0.2264(4) 1.2672(4) 0.50826(14) 0.0550(10) Uani 1 1 d . . . . .
C9 C 0.9303(4) 0.4179(4) 0.72145(16) 0.0345(9) Uani 1 1 d . . . . .
H9 H 0.992802 0.376658 0.730674 0.041 Uiso 1 1 calc R U . . .
N9 N 0.5335(3) 0.5170(3) 0.64927(11) 0.0242(6) Uani 1 1 d . . . . .
O9 O -0.1513(4) 1.1686(4) 0.59309(14) 0.0591(11) Uani 1 1 d . . . . .
C10 C 0.2805(4) 0.6336(3) 0.72472(15) 0.0284(8) Uani 1 1 d . . . . .
H10 H 0.236974 0.584553 0.746109 0.034 Uiso 1 1 calc R U . . .
N10 N 0.5484(3) 0.6250(3) 0.63046(12) 0.0302(7) Uani 1 1 d . . . . .
O10 O 0.0534(13) 1.3906(14) 0.5139(6) 0.056(4) Uiso 0.317(9) 1 d D U P A 1
C11 C 0.2359(4) 0.7200(4) 0.69907(16) 0.0325(9) Uani 1 1 d . . . . .
H11 H 0.159190 0.740826 0.699421 0.039 Uiso 1 1 calc R U . . .
N11 N 0.6548(3) 0.6863(3) 0.74076(12) 0.0270(7) Uani 1 1 d . . . . .
O11 O 0.1083(16) 1.2500(12) 0.4421(7) 0.063(4) Uiso 0.317(9) 1 d D U P A 1
C12 C 0.3268(4) 0.7679(4) 0.67344(15) 0.0326(9) Uani 1 1 d . . . . .
H12 H 0.324944 0.829550 0.652033 0.039 Uiso 1 1 calc R U . . .
N12 N 0.6445(3) 0.7551(3) 0.70198(13) 0.0309(8) Uani 1 1 d . . . . .
C13 C 0.5418(4) 0.4487(4) 0.61200(15) 0.0361(10) Uani 1 1 d . . . . .
H13 H 0.535945 0.368324 0.613959 0.043 Uiso 1 1 calc R U . . .
N13 N 0.2118(3) 1.1371(3) 0.89925(11) 0.0228(6) Uani 1 1 d . . . . .
C14 C 0.5598(6) 0.5084(5) 0.57003(17) 0.0535(15) Uani 1 1 d . . . . .
H14 H 0.567301 0.478441 0.538791 0.064 Uiso 1 1 calc R U . . .
N14 N 0.1211(3) 1.1761(3) 0.87218(11) 0.0209(6) Uani 1 1 d . . . . .
C15 C 0.5644(5) 0.6196(5) 0.58326(16) 0.0482(13) Uani 1 1 d . . . . .
H15 H 0.576954 0.682714 0.562535 0.058 Uiso 1 1 calc R U . . .
N15 N 0.1931(3) 1.0049(3) 0.80077(11) 0.0242(6) Uani 1 1 d . . . . .
C16 C 0.7565(4) 0.7321(4) 0.76724(19) 0.0397(11) Uani 1 1 d . . . . .
H16 H 0.786169 0.702366 0.796768 0.048 Uiso 1 1 calc R U . . .
N16 N 0.0986(3) 1.0604(3) 0.79322(11) 0.0207(6) Uani 1 1 d . . . . .
C17 C 0.8129(5) 0.8291(4) 0.7457(2) 0.0540(15) Uani 1 1 d . . . . .
H17 H 0.886149 0.876828 0.757094 0.065 Uiso 1 1 calc R U . . .
N17 N 0.0303(3) 0.9204(3) 0.88259(11) 0.0211(6) Uani 1 1 d . . . . .
C18 C 0.7400(5) 0.8406(4) 0.7048(2) 0.0456(13) Uani 1 1 d . . . . .
H18 H 0.753920 0.899226 0.681967 0.055 Uiso 1 1 calc R U . . .
N18 N -0.0315(3) 0.9949(3) 0.85917(11) 0.0199(6) Uani 1 1 d . . . . .
C19 C 0.3604(5) 0.5388(4) 0.84331(16) 0.0380(10) Uani 1 1 d . . . . .
H19A H 0.398410 0.619055 0.843033 0.057 Uiso 1 1 calc R U . . .
H19B H 0.371334 0.510134 0.876188 0.057 Uiso 1 1 calc R U . . .
H19C H 0.274751 0.531844 0.833005 0.057 Uiso 1 1 calc R U . . .
N19 N 0.4014(3) 0.8007(3) 0.92528(11) 0.0220(6) Uani 1 1 d . . . . .
C20 C 0.3634(4) 0.3565(4) 0.80876(18) 0.0374(10) Uani 1 1 d . . . . .
H20A H 0.326295 0.335168 0.838983 0.045 Uiso 1 1 calc R U . . .
H20B H 0.427357 0.310960 0.805816 0.045 Uiso 1 1 calc R U . . .
N20 N 0.3520(3) 0.7060(3) 0.94827(11) 0.0201(6) Uani 1 1 d . . . . .
C21 C 0.2719(4) 0.3310(4) 0.76655(19) 0.0450(12) Uani 1 1 d . . . . .
H21A H 0.241820 0.247912 0.763386 0.054 Uiso 1 1 calc R U . . .
H21B H 0.203677 0.370287 0.770722 0.054 Uiso 1 1 calc R U . . .
N21 N 0.2032(3) 0.8849(3) 0.96906(10) 0.0201(6) Uani 1 1 d . . . . .
C22 C 0.2482(4) 0.3590(5) 0.6814(2) 0.0487(13) Uani 1 1 d . . . . .
H22A H 0.217076 0.277997 0.674243 0.073 Uiso 1 1 calc R U . . .
H22B H 0.290680 0.391847 0.654295 0.073 Uiso 1 1 calc R U . . .
H22C H 0.181738 0.399118 0.685841 0.073 Uiso 1 1 calc R U . . .
N22 N 0.1757(3) 0.7732(3) 0.98022(10) 0.0199(6) Uani 1 1 d . . . . .
C23 C 0.2597(4) 1.2226(3) 0.93078(14) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.325148 1.219976 0.954467 0.033 Uiso 1 1 calc R U . . .
N23 N 0.1701(3) 0.7318(3) 0.86390(10) 0.0197(6) Uani 1 1 d . . . . .
C24 C 0.2016(4) 1.3157(3) 0.92440(15) 0.0306(9) Uani 1 1 d . . . . .
H24 H 0.218360 1.386485 0.942005 0.037 Uiso 1 1 calc R U . . .
N24 N 0.1493(3) 0.6575(2) 0.90069(11) 0.0197(6) Uani 1 1 d . . . . .
C25 C 0.1141(4) 1.2820(3) 0.88672(15) 0.0264(8) Uani 1 1 d . . . . .
H25 H 0.058108 1.326631 0.873291 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2235(4) 0.9822(4) 0.75671(14) 0.0310(9) Uani 1 1 d . . . . .
H26 H 0.288146 0.944771 0.750831 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1475(4) 1.0210(4) 0.72061(14) 0.0333(9) Uani 1 1 d . . . . .
H27 H 0.149118 1.014912 0.686470 0.040 Uiso 1 1 calc R U . . .
C28 C 0.0700(4) 1.0697(3) 0.74530(13) 0.0275(8) Uani 1 1 d . . . . .
H28 H 0.006578 1.104440 0.730994 0.033 Uiso 1 1 calc R U . . .
C29 C -0.0518(3) 0.8414(3) 0.89944(14) 0.0255(8) Uani 1 1 d . . . . .
H29 H -0.034336 0.778275 0.917794 0.031 Uiso 1 1 calc R U . . .
C30 C -0.1662(3) 0.8631(4) 0.88676(16) 0.0327(9) Uani 1 1 d . . . . .
H30 H -0.239849 0.819393 0.894097 0.039 Uiso 1 1 calc R U . . .
C31 C -0.1494(3) 0.9616(4) 0.86128(16) 0.0315(9) Uani 1 1 d . . . . .
H31 H -0.210634 0.999801 0.847455 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5190(3) 0.7986(4) 0.92859(14) 0.0276(8) Uani 1 1 d . . . . .
H32 H 0.576561 0.854742 0.915759 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5459(4) 0.7037(4) 0.95323(15) 0.0321(9) Uani 1 1 d . . . . .
H33 H 0.622276 0.682625 0.960207 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4382(4) 0.6471(4) 0.96524(14) 0.0283(8) Uani 1 1 d . . . . .
H34 H 0.426052 0.578238 0.982538 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1482(4) 0.9418(3) 0.99935(13) 0.0252(8) Uani 1 1 d . . . . .
H35 H 0.152275 1.022156 0.999832 0.030 Uiso 1 1 calc R U . . .
C36 C 0.0843(4) 0.8682(4) 1.03000(14) 0.0330(9) Uani 1 1 d . . . . .
H36 H 0.038088 0.887173 1.054639 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1033(4) 0.7619(4) 1.01652(13) 0.0283(8) Uani 1 1 d . . . . .
H37 H 0.071016 0.692107 1.030374 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0917(4) 0.6894(3) 0.82659(14) 0.0259(8) Uani 1 1 d . . . . .
H38 H 0.085785 0.723686 0.795837 0.031 Uiso 1 1 calc R U . . .
C39 C 0.0196(4) 0.5888(4) 0.83822(16) 0.0336(9) Uani 1 1 d . . . . .
H39 H -0.042243 0.542243 0.817979 0.040 Uiso 1 1 calc R U . . .
C40 C 0.0582(4) 0.5723(3) 0.88562(15) 0.0275(8) Uani 1 1 d . . . . .
H40 H 0.026213 0.510879 0.904774 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4773(5) 0.8555(4) 0.80356(17) 0.0429(11) Uani 1 1 d . . . . .
H41A H 0.552450 0.838866 0.819748 0.064 Uiso 1 1 calc R U . . .
H41B H 0.490401 0.883102 0.770976 0.064 Uiso 1 1 calc R U . . .
H41C H 0.416888 0.785842 0.801101 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5266(6) 1.0415(5) 0.8355(2) 0.0316(14) Uani 0.812(13) 1 d . U P B 1
H42A H 0.541317 1.072163 0.803138 0.038 Uiso 0.812(13) 1 calc R U P B 1
H42B H 0.602605 1.024394 0.851584 0.038 Uiso 0.812(13) 1 calc R U P B 1
C43 C 0.4804(5) 1.1259(4) 0.86530(18) 0.0280(13) Uani 0.812(13) 1 d . U P B 1
H43A H 0.539837 1.197272 0.869589 0.034 Uiso 0.812(13) 1 calc R U P B 1
H43B H 0.405572 1.144152 0.848550 0.034 Uiso 0.812(13) 1 calc R U P B 1
C44 C 0.5524(5) 1.1058(5) 0.94822(18) 0.0487(13) Uani 1 1 d . . . . .
H44A H 0.618508 1.067624 0.940923 0.073 Uiso 1 1 calc R U . . .
H44B H 0.524423 1.079241 0.979161 0.073 Uiso 1 1 calc R U . . .
H44C H 0.580159 1.188437 0.950447 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3496(5) 1.1216(5) 0.54583(19) 0.0501(13) Uani 1 1 d D . . . .
C46 C 0.1402(16) 1.4230(14) 0.5701(5) 0.092(5) Uani 0.683(9) 1 d D U P A 2
H46A H 0.219987 1.404555 0.578537 0.138 Uiso 0.683(9) 1 calc R U P A 2
H46B H 0.086993 1.391537 0.594180 0.138 Uiso 0.683(9) 1 calc R U P A 2
H46C H 0.145471 1.506015 0.569571 0.138 Uiso 0.683(9) 1 calc R U P A 2
C47 C 0.1515(7) 1.4183(7) 0.4857(2) 0.0763(19) Uani 1 1 d D U . . .
H47A H 0.222091 1.388490 0.500511 0.092 Uiso 0.317(9) 1 calc R U P A 1
H47B H 0.173224 1.501921 0.482776 0.092 Uiso 0.317(9) 1 calc R U P A 1
H47C H 0.237455 1.414187 0.492343 0.092 Uiso 0.683(9) 1 calc R U P A 2
H47D H 0.145142 1.499997 0.483341 0.092 Uiso 0.683(9) 1 calc R U P A 2
C48 C 0.1102(9) 1.3647(8) 0.4395(3) 0.105(3) Uani 1 1 d D U . . .
H48A H 0.028759 1.379430 0.429227 0.126 Uiso 0.317(9) 1 calc R U P A 1
H48B H 0.163668 1.396882 0.415136 0.126 Uiso 0.317(9) 1 calc R U P A 1
H48C H 0.057063 1.412486 0.422555 0.126 Uiso 0.683(9) 1 calc R U P A 2
H48D H 0.180730 1.368902 0.421002 0.126 Uiso 0.683(9) 1 calc R U P A 2
C49 C 0.085(3) 1.179(3) 0.4002(10) 0.094(9) Uani 0.317(9) 1 d D U P A 1
H49A H -0.001424 1.166387 0.389852 0.141 Uiso 0.317(9) 1 calc R U P A 1
H49B H 0.109844 1.106099 0.407307 0.141 Uiso 0.317(9) 1 calc R U P A 1
H49C H 0.128548 1.216072 0.374297 0.141 Uiso 0.317(9) 1 calc R U P A 1
C50 C -0.2853(7) 1.2662(6) 0.4604(3) 0.080(2) Uani 1 1 d . . . . .
H50A H -0.225516 1.283383 0.437205 0.120 Uiso 1 1 calc R U . . .
H50B H -0.337366 1.323736 0.458596 0.120 Uiso 1 1 calc R U . . .
H50C H -0.333422 1.190646 0.452635 0.120 Uiso 1 1 calc R U . . .
C51 C -0.3051(5) 1.2308(5) 0.5429(2) 0.0573(15) Uani 1 1 d . . . . .
H51A H -0.344856 1.151180 0.535229 0.069 Uiso 1 1 calc R U . . .
H51B H -0.367515 1.279310 0.542189 0.069 Uiso 1 1 calc R U . . .
C52 C -0.2386(5) 1.2378(6) 0.5923(2) 0.0567(14) Uani 1 1 d . . . . .
H52A H -0.200520 1.317728 0.600469 0.068 Uiso 1 1 calc R U . . .
H52B H -0.294719 1.212262 0.616702 0.068 Uiso 1 1 calc R U . . .
C53 C -0.0931(6) 1.1589(7) 0.6395(2) 0.0694(19) Uani 1 1 d . . . . .
H53A H -0.031418 1.111475 0.637405 0.104 Uiso 1 1 calc R U . . .
H53B H -0.151396 1.123496 0.661041 0.104 Uiso 1 1 calc R U . . .
H53C H -0.055831 1.234834 0.652514 0.104 Uiso 1 1 calc R U . . .
F1A F 0.359(2) 1.2258(12) 0.5328(9) 0.086(6) Uani 0.317(9) 1 d D U P A 2
F2A F 0.4384(14) 1.106(2) 0.5769(8) 0.114(7) Uani 0.317(9) 1 d D U P A 2
F3A F 0.366(2) 1.064(2) 0.5073(7) 0.113(8) Uani 0.317(9) 1 d D U P A 2
O5A O 0.207(2) 1.141(2) 0.6061(8) 0.084(8) Uani 0.317(9) 1 d D U P A 2
O6A O 0.1310(14) 1.0700(16) 0.5273(5) 0.078(5) Uani 0.317(9) 1 d D U P A 2
O7A O 0.2194(14) 0.9447(9) 0.5777(6) 0.061(4) Uani 0.317(9) 1 d D U P A 2
O10A O 0.0955(9) 1.3766(8) 0.5250(2) 0.085(3) Uani 0.683(9) 1 d D U P A 2
O11A O 0.0543(10) 1.2610(8) 0.4355(3) 0.092(3) Uani 0.683(9) 1 d D U P A 2
C42A C 0.471(3) 1.061(2) 0.8237(10) 0.034(5) Uani 0.188(13) 1 d . U P B 2
H42C H 0.399983 1.098494 0.818269 0.041 Uiso 0.188(13) 1 calc R U P B 2
H42D H 0.519862 1.075890 0.796038 0.041 Uiso 0.188(13) 1 calc R U P B 2
C43A C 0.542(2) 1.099(2) 0.8703(9) 0.032(5) Uani 0.188(13) 1 d . U P B 2
H43C H 0.576969 1.180923 0.869161 0.038 Uiso 0.188(13) 1 calc R U P B 2
H43D H 0.607596 1.055122 0.876415 0.038 Uiso 0.188(13) 1 calc R U P B 2
C46A C 0.085(3) 1.432(3) 0.5613(8) 0.078(6) Uani 0.317(9) 1 d D U P A 1
H46D H 0.015158 1.414521 0.579905 0.116 Uiso 0.317(9) 1 calc R U P A 1
H46E H 0.111161 1.514731 0.561291 0.116 Uiso 0.317(9) 1 calc R U P A 1
H46F H 0.149651 1.395756 0.576264 0.116 Uiso 0.317(9) 1 calc R U P A 1
C49A C 0.0274(12) 1.2007(12) 0.3915(4) 0.076(4) Uani 0.683(9) 1 d D U P A 2
H49D H -0.057674 1.196194 0.380634 0.114 Uiso 0.683(9) 1 calc R U P A 2
H49E H 0.045276 1.123500 0.395545 0.114 Uiso 0.683(9) 1 calc R U P A 2
H49F H 0.075611 1.239783 0.367222 0.114 Uiso 0.683(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 H1 1.0600 . ?
B1 N2 1.538(6) . ?
B1 N4 1.538(6) . ?
B1 N6 1.531(6) . ?
C1 H1A 0.9500 . ?
C1 N1 1.337(5) . ?
C1 C2 1.391(6) . ?
F1 C45 1.308(9) . ?
K1 O5 2.907(8) . ?
K1 O6 2.450(6) 2_576 ?
K1 O6 2.994(8) . ?
K1 O8 2.725(4) . ?
K1 O9 2.661(4) . ?
K1 O10 2.680(17) . ?
K1 O11 2.79(2) . ?
K1 O6A 2.310(19) . ?
K1 O6A 3.042(18) 2_576 ?
K1 O7A 3.331(17) 2_576 ?
K1 O10A 2.655(9) . ?
K1 O11A 2.695(8) . ?
N1 Yb1 2.586(3) . ?
N1 N2 1.365(5) . ?
O1 Yb1 2.577(3) . ?
O1 C19 1.415(5) . ?
O1 C20 1.417(5) . ?
S1 O5 1.423(7) . ?
S1 O6 1.405(5) . ?
S1 O7 1.457(5) . ?
S1 C45 1.814(6) . ?
S1 O5A 1.392(13) . ?
S1 O6A 1.467(12) . ?
S1 O7A 1.389(10) . ?
Yb1 O2 2.559(3) . ?
Yb1 N3 2.617(3) . ?
Yb1 N5 2.606(3) . ?
Yb1 N7 2.629(3) . ?
Yb1 N9 2.496(3) . ?
Yb1 N11 2.509(3) . ?
B2 H2 1.0600 . ?
B2 N8 1.535(6) . ?
B2 N10 1.549(6) . ?
B2 N12 1.538(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.372(7) . ?
F2 C45 1.299(8) . ?
N2 C3 1.345(5) . ?
O2 C21 1.434(6) . ?
O2 C22 1.415(5) . ?
Yb2 O3 2.614(3) . ?
Yb2 O4 2.599(3) . ?
Yb2 N13 2.581(3) . ?
Yb2 N15 2.592(3) . ?
Yb2 N17 2.617(3) . ?
Yb2 N19 2.629(3) . ?
Yb2 N21 2.522(3) . ?
Yb2 N23 2.530(3) . ?
B3 H3 1.0600 . ?
B3 N14 1.549(5) . ?
B3 N16 1.532(5) . ?
B3 N18 1.532(5) . ?
C3 H3A 0.9500 . ?
F3 C45 1.325(7) . ?
N3 C4 1.337(5) . ?
N3 N4 1.358(4) . ?
O3 C41 1.417(5) . ?
O3 C42 1.437(6) . ?
O3 C42A 1.45(2) . ?
B4 H4 1.0600 . ?
B4 N20 1.532(5) . ?
B4 N22 1.546(5) . ?
B4 N24 1.544(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.397(6) . ?
N4 C6 1.351(5) . ?
O4 C43 1.415(6) . ?
O4 C44 1.404(5) . ?
O4 C43A 1.54(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(7) . ?
N5 N6 1.353(4) . ?
N5 C7 1.335(5) . ?
C6 H6 0.9500 . ?
N6 C9 1.352(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
N7 N8 1.363(4) . ?
N7 C10 1.328(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(7) . ?
N8 C12 1.349(5) . ?
O8 C50 1.425(7) . ?
O8 C51 1.398(7) . ?
C9 H9 0.9500 . ?
N9 N10 1.381(5) . ?
N9 C13 1.329(5) . ?
O9 C52 1.396(7) . ?
O9 C53 1.405(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
N10 C15 1.340(5) . ?
O10 C47 1.420(13) . ?
O10 C46A 1.391(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(7) . ?
N11 N12 1.366(5) . ?
N11 C16 1.339(5) . ?
O11 C48 1.365(14) . ?
O11 C49 1.403(15) . ?
C12 H12 0.9500 . ?
N12 C18 1.353(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(7) . ?
N13 N14 1.368(4) . ?
N13 C23 1.342(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(8) . ?
N14 C25 1.338(5) . ?
C15 H15 0.9500 . ?
N15 N16 1.359(4) . ?
N15 C26 1.339(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(7) . ?
N16 C28 1.347(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(8) . ?
N17 N18 1.357(4) . ?
N17 C29 1.331(5) . ?
C18 H18 0.9500 . ?
N18 C31 1.343(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N19 N20 1.364(4) . ?
N19 C32 1.341(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.482(7) . ?
N20 C34 1.355(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N21 N22 1.359(4) . ?
N21 C35 1.339(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N22 C37 1.355(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(6) . ?
N23 N24 1.367(4) . ?
N23 C38 1.334(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(6) . ?
N24 C40 1.353(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.395(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.391(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(6) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.489(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 F1A 1.285(13) . ?
C45 F2A 1.305(12) . ?
C45 F3A 1.308(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 O10A 1.375(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.426(11) . ?
C47 O10A 1.369(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 O11A 1.286(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.493(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O11A C49A 1.391(10) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.48(4) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?

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
N2 B1 H1 108.6 . . ?
N4 B1 H1 108.6 . . ?
N4 B1 N2 111.8(3) . . ?
N6 B1 H1 108.6 . . ?
N6 B1 N2 110.1(4) . . ?
N6 B1 N4 109.0(3) . . ?
N1 C1 H1A 124.3 . . ?
N1 C1 C2 111.4(4) . . ?
C2 C1 H1A 124.3 . . ?
O5 K1 O6 47.51(18) . . ?
O5 K1 O6A 109.7(3) . 2_576 ?
O5 K1 O7A 151.3(3) . 2_576 ?
O6 K1 O5 123.1(3) 2_576 . ?
O6 K1 O6 78.8(2) 2_576 . ?
O6 K1 O8 90.34(19) 2_576 . ?
O6 K1 O9 103.0(2) 2_576 . ?
O6 K1 O10 144.1(4) 2_576 . ?
O6 K1 O11 94.6(4) 2_576 . ?
O6 K1 O6A 66.6(3) . 2_576 ?
O6 K1 O6A 13.4(3) 2_576 2_576 ?
O6 K1 O7A 29.4(2) 2_576 2_576 ?
O6 K1 O7A 104.2(2) . 2_576 ?
O8 K1 O5 136.43(18) . . ?
O8 K1 O6 164.11(17) . . ?
O8 K1 O11 106.8(3) . . ?
O8 K1 O6A 101.2(4) . 2_576 ?
O8 K1 O7A 69.1(2) . 2_576 ?
O9 K1 O5 82.4(2) . . ?
O9 K1 O6 109.14(17) . . ?
O9 K1 O8 61.75(12) . . ?
O9 K1 O10 97.9(3) . . ?
O9 K1 O11 158.7(3) . . ?
O9 K1 O6A 101.1(4) . 2_576 ?
O9 K1 O7A 107.9(3) . 2_576 ?
O9 K1 O11A 151.5(3) . . ?
O10 K1 O5 88.1(4) . . ?
O10 K1 O6 121.1(3) . . ?
O10 K1 O8 74.3(3) . . ?
O10 K1 O11 60.9(4) . . ?
O10 K1 O6A 155.4(4) . 2_576 ?
O10 K1 O7A 115.9(4) . 2_576 ?
O11 K1 O5 98.1(4) . . ?
O11 K1 O6 85.8(3) . . ?
O11 K1 O6A 98.8(5) . 2_576 ?
O11 K1 O7A 81.9(5) . 2_576 ?
O6A K1 O8 175.2(4) . . ?
O6A K1 O9 114.2(4) . . ?
O6A K1 O7A 42.8(3) 2_576 2_576 ?
O6A K1 O7A 111.1(5) . 2_576 ?
O6A K1 O10A 97.6(4) . . ?
O6A K1 O11A 90.8(5) . . ?
O10A K1 O8 85.8(3) . . ?
O10A K1 O9 99.0(2) . . ?
O10A K1 O7A 126.7(3) . 2_576 ?
O10A K1 O11A 62.7(2) . . ?
O11A K1 O8 93.7(3) . . ?
O11A K1 O7A 72.7(3) . 2_576 ?
C1 N1 Yb1 131.5(3) . . ?
C1 N1 N2 105.4(3) . . ?
N2 N1 Yb1 122.2(2) . . ?
C19 O1 Yb1 144.1(3) . . ?
C19 O1 C20 113.6(3) . . ?
C20 O1 Yb1 100.5(2) . . ?
K1 S1 K1 71.16(4) . 2_576 ?
O5 S1 K1 123.3(4) . 2_576 ?
O5 S1 K1 56.0(3) . . ?
O5 S1 O7 111.9(5) . . ?
O5 S1 C45 106.3(6) . . ?
O6 S1 K1 14.4(3) . 2_576 ?
O6 S1 K1 59.4(3) . . ?
O6 S1 O5 114.4(4) . . ?
O6 S1 O7 115.4(4) . . ?
O6 S1 C45 105.6(3) . . ?
O7 S1 K1 147.3(2) . . ?
O7 S1 K1 101.0(3) . 2_576 ?
O7 S1 C45 101.6(3) . . ?
C45 S1 K1 110.60(17) . 2_576 ?
C45 S1 K1 110.95(18) . . ?
O5A S1 K1 82.0(11) . . ?
O5A S1 C45 100.2(12) . . ?
O5A S1 O6A 111.3(13) . . ?
O6A S1 K1 30.4(9) . . ?
O6A S1 C45 96.9(7) . . ?
O7A S1 K1 126.6(7) . . ?
O7A S1 C45 106.3(7) . . ?
O7A S1 O5A 127.0(14) . . ?
O7A S1 O6A 110.0(9) . . ?
N1 Yb1 N3 75.27(11) . . ?
N1 Yb1 N5 71.75(11) . . ?
N1 Yb1 N7 136.80(10) . . ?
O1 Yb1 N1 70.23(10) . . ?
O1 Yb1 N3 99.95(10) . . ?
O1 Yb1 N5 141.96(10) . . ?
O1 Yb1 N7 77.40(9) . . ?
O2 Yb1 N1 115.18(11) . . ?
O2 Yb1 O1 63.66(10) . . ?
O2 Yb1 N3 70.89(10) . . ?
O2 Yb1 N5 137.63(10) . . ?
O2 Yb1 N7 72.05(10) . . ?
N3 Yb1 N7 139.52(11) . . ?
N5 Yb1 N3 71.16(10) . . ?
N5 Yb1 N7 133.49(10) . . ?
N9 Yb1 N1 146.04(11) . . ?
N9 Yb1 O1 143.66(10) . . ?
N9 Yb1 O2 88.58(11) . . ?
N9 Yb1 N3 91.65(10) . . ?
N9 Yb1 N5 74.38(11) . . ?
N9 Yb1 N7 71.67(10) . . ?
N9 Yb1 N11 81.48(11) . . ?
N11 Yb1 N1 91.29(12) . . ?
N11 Yb1 O1 106.03(10) . . ?
N11 Yb1 O2 142.77(10) . . ?
N11 Yb1 N3 144.65(11) . . ?
N11 Yb1 N5 73.60(11) . . ?
N11 Yb1 N7 70.76(11) . . ?
N8 B2 H2 108.8 . . ?
N8 B2 N10 109.2(4) . . ?
N8 B2 N12 110.3(3) . . ?
N10 B2 H2 108.8 . . ?
N12 B2 H2 108.8 . . ?
N12 B2 N10 110.9(3) . . ?
C1 C2 H2A 127.8 . . ?
C3 C2 C1 104.5(4) . . ?
C3 C2 H2A 127.8 . . ?
N1 N2 B1 122.4(3) . . ?
C3 N2 B1 127.3(4) . . ?
C3 N2 N1 110.1(3) . . ?
C21 O2 Yb1 116.7(3) . . ?
C22 O2 Yb1 128.4(3) . . ?
C22 O2 C21 113.5(4) . . ?
O3 Yb2 N17 142.72(9) . . ?
O3 Yb2 N19 73.43(9) . . ?
O4 Yb2 O3 63.26(9) . . ?
O4 Yb2 N17 140.59(9) . . ?
O4 Yb2 N19 78.62(10) . . ?
N13 Yb2 O3 112.32(10) . . ?
N13 Yb2 O4 70.56(10) . . ?
N13 Yb2 N15 73.83(10) . . ?
N13 Yb2 N17 71.00(10) . . ?
N13 Yb2 N19 139.93(10) . . ?
N15 Yb2 O3 71.88(10) . . ?
N15 Yb2 O4 103.12(10) . . ?
N15 Yb2 N17 73.94(10) . . ?
N15 Yb2 N19 139.62(10) . . ?
N17 Yb2 N19 129.37(10) . . ?
N21 Yb2 O3 142.38(10) . . ?
N21 Yb2 O4 98.67(9) . . ?
N21 Yb2 N13 89.07(10) . . ?
N21 Yb2 N15 145.64(10) . . ?
N21 Yb2 N17 72.34(10) . . ?
N21 Yb2 N19 70.61(9) . . ?
N21 Yb2 N23 83.90(10) . . ?
N23 Yb2 O3 94.44(9) . . ?
N23 Yb2 O4 146.34(9) . . ?
N23 Yb2 N13 143.06(10) . . ?
N23 Yb2 N15 92.12(10) . . ?
N23 Yb2 N17 72.31(10) . . ?
N23 Yb2 N19 70.58(10) . . ?
N14 B3 H3 108.5 . . ?
N16 B3 H3 108.5 . . ?
N16 B3 N14 111.2(3) . . ?
N16 B3 N18 110.0(3) . . ?
N18 B3 H3 108.5 . . ?
N18 B3 N14 110.2(3) . . ?
C2 C3 H3A 125.7 . . ?
N2 C3 C2 108.6(4) . . ?
N2 C3 H3A 125.7 . . ?
C4 N3 Yb1 131.4(3) . . ?
C4 N3 N4 105.7(3) . . ?
N4 N3 Yb1 121.8(2) . . ?
C41 O3 Yb2 133.7(3) . . ?
C41 O3 C42 109.7(4) . . ?
C41 O3 C42A 123.3(11) . . ?
C42 O3 Yb2 115.3(3) . . ?
C42A O3 Yb2 101.4(11) . . ?
N20 B4 H4 108.5 . . ?
N20 B4 N22 109.9(3) . . ?
N20 B4 N24 110.0(3) . . ?
N22 B4 H4 108.5 . . ?
N24 B4 H4 108.5 . . ?
N24 B4 N22 111.4(3) . . ?
N3 C4 H4A 124.3 . . ?
N3 C4 C5 111.4(4) . . ?
C5 C4 H4A 124.3 . . ?
N3 N4 B1 123.1(3) . . ?
C6 N4 B1 126.8(4) . . ?
C6 N4 N3 109.9(4) . . ?
C43 O4 Yb2 99.3(3) . . ?
C44 O4 Yb2 142.6(3) . . ?
C44 O4 C43 116.1(4) . . ?
C44 O4 C43A 93.6(11) . . ?
C43A O4 Yb2 112.7(9) . . ?
C4 C5 H5 128.0 . . ?
C6 C5 C4 104.0(4) . . ?
C6 C5 H5 128.0 . . ?
N6 N5 Yb1 123.6(2) . . ?
C7 N5 Yb1 130.0(3) . . ?
C7 N5 N6 105.8(3) . . ?
S1 O5 K1 100.0(4) . . ?
N4 C6 C5 109.0(4) . . ?
N4 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
N5 N6 B1 121.2(3) . . ?
C9 N6 B1 128.7(4) . . ?
C9 N6 N5 110.1(3) . . ?
K1 O6 K1 101.20(19) 2_576 . ?
S1 O6 K1 157.4(5) . 2_576 ?
S1 O6 K1 96.7(3) . . ?
N5 C7 H7 124.5 . . ?
N5 C7 C8 111.1(4) . . ?
C8 C7 H7 124.5 . . ?
N8 N7 Yb1 120.3(2) . . ?
C10 N7 Yb1 133.8(3) . . ?
C10 N7 N8 105.6(3) . . ?
C7 C8 H8 127.7 . . ?
C9 C8 C7 104.5(4) . . ?
C9 C8 H8 127.7 . . ?
N7 N8 B2 121.8(3) . . ?
C12 N8 B2 128.2(4) . . ?
C12 N8 N7 109.9(3) . . ?
C50 O8 K1 115.0(4) . . ?
C51 O8 K1 113.0(3) . . ?
C51 O8 C50 112.9(5) . . ?
N6 C9 C8 108.5(4) . . ?
N6 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N10 N9 Yb1 121.8(2) . . ?
C13 N9 Yb1 132.3(3) . . ?
C13 N9 N10 104.5(3) . . ?
C52 O9 K1 118.3(3) . . ?
C52 O9 C53 113.6(5) . . ?
C53 O9 K1 119.0(4) . . ?
N7 C10 H10 124.3 . . ?
N7 C10 C11 111.3(4) . . ?
C11 C10 H10 124.3 . . ?
N9 N10 B2 121.8(3) . . ?
C15 N10 B2 128.0(4) . . ?
C15 N10 N9 110.2(4) . . ?
C47 O10 K1 113.4(9) . . ?
C46A O10 K1 108.3(17) . . ?
C46A O10 C47 110.6(18) . . ?
C10 C11 H11 127.7 . . ?
C12 C11 C10 104.5(4) . . ?
C12 C11 H11 127.7 . . ?
N12 N11 Yb1 120.7(2) . . ?
C16 N11 Yb1 129.9(3) . . ?
C16 N11 N12 105.9(4) . . ?
C48 O11 K1 108.6(11) . . ?
C48 O11 C49 121(2) . . ?
C49 O11 K1 112.6(18) . . ?
N8 C12 C11 108.6(4) . . ?
N8 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N11 N12 B2 123.0(3) . . ?
C18 N12 B2 127.6(4) . . ?
C18 N12 N11 109.4(4) . . ?
N9 C13 H13 124.0 . . ?
N9 C13 C14 112.0(4) . . ?
C14 C13 H13 124.0 . . ?
N14 N13 Yb2 122.7(2) . . ?
C23 N13 Yb2 132.2(3) . . ?
C23 N13 N14 105.2(3) . . ?
C13 C14 H14 127.6 . . ?
C15 C14 C13 104.9(4) . . ?
C15 C14 H14 127.6 . . ?
N13 N14 B3 122.3(3) . . ?
C25 N14 B3 127.0(3) . . ?
C25 N14 N13 110.4(3) . . ?
N10 C15 C14 108.5(4) . . ?
N10 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
N16 N15 Yb2 122.2(2) . . ?
C26 N15 Yb2 131.1(3) . . ?
C26 N15 N16 106.0(3) . . ?
N11 C16 H16 124.5 . . ?
N11 C16 C17 110.9(5) . . ?
C17 C16 H16 124.5 . . ?
N15 N16 B3 123.1(3) . . ?
C28 N16 B3 126.9(3) . . ?
C28 N16 N15 109.9(3) . . ?
C16 C17 H17 127.6 . . ?
C18 C17 C16 104.8(4) . . ?
C18 C17 H17 127.6 . . ?
N18 N17 Yb2 123.4(2) . . ?
C29 N17 Yb2 130.8(2) . . ?
C29 N17 N18 105.6(3) . . ?
N12 C18 C17 109.0(5) . . ?
N12 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
N17 N18 B3 121.1(3) . . ?
C31 N18 B3 128.6(3) . . ?
C31 N18 N17 110.3(3) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N20 N19 Yb2 119.5(2) . . ?
C32 N19 Yb2 135.0(3) . . ?
C32 N19 N20 105.5(3) . . ?
O1 C20 H20A 109.6 . . ?
O1 C20 H20B 109.6 . . ?
O1 C20 C21 110.3(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N19 N20 B4 121.6(3) . . ?
C34 N20 B4 128.4(3) . . ?
C34 N20 N19 110.0(3) . . ?
O2 C21 C20 107.4(4) . . ?
O2 C21 H21A 110.2 . . ?
O2 C21 H21B 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
N22 N21 Yb2 119.4(2) . . ?
C35 N21 Yb2 129.4(2) . . ?
C35 N21 N22 105.9(3) . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 N22 B4 122.7(3) . . ?
C37 N22 B4 127.5(3) . . ?
C37 N22 N21 109.7(3) . . ?
N13 C23 H23 124.3 . . ?
N13 C23 C24 111.5(4) . . ?
C24 C23 H23 124.3 . . ?
N24 N23 Yb2 118.4(2) . . ?
C38 N23 Yb2 129.6(2) . . ?
C38 N23 N24 105.6(3) . . ?
C23 C24 H24 127.9 . . ?
C25 C24 C23 104.3(3) . . ?
C25 C24 H24 127.9 . . ?
N23 N24 B4 123.1(3) . . ?
C40 N24 B4 127.3(3) . . ?
C40 N24 N23 109.5(3) . . ?
N14 C25 C24 108.7(3) . . ?
N14 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
N15 C26 H26 124.6 . . ?
N15 C26 C27 110.7(4) . . ?
C27 C26 H26 124.6 . . ?
C26 C27 H27 127.7 . . ?
C28 C27 C26 104.6(3) . . ?
C28 C27 H27 127.7 . . ?
N16 C28 C27 108.8(4) . . ?
N16 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
N17 C29 H29 124.4 . . ?
N17 C29 C30 111.2(4) . . ?
C30 C29 H29 124.4 . . ?
C29 C30 H30 127.7 . . ?
C31 C30 C29 104.6(4) . . ?
C31 C30 H30 127.7 . . ?
N18 C31 C30 108.3(3) . . ?
N18 C31 H31 125.9 . . ?
C30 C31 H31 125.8 . . ?
N19 C32 H32 124.4 . . ?
N19 C32 C33 111.2(4) . . ?
C33 C32 H32 124.4 . . ?
C32 C33 H33 127.6 . . ?
C34 C33 C32 104.9(3) . . ?
C34 C33 H33 127.6 . . ?
N20 C34 C33 108.4(4) . . ?
N20 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
N21 C35 H35 124.3 . . ?
N21 C35 C36 111.4(4) . . ?
C36 C35 H35 124.3 . . ?
C35 C36 H36 127.9 . . ?
C37 C36 C35 104.3(3) . . ?
C37 C36 H36 127.9 . . ?
N22 C37 C36 108.7(4) . . ?
N22 C37 H37 125.6 . . ?
C36 C37 H37 125.6 . . ?
N23 C38 H38 124.1 . . ?
N23 C38 C39 111.8(4) . . ?
C39 C38 H38 124.1 . . ?
C38 C39 H39 127.9 . . ?
C40 C39 C38 104.1(3) . . ?
C40 C39 H39 127.9 . . ?
N24 C40 C39 109.0(4) . . ?
N24 C40 H40 125.5 . . ?
C39 C40 H40 125.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 H42A 110.3 . . ?
O3 C42 H42B 110.3 . . ?
O3 C42 C43 107.1(4) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
O4 C43 C42 109.5(5) . . ?
O4 C43 H43A 109.8 . . ?
O4 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F1 C45 S1 109.6(7) . . ?
F1 C45 F3 108.0(8) . . ?
F2 C45 F1 108.2(8) . . ?
F2 C45 S1 112.9(5) . . ?
F2 C45 F3 107.8(7) . . ?
F3 C45 S1 110.2(5) . . ?
F1A C45 S1 117.3(13) . . ?
F1A C45 F2A 112.3(15) . . ?
F1A C45 F3A 105.3(17) . . ?
F2A C45 S1 107.2(10) . . ?
F2A C45 F3A 103.0(16) . . ?
F3A C45 S1 110.8(12) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10A C46 H46A 109.5 . . ?
O10A C46 H46B 109.5 . . ?
O10A C46 H46C 109.5 . . ?
O10 C47 H47A 110.8 . . ?
O10 C47 H47B 110.8 . . ?
O10 C47 C48 104.7(10) . . ?
H47A C47 H47B 108.9 . . ?
H47C C47 H47D 107.2 . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
C48 C47 H47C 107.8 . . ?
C48 C47 H47D 107.8 . . ?
O10A C47 H47C 107.8 . . ?
O10A C47 H47D 107.8 . . ?
O10A C47 C48 117.9(7) . . ?
O11 C48 C47 109.9(11) . . ?
O11 C48 H48A 109.7 . . ?
O11 C48 H48B 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C47 C48 H48C 106.9 . . ?
C47 C48 H48D 106.9 . . ?
H48A C48 H48B 108.2 . . ?
H48C C48 H48D 106.7 . . ?
O11A C48 C47 121.6(8) . . ?
O11A C48 H48C 106.9 . . ?
O11A C48 H48D 106.9 . . ?
O11 C49 H49A 109.5 . . ?
O11 C49 H49B 109.5 . . ?
O11 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O8 C51 H51A 109.6 . . ?
O8 C51 H51B 109.6 . . ?
O8 C51 C52 110.2(5) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
O9 C52 C51 109.2(5) . . ?
O9 C52 H52A 109.8 . . ?
O9 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
O9 C53 H53A 109.5 . . ?
O9 C53 H53B 109.5 . . ?
O9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
K1 O6A K1 103.3(4) . 2_576 ?
S1 O6A K1 109.1(9) . 2_576 ?
S1 O6A K1 130.8(12) . . ?
S1 O7A K1 98.1(7) . 2_576 ?
C46 O10A K1 120.3(9) . . ?
C47 O10A K1 117.0(6) . . ?
C47 O10A C46 118.1(11) . . ?
C48 O11A K1 117.1(6) . . ?
C48 O11A C49A 123.2(9) . . ?
C49A O11A K1 119.5(7) . . ?
O3 C42A H42C 111.4 . . ?
O3 C42A H42D 111.4 . . ?
O3 C42A C43A 102(2) . . ?
H42C C42A H42D 109.3 . . ?
C43A C42A H42C 111.4 . . ?
C43A C42A H42D 111.4 . . ?
O4 C43A H43C 110.0 . . ?
O4 C43A H43D 110.0 . . ?
C42A C43A O4 109(2) . . ?
C42A C43A H43C 110.0 . . ?
C42A C43A H43D 110.0 . . ?
H43C C43A H43D 108.4 . . ?
K1 C46A H46D 80.6 . . ?
K1 C46A H46E 158.1 . . ?
K1 C46A H46F 84.0 . . ?
O10 C46A K1 48.7(13) . . ?
O10 C46A H46D 109.5 . . ?
O10 C46A H46E 109.5 . . ?
O10 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
O11A C49A H49D 109.5 . . ?
O11A C49A H49E 109.5 . . ?
O11A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

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
B1 N2 C3 C2 175.6(4) . . . . ?
B1 N4 C6 C5 -174.9(4) . . . . ?
B1 N6 C9 C8 178.6(4) . . . . ?
C1 N1 N2 B1 -175.9(4) . . . . ?
C1 N1 N2 C3 -0.1(5) . . . . ?
C1 C2 C3 N2 0.1(5) . . . . ?
K1 S1 O5 K1 -24.5(7) 2_576 . . . ?
K1 S1 O6 K1 -142.3(12) . . . 2_576 ?
K1 S1 O6 K1 142.3(12) 2_576 . . . ?
K1 S1 C45 F1 75.5(7) 2_576 . . . ?
K1 S1 C45 F1 -1.5(8) . . . . ?
K1 S1 C45 F2 -122.2(6) . . . . ?
K1 S1 C45 F2 -45.2(6) 2_576 . . . ?
K1 S1 C45 F3 117.2(6) . . . . ?
K1 S1 C45 F3 -165.8(6) 2_576 . . . ?
K1 S1 C45 F1A 110.6(12) 2_576 . . . ?
K1 S1 C45 F1A 33.6(13) . . . . ?
K1 S1 C45 F2A -122.0(14) 2_576 . . . ?
K1 S1 C45 F2A 161.0(14) . . . . ?
K1 S1 C45 F3A -87.2(14) . . . . ?
K1 S1 C45 F3A -10.3(14) 2_576 . . . ?
K1 S1 O6A K1 128.4(15) 2_576 . . . ?
K1 S1 O6A K1 -128.4(15) . . . 2_576 ?
K1 S1 O7A K1 28.2(8) . . . 2_576 ?
K1 O8 C51 C52 49.5(6) . . . . ?
K1 O9 C52 C51 40.3(6) . . . . ?
K1 O10 C47 C48 54.2(11) . . . . ?
K1 O11 C48 C47 54.9(12) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1 N2 C3 C2 0.0(5) . . . . ?
O1 C20 C21 O2 55.3(5) . . . . ?
Yb1 N1 N2 B1 13.5(5) . . . . ?
Yb1 N1 N2 C3 -170.7(3) . . . . ?
Yb1 O1 C20 C21 -71.7(4) . . . . ?
Yb1 O2 C21 C20 -7.9(5) . . . . ?
Yb1 N3 C4 C5 167.9(3) . . . . ?
Yb1 N3 N4 B1 6.0(5) . . . . ?
Yb1 N3 N4 C6 -169.6(2) . . . . ?
Yb1 N5 N6 B1 9.4(5) . . . . ?
Yb1 N5 N6 C9 -172.2(3) . . . . ?
Yb1 N5 C7 C8 171.5(3) . . . . ?
Yb1 N7 N8 B2 -2.5(5) . . . . ?
Yb1 N7 N8 C12 173.9(3) . . . . ?
Yb1 N7 C10 C11 -172.9(3) . . . . ?
Yb1 N9 N10 B2 -14.5(5) . . . . ?
Yb1 N9 N10 C15 168.2(3) . . . . ?
Yb1 N9 C13 C14 -166.8(4) . . . . ?
Yb1 N11 N12 B2 17.8(5) . . . . ?
Yb1 N11 N12 C18 -160.1(3) . . . . ?
Yb1 N11 C16 C17 157.8(3) . . . . ?
B2 N8 C12 C11 176.4(4) . . . . ?
B2 N10 C15 C14 -176.8(5) . . . . ?
B2 N12 C18 C17 -178.5(4) . . . . ?
C2 C1 N1 Yb1 169.5(3) . . . . ?
C2 C1 N1 N2 0.1(5) . . . . ?
N2 B1 N4 N3 55.7(5) . . . . ?
N2 B1 N4 C6 -129.5(4) . . . . ?
N2 B1 N6 N5 -66.6(5) . . . . ?
N2 B1 N6 C9 115.3(4) . . . . ?
Yb2 O3 C42 C43 -9.8(6) . . . . ?
Yb2 O3 C42A C43A 78(2) . . . . ?
Yb2 O4 C43 C42 -74.9(5) . . . . ?
Yb2 O4 C43A C42A 19(3) . . . . ?
Yb2 N13 N14 B3 6.2(4) . . . . ?
Yb2 N13 N14 C25 179.9(2) . . . . ?
Yb2 N13 C23 C24 -179.9(3) . . . . ?
Yb2 N15 N16 B3 6.7(5) . . . . ?
Yb2 N15 N16 C28 -170.2(2) . . . . ?
Yb2 N15 C26 C27 169.2(3) . . . . ?
Yb2 N17 N18 B3 -3.0(4) . . . . ?
Yb2 N17 N18 C31 176.4(3) . . . . ?
Yb2 N17 C29 C30 -175.9(3) . . . . ?
Yb2 N19 N20 B4 -0.4(4) . . . . ?
Yb2 N19 N20 C34 179.0(2) . . . . ?
Yb2 N19 C32 C33 -178.6(3) . . . . ?
Yb2 N21 N22 B4 20.6(4) . . . . ?
Yb2 N21 N22 C37 -155.7(2) . . . . ?
Yb2 N21 C35 C36 152.9(3) . . . . ?
Yb2 N23 N24 B4 -22.6(4) . . . . ?
Yb2 N23 N24 C40 153.7(2) . . . . ?
Yb2 N23 C38 C39 -150.3(3) . . . . ?
B3 N14 C25 C24 173.4(4) . . . . ?
B3 N16 C28 C27 -177.5(4) . . . . ?
B3 N18 C31 C30 179.4(4) . . . . ?
N3 C4 C5 C6 0.2(5) . . . . ?
N3 N4 C6 C5 0.5(5) . . . . ?
O3 C42 C43 O4 59.1(7) . . . . ?
O3 C42A C43A O4 -65(3) . . . . ?
B4 N20 C34 C33 179.2(3) . . . . ?
B4 N22 C37 C36 -177.0(4) . . . . ?
B4 N24 C40 C39 177.2(3) . . . . ?
C4 N3 N4 B1 175.2(4) . . . . ?
C4 N3 N4 C6 -0.3(4) . . . . ?
C4 C5 C6 N4 -0.4(5) . . . . ?
N4 B1 N2 N1 -68.3(5) . . . . ?
N4 B1 N2 C3 116.7(4) . . . . ?
N4 B1 N6 N5 56.4(5) . . . . ?
N4 B1 N6 C9 -121.6(4) . . . . ?
N4 N3 C4 C5 0.1(5) . . . . ?
N5 N6 C9 C8 0.4(5) . . . . ?
N5 C7 C8 C9 -0.4(5) . . . . ?
O5 S1 O6 K1 -131.2(11) . . . 2_576 ?
O5 S1 O6 K1 11.1(7) . . . . ?
O5 S1 C45 F1 -60.7(8) . . . . ?
O5 S1 C45 F2 178.6(6) . . . . ?
O5 S1 C45 F3 58.0(7) . . . . ?
N6 B1 N2 N1 53.1(5) . . . . ?
N6 B1 N2 C3 -122.0(4) . . . . ?
N6 B1 N4 N3 -66.4(5) . . . . ?
N6 B1 N4 C6 108.5(4) . . . . ?
N6 N5 C7 C8 0.7(5) . . . . ?
O6 S1 O5 K1 -11.6(7) . . . . ?
O6 S1 C45 F1 61.3(8) . . . . ?
O6 S1 C45 F2 -59.5(7) . . . . ?
O6 S1 C45 F3 179.9(7) . . . . ?
C7 N5 N6 B1 -179.0(4) . . . . ?
C7 N5 N6 C9 -0.6(5) . . . . ?
C7 C8 C9 N6 0.0(5) . . . . ?
N7 N8 C12 C11 0.4(5) . . . . ?
N7 C10 C11 C12 0.0(5) . . . . ?
O7 S1 O5 K1 -145.3(4) . . . . ?
O7 S1 O6 K1 0.9(12) . . . 2_576 ?
O7 S1 O6 K1 143.2(3) . . . . ?
O7 S1 C45 F1 -177.9(7) . . . . ?
O7 S1 C45 F2 61.4(6) . . . . ?
O7 S1 C45 F3 -59.2(7) . . . . ?
N8 B2 N10 N9 -54.9(5) . . . . ?
N8 B2 N10 C15 121.9(5) . . . . ?
N8 B2 N12 N11 51.6(5) . . . . ?
N8 B2 N12 C18 -130.8(4) . . . . ?
N8 N7 C10 C11 0.3(5) . . . . ?
O8 C51 C52 O9 -59.7(7) . . . . ?
N9 N10 C15 C14 0.3(6) . . . . ?
N9 C13 C14 C15 1.0(7) . . . . ?
C10 N7 N8 B2 -176.8(4) . . . . ?
C10 N7 N8 C12 -0.4(4) . . . . ?
C10 C11 C12 N8 -0.2(5) . . . . ?
N10 B2 N8 N7 63.3(5) . . . . ?
N10 B2 N8 C12 -112.3(4) . . . . ?
N10 B2 N12 N11 -69.5(5) . . . . ?
N10 B2 N12 C18 108.1(5) . . . . ?
N10 N9 C13 C14 -0.8(5) . . . . ?
O10 C47 C48 O11 -75.1(15) . . . . ?
N11 N12 C18 C17 -0.6(5) . . . . ?
N11 C16 C17 C18 0.3(6) . . . . ?
N12 B2 N8 N7 -58.8(5) . . . . ?
N12 B2 N8 C12 125.6(4) . . . . ?
N12 B2 N10 N9 66.9(5) . . . . ?
N12 B2 N10 C15 -116.3(5) . . . . ?
N12 N11 C16 C17 -0.7(5) . . . . ?
C13 N9 N10 B2 177.6(4) . . . . ?
C13 N9 N10 C15 0.3(5) . . . . ?
C13 C14 C15 N10 -0.8(7) . . . . ?
N13 N14 C25 C24 -0.1(4) . . . . ?
N13 C23 C24 C25 0.0(5) . . . . ?
N14 B3 N16 N15 55.8(4) . . . . ?
N14 B3 N16 C28 -127.8(4) . . . . ?
N14 B3 N18 N17 -59.6(4) . . . . ?
N14 B3 N18 C31 121.2(4) . . . . ?
N14 N13 C23 C24 -0.1(4) . . . . ?
N15 N16 C28 C27 -0.7(4) . . . . ?
N15 C26 C27 C28 0.7(5) . . . . ?
C16 N11 N12 B2 178.8(4) . . . . ?
C16 N11 N12 C18 0.8(4) . . . . ?
C16 C17 C18 N12 0.2(6) . . . . ?
N16 B3 N14 N13 -63.7(4) . . . . ?
N16 B3 N14 C25 123.6(4) . . . . ?
N16 B3 N18 N17 63.3(4) . . . . ?
N16 B3 N18 C31 -115.9(4) . . . . ?
N16 N15 C26 C27 -1.1(5) . . . . ?
N17 N18 C31 C30 0.2(5) . . . . ?
N17 C29 C30 C31 -0.6(5) . . . . ?
N18 B3 N14 N13 58.5(4) . . . . ?
N18 B3 N14 C25 -114.2(4) . . . . ?
N18 B3 N16 N15 -66.6(4) . . . . ?
N18 B3 N16 C28 109.8(4) . . . . ?
N18 N17 C29 C30 0.7(4) . . . . ?
C19 O1 C20 C21 96.9(4) . . . . ?
N19 N20 C34 C33 -0.1(4) . . . . ?
N19 C32 C33 C34 -0.3(5) . . . . ?
N20 B4 N22 N21 50.9(4) . . . . ?
N20 B4 N22 C37 -133.5(4) . . . . ?
N20 B4 N24 N23 -49.3(4) . . . . ?
N20 B4 N24 C40 135.1(4) . . . . ?
N20 N19 C32 C33 0.2(4) . . . . ?
N21 N22 C37 C36 -0.9(4) . . . . ?
N21 C35 C36 C37 -0.2(5) . . . . ?
C22 O2 C21 C20 -175.7(4) . . . . ?
N22 B4 N20 N19 -61.3(4) . . . . ?
N22 B4 N20 C34 119.5(4) . . . . ?
N22 B4 N24 N23 72.8(4) . . . . ?
N22 B4 N24 C40 -102.8(4) . . . . ?
N22 N21 C35 C36 -0.4(4) . . . . ?
C23 N13 N14 B3 -173.7(3) . . . . ?
C23 N13 N14 C25 0.1(4) . . . . ?
C23 C24 C25 N14 0.0(5) . . . . ?
N23 N24 C40 C39 1.1(4) . . . . ?
N23 C38 C39 C40 0.5(5) . . . . ?
N24 B4 N20 N19 61.6(4) . . . . ?
N24 B4 N20 C34 -117.5(4) . . . . ?
N24 B4 N22 N21 -71.3(4) . . . . ?
N24 B4 N22 C37 104.4(4) . . . . ?
N24 N23 C38 C39 0.2(4) . . . . ?
C26 N15 N16 B3 178.1(3) . . . . ?
C26 N15 N16 C28 1.2(4) . . . . ?
C26 C27 C28 N16 0.0(5) . . . . ?
C29 N17 N18 B3 -179.8(3) . . . . ?
C29 N17 N18 C31 -0.5(4) . . . . ?
C29 C30 C31 N18 0.2(5) . . . . ?
C32 N19 N20 B4 -179.4(3) . . . . ?
C32 N19 N20 C34 -0.1(4) . . . . ?
C32 C33 C34 N20 0.2(4) . . . . ?
C35 N21 N22 B4 177.1(3) . . . . ?
C35 N21 N22 C37 0.8(4) . . . . ?
C35 C36 C37 N22 0.6(5) . . . . ?
C38 N23 N24 B4 -177.1(3) . . . . ?
C38 N23 N24 C40 -0.8(4) . . . . ?
C38 C39 C40 N24 -1.0(5) . . . . ?
C41 O3 C42 C43 -178.8(5) . . . . ?
C41 O3 C42A C43A -114.4(17) . . . . ?
C44 O4 C43 C42 92.6(5) . . . . ?
C44 O4 C43A C42A 171(2) . . . . ?
C45 S1 O5 K1 104.6(4) . . . . ?
C45 S1 O6 K1 112.3(11) . . . 2_576 ?
C45 S1 O6 K1 -105.4(2) . . . . ?
C45 S1 O6A K1 111.3(6) . . . 2_576 ?
C45 S1 O6A K1 -120.3(10) . . . . ?
C45 S1 O7A K1 -104.8(4) . . . 2_576 ?
C47 O10 C46A K1 -124.9(16) . . . . ?
C47 C48 O11A K1 14.5(17) . . . . ?
C47 C48 O11A C49A -170.7(11) . . . . ?
C48 C47 O10A K1 19.8(13) . . . . ?
C48 C47 O10A C46 175.7(11) . . . . ?
C49 O11 C48 C47 -172(2) . . . . ?
C50 O8 C51 C52 -178.0(5) . . . . ?
C53 O9 C52 C51 -173.0(6) . . . . ?
O5A S1 C45 F1A -51.6(16) . . . . ?
O5A S1 C45 F2A 75.7(17) . . . . ?
O5A S1 C45 F3A -172.5(17) . . . . ?
O5A S1 O6A K1 -144.9(14) . . . 2_576 ?
O5A S1 O6A K1 -16.5(19) . . . . ?
O5A S1 O7A K1 138.3(14) . . . 2_576 ?
O6A S1 C45 F1A 61.5(14) . . . . ?
O6A S1 C45 F2A -171.1(15) . . . . ?
O6A S1 C45 F3A -59.3(15) . . . . ?
O6A S1 O7A K1 -1.0(10) . . . 2_576 ?
O7A S1 C45 F1A 174.7(13) . . . . ?
O7A S1 C45 F2A -57.9(15) . . . . ?
O7A S1 C45 F3A 53.8(15) . . . . ?
O7A S1 O6A K1 129.5(11) . . . . ?
O7A S1 O6A K1 1.1(11) . . . 2_576 ?
O10A C47 C48 O11A -23.7(18) . . . . ?
C46A O10 C47 C48 176.1(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Eu_Ph3PO
_database_code_depnum_ccdc_archive 'CCDC 2161066'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Eu(Tp)2(OPPh3)2]
#mo_tc8_2_eutp2opph3_tol_hex_150k_nosol_sq
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_RINTA01_1_Eu_Ph3PO          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Scattering from the crystal dropped away rapidly
with increasing resolution and gave relatively weak higher resolution data,
due to the disordered lattice solvent content. This resulted
in slightly high Rint value but is ~0.04 for lower resolution shells.
;
_vrf_PLAT020_1_Eu_Ph3PO          
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.212 Report
RESPONSE: Scattering from the crystal dropped away rapidly
with increasing resolution and gave relatively weak higher resolution data,
due to the disordered lattice solvent content. This resulted
in slightly high Rint value but is ~0.04 for lower resolution shells.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H50 B2 Eu N12 O2 P2'
_chemical_formula_sum            'C54 H50 B2 Eu N12 O2 P2'
_chemical_formula_weight         1134.58
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4734(15)
_cell_length_b                   22.587(3)
_cell_length_c                   23.443(3)
_cell_angle_alpha                74.834(4)
_cell_angle_beta                 89.184(4)
_cell_angle_gamma                78.004(4)
_cell_volume                     6230.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6172
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.317
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1421 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.7964.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2120
_diffrn_reflns_av_unetI/netI     0.2354
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91857
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_min         1.127
_diffrn_ambient_temperature      150.
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13263
_reflns_number_total             25181
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         25181
_refine_ls_number_restraints     1348
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      0.972
_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)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A), B3(H3A), B4(H4A)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C23(H23), C11(H11), C44(H44), C2(H2), C48(H48), C51(H51), C33(H33),
 C45(H45), C28(H28), C32(H32), C18(H18), C8(H8), C3(H3), C53(H53), C27(H27),
 C7(H7), C30(H30), C6(H6), C26(H26), C15(H15), C13(H13), C21(H21), C1(H1),
 C22(H22), C36(H36), C20(H20), C12(H12), C38(H38), C17(H17), C54(H54), C47(H47),
  C24(H24), C35(H35), C34(H34), C39(H39), C29(H29), C14(H14), C9(H9), C42(H42),
 C46(H46), C52(H52), C4(H4), C41(H41), C40(H40), C16(H16), C5(H5), C50(H50),
 C76(H76), C57(H57), C99(H99), C77(H77), C62(H62), C88(H88), C78(H78), C92(H92),
  C61(H61), C58(H58), C83(H83), C60(H60), C74(H74), C94(H94), C90(H90),
 C104(H104), C64(H64), C105(H105), C84(H84), C93(H93), C67(H67), C87(H87),
 C55(H55), C89(H89), C98(H98), C95(H95), C70(H70), C59(H59), C68(H68), C66(H66),
  C81(H81), C106(H106), C56(H56), C82(H82), C101(H101), C100(H100), C107(H107),
 C96(H96), C72(H72), C108(H108), C75(H75), C80(H80), C71(H71), C69(H69),
 C86(H86), C102(H102), C63(H63), C65(H65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.01649(4) 0.21850(2) 0.57199(2) 0.01647(14) Uani 1 1 d . . . . .
P1 P -0.1331(2) 0.27720(12) 0.41228(10) 0.0213(6) Uani 1 1 d . . . . .
P2 P 0.2820(2) 0.11295(12) 0.52415(10) 0.0200(6) Uani 1 1 d . . . . .
O1 O -0.0861(6) 0.2472(3) 0.4730(3) 0.0278(16) Uani 1 1 d . . . . .
O2 O 0.1738(5) 0.1545(3) 0.5263(2) 0.0233(15) Uani 1 1 d . . . . .
N1 N -0.0847(7) 0.1240(4) 0.5701(3) 0.0239(18) Uani 1 1 d . . . . .
N4 N -0.1399(7) 0.1470(4) 0.6937(3) 0.0258(18) Uani 1 1 d . . . . .
N9 N -0.0844(7) 0.3387(4) 0.5660(3) 0.0265(18) Uani 1 1 d . . . . .
N12 N 0.1439(8) 0.3296(4) 0.6195(4) 0.035(2) Uani 1 1 d . . . . .
N3 N -0.1210(6) 0.2053(4) 0.6619(3) 0.0217(17) Uani 1 1 d . . . . .
N11 N 0.1235(7) 0.2704(4) 0.6391(3) 0.0262(19) Uani 1 1 d . . . . .
N5 N 0.1054(6) 0.1154(4) 0.6668(3) 0.0185(16) Uani 1 1 d . . . . .
N8 N 0.1393(7) 0.3531(4) 0.5078(3) 0.0256(18) Uani 1 1 d . . . . .
N2 N -0.1021(6) 0.0797(4) 0.6202(3) 0.0202(18) Uani 1 1 d . . . . .
N6 N 0.0455(7) 0.0736(4) 0.6949(3) 0.0249(18) Uani 1 1 d . . . . .
N7 N 0.1217(6) 0.2989(4) 0.4996(3) 0.0204(17) Uani 1 1 d . . . . .
N10 N -0.0330(7) 0.3861(4) 0.5608(3) 0.0322(19) Uani 1 1 d . . . . .
C10 C 0.1562(7) 0.2969(5) 0.4454(4) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.152827 0.264135 0.427417 0.031 Uiso 1 1 calc R U . . .
C23 C -0.4586(10) 0.3440(6) 0.3649(6) 0.066(4) Uani 1 1 d . . . . .
H23 H -0.502262 0.377087 0.335467 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1981(8) 0.3507(5) 0.4191(5) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.229826 0.360558 0.381656 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3437(8) 0.1711(5) 0.4141(4) 0.028(2) Uani 1 1 d . . . . .
H44 H 0.340903 0.205682 0.430419 0.033 Uiso 1 1 calc R U . . .
C2 C -0.1276(9) 0.0423(5) 0.5447(4) 0.032(3) Uani 1 1 d . . . . .
H2 H -0.142613 0.016215 0.521247 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3249(8) 0.0650(5) 0.4250(4) 0.028(2) Uani 1 1 d . . . . .
H48 H 0.308933 0.026940 0.448601 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3606(10) -0.0783(5) 0.5912(5) 0.042(3) Uani 1 1 d . . . . .
H51 H 0.422373 -0.111805 0.594220 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0209(10) 0.4241(5) 0.3041(5) 0.043(3) Uani 1 1 d . . . . .
H33 H 0.014026 0.433407 0.267541 0.051 Uiso 1 1 calc R U . . .
C45 C 0.3691(9) 0.1765(5) 0.3549(4) 0.034(3) Uani 1 1 d . . . . .
H45 H 0.384769 0.214480 0.331120 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0855(8) 0.2282(4) 0.3636(4) 0.022(2) Uani 1 1 d . . . . .
C28 C -0.0058(12) 0.1540(6) 0.2884(5) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.023008 0.128678 0.262898 0.065 Uiso 1 1 calc R U . . .
C32 C -0.0476(9) 0.3649(5) 0.3269(4) 0.033(3) Uani 1 1 d . . . . .
H32 H -0.029682 0.333831 0.305782 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2068(11) 0.3402(5) 0.6613(5) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.231398 0.377828 0.658702 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2144(10) 0.0326(5) 0.7279(4) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.277345 0.005014 0.749452 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1289(9) 0.0309(5) 0.6049(4) 0.029(2) Uani 1 1 d . . . . .
H3 H -0.145784 -0.005333 0.631471 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1721(9) -0.0431(5) 0.6071(4) 0.029(2) Uani 1 1 d . . . . .
H53 H 0.103916 -0.052349 0.620833 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0531(11) 0.1501(6) 0.3379(6) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.121819 0.121410 0.346993 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2101(9) 0.0896(5) 0.6869(4) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.271482 0.107960 0.674805 0.035 Uiso 1 1 calc R U . . .
C30 C -0.1461(9) 0.2318(5) 0.3129(4) 0.037(3) Uani 1 1 d . . . . .
H30 H -0.215250 0.260097 0.303986 0.045 Uiso 1 1 calc R U . . .
C6 C -0.2027(8) 0.1535(6) 0.7403(4) 0.032(2) Uani 1 1 d . . . . .
H6 H -0.225174 0.120518 0.768933 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0140(9) 0.1877(5) 0.3758(5) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.056747 0.185085 0.409958 0.037 Uiso 1 1 calc R U . . .
C15 C -0.1046(10) 0.4415(6) 0.5533(5) 0.045(3) Uani 1 1 d . . . . .
H15 H -0.085789 0.481105 0.548348 0.054 Uiso 1 1 calc R U . . .
C13 C -0.1910(9) 0.3666(5) 0.5616(4) 0.037(2) Uani 1 1 d . . . . .
H13 H -0.249155 0.344977 0.563407 0.045 Uiso 1 1 calc R U . . .
C21 C -0.4438(10) 0.2563(6) 0.4477(6) 0.053(3) Uani 1 1 d . . . . .
H21 H -0.476427 0.228400 0.476752 0.064 Uiso 1 1 calc R U . . .
C1 C -0.0994(9) 0.1007(5) 0.5253(4) 0.032(3) Uani 1 1 d . . . . .
H1 H -0.091752 0.121112 0.485029 0.038 Uiso 1 1 calc R U . . .
C22 C -0.5085(11) 0.3027(6) 0.4052(6) 0.059(4) Uani 1 1 d . . . . .
H22 H -0.585748 0.306618 0.403527 0.071 Uiso 1 1 calc R U . . .
C36 C -0.1231(9) 0.3972(5) 0.4102(4) 0.032(3) Uani 1 1 d . . . . .
H36 H -0.158329 0.388334 0.446692 0.039 Uiso 1 1 calc R U . . .
C20 C -0.3316(10) 0.2497(5) 0.4485(5) 0.040(3) Uani 1 1 d . . . . .
H20 H -0.287831 0.215635 0.476986 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1830(8) 0.3857(5) 0.4598(5) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.200253 0.425697 0.454995 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5002(9) 0.1081(5) 0.5558(5) 0.038(3) Uani 1 1 d . . . . .
H38 H 0.520715 0.076242 0.535753 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2283(10) 0.2880(5) 0.7073(5) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.270492 0.281680 0.742603 0.052 Uiso 1 1 calc R U . . .
C54 C 0.1805(9) 0.0191(5) 0.5816(4) 0.027(2) Uani 1 1 d . . . . .
H54 H 0.118632 0.052513 0.578974 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3512(9) 0.0710(5) 0.3652(4) 0.035(3) Uani 1 1 d . . . . .
H47 H 0.354953 0.036554 0.348541 0.042 Uiso 1 1 calc R U . . .
C24 C -0.3472(10) 0.3376(6) 0.3668(5) 0.048(3) Uani 1 1 d . . . . .
H24 H -0.314269 0.365875 0.338230 0.058 Uiso 1 1 calc R U . . .
C35 C -0.0969(10) 0.4554(5) 0.3891(5) 0.041(3) Uani 1 1 d . . . . .
H35 H -0.113170 0.486190 0.410621 0.049 Uiso 1 1 calc R U . . .
C34 C -0.0460(10) 0.4675(5) 0.3353(5) 0.043(3) Uani 1 1 d . . . . .
H34 H -0.028356 0.507412 0.319951 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5786(10) 0.1256(6) 0.5829(5) 0.042(3) Uani 1 1 d . . . . .
H39 H 0.652559 0.103804 0.583385 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3226(7) 0.1154(5) 0.4488(4) 0.020(2) Uani 1 1 d . . . . .
C29 C -0.1063(12) 0.1941(6) 0.2747(5) 0.057(3) Uani 1 1 d . . . . .
H29 H -0.148040 0.196349 0.240265 0.068 Uiso 1 1 calc R U . . .
C19 C -0.2817(9) 0.2904(5) 0.4098(4) 0.029(2) Uani 1 1 d . . . . .
C14 C -0.2065(11) 0.4314(6) 0.5539(5) 0.050(3) Uani 1 1 d . . . . .
H14 H -0.273812 0.461235 0.550099 0.060 Uiso 1 1 calc R U . . .
C49 C 0.2798(8) 0.0313(5) 0.5604(4) 0.022(2) Uani 1 1 d . . . . .
C9 C 0.1113(10) 0.0244(5) 0.7308(4) 0.037(3) Uani 1 1 d . . . . .
H9 H 0.088277 -0.011199 0.754920 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3665(9) 0.1851(5) 0.5831(4) 0.029(2) Uani 1 1 d . . . . .
H42 H 0.292159 0.205998 0.583247 0.035 Uiso 1 1 calc R U . . .
C46 C 0.3715(9) 0.1269(5) 0.3312(4) 0.035(3) Uani 1 1 d . . . . .
H46 H 0.387258 0.131096 0.290749 0.042 Uiso 1 1 calc R U . . .
C52 C 0.2638(10) -0.0908(5) 0.6123(4) 0.036(3) Uani 1 1 d . . . . .
H52 H 0.258854 -0.132895 0.630791 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1737(9) 0.2453(5) 0.6911(4) 0.036(3) Uani 1 1 d . . . . .
H4 H -0.174472 0.288963 0.680812 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0998(8) 0.3518(4) 0.3799(4) 0.022(2) Uani 1 1 d . . . . .
C37 C 0.3918(8) 0.1355(4) 0.5567(4) 0.020(2) Uani 1 1 d . . . . .
C41 C 0.4464(10) 0.2045(5) 0.6089(4) 0.038(3) Uani 1 1 d . . . . .
H41 H 0.426917 0.238845 0.625930 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5547(10) 0.1742(6) 0.6102(4) 0.041(3) Uani 1 1 d . . . . .
H40 H 0.610772 0.186073 0.628920 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1771(9) 0.2470(5) 0.6921(4) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.178707 0.205925 0.716313 0.036 Uiso 1 1 calc R U . . .
C5 C -0.2277(9) 0.2146(6) 0.7390(4) 0.038(3) Uani 1 1 d . . . . .
H5 H -0.272919 0.233271 0.765228 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3710(9) -0.0169(5) 0.5652(4) 0.035(3) Uani 1 1 d . . . . .
H50 H 0.439303 -0.008204 0.550989 0.043 Uiso 1 1 calc R U . . .
B1 B -0.0805(10) 0.0846(5) 0.6835(4) 0.024(2) Uani 1 1 d . . . . .
H1A H -0.109324 0.048084 0.713867 0.028 Uiso 1 1 calc R U . . .
B2 B 0.0974(11) 0.3759(6) 0.5623(5) 0.032(2) Uani 1 1 d . . . . .
H2A H 0.119656 0.419317 0.559739 0.038 Uiso 1 1 calc R U . . .
Eu2 Eu 0.31913(4) 0.22792(2) 0.06728(2) 0.02309(15) Uani 1 1 d . . . . .
P4 P 0.4196(2) 0.27984(14) -0.09774(11) 0.0309(7) Uani 1 1 d . . . . .
P3 P 0.1226(2) 0.12291(13) 0.02211(10) 0.0228(6) Uani 1 1 d . . . . .
O4 O 0.3884(6) 0.2519(3) -0.0367(3) 0.0355(18) Uani 1 1 d . . . . .
O3 O 0.1906(5) 0.1684(3) 0.0263(3) 0.0268(16) Uani 1 1 d . . . . .
N23 N 0.2182(9) 0.2850(5) 0.1479(4) 0.051(3) Uani 1 1 d . . . . .
N15 N 0.3006(7) 0.1312(4) 0.1615(3) 0.0263(19) Uani 1 1 d . . . . .
N17 N 0.4811(8) 0.2099(4) 0.1505(4) 0.034(2) Uani 1 1 d . . . . .
N13 N 0.4859(7) 0.1277(4) 0.0632(3) 0.0253(18) Uani 1 1 d . . . . .
N14 N 0.5334(7) 0.0851(4) 0.1129(3) 0.0244(19) Uani 1 1 d . . . . .
N21 N 0.3713(10) 0.3423(5) 0.0520(4) 0.052(3) Uani 1 1 d . . . . .
N22 N 0.2962(11) 0.3951(5) 0.0516(5) 0.063(3) Uani 1 1 d . . . . .
N16 N 0.3909(7) 0.0858(4) 0.1891(3) 0.0256(18) Uani 1 1 d . . . . .
N20 N 0.1086(10) 0.3746(4) 0.0343(4) 0.053(3) Uani 1 1 d . . . . .
N19 N 0.1381(8) 0.3181(4) 0.0203(4) 0.039(2) Uani 1 1 d . . . . .
N18 N 0.5314(7) 0.1517(4) 0.1852(3) 0.0281(19) Uani 1 1 d . . . . .
N24 N 0.1874(9) 0.3492(5) 0.1383(4) 0.055(3) Uani 1 1 d . . . . .
C76 C 0.2915(9) -0.0794(5) 0.1143(4) 0.033(2) Uani 1 1 d . . . . .
H76 H 0.328764 -0.121379 0.131573 0.040 Uiso 1 1 calc R U . . .
C57 C 0.5935(9) 0.0346(5) 0.0978(4) 0.029(2) Uani 1 1 d . . . . .
H57 H 0.635582 -0.001755 0.124477 0.035 Uiso 1 1 calc R U . . .
C99 C 0.3418(10) 0.1465(6) -0.1673(5) 0.050(3) Uani 1 1 d . . . . .
H99 H 0.290007 0.120210 -0.159760 0.060 Uiso 1 1 calc R U . . .
C77 C 0.1822(10) -0.0669(5) 0.0979(5) 0.042(3) Uani 1 1 d . . . . .
H77 H 0.143810 -0.100073 0.104135 0.050 Uiso 1 1 calc R U . . .
C62 C 0.5833(11) 0.2204(7) 0.2237(5) 0.057(4) Uani 1 1 d . . . . .
H62 H 0.615722 0.239417 0.248781 0.069 Uiso 1 1 calc R U . . .
C88 C 0.0539(9) 0.1257(6) -0.1712(4) 0.039(3) Uani 1 1 d . . . . .
H88 H 0.039006 0.127072 -0.211224 0.047 Uiso 1 1 calc R U . . .
C78 C 0.1274(9) -0.0048(5) 0.0718(4) 0.035(3) Uani 1 1 d . . . . .
H78 H 0.051195 0.004397 0.061574 0.042 Uiso 1 1 calc R U . . .
C91 C 0.5570(10) 0.2948(6) -0.1014(4) 0.040(3) Uani 1 1 d . . . . .
C92 C 0.5873(11) 0.3430(7) -0.1399(6) 0.069(5) Uani 1 1 d . . . . .
H92 H 0.532517 0.373612 -0.165402 0.083 Uiso 1 1 calc R U . . .
C61 C 0.5133(10) 0.2506(6) 0.1729(5) 0.046(3) Uani 1 1 d . . . . .
H61 H 0.492530 0.294774 0.157203 0.055 Uiso 1 1 calc R U . . .
C58 C 0.2149(10) 0.1098(5) 0.1830(4) 0.036(3) Uani 1 1 d . . . . .
H58 H 0.141617 0.132066 0.172039 0.043 Uiso 1 1 calc R U . . .
C83 C -0.1361(11) 0.2012(7) 0.1057(5) 0.058(3) Uani 1 1 d . . . . .
H83 H -0.150822 0.232388 0.126935 0.070 Uiso 1 1 calc R U . . .
C60 C 0.3521(10) 0.0386(5) 0.2251(4) 0.037(3) Uani 1 1 d . . . . .
H60 H 0.396963 0.001060 0.248656 0.045 Uiso 1 1 calc R U . . .
C74 C 0.2944(8) 0.0287(5) 0.0794(4) 0.026(2) Uani 1 1 d . . . . .
H74 H 0.333581 0.061579 0.073375 0.031 Uiso 1 1 calc R U . . .
C94 C 0.7724(12) 0.3081(7) -0.1075(6) 0.075(5) Uani 1 1 d . . . . .
H94 H 0.846749 0.312169 -0.110427 0.089 Uiso 1 1 calc R U . . .
C90 C 0.0436(10) 0.1771(5) -0.0922(4) 0.040(3) Uani 1 1 d . . . . .
H90 H 0.020742 0.213767 -0.078756 0.048 Uiso 1 1 calc R U . . .
C104 C 0.3172(10) 0.3771(5) -0.1946(5) 0.048(3) Uani 1 1 d . . . . .
H104 H 0.352022 0.352332 -0.219430 0.057 Uiso 1 1 calc R U . . .
C64 C 0.0592(11) 0.3190(6) -0.0171(5) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.056138 0.285449 -0.034022 0.067 Uiso 1 1 calc R U . . .
C105 C 0.2529(11) 0.4371(6) -0.2191(6) 0.057(4) Uani 1 1 d . . . . .
H105 H 0.247941 0.454238 -0.260827 0.069 Uiso 1 1 calc R U . . .
C84 C -0.0317(10) 0.1867(5) 0.0821(4) 0.040(3) Uani 1 1 d . . . . .
H84 H 0.024516 0.207236 0.088491 0.048 Uiso 1 1 calc R U . . .
C93 C 0.6930(12) 0.3502(7) -0.1441(6) 0.075(5) Uani 1 1 d . . . . .
H93 H 0.710922 0.384763 -0.172659 0.090 Uiso 1 1 calc R U . . .
C67 C 0.4577(14) 0.3604(7) 0.0251(6) 0.074(4) Uani 1 1 d . . . . .
H67 H 0.523151 0.333123 0.018813 0.089 Uiso 1 1 calc R U . . .
C79 C -0.0118(8) 0.1433(5) 0.0504(4) 0.027(2) Uani 1 1 d . . . . .
C87 C 0.1072(9) 0.0709(6) -0.1327(4) 0.035(3) Uani 1 1 d . . . . .
H87 H 0.128626 0.034340 -0.146392 0.043 Uiso 1 1 calc R U . . .
C55 C 0.5164(9) 0.1036(5) 0.0184(4) 0.029(2) Uani 1 1 d . . . . .
H55 H 0.494845 0.124191 -0.021772 0.035 Uiso 1 1 calc R U . . .
C89 C 0.0219(10) 0.1791(6) -0.1513(5) 0.043(3) Uani 1 1 d . . . . .
H89 H -0.014901 0.217219 -0.177826 0.052 Uiso 1 1 calc R U . . .
C103 C 0.3296(9) 0.3541(5) -0.1326(4) 0.034(2) Uani 1 1 d . . . . .
C98 C 0.3451(9) 0.1867(5) -0.1332(5) 0.040(3) Uani 1 1 d . . . . .
H98 H 0.296712 0.187309 -0.101562 0.048 Uiso 1 1 calc R U . . .
C95 C 0.7434(12) 0.2592(7) -0.0660(6) 0.074(5) Uani 1 1 d . . . . .
H95 H 0.797394 0.230829 -0.038296 0.088 Uiso 1 1 calc R U . . .
C85 C 0.0983(9) 0.1217(5) -0.0531(4) 0.028(2) Uani 1 1 d . . . . .
C70 C 0.2158(10) 0.2616(6) 0.2077(5) 0.056(4) Uani 1 1 d . . . . .
H70 H 0.231282 0.218221 0.227724 0.067 Uiso 1 1 calc R U . . .
C59 C 0.2415(11) 0.0513(6) 0.2236(4) 0.043(3) Uani 1 1 d . . . . .
H59 H 0.193764 0.026464 0.244944 0.052 Uiso 1 1 calc R U . . .
C68 C 0.4374(17) 0.4261(8) 0.0073(8) 0.099(6) Uani 1 1 d . . . . .
H68 H 0.484281 0.451445 -0.014091 0.118 Uiso 1 1 calc R U . . .
C66 C 0.0107(13) 0.4093(7) 0.0066(6) 0.071(4) Uani 1 1 d . . . . .
H66 H -0.028094 0.448571 0.011097 0.086 Uiso 1 1 calc R U . . .
C81 C -0.1985(11) 0.1290(7) 0.0651(5) 0.056(3) Uani 1 1 d . . . . .
H81 H -0.256354 0.109819 0.058235 0.068 Uiso 1 1 calc R U . . .
C106 C 0.1976(12) 0.4708(6) -0.1836(6) 0.063(4) Uani 1 1 d . . . . .
H106 H 0.152156 0.510832 -0.200749 0.076 Uiso 1 1 calc R U . . .
C56 C 0.5836(10) 0.0445(5) 0.0374(4) 0.039(3) Uani 1 1 d . . . . .
H56 H 0.615483 0.017154 0.014218 0.047 Uiso 1 1 calc R U . . .
C82 C -0.2162(11) 0.1700(7) 0.0978(5) 0.059(3) Uani 1 1 d . . . . .
H82 H -0.284583 0.177831 0.115755 0.071 Uiso 1 1 calc R U . . .
C101 C 0.4855(11) 0.1833(6) -0.2251(5) 0.049(3) Uani 1 1 d . . . . .
H101 H 0.533884 0.181874 -0.256673 0.059 Uiso 1 1 calc R U . . .
C100 C 0.4131(10) 0.1437(6) -0.2128(5) 0.047(3) Uani 1 1 d . . . . .
H100 H 0.411945 0.114533 -0.235359 0.057 Uiso 1 1 calc R U . . .
C107 C 0.2072(12) 0.4470(6) -0.1215(6) 0.061(4) Uani 1 1 d . . . . .
H107 H 0.167422 0.469975 -0.096462 0.073 Uiso 1 1 calc R U . . .
C96 C 0.6368(11) 0.2508(6) -0.0641(5) 0.062(4) Uani 1 1 d . . . . .
H96 H 0.618576 0.215083 -0.037380 0.075 Uiso 1 1 calc R U . . .
C72 C 0.1683(15) 0.3651(7) 0.1882(6) 0.095(6) Uani 1 1 d . . . . .
H72 H 0.145455 0.406661 0.191980 0.114 Uiso 1 1 calc R U . . .
C108 C 0.2760(12) 0.3893(6) -0.0980(5) 0.058(4) Uani 1 1 d . . . . .
H108 H 0.286111 0.373724 -0.056224 0.069 Uiso 1 1 calc R U . . .
C75 C 0.3478(10) -0.0313(5) 0.1058(4) 0.036(3) Uani 1 1 d . . . . .
H75 H 0.422890 -0.039958 0.118166 0.043 Uiso 1 1 calc R U . . .
C80 C -0.0969(9) 0.1133(5) 0.0406(4) 0.039(3) Uani 1 1 d . . . . .
H80 H -0.084977 0.083422 0.018013 0.047 Uiso 1 1 calc R U . . .
C71 C 0.1878(14) 0.3096(7) 0.2355(6) 0.090(6) Uani 1 1 d . . . . .
H71 H 0.182750 0.306106 0.276688 0.108 Uiso 1 1 calc R U . . .
C69 C 0.3377(17) 0.4461(8) 0.0269(8) 0.094(5) Uani 1 1 d . . . . .
H69 H 0.302964 0.488474 0.023799 0.113 Uiso 1 1 calc R U . . .
C86 C 0.1309(9) 0.0676(5) -0.0734(4) 0.031(2) Uani 1 1 d . . . . .
H86 H 0.168381 0.029388 -0.047299 0.037 Uiso 1 1 calc R U . . .
C73 C 0.1851(8) 0.0432(5) 0.0612(4) 0.021(2) Uani 1 1 d . . . . .
C102 C 0.4879(9) 0.2259(5) -0.1909(4) 0.033(3) Uani 1 1 d . . . . .
H102 H 0.537047 0.253710 -0.200143 0.040 Uiso 1 1 calc R U . . .
C97 C 0.4203(8) 0.2278(5) -0.1444(4) 0.028(2) Uani 1 1 d . . . . .
C63 C 0.5933(9) 0.1593(6) 0.2285(4) 0.041(3) Uani 1 1 d . . . . .
H63 H 0.637188 0.126224 0.257886 0.049 Uiso 1 1 calc R U . . .
C65 C -0.0195(14) 0.3756(7) -0.0288(6) 0.080(5) Uani 1 1 d . . . . .
H65 H -0.081171 0.387934 -0.055859 0.096 Uiso 1 1 calc R U . . .
B3 B 0.5094(11) 0.0896(6) 0.1762(5) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.561607 0.051440 0.206192 0.038 Uiso 1 1 calc R U . . .
B4 B 0.1812(16) 0.3940(7) 0.0769(7) 0.061(3) Uani 1 1 d . . . . .
H4A H 0.144284 0.439871 0.079635 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Eu1 O1 2.530(6) . ?
Eu1 O2 2.581(6) . ?
Eu1 N1 2.706(8) . ?
Eu1 N9 2.712(8) . ?
Eu1 N3 2.693(7) . ?
Eu1 N11 2.703(8) . ?
Eu1 N5 2.807(7) . ?
Eu1 N7 2.686(7) . ?
P1 O1 1.477(6) . ?
P1 C25 1.803(10) . ?
P1 C19 1.814(11) . ?
P1 C31 1.789(10) . ?
P2 O2 1.483(7) . ?
P2 C43 1.821(9) . ?
P2 C49 1.824(10) . ?
P2 C37 1.801(10) . ?
N1 N2 1.377(9) . ?
N1 C1 1.321(12) . ?
N4 N3 1.399(10) . ?
N4 C6 1.357(11) . ?
N4 B1 1.526(14) . ?
N9 N10 1.338(11) . ?
N9 C13 1.341(13) . ?
N12 N11 1.373(11) . ?
N12 C18 1.361(13) . ?
N12 B2 1.505(14) . ?
N3 C4 1.336(12) . ?
N11 C16 1.341(11) . ?
N5 N6 1.355(10) . ?
N5 C7 1.351(12) . ?
N8 N7 1.347(10) . ?
N8 C12 1.349(11) . ?
N8 B2 1.544(14) . ?
N2 C3 1.348(12) . ?
N2 B1 1.549(12) . ?
N6 C9 1.329(12) . ?
N6 B1 1.555(14) . ?
N7 C10 1.346(11) . ?
N10 C15 1.348(13) . ?
N10 B2 1.594(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(16) . ?
C23 C24 1.367(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(13) . ?
C44 C43 1.383(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(13) . ?
C2 C1 1.394(13) . ?
C48 H48 0.9500 . ?
C48 C47 1.414(12) . ?
C48 C43 1.388(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.355(15) . ?
C51 C50 1.394(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.411(14) . ?
C33 C34 1.353(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(15) . ?
C25 C30 1.393(13) . ?
C25 C26 1.363(13) . ?
C28 H28 0.9500 . ?
C28 C27 1.354(18) . ?
C28 C29 1.373(18) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.353(14) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(13) . ?
C8 C9 1.335(15) . ?
C3 H3 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.400(13) . ?
C53 C52 1.381(14) . ?
C27 H27 0.9500 . ?
C27 C26 1.400(15) . ?
C7 H7 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.410(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.343(15) . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.336(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(16) . ?
C21 C20 1.376(16) . ?
C1 H1 0.9500 . ?
C22 H22 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.383(14) . ?
C36 C31 1.376(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.358(13) . ?
C12 H12 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.351(15) . ?
C38 C37 1.367(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.348(14) . ?
C54 H54 0.9500 . ?
C54 C49 1.382(13) . ?
C47 H47 0.9500 . ?
C47 C46 1.375(14) . ?
C24 H24 0.9500 . ?
C24 C19 1.385(14) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(15) . ?
C34 H34 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.388(15) . ?
C29 H29 0.9500 . ?
C14 H14 0.9500 . ?
C49 C50 1.384(14) . ?
C9 H9 0.9500 . ?
C42 H42 0.9500 . ?
C42 C37 1.395(13) . ?
C42 C41 1.373(14) . ?
C46 H46 0.9500 . ?
C52 H52 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.399(13) . ?
C41 H41 0.9500 . ?
C41 C40 1.379(15) . ?
C40 H40 0.9500 . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C50 H50 0.9500 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?
Eu2 O4 2.535(6) . ?
Eu2 O3 2.630(7) . ?
Eu2 N23 2.710(9) . ?
Eu2 N15 2.715(7) . ?
Eu2 N17 2.722(8) . ?
Eu2 N13 2.759(8) . ?
Eu2 N21 2.727(9) . ?
Eu2 N19 2.729(9) . ?
P4 O4 1.487(6) . ?
P4 C91 1.810(12) . ?
P4 C103 1.809(11) . ?
P4 C97 1.801(11) . ?
P3 O3 1.483(7) . ?
P3 C79 1.808(10) . ?
P3 C85 1.802(10) . ?
P3 C73 1.807(10) . ?
N23 N24 1.379(13) . ?
N23 C70 1.366(13) . ?
N15 N16 1.391(11) . ?
N15 C58 1.304(12) . ?
N17 N18 1.377(11) . ?
N17 C61 1.301(13) . ?
N13 N14 1.354(10) . ?
N13 C55 1.320(11) . ?
N14 C57 1.356(12) . ?
N14 B3 1.534(13) . ?
N21 N22 1.352(14) . ?
N21 C67 1.325(16) . ?
N22 C69 1.349(17) . ?
N22 B4 1.55(2) . ?
N16 C60 1.348(12) . ?
N16 B3 1.520(15) . ?
N20 N19 1.376(12) . ?
N20 C66 1.373(16) . ?
N20 B4 1.558(18) . ?
N19 C64 1.321(14) . ?
N18 C63 1.352(12) . ?
N18 B3 1.549(15) . ?
N24 C72 1.316(14) . ?
N24 B4 1.521(17) . ?
C76 H76 0.9500 . ?
C76 C77 1.372(15) . ?
C76 C75 1.383(14) . ?
C57 H57 0.9500 . ?
C57 C56 1.377(13) . ?
C99 H99 0.9500 . ?
C99 C98 1.364(16) . ?
C99 C100 1.384(17) . ?
C77 H77 0.9500 . ?
C77 C78 1.404(14) . ?
C62 H62 0.9500 . ?
C62 C61 1.415(16) . ?
C62 C63 1.336(16) . ?
C88 H88 0.9500 . ?
C88 C87 1.371(15) . ?
C88 C89 1.385(16) . ?
C78 H78 0.9500 . ?
C78 C73 1.389(13) . ?
C91 C92 1.337(14) . ?
C91 C96 1.379(16) . ?
C92 H92 0.9500 . ?
C92 C93 1.361(17) . ?
C61 H61 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.391(14) . ?
C83 H83 0.9500 . ?
C83 C84 1.417(16) . ?
C83 C82 1.377(19) . ?
C60 H60 0.9500 . ?
C60 C59 1.348(16) . ?
C74 H74 0.9500 . ?
C74 C75 1.364(14) . ?
C74 C73 1.381(13) . ?
C94 H94 0.9500 . ?
C94 C93 1.352(18) . ?
C94 C95 1.375(16) . ?
C90 H90 0.9500 . ?
C90 C89 1.404(14) . ?
C90 C85 1.390(14) . ?
C104 H104 0.9500 . ?
C104 C105 1.401(16) . ?
C104 C103 1.409(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.406(18) . ?
C105 H105 0.9500 . ?
C105 C106 1.360(18) . ?
C84 H84 0.9500 . ?
C84 C79 1.361(14) . ?
C93 H93 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.40(2) . ?
C79 C80 1.422(14) . ?
C87 H87 0.9500 . ?
C87 C86 1.406(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(14) . ?
C89 H89 0.9500 . ?
C103 C108 1.355(16) . ?
C98 H98 0.9500 . ?
C98 C97 1.429(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.380(17) . ?
C85 C86 1.404(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(17) . ?
C59 H59 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.35(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.367(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.334(18) . ?
C81 C80 1.400(16) . ?
C106 H106 0.9500 . ?
C106 C107 1.413(16) . ?
C56 H56 0.9500 . ?
C82 H82 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.376(16) . ?
C101 C102 1.411(16) . ?
C100 H100 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.383(16) . ?
C96 H96 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.418(19) . ?
C108 H108 0.9500 . ?
C75 H75 0.9500 . ?
C80 H80 0.9500 . ?
C71 H71 0.9500 . ?
C69 H69 0.9500 . ?
C86 H86 0.9500 . ?
C102 H102 0.9500 . ?
C102 C97 1.373(13) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
B3 H3A 1.0600 . ?
B4 H4A 1.0600 . ?

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
O1 Eu1 O2 87.0(2) . . ?
O1 Eu1 N1 72.4(2) . . ?
O1 Eu1 N9 80.1(2) . . ?
O1 Eu1 N3 111.4(2) . . ?
O1 Eu1 N11 140.2(2) . . ?
O1 Eu1 N5 142.1(2) . . ?
O1 Eu1 N7 75.3(2) . . ?
O2 Eu1 N1 83.4(2) . . ?
O2 Eu1 N9 141.1(2) . . ?
O2 Eu1 N3 141.3(2) . . ?
O2 Eu1 N11 103.1(2) . . ?
O2 Eu1 N5 76.13(19) . . ?
O2 Eu1 N7 71.7(2) . . ?
N1 Eu1 N9 125.9(3) . . ?
N1 Eu1 N5 72.1(2) . . ?
N9 Eu1 N5 132.8(2) . . ?
N3 Eu1 N1 71.3(2) . . ?
N3 Eu1 N9 77.1(2) . . ?
N3 Eu1 N11 84.5(2) . . ?
N3 Eu1 N5 68.6(2) . . ?
N11 Eu1 N1 146.2(2) . . ?
N11 Eu1 N9 67.8(2) . . ?
N11 Eu1 N5 77.4(2) . . ?
N7 Eu1 N1 139.9(2) . . ?
N7 Eu1 N9 69.6(2) . . ?
N7 Eu1 N3 144.4(2) . . ?
N7 Eu1 N11 71.9(2) . . ?
N7 Eu1 N5 128.1(2) . . ?
O1 P1 C25 110.9(4) . . ?
O1 P1 C19 111.7(4) . . ?
O1 P1 C31 113.9(4) . . ?
C25 P1 C19 106.8(5) . . ?
C31 P1 C25 106.8(4) . . ?
C31 P1 C19 106.3(5) . . ?
O2 P2 C43 112.6(4) . . ?
O2 P2 C49 111.0(4) . . ?
O2 P2 C37 112.6(4) . . ?
C43 P2 C49 106.4(4) . . ?
C37 P2 C43 104.3(4) . . ?
C37 P2 C49 109.5(4) . . ?
P1 O1 Eu1 166.0(4) . . ?
P2 O2 Eu1 157.2(4) . . ?
N2 N1 Eu1 123.4(5) . . ?
C1 N1 Eu1 128.7(6) . . ?
C1 N1 N2 105.6(8) . . ?
N3 N4 B1 123.7(7) . . ?
C6 N4 N3 110.2(8) . . ?
C6 N4 B1 125.2(8) . . ?
N10 N9 Eu1 124.9(6) . . ?
N10 N9 C13 103.7(9) . . ?
C13 N9 Eu1 131.2(8) . . ?
N11 N12 B2 124.4(9) . . ?
C18 N12 N11 109.1(8) . . ?
C18 N12 B2 126.5(9) . . ?
N4 N3 Eu1 122.9(5) . . ?
C4 N3 Eu1 132.5(7) . . ?
C4 N3 N4 104.1(7) . . ?
N12 N11 Eu1 123.1(5) . . ?
C16 N11 Eu1 132.4(7) . . ?
C16 N11 N12 104.1(8) . . ?
N6 N5 Eu1 122.0(6) . . ?
C7 N5 Eu1 131.4(6) . . ?
C7 N5 N6 105.5(8) . . ?
N7 N8 C12 111.1(8) . . ?
N7 N8 B2 121.6(8) . . ?
C12 N8 B2 126.8(9) . . ?
N1 N2 B1 122.9(7) . . ?
C3 N2 N1 109.7(7) . . ?
C3 N2 B1 127.1(8) . . ?
N5 N6 B1 122.4(7) . . ?
C9 N6 N5 109.5(9) . . ?
C9 N6 B1 128.0(9) . . ?
N8 N7 Eu1 126.4(6) . . ?
C10 N7 Eu1 126.9(6) . . ?
C10 N7 N8 106.3(8) . . ?
N9 N10 C15 111.7(10) . . ?
N9 N10 B2 122.2(8) . . ?
C15 N10 B2 126.1(10) . . ?
N7 C10 H10 125.1 . . ?
N7 C10 C11 109.8(10) . . ?
C11 C10 H10 125.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.7(12) . . ?
C10 C11 H11 127.6 . . ?
C12 C11 C10 104.8(9) . . ?
C12 C11 H11 127.6 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(10) . . ?
C3 C2 H2 127.6 . . ?
C3 C2 C1 104.8(9) . . ?
C1 C2 H2 127.6 . . ?
C47 C48 H48 120.4 . . ?
C43 C48 H48 120.4 . . ?
C43 C48 C47 119.1(10) . . ?
C52 C51 H51 119.5 . . ?
C52 C51 C50 120.9(11) . . ?
C50 C51 H51 119.5 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C34 C33 C32 118.8(10) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(10) . . ?
C46 C45 H45 120.0 . . ?
C30 C25 P1 121.8(8) . . ?
C26 C25 P1 119.1(8) . . ?
C26 C25 C30 119.1(10) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(12) . . ?
C29 C28 H28 119.5 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(10) . . ?
C31 C32 H32 119.8 . . ?
N12 C18 H18 125.7 . . ?
C17 C18 N12 108.6(10) . . ?
C17 C18 H18 125.7 . . ?
C7 C8 H8 127.3 . . ?
C9 C8 H8 127.3 . . ?
C9 C8 C7 105.4(10) . . ?
N2 C3 C2 108.5(9) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(10) . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 120.9(13) . . ?
C26 C27 H27 119.5 . . ?
N5 C7 C8 109.7(9) . . ?
N5 C7 H7 125.2 . . ?
C8 C7 H7 125.2 . . ?
C25 C30 H30 119.5 . . ?
C25 C30 C29 121.0(11) . . ?
C29 C30 H30 119.5 . . ?
N4 C6 H6 125.9 . . ?
C5 C6 N4 108.1(9) . . ?
C5 C6 H6 125.9 . . ?
C25 C26 C27 119.8(11) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
N10 C15 H15 125.6 . . ?
C14 C15 N10 108.7(12) . . ?
C14 C15 H15 125.6 . . ?
N9 C13 H13 124.0 . . ?
N9 C13 C14 112.0(11) . . ?
C14 C13 H13 124.0 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(12) . . ?
C20 C21 H21 119.8 . . ?
N1 C1 C2 111.5(9) . . ?
N1 C1 H1 124.3 . . ?
C2 C1 H1 124.3 . . ?
C23 C22 H22 120.9 . . ?
C21 C22 C23 118.3(13) . . ?
C21 C22 H22 120.9 . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C31 C36 C35 122.0(10) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.9(11) . . ?
C19 C20 H20 119.1 . . ?
N8 C12 C11 107.9(9) . . ?
N8 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C39 C38 H38 119.4 . . ?
C39 C38 C37 121.2(11) . . ?
C37 C38 H38 119.4 . . ?
C18 C17 H17 127.4 . . ?
C16 C17 C18 105.2(10) . . ?
C16 C17 H17 127.4 . . ?
C53 C54 H54 120.4 . . ?
C49 C54 C53 119.1(10) . . ?
C49 C54 H54 120.4 . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.8(10) . . ?
C46 C47 H47 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C19 120.9(11) . . ?
C19 C24 H24 119.6 . . ?
C36 C35 H35 121.0 . . ?
C36 C35 C34 118.0(11) . . ?
C34 C35 H35 121.0 . . ?
C33 C34 C35 122.1(11) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.3(11) . . ?
C40 C39 H39 118.9 . . ?
C44 C43 P2 117.7(7) . . ?
C44 C43 C48 120.4(8) . . ?
C48 C43 P2 121.8(7) . . ?
C28 C29 C30 118.2(12) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C20 C19 P1 119.3(8) . . ?
C20 C19 C24 117.7(11) . . ?
C24 C19 P1 122.8(8) . . ?
C15 C14 C13 103.9(11) . . ?
C15 C14 H14 128.1 . . ?
C13 C14 H14 128.1 . . ?
C54 C49 P2 116.5(8) . . ?
C54 C49 C50 120.9(10) . . ?
C50 C49 P2 122.5(8) . . ?
N6 C9 C8 109.9(10) . . ?
N6 C9 H9 125.1 . . ?
C8 C9 H9 125.1 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C37 121.7(10) . . ?
C45 C46 C47 120.9(9) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C51 C52 C53 120.7(11) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
N3 C4 H4 124.4 . . ?
N3 C4 C5 111.3(10) . . ?
C5 C4 H4 124.4 . . ?
C32 C31 P1 122.9(8) . . ?
C36 C31 P1 118.4(7) . . ?
C36 C31 C32 118.6(9) . . ?
C38 C37 P2 124.0(8) . . ?
C38 C37 C42 117.2(10) . . ?
C42 C37 P2 118.8(8) . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.2(11) . . ?
C40 C41 H41 119.9 . . ?
C39 C40 H40 121.4 . . ?
C41 C40 C39 117.2(11) . . ?
C41 C40 H40 121.4 . . ?
N11 C16 C17 113.0(10) . . ?
N11 C16 H16 123.5 . . ?
C17 C16 H16 123.5 . . ?
C6 C5 C4 106.3(10) . . ?
C6 C5 H5 126.9 . . ?
C4 C5 H5 126.9 . . ?
C51 C50 H50 120.6 . . ?
C49 C50 C51 118.7(10) . . ?
C49 C50 H50 120.6 . . ?
N4 B1 N2 112.7(8) . . ?
N4 B1 N6 111.4(8) . . ?
N4 B1 H1A 108.1 . . ?
N2 B1 N6 108.4(8) . . ?
N2 B1 H1A 108.1 . . ?
N6 B1 H1A 108.1 . . ?
N12 B2 N8 112.3(9) . . ?
N12 B2 N10 109.2(9) . . ?
N12 B2 H2A 109.0 . . ?
N8 B2 N10 108.2(9) . . ?
N8 B2 H2A 109.0 . . ?
N10 B2 H2A 109.0 . . ?
O4 Eu2 O3 85.1(2) . . ?
O4 Eu2 N23 141.7(3) . . ?
O4 Eu2 N15 142.3(2) . . ?
O4 Eu2 N17 112.0(2) . . ?
O4 Eu2 N13 73.5(2) . . ?
O4 Eu2 N21 76.2(3) . . ?
O4 Eu2 N19 85.4(2) . . ?
O3 Eu2 N23 111.6(3) . . ?
O3 Eu2 N15 76.2(2) . . ?
O3 Eu2 N17 142.1(2) . . ?
O3 Eu2 N13 85.6(2) . . ?
O3 Eu2 N21 143.2(2) . . ?
O3 Eu2 N19 75.3(2) . . ?
N23 Eu2 N15 76.0(3) . . ?
N23 Eu2 N17 76.3(3) . . ?
N23 Eu2 N13 139.2(2) . . ?
N23 Eu2 N21 70.1(3) . . ?
N23 Eu2 N19 67.4(3) . . ?
N15 Eu2 N17 69.9(2) . . ?
N15 Eu2 N13 72.7(2) . . ?
N15 Eu2 N21 135.5(3) . . ?
N15 Eu2 N19 119.9(3) . . ?
N17 Eu2 N13 68.8(3) . . ?
N17 Eu2 N21 74.7(3) . . ?
N17 Eu2 N19 137.0(3) . . ?
N21 Eu2 N13 117.8(3) . . ?
N21 Eu2 N19 71.9(3) . . ?
N19 Eu2 N13 152.7(2) . . ?
O4 P4 C91 113.6(4) . . ?
O4 P4 C103 112.6(5) . . ?
O4 P4 C97 111.6(4) . . ?
C103 P4 C91 105.9(5) . . ?
C97 P4 C91 104.3(5) . . ?
C97 P4 C103 108.3(5) . . ?
O3 P3 C79 111.1(5) . . ?
O3 P3 C85 112.5(4) . . ?
O3 P3 C73 112.8(4) . . ?
C85 P3 C79 105.5(5) . . ?
C85 P3 C73 105.9(5) . . ?
C73 P3 C79 108.6(4) . . ?
P4 O4 Eu2 168.0(5) . . ?
P3 O3 Eu2 162.5(4) . . ?
N24 N23 Eu2 123.9(7) . . ?
C70 N23 Eu2 128.9(8) . . ?
C70 N23 N24 104.7(9) . . ?
N16 N15 Eu2 122.3(5) . . ?
C58 N15 Eu2 131.0(7) . . ?
C58 N15 N16 105.5(8) . . ?
N18 N17 Eu2 123.4(6) . . ?
C61 N17 Eu2 129.5(8) . . ?
C61 N17 N18 106.0(9) . . ?
N14 N13 Eu2 121.8(5) . . ?
C55 N13 Eu2 129.4(7) . . ?
C55 N13 N14 107.0(8) . . ?
N13 N14 C57 108.6(8) . . ?
N13 N14 B3 125.1(8) . . ?
C57 N14 B3 125.8(8) . . ?
N22 N21 Eu2 123.2(8) . . ?
C67 N21 Eu2 126.3(10) . . ?
C67 N21 N22 106.8(11) . . ?
N21 N22 B4 122.9(11) . . ?
C69 N22 N21 109.9(14) . . ?
C69 N22 B4 127.2(14) . . ?
N15 N16 B3 124.3(8) . . ?
C60 N16 N15 107.1(9) . . ?
C60 N16 B3 128.6(9) . . ?
N19 N20 B4 121.8(10) . . ?
C66 N20 N19 111.7(11) . . ?
C66 N20 B4 126.5(12) . . ?
N20 N19 Eu2 124.3(7) . . ?
C64 N19 Eu2 131.1(8) . . ?
C64 N19 N20 104.5(10) . . ?
N17 N18 B3 123.0(8) . . ?
C63 N18 N17 108.8(9) . . ?
C63 N18 B3 128.0(9) . . ?
N23 N24 B4 122.2(9) . . ?
C72 N24 N23 111.6(10) . . ?
C72 N24 B4 126.2(12) . . ?
C77 C76 H76 119.7 . . ?
C77 C76 C75 120.6(11) . . ?
C75 C76 H76 119.7 . . ?
N14 C57 H57 125.5 . . ?
N14 C57 C56 109.0(9) . . ?
C56 C57 H57 125.5 . . ?
C98 C99 H99 119.7 . . ?
C98 C99 C100 120.7(12) . . ?
C100 C99 H99 119.7 . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.7(10) . . ?
C78 C77 H77 120.2 . . ?
C61 C62 H62 127.8 . . ?
C63 C62 H62 127.8 . . ?
C63 C62 C61 104.3(11) . . ?
C87 C88 H88 120.3 . . ?
C87 C88 C89 119.4(10) . . ?
C89 C88 H88 120.3 . . ?
C77 C78 H78 120.2 . . ?
C73 C78 C77 119.7(10) . . ?
C73 C78 H78 120.2 . . ?
C92 C91 P4 124.8(9) . . ?
C92 C91 C96 118.2(12) . . ?
C96 C91 P4 116.9(9) . . ?
C91 C92 H92 118.5 . . ?
C91 C92 C93 123.1(13) . . ?
C93 C92 H92 118.5 . . ?
N17 C61 C62 111.3(11) . . ?
N17 C61 H61 124.4 . . ?
C62 C61 H61 124.4 . . ?
N15 C58 H58 123.3 . . ?
N15 C58 C59 113.3(11) . . ?
C59 C58 H58 123.3 . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.7(13) . . ?
N16 C60 H60 124.2 . . ?
C59 C60 N16 111.5(10) . . ?
C59 C60 H60 124.2 . . ?
C75 C74 H74 119.1 . . ?
C75 C74 C73 121.9(9) . . ?
C73 C74 H74 119.1 . . ?
C93 C94 H94 120.7 . . ?
C93 C94 C95 118.6(14) . . ?
C95 C94 H94 120.7 . . ?
C89 C90 H90 119.8 . . ?
C85 C90 H90 119.8 . . ?
C85 C90 C89 120.4(11) . . ?
C105 C104 H104 120.5 . . ?
C105 C104 C103 119.0(12) . . ?
C103 C104 H104 120.5 . . ?
N19 C64 H64 124.1 . . ?
N19 C64 C65 111.8(12) . . ?
C65 C64 H64 124.1 . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.4(12) . . ?
C106 C105 H105 119.8 . . ?
C83 C84 H84 120.0 . . ?
C79 C84 C83 120.0(12) . . ?
C79 C84 H84 120.0 . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.8(13) . . ?
C94 C93 H93 120.1 . . ?
N21 C67 H67 125.4 . . ?
N21 C67 C68 109.3(17) . . ?
C68 C67 H67 125.4 . . ?
C84 C79 P3 120.1(9) . . ?
C84 C79 C80 119.5(10) . . ?
C80 C79 P3 120.4(8) . . ?
C88 C87 H87 119.2 . . ?
C88 C87 C86 121.5(11) . . ?
C86 C87 H87 119.2 . . ?
N13 C55 H55 124.2 . . ?
N13 C55 C56 111.5(9) . . ?
C56 C55 H55 124.2 . . ?
C88 C89 C90 120.3(11) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C104 C103 P4 121.5(9) . . ?
C108 C103 P4 118.8(8) . . ?
C108 C103 C104 119.6(11) . . ?
C99 C98 H98 119.6 . . ?
C99 C98 C97 120.8(11) . . ?
C97 C98 H98 119.6 . . ?
C94 C95 H95 119.5 . . ?
C94 C95 C96 120.9(12) . . ?
C96 C95 H95 119.5 . . ?
C90 C85 P3 117.7(9) . . ?
C90 C85 C86 119.3(10) . . ?
C86 C85 P3 123.0(8) . . ?
N23 C70 H70 124.4 . . ?
N23 C70 C71 111.2(12) . . ?
C71 C70 H70 124.4 . . ?
C58 C59 H59 128.7 . . ?
C60 C59 C58 102.6(9) . . ?
C60 C59 H59 128.7 . . ?
C67 C68 H68 127.0 . . ?
C69 C68 C67 106.0(16) . . ?
C69 C68 H68 127.0 . . ?
N20 C66 H66 127.0 . . ?
C65 C66 N20 105.9(13) . . ?
C65 C66 H66 127.0 . . ?
C82 C81 H81 119.2 . . ?
C82 C81 C80 121.7(13) . . ?
C80 C81 H81 119.2 . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.6(13) . . ?
C107 C106 H106 119.7 . . ?
C57 C56 C55 103.9(9) . . ?
C57 C56 H56 128.1 . . ?
C55 C56 H56 128.1 . . ?
C83 C82 H82 119.7 . . ?
C81 C82 C83 120.6(13) . . ?
C81 C82 H82 119.7 . . ?
C100 C101 H101 120.1 . . ?
C100 C101 C102 119.8(12) . . ?
C102 C101 H101 120.1 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.9(12) . . ?
C101 C100 H100 120.1 . . ?
C106 C107 H107 120.9 . . ?
C108 C107 C106 118.2(13) . . ?
C108 C107 H107 120.9 . . ?
C91 C96 C95 119.3(12) . . ?
C91 C96 H96 120.4 . . ?
C95 C96 H96 120.4 . . ?
N24 C72 H72 125.8 . . ?
N24 C72 C71 108.5(13) . . ?
C71 C72 H72 125.8 . . ?
C103 C108 C107 122.1(11) . . ?
C103 C108 H108 118.9 . . ?
C107 C108 H108 118.9 . . ?
C76 C75 H75 120.3 . . ?
C74 C75 C76 119.4(11) . . ?
C74 C75 H75 120.3 . . ?
C79 C80 H80 120.8 . . ?
C81 C80 C79 118.4(12) . . ?
C81 C80 H80 120.8 . . ?
C70 C71 C72 104.0(11) . . ?
C70 C71 H71 128.0 . . ?
C72 C71 H71 128.0 . . ?
N22 C69 H69 126.1 . . ?
C68 C69 N22 107.8(17) . . ?
C68 C69 H69 126.1 . . ?
C87 C86 H86 120.5 . . ?
C85 C86 C87 119.1(10) . . ?
C85 C86 H86 120.5 . . ?
C78 C73 P3 122.0(8) . . ?
C74 C73 P3 119.3(7) . . ?
C74 C73 C78 118.7(9) . . ?
C101 C102 H102 119.5 . . ?
C97 C102 C101 121.0(11) . . ?
C97 C102 H102 119.5 . . ?
C98 C97 P4 118.4(8) . . ?
C102 C97 P4 123.9(8) . . ?
C102 C97 C98 117.7(10) . . ?
N18 C63 H63 125.2 . . ?
C62 C63 N18 109.5(11) . . ?
C62 C63 H63 125.2 . . ?
C64 C65 H65 127.0 . . ?
C66 C65 C64 106.0(13) . . ?
C66 C65 H65 127.0 . . ?
N14 B3 N18 110.9(8) . . ?
N14 B3 H3A 108.7 . . ?
N16 B3 N14 110.0(9) . . ?
N16 B3 N18 109.7(9) . . ?
N16 B3 H3A 108.7 . . ?
N18 B3 H3A 108.7 . . ?
N22 B4 N20 109.5(11) . . ?
N22 B4 H4A 108.6 . . ?
N20 B4 H4A 108.6 . . ?
N24 B4 N22 111.8(12) . . ?
N24 B4 N20 109.7(12) . . ?
N24 B4 H4A 108.6 . . ?

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
Eu1 N1 N2 C3 -165.1(6) . . . . ?
Eu1 N1 N2 B1 8.8(11) . . . . ?
Eu1 N1 C1 C2 163.7(7) . . . . ?
Eu1 N9 N10 C15 174.2(6) . . . . ?
Eu1 N9 N10 B2 -4.5(11) . . . . ?
Eu1 N9 C13 C14 -174.2(7) . . . . ?
Eu1 N3 C4 C5 -173.9(7) . . . . ?
Eu1 N11 C16 C17 174.0(8) . . . . ?
Eu1 N5 N6 C9 169.6(6) . . . . ?
Eu1 N5 N6 B1 -9.5(10) . . . . ?
Eu1 N5 C7 C8 -168.9(6) . . . . ?
Eu1 N7 C10 C11 174.2(6) . . . . ?
P1 C25 C30 C29 178.6(8) . . . . ?
P1 C25 C26 C27 -178.9(8) . . . . ?
P2 C49 C50 C51 -177.1(8) . . . . ?
O1 P1 C25 C30 154.1(8) . . . . ?
O1 P1 C25 C26 -27.7(9) . . . . ?
O1 P1 C19 C20 -31.9(10) . . . . ?
O1 P1 C19 C24 153.6(10) . . . . ?
O1 P1 C31 C32 123.1(8) . . . . ?
O1 P1 C31 C36 -54.2(9) . . . . ?
O2 P2 C43 C44 66.0(8) . . . . ?
O2 P2 C43 C48 -109.3(8) . . . . ?
O2 P2 C49 C54 2.8(8) . . . . ?
O2 P2 C49 C50 -179.1(8) . . . . ?
O2 P2 C37 C38 -174.2(8) . . . . ?
O2 P2 C37 C42 3.7(8) . . . . ?
N1 N2 C3 C2 0.9(11) . . . . ?
N1 N2 B1 N4 53.8(12) . . . . ?
N1 N2 B1 N6 -70.0(11) . . . . ?
N4 N3 C4 C5 -1.8(11) . . . . ?
N4 C6 C5 C4 -2.6(12) . . . . ?
N9 N10 C15 C14 0.7(12) . . . . ?
N9 N10 B2 N12 -58.0(12) . . . . ?
N9 N10 B2 N8 64.5(11) . . . . ?
N9 C13 C14 C15 0.6(12) . . . . ?
N12 N11 C16 C17 0.8(13) . . . . ?
N12 C18 C17 C16 -0.3(14) . . . . ?
N3 N4 C6 C5 1.5(12) . . . . ?
N3 N4 B1 N2 -61.6(12) . . . . ?
N3 N4 B1 N6 60.5(11) . . . . ?
N3 C4 C5 C6 2.8(13) . . . . ?
N11 N12 C18 C17 0.8(14) . . . . ?
N11 N12 B2 N8 -64.4(13) . . . . ?
N11 N12 B2 N10 55.6(13) . . . . ?
N5 N6 C9 C8 0.6(12) . . . . ?
N5 N6 B1 N4 -55.3(11) . . . . ?
N5 N6 B1 N2 69.2(11) . . . . ?
N8 N7 C10 C11 1.0(11) . . . . ?
N2 N1 C1 C2 0.8(12) . . . . ?
N6 N5 C7 C8 -0.8(10) . . . . ?
N7 N8 C12 C11 -2.0(11) . . . . ?
N7 N8 B2 N12 59.4(13) . . . . ?
N7 N8 B2 N10 -61.2(11) . . . . ?
N7 C10 C11 C12 -2.1(11) . . . . ?
N10 N9 C13 C14 -0.2(11) . . . . ?
N10 C15 C14 C13 -0.7(12) . . . . ?
C10 C11 C12 N8 2.4(11) . . . . ?
C23 C24 C19 P1 176.8(11) . . . . ?
C23 C24 C19 C20 2.2(19) . . . . ?
C44 C45 C46 C47 -1.3(17) . . . . ?
C48 C47 C46 C45 1.6(16) . . . . ?
C33 C32 C31 P1 -178.4(8) . . . . ?
C33 C32 C31 C36 -1.2(15) . . . . ?
C45 C44 C43 P2 -176.4(8) . . . . ?
C45 C44 C43 C48 -1.0(15) . . . . ?
C25 P1 O1 Eu1 115.8(18) . . . . ?
C25 P1 C19 C20 89.5(9) . . . . ?
C25 P1 C19 C24 -84.9(11) . . . . ?
C25 P1 C31 C32 0.3(10) . . . . ?
C25 P1 C31 C36 -177.0(8) . . . . ?
C25 C30 C29 C28 -0.5(18) . . . . ?
C28 C27 C26 C25 1.2(17) . . . . ?
C32 C33 C34 C35 0.2(18) . . . . ?
C18 N12 N11 Eu1 -175.0(7) . . . . ?
C18 N12 N11 C16 -1.0(12) . . . . ?
C18 N12 B2 N8 119.5(12) . . . . ?
C18 N12 B2 N10 -120.6(12) . . . . ?
C18 C17 C16 N11 -0.4(14) . . . . ?
C3 N2 B1 N4 -133.4(10) . . . . ?
C3 N2 B1 N6 102.9(11) . . . . ?
C3 C2 C1 N1 -0.2(13) . . . . ?
C53 C54 C49 P2 176.7(7) . . . . ?
C53 C54 C49 C50 -1.4(14) . . . . ?
C27 C28 C29 C30 1.0(19) . . . . ?
C7 N5 N6 C9 0.1(10) . . . . ?
C7 N5 N6 B1 -179.0(8) . . . . ?
C7 C8 C9 N6 -1.1(12) . . . . ?
C30 C25 C26 C27 -0.7(15) . . . . ?
C6 N4 N3 Eu1 173.2(6) . . . . ?
C6 N4 N3 C4 0.2(10) . . . . ?
C6 N4 B1 N2 130.4(10) . . . . ?
C6 N4 B1 N6 -107.5(10) . . . . ?
C26 C25 C30 C29 0.4(16) . . . . ?
C15 N10 B2 N12 123.5(10) . . . . ?
C15 N10 B2 N8 -114.0(11) . . . . ?
C13 N9 N10 C15 -0.2(10) . . . . ?
C13 N9 N10 B2 -178.9(8) . . . . ?
C21 C20 C19 P1 -178.2(10) . . . . ?
C21 C20 C19 C24 -3.4(18) . . . . ?
C1 N1 N2 C3 -1.0(11) . . . . ?
C1 N1 N2 B1 172.9(9) . . . . ?
C1 C2 C3 N2 -0.4(12) . . . . ?
C22 C23 C24 C19 -1(2) . . . . ?
C22 C21 C20 C19 4(2) . . . . ?
C36 C35 C34 C33 -0.8(18) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C12 N8 N7 Eu1 -172.7(6) . . . . ?
C12 N8 N7 C10 0.6(11) . . . . ?
C12 N8 B2 N12 -129.9(10) . . . . ?
C12 N8 B2 N10 109.6(11) . . . . ?
C38 C39 C40 C41 0.3(17) . . . . ?
C54 C53 C52 C51 -2.1(15) . . . . ?
C54 C49 C50 C51 0.9(15) . . . . ?
C47 C48 C43 P2 176.5(7) . . . . ?
C47 C48 C43 C44 1.3(15) . . . . ?
C24 C23 C22 C21 1(2) . . . . ?
C35 C36 C31 P1 178.0(8) . . . . ?
C35 C36 C31 C32 0.6(16) . . . . ?
C34 C33 C32 C31 0.8(17) . . . . ?
C39 C38 C37 P2 -177.6(8) . . . . ?
C39 C38 C37 C42 4.5(15) . . . . ?
C43 P2 O2 Eu1 -163.7(9) . . . . ?
C43 P2 C49 C54 -120.0(7) . . . . ?
C43 P2 C49 C50 58.1(9) . . . . ?
C43 P2 C37 C38 -51.9(9) . . . . ?
C43 P2 C37 C42 126.1(7) . . . . ?
C43 C44 C45 C46 1.0(16) . . . . ?
C43 C48 C47 C46 -1.6(15) . . . . ?
C29 C28 C27 C26 -1.3(19) . . . . ?
C19 P1 O1 Eu1 -125.2(17) . . . . ?
C19 P1 C25 C30 32.2(9) . . . . ?
C19 P1 C25 C26 -149.6(8) . . . . ?
C19 P1 C31 C32 -113.4(9) . . . . ?
C19 P1 C31 C36 69.3(9) . . . . ?
C49 P2 O2 Eu1 77.1(11) . . . . ?
C49 P2 C43 C44 -172.1(7) . . . . ?
C49 P2 C43 C48 12.5(9) . . . . ?
C49 P2 C37 C38 61.7(9) . . . . ?
C49 P2 C37 C42 -120.4(7) . . . . ?
C9 N6 B1 N4 125.7(10) . . . . ?
C9 N6 B1 N2 -109.7(11) . . . . ?
C9 C8 C7 N5 1.2(12) . . . . ?
C42 C41 C40 C39 2.0(16) . . . . ?
C52 C51 C50 C49 -0.9(16) . . . . ?
C52 C53 C54 C49 2.0(14) . . . . ?
C31 P1 O1 Eu1 -5(2) . . . . ?
C31 P1 C25 C30 -81.2(9) . . . . ?
C31 P1 C25 C26 96.9(8) . . . . ?
C31 P1 C19 C20 -156.7(9) . . . . ?
C31 P1 C19 C24 28.8(11) . . . . ?
C31 C36 C35 C34 0.4(17) . . . . ?
C37 P2 O2 Eu1 -46.0(11) . . . . ?
C37 P2 C43 C44 -56.4(8) . . . . ?
C37 P2 C43 C48 128.2(8) . . . . ?
C37 P2 C49 C54 127.8(7) . . . . ?
C37 P2 C49 C50 -54.1(9) . . . . ?
C37 C38 C39 C40 -3.7(17) . . . . ?
C37 C42 C41 C40 -1.1(15) . . . . ?
C41 C42 C37 P2 179.8(8) . . . . ?
C41 C42 C37 C38 -2.1(14) . . . . ?
C50 C51 C52 C53 1.6(17) . . . . ?
B1 N4 N3 Eu1 3.6(11) . . . . ?
B1 N4 N3 C4 -169.4(9) . . . . ?
B1 N4 C6 C5 171.0(9) . . . . ?
B1 N2 C3 C2 -172.7(9) . . . . ?
B1 N6 C9 C8 179.7(9) . . . . ?
B2 N12 N11 Eu1 8.3(13) . . . . ?
B2 N12 N11 C16 -177.7(10) . . . . ?
B2 N12 C18 C17 177.5(11) . . . . ?
B2 N8 N7 Eu1 -0.6(12) . . . . ?
B2 N8 N7 C10 172.7(9) . . . . ?
B2 N8 C12 C11 -173.5(10) . . . . ?
B2 N10 C15 C14 179.3(9) . . . . ?
Eu2 N23 N24 C72 -162.7(11) . . . . ?
Eu2 N23 N24 B4 15.5(16) . . . . ?
Eu2 N23 C70 C71 160.3(11) . . . . ?
Eu2 N15 N16 C60 -167.5(6) . . . . ?
Eu2 N15 N16 B3 9.1(12) . . . . ?
Eu2 N15 C58 C59 166.6(7) . . . . ?
Eu2 N17 N18 C63 -169.3(7) . . . . ?
Eu2 N17 N18 B3 6.4(12) . . . . ?
Eu2 N17 C61 C62 167.2(8) . . . . ?
Eu2 N13 N14 C57 166.3(6) . . . . ?
Eu2 N13 N14 B3 -5.6(12) . . . . ?
Eu2 N13 C55 C56 -164.3(7) . . . . ?
Eu2 N21 N22 C69 -162.5(9) . . . . ?
Eu2 N21 N22 B4 18.0(14) . . . . ?
Eu2 N21 C67 C68 159.0(10) . . . . ?
Eu2 N19 C64 C65 179.3(9) . . . . ?
P4 C91 C92 C93 -175.1(13) . . . . ?
P4 C91 C96 C95 178.6(12) . . . . ?
P4 C103 C108 C107 179.0(11) . . . . ?
P3 C79 C80 C81 177.8(8) . . . . ?
P3 C85 C86 C87 179.2(8) . . . . ?
O4 P4 C91 C92 -145.8(12) . . . . ?
O4 P4 C91 C96 38.5(12) . . . . ?
O4 P4 C103 C104 -156.3(9) . . . . ?
O4 P4 C103 C108 26.1(12) . . . . ?
O4 P4 C97 C98 31.2(9) . . . . ?
O4 P4 C97 C102 -149.8(8) . . . . ?
O3 P3 C79 C84 -13.0(9) . . . . ?
O3 P3 C79 C80 168.2(7) . . . . ?
O3 P3 C85 C90 -60.5(10) . . . . ?
O3 P3 C85 C86 120.3(8) . . . . ?
O3 P3 C73 C78 168.3(8) . . . . ?
O3 P3 C73 C74 -13.9(9) . . . . ?
N23 N24 C72 C71 0.7(19) . . . . ?
N23 N24 B4 N22 -68.8(16) . . . . ?
N23 N24 B4 N20 52.8(18) . . . . ?
N23 C70 C71 C72 2.3(19) . . . . ?
N15 N16 C60 C59 -1.4(11) . . . . ?
N15 N16 B3 N14 -66.6(12) . . . . ?
N15 N16 B3 N18 55.6(11) . . . . ?
N15 C58 C59 C60 0.1(12) . . . . ?
N17 N18 C63 C62 1.1(13) . . . . ?
N17 N18 B3 N14 56.7(13) . . . . ?
N17 N18 B3 N16 -65.0(11) . . . . ?
N13 N14 C57 C56 -0.7(12) . . . . ?
N13 N14 B3 N16 64.4(13) . . . . ?
N13 N14 B3 N18 -57.1(13) . . . . ?
N13 C55 C56 C57 -0.9(12) . . . . ?
N14 N13 C55 C56 0.6(12) . . . . ?
N14 C57 C56 C55 0.9(12) . . . . ?
N21 N22 C69 C68 4.4(19) . . . . ?
N21 N22 B4 N20 -73.2(14) . . . . ?
N21 N22 B4 N24 48.6(16) . . . . ?
N21 C67 C68 C69 2(2) . . . . ?
N22 N21 C67 C68 0.2(15) . . . . ?
N16 N15 C58 C59 -0.9(11) . . . . ?
N16 C60 C59 C58 0.9(12) . . . . ?
N20 N19 C64 C65 1.5(15) . . . . ?
N20 C66 C65 C64 4.3(18) . . . . ?
N19 N20 C66 C65 -3.7(17) . . . . ?
N19 N20 B4 N22 59.2(15) . . . . ?
N19 N20 B4 N24 -63.9(17) . . . . ?
N19 C64 C65 C66 -3.8(18) . . . . ?
N18 N17 C61 C62 -1.5(14) . . . . ?
N24 N23 C70 C71 -1.9(16) . . . . ?
N24 C72 C71 C70 -2(2) . . . . ?
C76 C77 C78 C73 2.1(16) . . . . ?
C57 N14 B3 N16 -106.2(11) . . . . ?
C57 N14 B3 N18 132.2(10) . . . . ?
C99 C98 C97 P4 179.7(9) . . . . ?
C99 C98 C97 C102 0.7(16) . . . . ?
C77 C76 C75 C74 -1.8(15) . . . . ?
C77 C78 C73 P3 174.6(8) . . . . ?
C77 C78 C73 C74 -3.3(14) . . . . ?
C88 C87 C86 C85 0.5(16) . . . . ?
C91 P4 O4 Eu2 93(2) . . . . ?
C91 P4 C103 C104 78.9(10) . . . . ?
C91 P4 C103 C108 -98.7(11) . . . . ?
C91 P4 C97 C98 154.3(8) . . . . ?
C91 P4 C97 C102 -26.7(10) . . . . ?
C91 C92 C93 C94 -1(3) . . . . ?
C92 C91 C96 C95 3(2) . . . . ?
C61 N17 N18 C63 0.3(12) . . . . ?
C61 N17 N18 B3 176.0(10) . . . . ?
C61 C62 C63 N18 -1.9(14) . . . . ?
C58 N15 N16 C60 1.4(10) . . . . ?
C58 N15 N16 B3 177.9(9) . . . . ?
C83 C84 C79 P3 -178.1(8) . . . . ?
C83 C84 C79 C80 0.7(15) . . . . ?
C60 N16 B3 N14 109.2(11) . . . . ?
C60 N16 B3 N18 -128.6(10) . . . . ?
C94 C95 C96 C91 -5(2) . . . . ?
C90 C85 C86 C87 0.0(15) . . . . ?
C104 C105 C106 C107 2(2) . . . . ?
C104 C103 C108 C107 1(2) . . . . ?
C105 C104 C103 P4 -175.2(10) . . . . ?
C105 C104 C103 C108 2.4(18) . . . . ?
C105 C106 C107 C108 1(2) . . . . ?
C84 C83 C82 C81 -4.0(19) . . . . ?
C84 C79 C80 C81 -1.0(15) . . . . ?
C93 C94 C95 C96 4(3) . . . . ?
C67 N21 N22 C69 -2.9(14) . . . . ?
C67 N21 N22 B4 177.6(12) . . . . ?
C67 C68 C69 N22 -4(2) . . . . ?
C79 P3 O3 Eu2 80.2(14) . . . . ?
C79 P3 C85 C90 60.8(9) . . . . ?
C79 P3 C85 C86 -118.5(9) . . . . ?
C79 P3 C73 C78 44.6(9) . . . . ?
C79 P3 C73 C74 -137.5(7) . . . . ?
C87 C88 C89 C90 -0.2(18) . . . . ?
C55 N13 N14 C57 0.1(11) . . . . ?
C55 N13 N14 B3 -171.9(9) . . . . ?
C89 C88 C87 C86 -0.4(17) . . . . ?
C89 C90 C85 P3 -179.8(9) . . . . ?
C89 C90 C85 C86 -0.5(16) . . . . ?
C103 P4 O4 Eu2 -28(2) . . . . ?
C103 P4 C91 C92 -21.7(13) . . . . ?
C103 P4 C91 C96 162.6(11) . . . . ?
C103 P4 C97 C98 -93.3(9) . . . . ?
C103 P4 C97 C102 85.7(10) . . . . ?
C103 C104 C105 C106 -4(2) . . . . ?
C98 C99 C100 C101 -2.3(18) . . . . ?
C95 C94 C93 C92 -1(3) . . . . ?
C85 P3 O3 Eu2 -161.8(13) . . . . ?
C85 P3 C79 C84 -135.2(8) . . . . ?
C85 P3 C79 C80 46.0(9) . . . . ?
C85 P3 C73 C78 -68.3(9) . . . . ?
C85 P3 C73 C74 109.6(8) . . . . ?
C85 C90 C89 C88 0.6(17) . . . . ?
C70 N23 N24 C72 0.7(16) . . . . ?
C70 N23 N24 B4 178.9(13) . . . . ?
C66 N20 N19 Eu2 -176.6(8) . . . . ?
C66 N20 N19 C64 1.4(14) . . . . ?
C66 N20 B4 N22 -120.9(14) . . . . ?
C66 N20 B4 N24 116.0(14) . . . . ?
C106 C107 C108 C103 -3(2) . . . . ?
C82 C83 C84 C79 1.8(17) . . . . ?
C82 C81 C80 C79 -1.2(18) . . . . ?
C101 C102 C97 P4 178.9(8) . . . . ?
C101 C102 C97 C98 -2.0(15) . . . . ?
C100 C99 C98 C97 1.5(18) . . . . ?
C100 C101 C102 C97 1.3(17) . . . . ?
C96 C91 C92 C93 1(2) . . . . ?
C72 N24 B4 N22 109.0(17) . . . . ?
C72 N24 B4 N20 -129.3(16) . . . . ?
C75 C76 C77 C78 0.5(16) . . . . ?
C75 C74 C73 P3 -175.9(7) . . . . ?
C75 C74 C73 C78 2.1(14) . . . . ?
C80 C81 C82 C83 4(2) . . . . ?
C69 N22 B4 N20 107.4(15) . . . . ?
C69 N22 B4 N24 -130.8(14) . . . . ?
C73 P3 O3 Eu2 -42.0(15) . . . . ?
C73 P3 C79 C84 111.6(9) . . . . ?
C73 P3 C79 C80 -67.2(9) . . . . ?
C73 P3 C85 C90 175.9(8) . . . . ?
C73 P3 C85 C86 -3.4(10) . . . . ?
C73 C74 C75 C76 0.5(15) . . . . ?
C102 C101 C100 C99 0.9(18) . . . . ?
C97 P4 O4 Eu2 -150(2) . . . . ?
C97 P4 C91 C92 92.5(13) . . . . ?
C97 P4 C91 C96 -83.3(11) . . . . ?
C97 P4 C103 C104 -32.4(10) . . . . ?
C97 P4 C103 C108 150.0(10) . . . . ?
C63 N18 B3 N14 -128.5(10) . . . . ?
C63 N18 B3 N16 109.8(11) . . . . ?
C63 C62 C61 N17 2.2(15) . . . . ?
B3 N14 C57 C56 171.3(10) . . . . ?
B3 N16 C60 C59 -177.8(10) . . . . ?
B3 N18 C63 C62 -174.3(10) . . . . ?
B4 N22 C69 C68 -176.1(14) . . . . ?
B4 N20 N19 Eu2 3.3(15) . . . . ?
B4 N20 N19 C64 -178.7(12) . . . . ?
B4 N20 C66 C65 176.4(13) . . . . ?
B4 N24 C72 C71 -177.4(14) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.500 0.665 1296 415 ' '
2 0.442 0.013 0.677 15 0 ' '
3 0.557 -0.013 0.323 14 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Eu_THF
_database_code_depnum_ccdc_archive 'CCDC 2161065'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Eu(Tp)2(THF)2]
#mo_tc8_2e_eutp2thf_thf_hex_150
_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 B2 Eu N12 O2'
_chemical_formula_sum            'C26 H36 B2 Eu N12 O2'
_chemical_formula_weight         722.25
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   10.2076(4)
_cell_length_b                   15.3147(6)
_cell_length_c                   20.1892(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.5340(10)
_cell_angle_gamma                90
_cell_volume                     3128.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3690
_reflns_number_total             3887
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+2.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C12-C11 \\sim C12A-C11A \\sim C13-C12 \\sim C12A-C13 \\sim C11A-C10 \\sim
C11-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C11A \\sim C12A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
4. Others
 Fixed Sof: H10A(0.7) H10B(0.7) H10C(0.3) H10D(0.3) C11(0.7) H11A(0.7)
 H11B(0.7) C12(0.7) H12A(0.7) H12B(0.7) H13A(0.7) H13B(0.7) H13C(0.3) H13D(0.3)
 C11A(0.3) H11C(0.3) H11D(0.3) C12A(0.3) H12C(0.3) H12D(0.3)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10(H10C,H10D), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,
 H13B), C13(H13C,H13D), C11A(H11C,H11D), C12A(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.5482(2) 0.66126(14) 0.57231(9) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.558451 0.646399 0.521963 0.027 Uiso 1 1 calc R U . . .
C1 C 0.82798(17) 0.63681(13) 0.70145(9) 0.0256(4) Uani 1 1 d . . . . .
H1A H 0.869220 0.639254 0.745308 0.031 Uiso 1 1 calc R U . . .
Eu1 Eu 0.500000 0.71642(2) 0.750000 0.01517(4) Uani 1 2 d S T P . .
N1 N 0.69972(14) 0.65202(11) 0.68318(7) 0.0229(3) Uani 1 1 d . . . . .
O1 O 0.72562(13) 0.79342(8) 0.79409(6) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.89265(18) 0.61679(13) 0.64665(10) 0.0283(4) Uani 1 1 d . . . . .
H2 H 0.981443 0.603304 0.646485 0.034 Uiso 1 1 calc R U . . .
N2 N 0.68079(14) 0.64247(10) 0.61557(7) 0.0210(3) Uani 1 1 d . . . . .
C3 C 0.79541(18) 0.62153(13) 0.59309(10) 0.0266(4) Uani 1 1 d . . . . .
H3 H 0.806618 0.611913 0.548694 0.032 Uiso 1 1 calc R U . . .
N3 N 0.51800(15) 0.80372(10) 0.63531(8) 0.0222(3) Uani 1 1 d . . . . .
C4 C 0.48044(19) 0.88507(13) 0.61849(10) 0.0273(4) Uani 1 1 d . . . . .
H4 H 0.474483 0.930013 0.648924 0.033 Uiso 1 1 calc R U . . .
N4 N 0.51383(15) 0.75881(11) 0.57660(7) 0.0217(3) Uani 1 1 d . . . . .
C5 C 0.4513(2) 0.89402(14) 0.54938(11) 0.0331(5) Uani 1 1 d . . . . .
H5 H 0.422947 0.943890 0.525377 0.040 Uiso 1 1 calc R U . . .
N5 N 0.39978(14) 0.60601(10) 0.65612(7) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.4737(2) 0.81290(15) 0.52491(10) 0.0308(4) Uani 1 1 d . . . . .
H6 H 0.463100 0.797398 0.479988 0.037 Uiso 1 1 calc R U . . .
N6 N 0.43805(14) 0.60302(10) 0.59389(7) 0.0200(3) Uani 1 1 d . . . . .
C7 C 0.30845(17) 0.54404(12) 0.65672(9) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.264901 0.531511 0.693263 0.028 Uiso 1 1 calc R U . . .
C8 C 0.28634(19) 0.50046(14) 0.59596(10) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.227771 0.454887 0.583996 0.037 Uiso 1 1 calc R U . . .
C9 C 0.37051(19) 0.53994(13) 0.55771(9) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.379540 0.525496 0.513797 0.034 Uiso 1 1 calc R U . . .
C10 C 0.80468(19) 0.78066(12) 0.85808(10) 0.0265(4) Uani 1 1 d D . . . .
H10A H 0.835017 0.720679 0.862747 0.032 Uiso 0.7 1 calc R U P A 1
H10B H 0.753444 0.793745 0.894051 0.032 Uiso 0.7 1 calc R U P A 1
H10C H 0.868642 0.734233 0.855954 0.032 Uiso 0.3 1 calc R U P B 2
H10D H 0.749703 0.766785 0.892353 0.032 Uiso 0.3 1 calc R U P B 2
C11 C 0.9202(4) 0.8419(3) 0.8601(2) 0.0399(9) Uani 0.7 1 d D U P C 1
H11A H 0.992651 0.815770 0.840470 0.048 Uiso 0.7 1 calc R U P C 1
H11B H 0.951341 0.860617 0.905314 0.048 Uiso 0.7 1 calc R U P C 1
C12 C 0.8565(4) 0.9175(3) 0.8172(2) 0.0347(10) Uani 0.7 1 d D U P C 1
H12A H 0.803095 0.954170 0.842293 0.042 Uiso 0.7 1 calc R U P C 1
H12B H 0.922539 0.953135 0.799611 0.042 Uiso 0.7 1 calc R U P C 1
C13 C 0.7724(3) 0.86850(17) 0.76236(12) 0.0492(7) Uani 1 1 d D . . . .
H13A H 0.699116 0.904309 0.742664 0.059 Uiso 0.7 1 calc R U P C 1
H13B H 0.824412 0.851352 0.727590 0.059 Uiso 0.7 1 calc R U P C 1
H13C H 0.704101 0.912907 0.757054 0.059 Uiso 0.3 1 calc R U P C 2
H13D H 0.792926 0.852759 0.718327 0.059 Uiso 0.3 1 calc R U P C 2
C11A C 0.8741(8) 0.8699(6) 0.8718(4) 0.0313(17) Uani 0.3 1 d D U P C 2
H11C H 0.819379 0.909398 0.893798 0.038 Uiso 0.3 1 calc R U P C 2
H11D H 0.958306 0.862803 0.899672 0.038 Uiso 0.3 1 calc R U P C 2
C12A C 0.8937(11) 0.9041(10) 0.8035(5) 0.049(3) Uani 0.3 1 d D U P C 2
H12C H 0.895647 0.967383 0.802497 0.059 Uiso 0.3 1 calc R U P C 2
H12D H 0.973872 0.881297 0.788895 0.059 Uiso 0.3 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 H1 1.0600 . ?
B1 N2 1.539(2) . ?
B1 N4 1.540(3) . ?
B1 N6 1.542(2) . ?
C1 H1A 0.9300 . ?
C1 N1 1.333(2) . ?
C1 C2 1.395(3) . ?
Eu1 N1 2.7695(14) . ?
Eu1 N1 2.7696(14) 2_656 ?
Eu1 O1 2.6361(13) . ?
Eu1 O1 2.6361(13) 2_656 ?
Eu1 N3 2.7008(15) . ?
Eu1 N3 2.7008(15) 2_656 ?
Eu1 N5 2.6438(14) 2_656 ?
Eu1 N5 2.6438(15) . ?
N1 N2 1.3612(19) . ?
O1 C10 1.444(2) . ?
O1 C13 1.429(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(3) . ?
N2 C3 1.348(2) . ?
C3 H3 0.9300 . ?
N3 C4 1.334(2) . ?
N3 N4 1.366(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(3) . ?
N4 C6 1.353(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(3) . ?
N5 N6 1.3644(19) . ?
N5 C7 1.331(2) . ?
C6 H6 0.9300 . ?
N6 C9 1.345(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C11 1.503(4) . ?
C10 C11A 1.547(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.538(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C12A 1.499(10) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.513(11) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?

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
N2 B1 H1 108.3 . . ?
N2 B1 N4 109.84(15) . . ?
N2 B1 N6 110.56(15) . . ?
N4 B1 H1 108.3 . . ?
N4 B1 N6 111.42(14) . . ?
N6 B1 H1 108.3 . . ?
N1 C1 H1A 124.2 . . ?
N1 C1 C2 111.63(17) . . ?
C2 C1 H1A 124.2 . . ?
N1 Eu1 N1 138.28(7) . 2_656 ?
O1 Eu1 N1 131.39(4) 2_656 . ?
O1 Eu1 N1 69.97(4) 2_656 2_656 ?
O1 Eu1 N1 69.97(4) . . ?
O1 Eu1 N1 131.38(4) . 2_656 ?
O1 Eu1 O1 126.86(6) 2_656 . ?
O1 Eu1 N3 85.03(4) 2_656 2_656 ?
O1 Eu1 N3 69.13(4) 2_656 . ?
O1 Eu1 N3 85.03(4) . . ?
O1 Eu1 N3 69.13(4) . 2_656 ?
O1 Eu1 N5 140.08(4) 2_656 2_656 ?
O1 Eu1 N5 140.08(4) . . ?
O1 Eu1 N5 78.77(4) . 2_656 ?
O1 Eu1 N5 78.77(4) 2_656 . ?
N3 Eu1 N1 67.76(5) . . ?
N3 Eu1 N1 67.76(5) 2_656 2_656 ?
N3 Eu1 N1 136.98(5) . 2_656 ?
N3 Eu1 N1 136.98(5) 2_656 . ?
N3 Eu1 N3 120.66(7) . 2_656 ?
N5 Eu1 N1 70.33(4) . . ?
N5 Eu1 N1 83.17(4) 2_656 . ?
N5 Eu1 N1 83.17(4) . 2_656 ?
N5 Eu1 N1 70.33(4) 2_656 2_656 ?
N5 Eu1 N3 150.21(5) . 2_656 ?
N5 Eu1 N3 76.43(5) 2_656 2_656 ?
N5 Eu1 N3 76.43(5) . . ?
N5 Eu1 N3 150.21(5) 2_656 . ?
N5 Eu1 N5 100.48(6) 2_656 . ?
C1 N1 Eu1 133.33(12) . . ?
C1 N1 N2 105.30(14) . . ?
N2 N1 Eu1 120.66(10) . . ?
C10 O1 Eu1 127.06(10) . . ?
C13 O1 Eu1 122.51(12) . . ?
C13 O1 C10 109.24(14) . . ?
C1 C2 H2 127.9 . . ?
C3 C2 C1 104.19(16) . . ?
C3 C2 H2 127.9 . . ?
N1 N2 B1 123.22(13) . . ?
C3 N2 B1 126.23(15) . . ?
C3 N2 N1 110.35(15) . . ?
C2 C3 H3 125.7 . . ?
N2 C3 C2 108.53(16) . . ?
N2 C3 H3 125.7 . . ?
C4 N3 Eu1 129.12(13) . . ?
C4 N3 N4 105.90(15) . . ?
N4 N3 Eu1 119.78(11) . . ?
N3 C4 H4 124.4 . . ?
N3 C4 C5 111.29(18) . . ?
C5 C4 H4 124.4 . . ?
N3 N4 B1 123.77(14) . . ?
C6 N4 B1 126.79(16) . . ?
C6 N4 N3 109.44(16) . . ?
C4 C5 H5 127.8 . . ?
C6 C5 C4 104.37(17) . . ?
C6 C5 H5 127.8 . . ?
N6 N5 Eu1 123.43(10) . . ?
C7 N5 Eu1 130.92(11) . . ?
C7 N5 N6 105.65(14) . . ?
N4 C6 C5 109.01(18) . . ?
N4 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
N5 N6 B1 123.25(14) . . ?
C9 N6 B1 127.05(15) . . ?
C9 N6 N5 109.62(14) . . ?
N5 C7 H7 124.2 . . ?
N5 C7 C8 111.56(16) . . ?
C8 C7 H7 124.2 . . ?
C7 C8 H8 127.9 . . ?
C9 C8 C7 104.16(17) . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 109.01(16) . . ?
N6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
O1 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
O1 C10 H10C 111.1 . . ?
O1 C10 H10D 111.1 . . ?
O1 C10 C11 106.5(2) . . ?
O1 C10 C11A 103.3(3) . . ?
H10A C10 H10B 108.6 . . ?
H10C C10 H10D 109.1 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C11A C10 H10C 111.1 . . ?
C11A C10 H10D 111.1 . . ?
C10 C11 H11A 111.7 . . ?
C10 C11 H11B 111.7 . . ?
C10 C11 C12 100.5(3) . . ?
H11A C11 H11B 109.4 . . ?
C12 C11 H11A 111.7 . . ?
C12 C11 H11B 111.7 . . ?
C11 C12 H12A 111.5 . . ?
C11 C12 H12B 111.5 . . ?
H12A C12 H12B 109.3 . . ?
C13 C12 C11 101.3(3) . . ?
C13 C12 H12A 111.5 . . ?
C13 C12 H12B 111.5 . . ?
O1 C13 C12 105.2(2) . . ?
O1 C13 H13A 110.7 . . ?
O1 C13 H13B 110.7 . . ?
O1 C13 H13C 109.6 . . ?
O1 C13 H13D 109.6 . . ?
O1 C13 C12A 110.2(5) . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
H13C C13 H13D 108.1 . . ?
C12A C13 H13C 109.6 . . ?
C12A C13 H13D 109.6 . . ?
C10 C11A H11C 110.8 . . ?
C10 C11A H11D 110.8 . . ?
H11C C11A H11D 108.9 . . ?
C12A C11A C10 104.8(7) . . ?
C12A C11A H11C 110.8 . . ?
C12A C11A H11D 110.8 . . ?
C13 C12A C11A 100.4(7) . . ?
C13 C12A H12C 111.7 . . ?
C13 C12A H12D 111.7 . . ?
C11A C12A H12C 111.7 . . ?
C11A C12A H12D 111.7 . . ?
H12C C12A H12D 109.5 . . ?

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
B1 N2 C3 C2 175.20(17) . . . . ?
B1 N4 C6 C5 179.13(16) . . . . ?
B1 N6 C9 C8 176.79(18) . . . . ?
C1 N1 N2 B1 -175.03(16) . . . . ?
C1 N1 N2 C3 0.2(2) . . . . ?
C1 C2 C3 N2 -0.4(2) . . . . ?
Eu1 N1 N2 B1 -3.4(2) . . . . ?
Eu1 N1 N2 C3 171.80(12) . . . . ?
Eu1 O1 C10 C11 -177.8(2) . . . . ?
Eu1 O1 C10 C11A -150.5(3) . . . . ?
Eu1 O1 C13 C12 151.7(2) . . . . ?
Eu1 O1 C13 C12A 172.8(6) . . . . ?
Eu1 N3 C4 C5 -153.62(13) . . . . ?
Eu1 N3 N4 B1 -22.5(2) . . . . ?
Eu1 N3 N4 C6 156.62(12) . . . . ?
Eu1 N5 N6 B1 2.6(2) . . . . ?
Eu1 N5 N6 C9 179.47(12) . . . . ?
Eu1 N5 C7 C8 -179.43(13) . . . . ?
N1 C1 C2 C3 0.6(2) . . . . ?
N1 N2 C3 C2 0.1(2) . . . . ?
O1 C10 C11 C12 31.6(3) . . . . ?
O1 C10 C11A C12A -32.3(7) . . . . ?
O1 C13 C12A C11A -24.3(10) . . . . ?
C2 C1 N1 Eu1 -170.52(13) . . . . ?
C2 C1 N1 N2 -0.5(2) . . . . ?
N2 B1 N4 N3 -49.1(2) . . . . ?
N2 B1 N4 C6 131.97(18) . . . . ?
N2 B1 N6 N5 61.6(2) . . . . ?
N2 B1 N6 C9 -114.71(19) . . . . ?
N3 C4 C5 C6 -0.1(2) . . . . ?
N3 N4 C6 C5 0.0(2) . . . . ?
C4 N3 N4 B1 -179.25(16) . . . . ?
C4 N3 N4 C6 -0.1(2) . . . . ?
C4 C5 C6 N4 0.1(2) . . . . ?
N4 B1 N2 N1 64.1(2) . . . . ?
N4 B1 N2 C3 -110.32(19) . . . . ?
N4 B1 N6 N5 -60.8(2) . . . . ?
N4 B1 N6 C9 122.83(19) . . . . ?
N4 N3 C4 C5 0.2(2) . . . . ?
N5 N6 C9 C8 0.0(2) . . . . ?
N5 C7 C8 C9 0.0(2) . . . . ?
N6 B1 N2 N1 -59.2(2) . . . . ?
N6 B1 N2 C3 126.31(18) . . . . ?
N6 B1 N4 N3 73.8(2) . . . . ?
N6 B1 N4 C6 -105.2(2) . . . . ?
N6 N5 C7 C8 0.1(2) . . . . ?
C7 N5 N6 B1 -176.96(16) . . . . ?
C7 N5 N6 C9 -0.1(2) . . . . ?
C7 C8 C9 N6 0.0(2) . . . . ?
C10 O1 C13 C12 -16.6(3) . . . . ?
C10 O1 C13 C12A 4.5(6) . . . . ?
C10 C11 C12 C13 -40.4(4) . . . . ?
C10 C11A C12A C13 33.7(10) . . . . ?
C11 C12 C13 O1 35.7(3) . . . . ?
C13 O1 C10 C11 -10.1(3) . . . . ?
C13 O1 C10 C11A 17.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Yb_THF
_database_code_depnum_ccdc_archive 'CCDC 2161067'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
# [Yb(Tp)2(THF)]
#mo_tc8_1_yb_thf_hex_150k_0m
_audit_creation_date             2022-01-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H28 B2 N12 O Yb'
_chemical_formula_sum            'C22 H28 B2 N12 O Yb'
_chemical_formula_weight         671.22
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8930(2)
_cell_length_b                   21.3773(6)
_cell_length_c                   14.6247(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.0660(10)
_cell_angle_gamma                90
_cell_volume                     2696.91(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0628 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.7876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5787
_reflns_number_total             6681
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+1.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.66638(2) 0.64524(2) 0.30164(2) 0.01624(4) Uani 1 1 d . . . . .
O1 O 0.3947(2) 0.62823(9) 0.20871(14) 0.0275(4) Uani 1 1 d . . . . .
N1 N 0.5670(3) 0.74761(10) 0.21175(15) 0.0236(5) Uani 1 1 d . . . . .
N2 N 0.5354(2) 0.79531(10) 0.26630(15) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.8498(2) 0.73309(10) 0.36698(15) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.7933(2) 0.79029(9) 0.38247(14) 0.0188(4) Uani 1 1 d . . . . .
N5 N 0.5432(2) 0.69398(10) 0.42057(15) 0.0217(4) Uani 1 1 d . . . . .
N6 N 0.5483(2) 0.75759(10) 0.43246(14) 0.0200(4) Uani 1 1 d . . . . .
N7 N 0.7289(2) 0.59139(10) 0.16518(14) 0.0190(4) Uani 1 1 d . . . . .
N8 N 0.7796(2) 0.53096(10) 0.17212(15) 0.0177(4) Uani 1 1 d . . . . .
N9 N 0.5909(2) 0.53356(10) 0.33018(16) 0.0225(5) Uani 1 1 d . . . . .
N10 N 0.6655(2) 0.48471(10) 0.30055(14) 0.0187(4) Uani 1 1 d . . . . .
N11 N 0.9140(2) 0.58501(10) 0.37628(15) 0.0188(4) Uani 1 1 d . . . . .
N12 N 0.9368(2) 0.52700(9) 0.34223(15) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.4772(3) 0.75825(13) 0.12517(19) 0.0280(6) Uani 1 1 d . . . . .
H1 H 0.475341 0.732577 0.071881 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3878(3) 0.81144(13) 0.1235(2) 0.0293(6) Uani 1 1 d . . . . .
H2 H 0.314985 0.828756 0.071056 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4276(3) 0.83358(13) 0.2140(2) 0.0261(6) Uani 1 1 d . . . . .
H3 H 0.386197 0.869881 0.236322 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9964(3) 0.74295(13) 0.36311(18) 0.0237(5) Uani 1 1 d . . . . .
H4 H 1.065152 0.711024 0.353303 0.028 Uiso 1 1 calc R U . . .
C5 C 1.0357(3) 0.80582(13) 0.37523(19) 0.0269(6) Uani 1 1 d . . . . .
H5 H 1.132278 0.824804 0.375302 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9037(3) 0.83425(13) 0.38706(18) 0.0234(5) Uani 1 1 d . . . . .
H6 H 0.891929 0.877722 0.396880 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4626(3) 0.67247(14) 0.4802(2) 0.0281(6) Uani 1 1 d . . . . .
H7 H 0.440452 0.629532 0.487438 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4156(3) 0.72059(16) 0.5301(2) 0.0360(7) Uani 1 1 d . . . . .
H8 H 0.357318 0.717462 0.576421 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4714(3) 0.77355(14) 0.4980(2) 0.0298(6) Uani 1 1 d . . . . .
H9 H 0.458346 0.814933 0.518449 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7087(3) 0.60696(13) 0.07487(18) 0.0236(5) Uani 1 1 d . . . . .
H10 H 0.674256 0.646845 0.049587 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7445(3) 0.55753(14) 0.02231(19) 0.0293(6) Uani 1 1 d . . . . .
H11 H 0.739804 0.556631 -0.043268 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7883(3) 0.51005(13) 0.08706(18) 0.0239(5) Uani 1 1 d . . . . .
H12 H 0.819596 0.469251 0.073679 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4683(3) 0.50843(13) 0.3541(2) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.394326 0.531649 0.377264 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4626(3) 0.44394(13) 0.3407(2) 0.0294(6) Uani 1 1 d . . . . .
H14 H 0.387425 0.415444 0.352329 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5905(3) 0.43082(13) 0.30695(18) 0.0251(6) Uani 1 1 d . . . . .
H15 H 0.620852 0.390497 0.290832 0.030 Uiso 1 1 calc R U . . .
C16 C 1.0377(3) 0.59572(12) 0.44695(17) 0.0202(5) Uani 1 1 d . . . . .
H16 H 1.053472 0.632795 0.483857 0.024 Uiso 1 1 calc R U . . .
C17 C 1.1412(3) 0.54552(12) 0.45981(18) 0.0212(5) Uani 1 1 d . . . . .
H17 H 1.237481 0.541605 0.505003 0.025 Uiso 1 1 calc R U . . .
C18 C 1.0719(3) 0.50326(12) 0.39236(17) 0.0197(5) Uani 1 1 d . . . . .
H18 H 1.112823 0.463454 0.382495 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2603(3) 0.66408(15) 0.2147(2) 0.0331(7) Uani 1 1 d . . . . .
H19A H 0.232490 0.694522 0.162244 0.040 Uiso 1 1 calc R U . . .
H19B H 0.278649 0.686918 0.275261 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1349(3) 0.61578(15) 0.2077(2) 0.0348(7) Uani 1 1 d . . . . .
H20A H 0.031559 0.633882 0.179537 0.042 Uiso 1 1 calc R U . . .
H20B H 0.135256 0.598547 0.270586 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1757(3) 0.56575(17) 0.1444(2) 0.0413(8) Uani 1 1 d . . . . .
H21A H 0.103767 0.567147 0.081073 0.050 Uiso 1 1 calc R U . . .
H21B H 0.170637 0.523649 0.171737 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3405(3) 0.58098(15) 0.1388(2) 0.0337(7) Uani 1 1 d . . . . .
H22A H 0.406961 0.543292 0.152205 0.040 Uiso 1 1 calc R U . . .
H22B H 0.341541 0.596713 0.075314 0.040 Uiso 1 1 calc R U . . .
B1 B 0.6188(3) 0.80236(13) 0.3716(2) 0.0211(6) Uani 1 1 d . . . . .
H1A H 0.604108 0.848934 0.392720 0.025 Uiso 1 1 calc R U . . .
B2 B 0.8146(3) 0.49363(13) 0.2654(2) 0.0189(5) Uani 1 1 d . . . . .
H2A H 0.857872 0.448985 0.253213 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb1 O1 2.4938(19) . ?
Yb1 N1 2.595(2) . ?
Yb1 N3 2.518(2) . ?
Yb1 N5 2.497(2) . ?
Yb1 N7 2.481(2) . ?
Yb1 N9 2.542(2) . ?
Yb1 N11 2.555(2) . ?
O1 C19 1.441(3) . ?
O1 C22 1.434(3) . ?
N1 N2 1.365(3) . ?
N1 C1 1.342(3) . ?
N2 C3 1.347(3) . ?
N2 B1 1.545(4) . ?
N3 N4 1.362(3) . ?
N3 C4 1.336(3) . ?
N4 C6 1.349(3) . ?
N4 B1 1.543(3) . ?
N5 N6 1.370(3) . ?
N5 C7 1.338(3) . ?
N6 C9 1.349(3) . ?
N6 B1 1.540(4) . ?
N7 N8 1.364(3) . ?
N7 C10 1.331(3) . ?
N8 C12 1.342(3) . ?
N8 B2 1.545(3) . ?
N9 N10 1.363(3) . ?
N9 C13 1.336(3) . ?
N10 C15 1.346(3) . ?
N10 B2 1.547(3) . ?
N11 N12 1.370(3) . ?
N11 C16 1.334(3) . ?
N12 C18 1.346(3) . ?
N12 B2 1.536(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.505(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.515(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 H1A 1.0600 . ?
B2 H2A 1.0600 . ?

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
O1 Yb1 N1 71.42(7) . . ?
O1 Yb1 N3 140.16(7) . . ?
O1 Yb1 N5 84.82(7) . . ?
O1 Yb1 N9 72.13(7) . . ?
O1 Yb1 N11 141.20(6) . . ?
N3 Yb1 N1 70.91(7) . . ?
N3 Yb1 N9 144.15(7) . . ?
N3 Yb1 N11 78.60(7) . . ?
N5 Yb1 N1 81.25(7) . . ?
N5 Yb1 N3 77.16(7) . . ?
N5 Yb1 N9 95.71(7) . . ?
N5 Yb1 N11 113.01(7) . . ?
N7 Yb1 O1 82.57(7) . . ?
N7 Yb1 N1 95.69(7) . . ?
N7 Yb1 N3 113.58(7) . . ?
N7 Yb1 N5 167.35(7) . . ?
N7 Yb1 N9 79.40(7) . . ?
N7 Yb1 N11 76.79(7) . . ?
N9 Yb1 N1 143.54(7) . . ?
N9 Yb1 N11 72.00(7) . . ?
N11 Yb1 N1 142.51(7) . . ?
C19 O1 Yb1 126.71(17) . . ?
C22 O1 Yb1 127.17(16) . . ?
C22 O1 C19 106.1(2) . . ?
N2 N1 Yb1 115.28(15) . . ?
C1 N1 Yb1 132.24(18) . . ?
C1 N1 N2 105.4(2) . . ?
N1 N2 B1 122.5(2) . . ?
C3 N2 N1 109.9(2) . . ?
C3 N2 B1 127.5(2) . . ?
N4 N3 Yb1 120.11(14) . . ?
C4 N3 Yb1 130.59(17) . . ?
C4 N3 N4 105.6(2) . . ?
N3 N4 B1 122.37(19) . . ?
C6 N4 N3 109.9(2) . . ?
C6 N4 B1 126.2(2) . . ?
N6 N5 Yb1 119.74(15) . . ?
C7 N5 Yb1 134.90(18) . . ?
C7 N5 N6 105.3(2) . . ?
N5 N6 B1 123.3(2) . . ?
C9 N6 N5 109.5(2) . . ?
C9 N6 B1 126.9(2) . . ?
N8 N7 Yb1 120.95(15) . . ?
C10 N7 Yb1 132.81(17) . . ?
C10 N7 N8 105.8(2) . . ?
N7 N8 B2 123.2(2) . . ?
C12 N8 N7 109.8(2) . . ?
C12 N8 B2 127.0(2) . . ?
N10 N9 Yb1 119.94(14) . . ?
C13 N9 Yb1 133.27(18) . . ?
C13 N9 N10 105.4(2) . . ?
N9 N10 B2 122.3(2) . . ?
C15 N10 N9 110.3(2) . . ?
C15 N10 B2 127.5(2) . . ?
N12 N11 Yb1 119.31(14) . . ?
C16 N11 Yb1 135.04(17) . . ?
C16 N11 N12 105.6(2) . . ?
N11 N12 B2 123.06(19) . . ?
C18 N12 N11 109.6(2) . . ?
C18 N12 B2 127.1(2) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.3(3) . . ?
C2 C1 H1 124.3 . . ?
C1 C2 H2 127.6 . . ?
C3 C2 C1 104.7(2) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 108.7(2) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N3 C4 H4 124.3 . . ?
N3 C4 C5 111.4(2) . . ?
C5 C4 H4 124.3 . . ?
C4 C5 H5 127.8 . . ?
C6 C5 C4 104.4(2) . . ?
C6 C5 H5 127.8 . . ?
N4 C6 C5 108.7(2) . . ?
N4 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N5 C7 H7 124.2 . . ?
N5 C7 C8 111.5(3) . . ?
C8 C7 H7 124.2 . . ?
C7 C8 H8 127.7 . . ?
C9 C8 C7 104.7(2) . . ?
C9 C8 H8 127.7 . . ?
N6 C9 C8 108.9(3) . . ?
N6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N7 C10 H10 124.3 . . ?
N7 C10 C11 111.4(2) . . ?
C11 C10 H10 124.3 . . ?
C10 C11 H11 127.9 . . ?
C12 C11 C10 104.2(2) . . ?
C12 C11 H11 127.9 . . ?
N8 C12 C11 108.7(2) . . ?
N8 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N9 C13 H13 124.3 . . ?
N9 C13 C14 111.4(2) . . ?
C14 C13 H13 124.3 . . ?
C13 C14 H14 127.8 . . ?
C15 C14 C13 104.3(2) . . ?
C15 C14 H14 127.8 . . ?
N10 C15 C14 108.5(2) . . ?
N10 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
N11 C16 H16 124.3 . . ?
N11 C16 C17 111.4(2) . . ?
C17 C16 H16 124.3 . . ?
C16 C17 H17 127.9 . . ?
C18 C17 C16 104.1(2) . . ?
C18 C17 H17 127.9 . . ?
N12 C18 C17 109.2(2) . . ?
N12 C18 H18 125.4 . . ?
C17 C18 H18 125.4 . . ?
O1 C19 H19A 110.9 . . ?
O1 C19 H19B 110.9 . . ?
O1 C19 C20 104.1(2) . . ?
H19A C19 H19B 109.0 . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C19 C20 C21 104.0(2) . . ?
H20A C20 H20B 109.0 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C20 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C20 C21 C22 105.0(2) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
O1 C22 C21 105.9(2) . . ?
O1 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
N2 B1 H1A 108.6 . . ?
N4 B1 N2 108.3(2) . . ?
N4 B1 H1A 108.6 . . ?
N6 B1 N2 110.6(2) . . ?
N6 B1 N4 112.1(2) . . ?
N6 B1 H1A 108.6 . . ?
N8 B2 N10 110.6(2) . . ?
N8 B2 H2A 108.7 . . ?
N10 B2 H2A 108.7 . . ?
N12 B2 N8 111.2(2) . . ?
N12 B2 N10 109.0(2) . . ?
N12 B2 H2A 108.7 . . ?

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
Yb1 O1 C19 C20 -140.0(2) . . . . ?
Yb1 O1 C22 C21 148.6(2) . . . . ?
Yb1 N1 N2 C3 -153.62(17) . . . . ?
Yb1 N1 N2 B1 27.8(3) . . . . ?
Yb1 N1 C1 C2 147.4(2) . . . . ?
Yb1 N3 N4 C6 -159.94(16) . . . . ?
Yb1 N3 N4 B1 6.7(3) . . . . ?
Yb1 N3 C4 C5 157.23(19) . . . . ?
Yb1 N5 N6 C9 178.35(16) . . . . ?
Yb1 N5 N6 B1 3.7(3) . . . . ?
Yb1 N5 C7 C8 -178.13(19) . . . . ?
Yb1 N7 N8 C12 172.92(16) . . . . ?
Yb1 N7 N8 B2 -5.2(3) . . . . ?
Yb1 N7 C10 C11 -172.12(18) . . . . ?
Yb1 N9 N10 C15 -168.92(16) . . . . ?
Yb1 N9 N10 B2 11.0(3) . . . . ?
Yb1 N9 C13 C14 166.46(19) . . . . ?
Yb1 N11 N12 C18 -178.82(15) . . . . ?
Yb1 N11 N12 B2 -4.7(3) . . . . ?
Yb1 N11 C16 C17 178.94(16) . . . . ?
O1 C19 C20 C21 -32.1(3) . . . . ?
N1 N2 C3 C2 -0.5(3) . . . . ?
N1 N2 B1 N4 43.8(3) . . . . ?
N1 N2 B1 N6 -79.4(3) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N2 N1 C1 C2 -0.6(3) . . . . ?
N3 N4 C6 C5 -0.5(3) . . . . ?
N3 N4 B1 N2 -66.9(3) . . . . ?
N3 N4 B1 N6 55.3(3) . . . . ?
N3 C4 C5 C6 0.1(3) . . . . ?
N4 N3 C4 C5 -0.4(3) . . . . ?
N5 N6 C9 C8 0.2(3) . . . . ?
N5 N6 B1 N2 58.5(3) . . . . ?
N5 N6 B1 N4 -62.4(3) . . . . ?
N5 C7 C8 C9 0.1(3) . . . . ?
N6 N5 C7 C8 0.1(3) . . . . ?
N7 N8 C12 C11 0.7(3) . . . . ?
N7 N8 B2 N10 63.8(3) . . . . ?
N7 N8 B2 N12 -57.4(3) . . . . ?
N7 C10 C11 C12 0.0(3) . . . . ?
N8 N7 C10 C11 0.4(3) . . . . ?
N9 N10 C15 C14 0.5(3) . . . . ?
N9 N10 B2 N8 -66.8(3) . . . . ?
N9 N10 B2 N12 55.7(3) . . . . ?
N9 C13 C14 C15 0.1(3) . . . . ?
N10 N9 C13 C14 0.2(3) . . . . ?
N11 N12 C18 C17 -0.6(3) . . . . ?
N11 N12 B2 N8 62.6(3) . . . . ?
N11 N12 B2 N10 -59.5(3) . . . . ?
N11 C16 C17 C18 -0.2(3) . . . . ?
N12 N11 C16 C17 -0.1(3) . . . . ?
C1 N1 N2 C3 0.6(3) . . . . ?
C1 N1 N2 B1 -177.9(2) . . . . ?
C1 C2 C3 N2 0.1(3) . . . . ?
C3 N2 B1 N4 -134.5(2) . . . . ?
C3 N2 B1 N6 102.3(3) . . . . ?
C4 N3 N4 C6 0.5(3) . . . . ?
C4 N3 N4 B1 167.2(2) . . . . ?
C4 C5 C6 N4 0.2(3) . . . . ?
C6 N4 B1 N2 97.5(3) . . . . ?
C6 N4 B1 N6 -140.3(2) . . . . ?
C7 N5 N6 C9 -0.2(3) . . . . ?
C7 N5 N6 B1 -174.8(2) . . . . ?
C7 C8 C9 N6 -0.2(3) . . . . ?
C9 N6 B1 N2 -115.1(3) . . . . ?
C9 N6 B1 N4 123.9(3) . . . . ?
C10 N7 N8 C12 -0.7(3) . . . . ?
C10 N7 N8 B2 -178.8(2) . . . . ?
C10 C11 C12 N8 -0.4(3) . . . . ?
C12 N8 B2 N10 -113.9(3) . . . . ?
C12 N8 B2 N12 124.9(3) . . . . ?
C13 N9 N10 C15 -0.5(3) . . . . ?
C13 N9 N10 B2 179.5(2) . . . . ?
C13 C14 C15 N10 -0.4(3) . . . . ?
C15 N10 B2 N8 113.2(3) . . . . ?
C15 N10 B2 N12 -124.3(2) . . . . ?
C16 N11 N12 C18 0.4(3) . . . . ?
C16 N11 N12 B2 174.5(2) . . . . ?
C16 C17 C18 N12 0.5(3) . . . . ?
C18 N12 B2 N8 -124.4(3) . . . . ?
C18 N12 B2 N10 113.5(3) . . . . ?
C19 O1 C22 C21 -31.3(3) . . . . ?
C19 C20 C21 C22 13.2(3) . . . . ?
C20 C21 C22 O1 10.4(3) . . . . ?
C22 O1 C19 C20 40.0(3) . . . . ?
B1 N2 C3 C2 178.0(2) . . . . ?
B1 N4 C6 C5 -166.5(2) . . . . ?
B1 N6 C9 C8 174.6(3) . . . . ?
B2 N8 C12 C11 178.7(2) . . . . ?
B2 N10 C15 C14 -179.4(2) . . . . ?
B2 N12 C18 C17 -174.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K_Al_SIP
_database_code_depnum_ccdc_archive 'CCDC 2161071'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[K(2.2.2-cryptand)][Al(NONDipp)] 
#mo_tc7_10_alk222_c6d6_150k_0m
_audit_creation_date             2022-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 K N2 O6, C28 H46 Al N2 O Si2'
_chemical_formula_sum            'C46 H82 Al K N4 O7 Si2'
_chemical_formula_weight         925.41
_chemical_melting_point          ?
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'
Al Al 0.0645 0.0514 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   19.1041(15)
_cell_length_b                   16.1012(15)
_cell_length_c                   19.415(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.588(3)
_cell_angle_gamma                90
_cell_volume                     5340.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.207
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8679.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5552
_reflns_number_total             6647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.37A (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+7.3667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_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
 C14-C12 = C14A-C12 = C13-C12 = C13A-C12
 1.51 with sigma of 0.02
 C14-C12 \\sim C14A-C12 \\sim C13-C12 \\sim C13A-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C13 \\sim C14A \\sim C13A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
Al1 \\sim Al1: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(Al1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Al1(0.5) H12(0.5) H12A(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5)
 C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C12(H12A), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17A,H17B), C20(H20A,H20B), C19(H19A,H19B), C23(H23A,
 H23B), C21(H21A,H21B), C15(H15A,H15B), C22(H22A,H22B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C5(H5)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C),
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C14A(H14D,H14E,H14F), C13A(H13D,H13E,
 H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.000000 0.57330(3) 0.750000 0.02507(14) Uani 1 2 d S T P . .
O3 O 0.98327(9) 0.50033(9) 0.87572(9) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.86321(8) 0.49167(9) 0.71963(9) 0.0322(3) Uani 1 1 d . . . . .
O4 O 1.06780(10) 0.72653(9) 0.82263(8) 0.0381(4) Uani 1 1 d . . . . .
N2 N 1.13771(10) 0.57654(11) 0.91326(10) 0.0315(4) Uani 1 1 d . . . . .
C18 C 0.92895(15) 0.43345(14) 0.84532(13) 0.0387(5) Uani 1 1 d . . . . .
H18A H 0.920494 0.407041 0.887038 0.046 Uiso 1 1 calc R U . . .
H18B H 0.949972 0.390995 0.822665 0.046 Uiso 1 1 calc R U . . .
C17 C 0.85330(14) 0.46655(16) 0.78496(13) 0.0392(5) Uani 1 1 d . . . . .
H17A H 0.812425 0.423103 0.769834 0.047 Uiso 1 1 calc R U . . .
H17B H 0.836281 0.514521 0.805625 0.047 Uiso 1 1 calc R U . . .
C20 C 1.10876(14) 0.54723(15) 0.96762(12) 0.0374(5) Uani 1 1 d . . . . .
H20A H 1.080820 0.593258 0.978521 0.045 Uiso 1 1 calc R U . . .
H20B H 1.153992 0.531698 1.016698 0.045 Uiso 1 1 calc R U . . .
C19 C 1.05438(14) 0.47363(14) 0.93779(13) 0.0377(5) Uani 1 1 d . . . . .
H19A H 1.078859 0.429845 0.919981 0.045 Uiso 1 1 calc R U . . .
H19B H 1.043870 0.450266 0.979416 0.045 Uiso 1 1 calc R U . . .
C23 C 1.0164(2) 0.79535(14) 0.79296(15) 0.0556(8) Uani 1 1 d . . . . .
H23A H 1.045256 0.847699 0.814150 0.067 Uiso 1 1 calc R U . . .
H23B H 0.973492 0.791211 0.808113 0.067 Uiso 1 1 calc R U . . .
C21 C 1.16812(14) 0.66110(15) 0.93206(13) 0.0403(5) Uani 1 1 d . . . . .
H21A H 1.204121 0.671456 0.908891 0.048 Uiso 1 1 calc R U . . .
H21B H 1.198801 0.665988 0.988636 0.048 Uiso 1 1 calc R U . . .
C15 C 1.19905(13) 0.52116(15) 0.91457(13) 0.0379(5) Uani 1 1 d . . . . .
H15A H 1.187230 0.463672 0.924156 0.045 Uiso 1 1 calc R U . . .
H15B H 1.249637 0.537344 0.957784 0.045 Uiso 1 1 calc R U . . .
C22 C 1.10564(15) 0.72643(14) 0.90440(13) 0.0412(5) Uani 1 1 d . . . . .
H22A H 1.067075 0.714792 0.924227 0.049 Uiso 1 1 calc R U . . .
H22B H 1.129188 0.781573 0.923694 0.049 Uiso 1 1 calc R U . . .
C16 C 0.79293(13) 0.52291(15) 0.65944(13) 0.0372(5) Uani 1 1 d . . . . .
H16A H 0.783649 0.580494 0.671262 0.045 Uiso 1 1 calc R U . . .
H16B H 0.747984 0.488239 0.654127 0.045 Uiso 1 1 calc R U . . .
Si1 Si 0.58620(3) 0.53905(4) 0.77254(4) 0.03505(17) Uani 1 1 d . . . . .
Al1 Al 0.5042(2) 0.71500(9) 0.7586(2) 0.0581(8) Uani 0.5 1 d . U P . .
O1 O 0.500000 0.50016(12) 0.750000 0.0344(5) Uani 1 2 d S T P . .
N1 N 0.57630(10) 0.64087(10) 0.74650(11) 0.0305(4) Uani 1 1 d . . . . .
C8 C 0.61003(13) 0.68449(13) 0.64279(13) 0.0361(5) Uani 1 1 d . . . . .
C12 C 0.53610(16) 0.64612(17) 0.58129(15) 0.0554(7) Uani 1 1 d D . . . .
H12 H 0.512977 0.607487 0.605924 0.067 Uiso 0.5 1 calc R U P A 1
H12A H 0.520903 0.601826 0.608131 0.067 Uiso 0.5 1 calc R U P B 2
C3 C 0.62852(11) 0.67887(11) 0.72176(12) 0.0267(4) Uani 1 1 d . . . . .
C6 C 0.72813(15) 0.76230(15) 0.67297(15) 0.0425(5) Uani 1 1 d . . . . .
H6 H 0.761430 0.791127 0.656579 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6409(2) 0.5219(2) 0.8795(2) 0.0855(13) Uani 1 1 d . U . . .
H2A H 0.619808 0.558676 0.905904 0.128 Uiso 1 1 calc R U . . .
H2B H 0.696510 0.534036 0.897005 0.128 Uiso 1 1 calc R U . . .
H2C H 0.634776 0.463933 0.891346 0.128 Uiso 1 1 calc R U . . .
C10 C 0.73033(19) 0.80058(16) 0.89360(16) 0.0522(7) Uani 1 1 d . . . . .
H10A H 0.769670 0.832243 0.885232 0.078 Uiso 1 1 calc R U . . .
H10B H 0.745347 0.797998 0.948882 0.078 Uiso 1 1 calc R U . . .
H10C H 0.679308 0.827929 0.866869 0.078 Uiso 1 1 calc R U . . .
C4 C 0.69985(12) 0.71465(12) 0.77544(13) 0.0312(4) Uani 1 1 d . . . . .
C7 C 0.66017(15) 0.72739(15) 0.62018(14) 0.0408(5) Uani 1 1 d . . . . .
H7 H 0.646526 0.732265 0.566905 0.049 Uiso 1 1 calc R U . . .
C9 C 0.72516(14) 0.71327(14) 0.86236(13) 0.0381(5) Uani 1 1 d . . . . .
H9 H 0.684028 0.682832 0.870813 0.046 Uiso 1 1 calc R U . . .
C11 C 0.80218(16) 0.66656(17) 0.90550(16) 0.0514(6) Uani 1 1 d . . . . .
H11A H 0.795713 0.608986 0.887297 0.077 Uiso 1 1 calc R U . . .
H11B H 0.817177 0.667224 0.960819 0.077 Uiso 1 1 calc R U . . .
H11C H 0.843096 0.693477 0.896075 0.077 Uiso 1 1 calc R U . . .
C1 C 0.6315(2) 0.47653(17) 0.7235(3) 0.0768(12) Uani 1 1 d . U . . .
H1A H 0.638895 0.419431 0.743026 0.115 Uiso 1 1 calc R U . . .
H1B H 0.682292 0.500523 0.733617 0.115 Uiso 1 1 calc R U . . .
H1C H 0.597251 0.476424 0.667961 0.115 Uiso 1 1 calc R U . . .
C5 C 0.74790(13) 0.75543(14) 0.74974(14) 0.0382(5) Uani 1 1 d . . . . .
H5 H 0.795639 0.779120 0.786385 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5592(9) 0.5963(9) 0.5259(7) 0.054(2) Uani 0.5 1 d D U P C 1
H14A H 0.513164 0.566874 0.488001 0.080 Uiso 0.5 1 calc R U P C 1
H14B H 0.600120 0.556110 0.555624 0.080 Uiso 0.5 1 calc R U P C 1
H14C H 0.578720 0.634641 0.499314 0.080 Uiso 0.5 1 calc R U P C 1
C13 C 0.4757(8) 0.7127(10) 0.5356(10) 0.068(3) Uani 0.5 1 d D U P C 1
H13A H 0.499513 0.752744 0.514384 0.102 Uiso 0.5 1 calc R U P C 1
H13B H 0.458472 0.741473 0.569813 0.102 Uiso 0.5 1 calc R U P C 1
H13C H 0.430636 0.686347 0.493489 0.102 Uiso 0.5 1 calc R U P C 1
C14A C 0.5394(11) 0.6036(13) 0.5135(8) 0.101(7) Uani 0.5 1 d D U P C 2
H14D H 0.488564 0.578207 0.481037 0.151 Uiso 0.5 1 calc R U P C 2
H14E H 0.579892 0.560439 0.532172 0.151 Uiso 0.5 1 calc R U P C 2
H14F H 0.552013 0.644472 0.483345 0.151 Uiso 0.5 1 calc R U P C 2
C13A C 0.4687(10) 0.7126(11) 0.5552(11) 0.104(7) Uani 0.5 1 d D U P C 2
H13D H 0.482087 0.760052 0.531793 0.156 Uiso 0.5 1 calc R U P C 2
H13E H 0.462368 0.731438 0.600116 0.156 Uiso 0.5 1 calc R U P C 2
H13F H 0.419636 0.687712 0.517535 0.156 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.8530(15) 2_756 ?
K1 O3 2.8529(15) . ?
K1 O2 2.7431(15) 2_756 ?
K1 O2 2.7432(15) . ?
K1 O4 2.8492(16) . ?
K1 O4 2.8492(16) 2_756 ?
K1 N2 3.0833(17) 2_756 ?
K1 N2 3.0833(17) . ?
O3 C18 1.427(3) . ?
O3 C19 1.420(3) . ?
O2 C17 1.422(3) . ?
O2 C16 1.420(3) . ?
O4 C23 1.420(3) . ?
O4 C22 1.420(3) . ?
N2 C20 1.471(3) . ?
N2 C21 1.461(3) . ?
N2 C15 1.464(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.493(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.510(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 C23 1.496(5) 2_756 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(3) 2_756 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Si1 O1 1.6281(9) . ?
Si1 N1 1.7011(18) . ?
Si1 C2 1.881(3) . ?
Si1 C1 1.844(3) . ?
Al1 Al1 0.300(8) 2_656 ?
Al1 N1 1.913(4) 2_656 ?
Al1 N1 1.916(4) . ?
N1 C3 1.424(3) . ?
C8 C12 1.514(3) . ?
C8 C3 1.414(3) . ?
C8 C7 1.401(3) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
C12 C14 1.554(8) . ?
C12 C13 1.533(8) . ?
C12 C14A 1.510(10) . ?
C12 C13A 1.574(10) . ?
C3 C4 1.416(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(4) . ?
C6 C5 1.369(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.517(3) . ?
C4 C9 1.533(3) . ?
C4 C5 1.390(3) . ?
C7 H7 0.9500 . ?
C9 H9 1.0000 . ?
C9 C11 1.526(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?

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
O3 K1 O3 131.36(6) . 2_756 ?
O3 K1 N2 59.88(5) . . ?
O3 K1 N2 121.05(5) . 2_756 ?
O3 K1 N2 121.05(5) 2_756 . ?
O3 K1 N2 59.88(5) 2_756 2_756 ?
O2 K1 O3 61.70(4) 2_756 2_756 ?
O2 K1 O3 94.56(5) . 2_756 ?
O2 K1 O3 94.56(5) 2_756 . ?
O2 K1 O3 61.70(4) . . ?
O2 K1 O2 122.74(7) 2_756 . ?
O2 K1 O4 134.40(5) 2_756 2_756 ?
O2 K1 O4 97.48(5) . 2_756 ?
O2 K1 O4 97.48(5) 2_756 . ?
O2 K1 O4 134.39(5) . . ?
O2 K1 N2 59.65(5) . 2_756 ?
O2 K1 N2 121.43(5) . . ?
O2 K1 N2 121.44(5) 2_756 2_756 ?
O2 K1 N2 59.65(5) 2_756 . ?
O4 K1 O3 125.44(5) . 2_756 ?
O4 K1 O3 97.67(4) 2_756 2_756 ?
O4 K1 O3 97.66(4) . . ?
O4 K1 O3 125.44(5) 2_756 . ?
O4 K1 O4 60.02(6) 2_756 . ?
O4 K1 N2 59.13(5) 2_756 2_756 ?
O4 K1 N2 118.94(5) . 2_756 ?
O4 K1 N2 59.13(5) . . ?
O4 K1 N2 118.93(5) 2_756 . ?
N2 K1 N2 178.06(7) . 2_756 ?
C18 O3 K1 107.22(12) . . ?
C19 O3 K1 114.81(12) . . ?
C19 O3 C18 111.40(17) . . ?
C17 O2 K1 116.02(12) . . ?
C16 O2 K1 117.78(12) . . ?
C16 O2 C17 112.35(16) . . ?
C23 O4 K1 113.36(14) . . ?
C23 O4 C22 111.59(17) . . ?
C22 O4 K1 116.34(12) . . ?
C20 N2 K1 108.08(12) . . ?
C21 N2 K1 109.48(13) . . ?
C21 N2 C20 110.78(18) . . ?
C21 N2 C15 109.74(18) . . ?
C15 N2 K1 108.40(12) . . ?
C15 N2 C20 110.32(17) . . ?
O3 C18 H18A 109.9 . . ?
O3 C18 H18B 109.9 . . ?
O3 C18 C17 108.93(18) . . ?
H18A C18 H18B 108.3 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
O2 C17 C18 109.45(18) . . ?
O2 C17 H17A 109.8 . . ?
O2 C17 H17B 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N2 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
N2 C20 C19 113.05(18) . . ?
H20A C20 H20B 107.8 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
O3 C19 C20 108.69(18) . . ?
O3 C19 H19A 110.0 . . ?
O3 C19 H19B 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
O4 C23 C23 108.7(2) . 2_756 ?
O4 C23 H23A 109.9 . . ?
O4 C23 H23B 109.9 . . ?
C23 C23 H23A 109.9 2_756 . ?
C23 C23 H23B 109.9 2_756 . ?
H23A C23 H23B 108.3 . . ?
N2 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
N2 C21 C22 113.63(19) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
N2 C15 C16 113.15(18) . 2_756 ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 108.9 2_756 . ?
C16 C15 H15B 108.9 2_756 . ?
O4 C22 C21 109.07(18) . . ?
O4 C22 H22A 109.9 . . ?
O4 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O2 C16 C15 108.34(18) . 2_756 ?
O2 C16 H16A 110.0 . . ?
O2 C16 H16B 110.0 . . ?
C15 C16 H16A 110.0 2_756 . ?
C15 C16 H16B 110.0 2_756 . ?
H16A C16 H16B 108.4 . . ?
O1 Si1 N1 109.04(9) . . ?
O1 Si1 C2 103.60(12) . . ?
O1 Si1 C1 107.62(13) . . ?
N1 Si1 C2 113.75(14) . . ?
N1 Si1 C1 112.84(11) . . ?
C1 Si1 C2 109.4(2) . . ?
Al1 Al1 N1 86.0(13) 2_656 2_656 ?
Al1 Al1 N1 85.1(13) 2_656 . ?
N1 Al1 N1 102.14(11) 2_656 . ?
Si1 O1 Si1 134.76(13) 2_656 . ?
Si1 N1 Al1 123.66(14) . . ?
Si1 N1 Al1 126.62(13) . 2_656 ?
Al1 N1 Al1 9.0(2) 2_656 . ?
C3 N1 Si1 120.84(13) . . ?
C3 N1 Al1 115.14(16) . . ?
C3 N1 Al1 112.47(15) . 2_656 ?
C3 C8 C12 121.4(2) . . ?
C7 C8 C12 118.8(2) . . ?
C7 C8 C3 119.8(2) . . ?
C8 C12 H12 109.4 . . ?
C8 C12 H12A 105.4 . . ?
C8 C12 C14 107.6(6) . . ?
C8 C12 C13 111.5(7) . . ?
C8 C12 C13A 108.4(8) . . ?
C14 C12 H12 109.4 . . ?
C13 C12 H12 109.4 . . ?
C13 C12 C14 109.5(9) . . ?
C14A C12 C8 118.9(8) . . ?
C14A C12 H12A 105.4 . . ?
C14A C12 C13A 112.1(11) . . ?
C13A C12 H12A 105.4 . . ?
C8 C3 N1 121.36(18) . . ?
C8 C3 C4 117.61(18) . . ?
C4 C3 N1 121.01(19) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C3 C4 C9 122.00(19) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C9 117.91(19) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.3 . . ?
C10 C9 C4 111.02(19) . . ?
C10 C9 H9 107.7 . . ?
C10 C9 C11 111.3(2) . . ?
C4 C9 H9 107.7 . . ?
C11 C9 C4 111.3(2) . . ?
C11 C9 H9 107.7 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O3 C18 C17 -58.30(19) . . . . ?
K1 O3 C19 C20 58.4(2) . . . . ?
K1 O2 C17 C18 -41.2(2) . . . . ?
K1 O2 C16 C15 59.6(2) . . . 2_756 ?
K1 O4 C23 C23 -50.8(3) . . . 2_756 ?
K1 O4 C22 C21 56.9(2) . . . . ?
K1 N2 C20 C19 41.7(2) . . . . ?
K1 N2 C21 C22 39.5(2) . . . . ?
K1 N2 C15 C16 36.9(2) . . . 2_756 ?
O3 C18 C17 O2 69.2(2) . . . . ?
N2 C20 C19 O3 -69.4(2) . . . . ?
N2 C21 C22 O4 -65.7(3) . . . . ?
C18 O3 C19 C20 -179.53(18) . . . . ?
C17 O2 C16 C15 -161.61(18) . . . 2_756 ?
C20 N2 C21 C22 -79.6(2) . . . . ?
C20 N2 C15 C16 155.03(19) . . . 2_756 ?
C19 O3 C18 C17 175.30(18) . . . . ?
C23 O4 C22 C21 -170.9(2) . . . . ?
C21 N2 C20 C19 161.64(19) . . . . ?
C21 N2 C15 C16 -82.6(2) . . . 2_756 ?
C15 N2 C20 C19 -76.6(2) . . . . ?
C15 N2 C21 C22 158.36(19) . . . . ?
C22 O4 C23 C23 175.6(3) . . . 2_756 ?
C16 O2 C17 C18 179.25(18) . . . . ?
Si1 N1 C3 C8 94.5(2) . . . . ?
Si1 N1 C3 C4 -87.4(2) . . . . ?
Al1 N1 C3 C8 -92.1(2) . . . . ?
Al1 N1 C3 C8 -82.7(2) 2_656 . . . ?
Al1 N1 C3 C4 86.0(2) . . . . ?
Al1 N1 C3 C4 95.3(2) 2_656 . . . ?
O1 Si1 N1 Al1 39.74(19) . . . . ?
O1 Si1 N1 Al1 29.4(2) . . . 2_656 ?
O1 Si1 N1 C3 -147.45(15) . . . . ?
N1 Si1 O1 Si1 -16.11(7) . . . 2_656 ?
N1 C3 C4 C9 1.0(3) . . . . ?
N1 C3 C4 C5 -176.45(19) . . . . ?
C8 C3 C4 C9 179.10(19) . . . . ?
C8 C3 C4 C5 1.7(3) . . . . ?
C12 C8 C3 N1 -3.5(3) . . . . ?
C12 C8 C3 C4 178.4(2) . . . . ?
C12 C8 C7 C6 -179.1(2) . . . . ?
C3 C8 C12 C14 -132.4(7) . . . . ?
C3 C8 C12 C13 107.6(8) . . . . ?
C3 C8 C12 C14A -140.5(10) . . . . ?
C3 C8 C12 C13A 89.9(8) . . . . ?
C3 C8 C7 C6 1.8(3) . . . . ?
C3 C4 C9 C10 -116.3(2) . . . . ?
C3 C4 C9 C11 119.2(2) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 Si1 O1 Si1 105.35(15) . . . 2_656 ?
C2 Si1 N1 Al1 -75.3(2) . . . . ?
C2 Si1 N1 Al1 -85.7(2) . . . 2_656 ?
C2 Si1 N1 C3 97.5(2) . . . . ?
C7 C8 C12 C14 48.6(7) . . . . ?
C7 C8 C12 C13 -71.5(8) . . . . ?
C7 C8 C12 C14A 40.5(10) . . . . ?
C7 C8 C12 C13A -89.1(8) . . . . ?
C7 C8 C3 N1 175.52(19) . . . . ?
C7 C8 C3 C4 -2.6(3) . . . . ?
C7 C6 C5 C4 -0.9(4) . . . . ?
C9 C4 C5 C6 -177.5(2) . . . . ?
C1 Si1 O1 Si1 -138.83(13) . . . 2_656 ?
C1 Si1 N1 Al1 159.3(2) . . . . ?
C1 Si1 N1 Al1 148.9(2) . . . 2_656 ?
C1 Si1 N1 C3 -27.9(2) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C5 C4 C9 C10 61.2(3) . . . . ?
C5 C4 C9 C11 -63.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
###END OF CIF K_Al_SIP

###END OF COMBINED CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_Y
_database_code_depnum_ccdc_archive 'CCDC 2161070'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
#[Y(Tp)2(mu-OTf)2K(18-crown-6)]
#mo_tc7_4_yalhex_150k_0m
_audit_creation_date             2022-01-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_RINTA01_2_Y                 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE:  The data were collected from a relatively small crystal and contains
several molecules of disordered solvent molecules and is weak overall. For low
resolution data the Rint is <5%.
;
_vrf_PLAT020_2_Y                 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.236 Report
RESPONSE: The data were collected from a relatively small crystal and contains
several molecules of disordered solvent molecules and is weak overall. For low
resolution data the Rint is <5%.
;
_vrf_PLAT213_mo_tc7_4_yalhex_150k_0m 
;
PROBLEM: Atom B3              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Similarity and rigid bond restraints applied but still large
max/min ratio.  
;

# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 B2 F6 K N12 O12 S2 Y, 1.5(C7 H8)'
_chemical_formula_sum            'C42.50 H56 B2 F6 K N12 O12 S2 Y'
_chemical_formula_weight         1254.74
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.124(3)
_cell_length_b                   18.094(3)
_cell_length_c                   19.856(3)
_cell_angle_alpha                89.056(7)
_cell_angle_beta                 69.647(6)
_cell_angle_gamma                76.348(6)
_cell_volume                     5590.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8630.
The λ/2 correction factor is Not present.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2363
_diffrn_reflns_av_unetI/netI     0.2483
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100588
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.587
_diffrn_reflns_theta_min         1.161
_diffrn_ambient_temperature      150
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9848
_reflns_number_total             22692
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1391
_refine_ls_number_reflns         22692
_refine_ls_number_restraints     1632
_refine_ls_R_factor_all          0.2332
_refine_ls_R_factor_gt           0.1035
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1278P)²+21.1086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.3159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C66 = C68-C67 = C69-C68 = C70-C69 = C70-C65 = C66-C65
 1.39 with sigma of 0.02
 C81-C80 = C82-C81 = C84-C82 = C84-C83 = C85-C83 = C85-C80
 1.39 with sigma of 0.02
 C80-C79
 1.51 with sigma of 0.02
 C71-C66
 1.51 with sigma of 0.02
 C87-C86 = C88-C87 = C88-C82 = C89-C82
 1.39 with sigma of 0.02
 C90-C80
 1.51 with sigma of 0.02
 C95-C68 = C91-C68 = C95-C94 = C94-C93 = C93-C92 = C92-C91
 1.39 with sigma of 0.02
 C96-C95
 1.51 with sigma of 0.02
 C65-C68 \\sim C67-C70 \\sim C66-C69
 with sigma of 0.02
 C87-C89 \\sim C88-C80 \\sim C86-C82
 with sigma of 0.02
 C68-C93 \\sim C92-C95 \\sim C94-C91
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H82A)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C89)=
 Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=1-FVAR(1)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81)=Sof(H82)=Sof(C83)=
 Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=FVAR(1)
 Sof(H68)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=
 Sof(H94)=Sof(C95)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=1-FVAR(2)
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(H68A)=Sof(C69)=Sof(H69)=
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4A)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C53(H53A,H53B), C54(H54A,H54B),
  C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B)
6.c Me refined with riding coordinates:
 C71(H71A,H71B,H71C), C96(H96A,H96B,H96C), C79(H79A,H79B,H79C), C90(H90A,H90B,
 H90C)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C65(H65), C67(H67), C68(H68A),
 C68(H68), C69(H69), C70(H70), C91(H91), C92(H92), C93(H93), C94(H94), C73(H73),
  C74(H74), C75(H75), C76(H76), C77(H77), C81(H81), C82(H82), C82(H82A),
 C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89)
6.e Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.1486(8) 0.8560(7) 0.3671(7) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.114812 0.892266 0.338603 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3462(7) 0.8814(5) 0.3772(5) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.396050 0.866448 0.389860 0.036 Uiso 1 1 calc R U . . .
F1 F 0.6105(4) 0.6399(4) 0.4612(4) 0.062(2) Uani 1 1 d . . . . .
K1 K 0.42471(17) 0.84942(14) 0.67346(14) 0.0442(7) Uani 1 1 d . . . . .
N1 N 0.2847(5) 0.8451(4) 0.3936(4) 0.0264(18) Uani 1 1 d . . . . .
O1 O 0.4024(4) 0.7386(4) 0.4486(4) 0.0300(15) Uani 1 1 d . . . . .
S1 S 0.47385(17) 0.74296(14) 0.46875(14) 0.0296(6) Uani 1 1 d . . . . .
Y1 Y 0.26204(6) 0.73326(5) 0.46616(5) 0.0248(3) Uani 1 1 d . . . . .
B2 B 0.2781(9) 0.5369(7) 0.5071(7) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.283626 0.479029 0.519315 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3291(7) 0.9441(6) 0.3391(6) 0.034(2) Uani 1 1 d . . . . .
H2A H 0.361570 0.980990 0.323010 0.041 Uiso 1 1 calc R U . . .
F2 F 0.5018(5) 0.5954(4) 0.4758(4) 0.0587(19) Uani 1 1 d . . . . .
N2 N 0.2294(5) 0.8816(5) 0.3623(4) 0.0300(18) Uani 1 1 d . . . . .
O2 O 0.4555(5) 0.7524(4) 0.5445(4) 0.0373(17) Uani 1 1 d . . . . .
S2 S 0.26640(19) 0.88752(15) 0.58353(16) 0.0379(7) Uani 1 1 d . . . . .
C3 C 0.2557(7) 0.9407(6) 0.3302(6) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.227046 0.975241 0.304820 0.040 Uiso 1 1 calc R U . . .
F3 F 0.5682(4) 0.6319(4) 0.3728(4) 0.0507(17) Uani 1 1 d . . . . .
N3 N 0.2248(5) 0.7160(4) 0.3581(4) 0.0275(18) Uani 1 1 d . . . . .
O3 O 0.5262(4) 0.7878(4) 0.4244(4) 0.0370(18) Uani 1 1 d . . . . .
C4 C 0.2283(7) 0.6542(6) 0.3227(5) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.258241 0.604729 0.328698 0.037 Uiso 1 1 calc R U . . .
F4 F 0.1627(5) 0.9752(4) 0.5292(4) 0.0615(19) Uani 1 1 d . . . . .
N4 N 0.1751(5) 0.7730(5) 0.3342(5) 0.0307(19) Uani 1 1 d . . . . .
O4 O 0.2442(4) 0.8241(4) 0.5567(3) 0.0276(15) Uani 1 1 d . . . . .
C5 C 0.1843(7) 0.6684(6) 0.2760(6) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.178528 0.632694 0.244507 0.045 Uiso 1 1 calc R U . . .
F5 F 0.1040(5) 0.9541(4) 0.6403(4) 0.074(2) Uani 1 1 d . . . . .
N5 N 0.1186(6) 0.8150(5) 0.4957(5) 0.0347(19) Uani 1 1 d . . . . .
O5 O 0.2676(5) 0.8800(4) 0.6540(4) 0.0458(19) Uani 1 1 d . . . . .
C6 C 0.1509(7) 0.7447(6) 0.2849(6) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.116247 0.773302 0.260479 0.039 Uiso 1 1 calc R U . . .
F6 F 0.1868(5) 1.0306(4) 0.6126(5) 0.077(2) Uani 1 1 d . . . . .
N6 N 0.0902(5) 0.8588(5) 0.4470(5) 0.0329(19) Uani 1 1 d . . . . .
O6 O 0.3361(5) 0.9123(4) 0.5342(4) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.0556(7) 0.8339(6) 0.5571(6) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.057219 0.812179 0.600632 0.045 Uiso 1 1 calc R U . . .
N7 N 0.2796(5) 0.6586(4) 0.5674(4) 0.0295(18) Uani 1 1 d . . . . .
O7 O 0.5019(5) 0.9568(4) 0.5930(4) 0.0467(19) Uani 1 1 d . . . . .
C8 C -0.0129(7) 0.8879(6) 0.5531(6) 0.043(3) Uani 1 1 d . . . . .
H8 H -0.065551 0.910104 0.590716 0.051 Uiso 1 1 calc R U . . .
N8 N 0.2879(5) 0.5817(5) 0.5665(4) 0.0314(19) Uani 1 1 d . . . . .
O8 O 0.6060(5) 0.8155(4) 0.6025(4) 0.0477(19) Uani 1 1 d . . . . .
C9 C 0.0122(7) 0.9026(6) 0.4821(6) 0.039(2) Uani 1 1 d . . . . .
H9 H -0.021003 0.938470 0.461045 0.046 Uiso 1 1 calc R U . . .
N9 N 0.3536(5) 0.6108(4) 0.4057(4) 0.0258(17) Uani 1 1 d . . . . .
O9 O 0.5373(6) 0.7122(4) 0.6950(5) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.2926(7) 0.6773(6) 0.6256(6) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.291481 0.727605 0.639489 0.043 Uiso 1 1 calc R U . . .
N10 N 0.3498(5) 0.5417(4) 0.4345(4) 0.0305(19) Uani 1 1 d . . . . .
O10 O 0.3916(6) 0.7766(5) 0.8094(5) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.3080(8) 0.6147(6) 0.6638(6) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.318239 0.613093 0.707902 0.052 Uiso 1 1 calc R U . . .
N11 N 0.1625(6) 0.6450(4) 0.4920(4) 0.0266(17) Uani 1 1 d . . . . .
O11 O 0.2848(6) 0.9174(5) 0.8088(4) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.3052(8) 0.5559(6) 0.6237(6) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.314370 0.504072 0.635015 0.052 Uiso 1 1 calc R U . . .
N12 N 0.1906(6) 0.5694(5) 0.4997(4) 0.0324(19) Uani 1 1 d . . . . .
O12 O 0.3570(6) 1.0207(5) 0.7160(5) 0.056(2) Uani 1 1 d . . . . .
C13 C 0.4196(6) 0.5957(6) 0.3440(5) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.438295 0.633157 0.312476 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4580(7) 0.5181(6) 0.3315(6) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.505524 0.492599 0.290894 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4122(7) 0.4867(6) 0.3906(6) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.423049 0.434054 0.399012 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0894(7) 0.6516(6) 0.4827(5) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.054471 0.698481 0.476389 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0688(7) 0.5810(6) 0.4831(6) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.019574 0.570499 0.477254 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1350(7) 0.5316(6) 0.4937(6) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.141196 0.478134 0.496427 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5417(8) 0.6472(6) 0.4438(7) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.1766(8) 0.9652(7) 0.5910(8) 0.050(3) Uani 1 1 d . . . . .
C21 C 0.3745(9) 1.0529(7) 0.6481(7) 0.052(3) Uani 1 1 d . . . . .
H21A H 0.349195 1.108641 0.654910 0.062 Uiso 1 1 calc R U . . .
H21B H 0.348816 1.030242 0.618429 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4671(9) 1.0372(7) 0.6121(7) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.480867 1.065693 0.568240 0.063 Uiso 1 1 calc R U . . .
H22B H 0.493180 1.054324 0.644524 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5910(8) 0.9384(7) 0.5575(7) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.619454 0.952617 0.589280 0.065 Uiso 1 1 calc R U . . .
H23B H 0.606097 0.966552 0.513508 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6201(8) 0.8555(7) 0.5382(7) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.587824 0.840802 0.509949 0.060 Uiso 1 1 calc R U . . .
H24B H 0.681925 0.841762 0.508259 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6419(9) 0.7358(7) 0.5883(7) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.704149 0.725321 0.559983 0.066 Uiso 1 1 calc R U . . .
H25B H 0.613802 0.713783 0.560349 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6274(9) 0.7011(7) 0.6595(8) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.655958 0.646000 0.652106 0.067 Uiso 1 1 calc R U . . .
H26B H 0.651462 0.725993 0.689023 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5199(9) 0.6815(7) 0.7627(7) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.545124 0.705139 0.792075 0.072 Uiso 1 1 calc R U . . .
H27B H 0.545505 0.625826 0.756713 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4275(10) 0.6968(8) 0.7984(8) 0.067(4) Uani 1 1 d . . . . .
H28A H 0.402381 0.673790 0.768499 0.080 Uiso 1 1 calc R U . . .
H28B H 0.413786 0.673611 0.845337 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3044(10) 0.7951(9) 0.8535(8) 0.075(4) Uani 1 1 d . . . . .
H29A H 0.296262 0.767384 0.897880 0.090 Uiso 1 1 calc R U . . .
H29B H 0.269672 0.780150 0.827804 0.090 Uiso 1 1 calc R U . . .
C30 C 0.2763(10) 0.8785(9) 0.8723(7) 0.073(4) Uani 1 1 d . . . . .
H30A H 0.215700 0.892373 0.905373 0.088 Uiso 1 1 calc R U . . .
H30B H 0.311992 0.893525 0.897101 0.088 Uiso 1 1 calc R U . . .
C31 C 0.2542(9) 0.9979(8) 0.8242(8) 0.065(3) Uani 1 1 d . . . . .
H31A H 0.286033 1.016186 0.850984 0.078 Uiso 1 1 calc R U . . .
H31B H 0.192433 1.010994 0.854391 0.078 Uiso 1 1 calc R U . . .
C32 C 0.2674(9) 1.0347(7) 0.7551(8) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.239204 1.013593 0.726685 0.075 Uiso 1 1 calc R U . . .
H32B H 0.241710 1.090322 0.764481 0.075 Uiso 1 1 calc R U . . .
K2 K 0.63567(16) 0.61528(13) 1.12105(13) 0.0377(6) Uani 1 1 d . . . . .
Y2 Y 0.75104(6) 0.77046(5) 0.83457(5) 0.0259(3) Uani 1 1 d . . . . .
B3 B 0.6854(8) 0.9713(6) 0.8907(6) 0.029(2) Uani 1 1 d . . . . .
H3A H 0.666384 1.030342 0.906724 0.034 Uiso 1 1 calc R U . . .
S3 S 0.55350(17) 0.72679(14) 0.96276(14) 0.0296(6) Uani 1 1 d . . . . .
B4 B 0.8804(8) 0.6583(7) 0.6668(7) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.918957 0.625174 0.617956 0.044 Uiso 1 1 calc R U . . .
S4 S 0.79284(19) 0.62030(15) 0.95653(15) 0.0360(7) Uani 1 1 d . . . . .
F7 F 0.4074(4) 0.8146(3) 1.0433(3) 0.0502(17) Uani 1 1 d . . . . .
F8 F 0.4431(4) 0.8345(4) 0.9314(4) 0.0522(18) Uani 1 1 d . . . . .
F9 F 0.5053(4) 0.8745(3) 0.9955(4) 0.0480(17) Uani 1 1 d . . . . .
F10 F 0.9102(5) 0.4986(4) 0.9521(5) 0.091(3) Uani 1 1 d . . . . .
F11 F 0.9579(5) 0.5977(5) 0.9204(5) 0.096(3) Uani 1 1 d . . . . .
F12 F 0.9188(6) 0.5414(5) 0.8487(5) 0.096(3) Uani 1 1 d . . . . .
N13 N 0.7098(5) 0.8470(4) 0.9500(4) 0.0297(19) Uani 1 1 d . . . . .
O13 O 0.6193(4) 0.7422(4) 0.9003(3) 0.0298(15) Uani 1 1 d . . . . .
N14 N 0.6810(5) 0.9256(4) 0.9562(4) 0.0309(19) Uani 1 1 d . . . . .
O14 O 0.5763(4) 0.7159(4) 1.0254(4) 0.0346(17) Uani 1 1 d . . . . .
N15 N 0.8195(5) 0.8803(5) 0.8076(4) 0.0316(19) Uani 1 1 d . . . . .
O15 O 0.5096(5) 0.6756(4) 0.9477(4) 0.045(2) Uani 1 1 d . . . . .
N16 N 0.7770(5) 0.9515(5) 0.8366(4) 0.0294(18) Uani 1 1 d . . . . .
O16 O 0.7935(4) 0.6830(4) 0.9107(4) 0.0340(17) Uani 1 1 d . . . . .
N17 N 0.6362(5) 0.8802(5) 0.8301(4) 0.0291(18) Uani 1 1 d . . . . .
O17 O 0.7400(5) 0.5728(4) 0.9533(4) 0.051(2) Uani 1 1 d . . . . .
N18 N 0.6255(5) 0.9521(4) 0.8538(4) 0.0294(17) Uani 1 1 d . . . . .
O18 O 0.7860(5) 0.6424(4) 1.0279(4) 0.047(2) Uani 1 1 d . . . . .
N19 N 0.9047(5) 0.7093(5) 0.7735(4) 0.0318(18) Uani 1 1 d . . . . .
O19 O 0.4967(5) 0.5662(4) 1.1128(4) 0.0456(19) Uani 1 1 d . . . . .
N20 N 0.9376(6) 0.6730(5) 0.7066(4) 0.0357(19) Uani 1 1 d . . . . .
O20 O 0.4627(4) 0.6994(4) 1.1977(4) 0.0353(16) Uani 1 1 d . . . . .
N21 N 0.7532(5) 0.6489(4) 0.7774(4) 0.0302(19) Uani 1 1 d . . . . .
O21 O 0.6059(5) 0.7520(4) 1.2002(4) 0.0420(18) Uani 1 1 d . . . . .
N22 N 0.8141(6) 0.6171(5) 0.7123(4) 0.033(2) Uani 1 1 d . . . . .
O22 O 0.7489(5) 0.6400(5) 1.1999(4) 0.053(2) Uani 1 1 d . . . . .
N23 N 0.7791(5) 0.7895(5) 0.7033(4) 0.0284(18) Uani 1 1 d . . . . .
O23 O 0.7782(5) 0.4989(5) 1.1292(5) 0.055(2) Uani 1 1 d . . . . .
N24 N 0.8332(5) 0.7362(5) 0.6501(4) 0.0322(19) Uani 1 1 d . . . . .
O24 O 0.6468(5) 0.4533(4) 1.1006(4) 0.0494(19) Uani 1 1 d . . . . .
C33 C 0.6951(6) 0.8247(6) 1.0166(5) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.709299 0.773487 1.028747 0.036 Uiso 1 1 calc R U . . .
C34 C 0.6553(7) 0.8891(6) 1.0663(6) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.636491 0.889807 1.117374 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6496(7) 0.9494(6) 1.0258(5) 0.037(3) Uani 1 1 d . . . . .
H35 H 0.626547 1.001173 1.044109 0.044 Uiso 1 1 calc R U . . .
C36 C 0.8953(7) 0.8857(6) 0.7595(5) 0.036(2) Uani 1 1 d . . . . .
H36 H 0.938305 0.844090 0.730314 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9020(8) 0.9601(7) 0.7585(6) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.948747 0.979498 0.729439 0.055 Uiso 1 1 calc R U . . .
C38 C 0.8274(7) 0.9995(6) 0.8079(6) 0.037(2) Uani 1 1 d . . . . .
H38 H 0.812791 1.052657 0.820506 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5759(7) 0.8822(6) 0.8017(6) 0.033(2) Uani 1 1 d . . . . .
H39 H 0.568736 0.839265 0.779630 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5248(7) 0.9562(6) 0.8088(6) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.476367 0.973367 0.794559 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5595(7) 0.9976(6) 0.8404(6) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.540249 1.051165 0.851519 0.041 Uiso 1 1 calc R U . . .
C42 C 0.9708(7) 0.7112(6) 0.7932(6) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.966549 0.733574 0.837677 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0479(8) 0.6753(7) 0.7384(7) 0.049(3) Uani 1 1 d . . . . .
H43 H 1.104601 0.668371 0.738464 0.058 Uiso 1 1 calc R U . . .
C44 C 1.0241(7) 0.6525(7) 0.6853(7) 0.046(3) Uani 1 1 d . . . . .
H44 H 1.062111 0.626463 0.640540 0.055 Uiso 1 1 calc R U . . .
C45 C 0.7069(7) 0.5990(6) 0.8028(6) 0.035(2) Uani 1 1 d . . . . .
H45 H 0.660022 0.605996 0.847217 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7369(8) 0.5344(6) 0.7549(6) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.715495 0.489987 0.760168 0.055 Uiso 1 1 calc R U . . .
C47 C 0.8033(7) 0.5488(6) 0.6991(6) 0.041(3) Uani 1 1 d . . . . .
H47 H 0.836767 0.515526 0.657271 0.049 Uiso 1 1 calc R U . . .
C48 C 0.7581(7) 0.8513(6) 0.6707(6) 0.033(2) Uani 1 1 d . . . . .
H48 H 0.720863 0.898179 0.694983 0.040 Uiso 1 1 calc R U . . .
C49 C 0.7972(8) 0.8391(7) 0.5968(6) 0.042(3) Uani 1 1 d . . . . .
H49 H 0.792373 0.874498 0.561720 0.051 Uiso 1 1 calc R U . . .
C50 C 0.8441(7) 0.7654(7) 0.5852(6) 0.037(2) Uani 1 1 d . . . . .
H50 H 0.878445 0.739209 0.539575 0.045 Uiso 1 1 calc R U . . .
C51 C 0.4722(7) 0.8189(6) 0.9858(6) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.9008(9) 0.5618(8) 0.9181(8) 0.067(3) Uani 1 1 d . . . . .
C53 C 0.5995(8) 0.4517(7) 1.0549(7) 0.053(3) Uani 1 1 d . . . . .
H53A H 0.607773 0.398497 1.037381 0.063 Uiso 1 1 calc R U . . .
H53B H 0.619475 0.481413 1.012759 0.063 Uiso 1 1 calc R U . . .
C54 C 0.5071(8) 0.4854(6) 1.0971(7) 0.050(3) Uani 1 1 d . . . . .
H54A H 0.471212 0.478628 1.068978 0.060 Uiso 1 1 calc R U . . .
H54B H 0.488951 0.459901 1.142486 0.060 Uiso 1 1 calc R U . . .
C55 C 0.4113(8) 0.6025(7) 1.1584(6) 0.043(3) Uani 1 1 d . . . . .
H55A H 0.398176 0.581872 1.206456 0.052 Uiso 1 1 calc R U . . .
H55B H 0.369376 0.593557 1.137342 0.052 Uiso 1 1 calc R U . . .
C56 C 0.4060(8) 0.6868(6) 1.1647(6) 0.044(3) Uani 1 1 d . . . . .
H56A H 0.421116 0.706526 1.116196 0.053 Uiso 1 1 calc R U . . .
H56B H 0.346536 0.714492 1.193656 0.053 Uiso 1 1 calc R U . . .
C57 C 0.4623(8) 0.7780(6) 1.2019(6) 0.045(3) Uani 1 1 d . . . . .
H57A H 0.403047 0.808472 1.227722 0.054 Uiso 1 1 calc R U . . .
H57B H 0.482358 0.795653 1.152759 0.054 Uiso 1 1 calc R U . . .
C58 C 0.5189(7) 0.7897(6) 1.2402(6) 0.041(2) Uani 1 1 d . . . . .
H58A H 0.513900 0.844959 1.246966 0.049 Uiso 1 1 calc R U . . .
H58B H 0.500929 0.769436 1.288314 0.049 Uiso 1 1 calc R U . . .
C59 C 0.6605(8) 0.7645(7) 1.2347(6) 0.047(3) Uani 1 1 d . . . . .
H59A H 0.641100 0.748877 1.284711 0.057 Uiso 1 1 calc R U . . .
H59B H 0.659586 0.819302 1.236564 0.057 Uiso 1 1 calc R U . . .
C60 C 0.7486(8) 0.7190(7) 1.1941(6) 0.051(3) Uani 1 1 d . . . . .
H60A H 0.765838 0.730898 1.142903 0.061 Uiso 1 1 calc R U . . .
H60B H 0.789728 0.731387 1.214252 0.061 Uiso 1 1 calc R U . . .
C61 C 0.8337(8) 0.5909(8) 1.1686(7) 0.060(3) Uani 1 1 d . . . . .
H61A H 0.870111 0.598567 1.195872 0.072 Uiso 1 1 calc R U . . .
H61B H 0.860738 0.602201 1.118040 0.072 Uiso 1 1 calc R U . . .
C62 C 0.8246(9) 0.5110(8) 1.1718(7) 0.059(3) Uani 1 1 d . . . . .
H62A H 0.882262 0.475254 1.154474 0.071 Uiso 1 1 calc R U . . .
H62B H 0.794529 0.501106 1.222297 0.071 Uiso 1 1 calc R U . . .
C63 C 0.7820(9) 0.4213(7) 1.1178(8) 0.064(3) Uani 1 1 d . . . . .
H63A H 0.754894 0.400290 1.164034 0.077 Uiso 1 1 calc R U . . .
H63B H 0.842508 0.391868 1.096191 0.077 Uiso 1 1 calc R U . . .
C64 C 0.7340(8) 0.4161(7) 1.0670(7) 0.057(3) Uani 1 1 d . . . . .
H64A H 0.759139 0.440144 1.022005 0.068 Uiso 1 1 calc R U . . .
H64B H 0.739593 0.361897 1.054372 0.068 Uiso 1 1 calc R U . . .
C65 C 1.0692(12) 0.7889(11) 0.9126(11) 0.075(7) Uiso 0.680(12) 1 d D . P A 1
H65 H 1.128514 0.763576 0.893937 0.090 Uiso 0.680(12) 1 calc R U P A 1
C66 C 1.0400(12) 0.8498(12) 0.8788(10) 0.077(7) Uiso 0.680(12) 1 d D . P A 1
C67 C 0.9562(13) 0.8923(12) 0.9117(11) 0.082(7) Uiso 0.680(12) 1 d D . P A 1
H67 H 0.936270 0.936837 0.890495 0.098 Uiso 0.680(12) 1 calc R U P A 1
C68 C 0.9004(12) 0.8719(12) 0.9746(11) 0.127(7) Uiso 1 1 d D . . . .
H68A H 0.843303 0.901854 0.996959 0.153 Uiso 0.680(12) 1 calc R U P A 1
H68 H 0.860217 0.846793 0.968445 0.153 Uiso 0.320(12) 1 calc R U P A -2
C69 C 0.9317(14) 0.8058(15) 1.0033(13) 0.093(9) Uiso 0.680(12) 1 d D . P A 1
H69 H 0.894263 0.789447 1.045287 0.112 Uiso 0.680(12) 1 calc R U P A 1
C70 C 1.0168(14) 0.7625(13) 0.9725(12) 0.095(8) Uiso 0.680(12) 1 d D . P A 1
H70 H 1.037206 0.716894 0.992120 0.114 Uiso 0.680(12) 1 calc R U P A 1
C71 C 1.0951(18) 0.8743(17) 0.8107(13) 0.120(11) Uiso 0.680(12) 1 d D . P A 1
H71A H 1.061478 0.918889 0.795934 0.180 Uiso 0.680(12) 1 calc R U P A 1
H71B H 1.143922 0.887461 0.818259 0.180 Uiso 0.680(12) 1 calc R U P A 1
H71C H 1.116303 0.832582 0.773069 0.180 Uiso 0.680(12) 1 calc R U P A 1
C91 C 0.897(3) 0.9504(17) 0.969(3) 0.11(2) Uiso 0.320(12) 1 d D . P A -2
H91 H 0.850917 0.978461 0.955190 0.132 Uiso 0.320(12) 1 calc R U P A -2
C92 C 0.949(4) 0.993(2) 0.979(3) 0.12(2) Uiso 0.320(12) 1 d D . P A -2
H92 H 0.942962 1.046164 0.973605 0.139 Uiso 0.320(12) 1 calc R U P A -2
C93 C 1.012(4) 0.946(3) 1.000(5) 0.18(4) Uiso 0.320(12) 1 d D . P A -2
H93 H 1.041682 0.970953 1.020653 0.212 Uiso 0.320(12) 1 calc R U P A -2
C94 C 1.039(3) 0.866(3) 0.994(4) 0.13(2) Uiso 0.320(12) 1 d D . P A -2
H94 H 1.093101 0.836765 0.991893 0.151 Uiso 0.320(12) 1 calc R U P A -2
C95 C 0.972(4) 0.838(3) 0.991(5) 0.18(4) Uiso 0.320(12) 1 d D . P A -2
C96 C 0.948(5) 0.762(3) 0.996(4) 0.11(2) Uiso 0.320(12) 1 d D . P A -2
H96A H 0.991554 0.723631 1.008127 0.166 Uiso 0.320(12) 1 calc R U P A -2
H96B H 0.891852 0.766675 1.033929 0.166 Uiso 0.320(12) 1 calc R U P A -2
H96C H 0.946153 0.745964 0.949987 0.166 Uiso 0.320(12) 1 calc R U P A -2
C72 C 0.9029(12) 0.6223(12) 0.3477(8) 0.087(4) Uani 1 1 d . . . . .
C73 C 0.9480(13) 0.6705(13) 0.3569(9) 0.101(5) Uani 1 1 d . . . . .
H73 H 1.007002 0.650914 0.350180 0.121 Uiso 1 1 calc R U . . .
C74 C 0.9096(13) 0.7522(14) 0.3770(9) 0.105(5) Uani 1 1 d . . . . .
H74 H 0.942099 0.785217 0.384260 0.126 Uiso 1 1 calc R U . . .
C75 C 0.8294(14) 0.7772(12) 0.3844(10) 0.098(5) Uani 1 1 d . . . . .
H75 H 0.802652 0.830018 0.395809 0.118 Uiso 1 1 calc R U . . .
C76 C 0.7834(12) 0.7288(10) 0.3760(9) 0.086(5) Uani 1 1 d . . . . .
H76 H 0.724678 0.749216 0.382160 0.103 Uiso 1 1 calc R U . . .
C77 C 0.8160(10) 0.6544(10) 0.3596(7) 0.071(4) Uani 1 1 d . . . . .
H77 H 0.780228 0.622845 0.355951 0.085 Uiso 1 1 calc R U . . .
C78 C 0.9436(14) 0.5469(10) 0.3255(8) 0.123(7) Uani 1 1 d . . . . .
H78A H 0.900769 0.516517 0.337322 0.185 Uiso 1 1 calc R U . . .
H78B H 0.984399 0.528411 0.350081 0.185 Uiso 1 1 calc R U . . .
H78C H 0.974416 0.542130 0.273345 0.185 Uiso 1 1 calc R U . . .
C79 C 1.0447(19) 0.162(2) 0.8066(19) 0.173(16) Uiso 0.732(19) 1 d D . P B 1
H79A H 1.079944 0.198918 0.790031 0.260 Uiso 0.732(19) 1 calc R U P B 1
H79B H 1.068879 0.125968 0.835746 0.260 Uiso 0.732(19) 1 calc R U P B 1
H79C H 1.043958 0.134438 0.764948 0.260 Uiso 0.732(19) 1 calc R U P B 1
C80 C 0.9545(16) 0.2037(14) 0.8515(14) 0.149(9) Uiso 1 1 d D . . . .
C81 C 0.9246(15) 0.2828(13) 0.8584(12) 0.089(8) Uiso 0.732(19) 1 d D . P B 1
H81 H 0.962671 0.314854 0.839815 0.107 Uiso 0.732(19) 1 calc R U P B 1
C82 C 0.8374(14) 0.3129(14) 0.8935(12) 0.132(8) Uiso 1 1 d D . . . .
H82 H 0.815235 0.366581 0.901447 0.159 Uiso 0.732(19) 1 calc R U P B 1
H82A H 0.777052 0.333737 0.911251 0.159 Uiso 0.268(19) 1 calc R U P B 2
C83 C 0.8070(15) 0.1878(13) 0.9154(13) 0.105(9) Uiso 0.732(19) 1 d D . P B 1
H83 H 0.769333 0.155678 0.935549 0.126 Uiso 0.732(19) 1 calc R U P B 1
C84 C 0.7832(17) 0.2658(13) 0.9167(13) 0.101(9) Uiso 0.732(19) 1 d D . P B 1
H84 H 0.723343 0.289206 0.935506 0.121 Uiso 0.732(19) 1 calc R U P B 1
C85 C 0.8942(14) 0.1638(14) 0.8802(12) 0.087(8) Uiso 0.732(19) 1 d D . P B 1
H85 H 0.916123 0.109994 0.875144 0.105 Uiso 0.732(19) 1 calc R U P B 1
C86 C 0.999(3) 0.247(3) 0.817(3) 0.08(2) Uiso 0.268(19) 1 d D . P B 2
H86 H 1.044170 0.227140 0.772517 0.101 Uiso 0.268(19) 1 calc R U P B 2
C87 C 0.987(3) 0.323(3) 0.838(5) 0.19(5) Uiso 0.268(19) 1 d D . P B 2
H87 H 1.030849 0.348579 0.834256 0.232 Uiso 0.268(19) 1 calc R U P B 2
C88 C 0.899(3) 0.354(2) 0.865(4) 0.13(3) Uiso 0.268(19) 1 d D . P B 2
H88 H 0.879736 0.407166 0.864632 0.155 Uiso 0.268(19) 1 calc R U P B 2
C89 C 0.878(4) 0.237(2) 0.891(4) 0.10(2) Uiso 0.268(19) 1 d D . P B 2
H89 H 0.846246 0.206039 0.923340 0.125 Uiso 0.268(19) 1 calc R U P B 2
C90 C 0.988(6) 0.119(2) 0.833(5) 0.16(4) Uiso 0.268(19) 1 d D . P B 2
H90A H 0.947210 0.092170 0.864417 0.233 Uiso 0.268(19) 1 calc R U P B 2
H90B H 0.996785 0.107123 0.782725 0.233 Uiso 0.268(19) 1 calc R U P B 2
H90C H 1.043519 0.101666 0.840452 0.233 Uiso 0.268(19) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 H1 1.0600 . ?
B1 N2 1.533(14) . ?
B1 N4 1.547(15) . ?
B1 N6 1.546(15) . ?
C1 H1A 0.9500 . ?
C1 N1 1.314(11) . ?
C1 C2 1.384(13) . ?
F1 C19 1.317(12) . ?
K1 O2 2.948(8) . ?
K1 S2 3.669(4) . ?
K1 O5 2.777(8) . ?
K1 O7 2.778(7) . ?
K1 O8 2.844(9) . ?
K1 O9 2.889(8) . ?
K1 O10 2.918(9) . ?
K1 O11 2.952(9) . ?
K1 O12 3.061(9) . ?
K1 C24 3.511(13) . ?
N1 Y1 2.492(7) . ?
N1 N2 1.348(11) . ?
O1 S1 1.433(7) . ?
O1 Y1 2.331(7) . ?
S1 O2 1.430(7) . ?
S1 O3 1.417(7) . ?
S1 C19 1.810(11) . ?
Y1 N3 2.486(8) . ?
Y1 O4 2.347(6) . ?
Y1 N5 2.425(9) . ?
Y1 N7 2.468(8) . ?
Y1 N9 2.438(8) . ?
Y1 N11 2.524(8) . ?
B2 H2 1.0600 . ?
B2 N8 1.522(15) . ?
B2 N10 1.553(15) . ?
B2 N12 1.530(16) . ?
C2 H2A 0.9500 . ?
C2 C3 1.344(14) . ?
F2 C19 1.314(12) . ?
N2 C3 1.324(12) . ?
S2 O4 1.452(7) . ?
S2 O5 1.410(8) . ?
S2 O6 1.418(8) . ?
S2 C20 1.785(13) . ?
C3 H3 0.9500 . ?
F3 C19 1.333(13) . ?
N3 C4 1.308(12) . ?
N3 N4 1.365(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(14) . ?
F4 C20 1.331(14) . ?
N4 C6 1.337(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(15) . ?
F5 C20 1.345(15) . ?
N5 N6 1.385(11) . ?
N5 C7 1.301(13) . ?
C6 H6 0.9500 . ?
F6 C20 1.335(13) . ?
N6 C9 1.330(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(15) . ?
N7 N8 1.363(11) . ?
N7 C10 1.314(13) . ?
O7 C22 1.438(14) . ?
O7 C23 1.399(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(15) . ?
N8 C12 1.321(13) . ?
O8 C24 1.431(13) . ?
O8 C25 1.419(14) . ?
C9 H9 0.9500 . ?
N9 N10 1.372(10) . ?
N9 C13 1.326(12) . ?
O9 C26 1.421(15) . ?
O9 C27 1.408(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(14) . ?
N10 C15 1.330(13) . ?
O10 C28 1.417(16) . ?
O10 C29 1.405(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(16) . ?
N11 N12 1.365(11) . ?
N11 C16 1.305(13) . ?
O11 C30 1.414(15) . ?
O11 C31 1.426(15) . ?
C12 H12 0.9500 . ?
N12 C18 1.334(13) . ?
O12 C21 1.424(14) . ?
O12 C32 1.419(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.403(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.346(16) . ?
C18 H18 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.453(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.476(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.450(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.48(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.486(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
K2 S4 3.451(4) . ?
K2 O14 2.883(7) . ?
K2 O17 3.190(9) . ?
K2 O18 2.746(8) . ?
K2 O19 2.785(8) . ?
K2 O20 2.866(7) . ?
K2 O21 2.797(8) . ?
K2 O22 2.992(9) . ?
K2 O23 2.874(8) . ?
K2 O24 2.917(8) . ?
K2 C53 3.525(12) . ?
Y2 N13 2.487(8) . ?
Y2 O13 2.351(6) . ?
Y2 N15 2.498(8) . ?
Y2 O16 2.336(6) . ?
Y2 N17 2.468(8) . ?
Y2 N19 2.463(9) . ?
Y2 N21 2.479(8) . ?
Y2 N23 2.513(8) . ?
B3 H3A 1.0600 . ?
B3 N14 1.520(13) . ?
B3 N16 1.522(14) . ?
B3 N18 1.553(15) . ?
S3 O13 1.432(7) . ?
S3 O14 1.425(7) . ?
S3 O15 1.417(7) . ?
S3 C51 1.848(12) . ?
B4 H4A 1.0600 . ?
B4 N20 1.523(16) . ?
B4 N22 1.525(14) . ?
B4 N24 1.543(15) . ?
S4 O16 1.443(7) . ?
S4 O17 1.403(8) . ?
S4 O18 1.437(8) . ?
S4 C52 1.800(14) . ?
F7 C51 1.304(12) . ?
F8 C51 1.338(13) . ?
F9 C51 1.312(12) . ?
F10 C52 1.325(14) . ?
F11 C52 1.310(17) . ?
F12 C52 1.340(17) . ?
N13 N14 1.383(11) . ?
N13 C33 1.332(12) . ?
N14 C35 1.333(12) . ?
N15 N16 1.346(11) . ?
N15 C36 1.341(12) . ?
N16 C38 1.349(12) . ?
N17 N18 1.340(11) . ?
N17 C39 1.331(12) . ?
N18 C41 1.337(13) . ?
N19 N20 1.359(11) . ?
N19 C42 1.328(13) . ?
O19 C54 1.455(13) . ?
O19 C55 1.427(14) . ?
N20 C44 1.350(14) . ?
O20 C56 1.406(13) . ?
O20 C57 1.425(12) . ?
N21 N22 1.376(11) . ?
N21 C45 1.319(12) . ?
O21 C58 1.425(13) . ?
O21 C59 1.395(13) . ?
N22 C47 1.336(12) . ?
O22 C60 1.432(14) . ?
O22 C61 1.437(15) . ?
N23 N24 1.356(11) . ?
N23 C48 1.323(12) . ?
O23 C62 1.398(15) . ?
O23 C63 1.408(14) . ?
N24 C50 1.355(12) . ?
O24 C53 1.415(14) . ?
O24 C64 1.406(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.351(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.377(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.349(16) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.396(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.338(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.403(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.355(17) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.395(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.356(15) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.381(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.361(16) . ?
C50 H50 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.490(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.475(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.481(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.487(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.522(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.366(17) . ?
C65 C70 1.374(17) . ?
C66 C67 1.385(17) . ?
C66 C71 1.485(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(17) . ?
C68 H68A 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.390(17) . ?
C68 C91 1.412(19) . ?
C68 C95 1.37(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.403(18) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C91 H91 0.9500 . ?
C91 C92 1.38(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.38(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.39(2) . ?
C94 H94 0.9500 . ?
C94 C95 1.38(2) . ?
C95 C96 1.52(2) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C72 C73 1.35(2) . ?
C72 C77 1.40(2) . ?
C72 C78 1.38(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.47(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.30(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.36(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.33(2) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.504(19) . ?
C80 C81 1.392(17) . ?
C80 C85 1.358(17) . ?
C80 C86 1.26(6) . ?
C80 C89 1.27(6) . ?
C80 C90 1.51(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.384(17) . ?
C82 H82 0.9500 . ?
C82 H82A 0.9500 . ?
C82 C84 1.366(17) . ?
C82 C88 1.39(2) . ?
C82 C89 1.38(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.371(17) . ?
C83 C85 1.373(17) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.38(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.39(2) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

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
N2 B1 H1 109.7 . . ?
N2 B1 N4 109.2(9) . . ?
N2 B1 N6 109.6(9) . . ?
N4 B1 H1 109.7 . . ?
N6 B1 H1 109.7 . . ?
N6 B1 N4 108.8(8) . . ?
N1 C1 H1A 124.4 . . ?
N1 C1 C2 111.3(9) . . ?
C2 C1 H1A 124.4 . . ?
O2 K1 S2 60.96(16) . . ?
O2 K1 O11 139.9(2) . . ?
O2 K1 O12 134.4(2) . . ?
O2 K1 C24 69.2(2) . . ?
O5 K1 O2 75.2(2) . . ?
O5 K1 S2 19.71(16) . . ?
O5 K1 O7 102.2(2) . . ?
O5 K1 O8 144.9(2) . . ?
O5 K1 O9 133.7(2) . . ?
O5 K1 O10 103.6(2) . . ?
O5 K1 O11 69.9(2) . . ?
O5 K1 O12 78.2(2) . . ?
O5 K1 C24 124.3(3) . . ?
O7 K1 O2 93.1(2) . . ?
O7 K1 S2 88.94(18) . . ?
O7 K1 O8 59.6(2) . . ?
O7 K1 O9 117.0(3) . . ?
O7 K1 O10 144.7(3) . . ?
O7 K1 O11 112.7(3) . . ?
O7 K1 O12 57.6(2) . . ?
O7 K1 C24 41.5(3) . . ?
O8 K1 O2 76.2(2) . . ?
O8 K1 S2 125.26(18) . . ?
O8 K1 O9 57.8(2) . . ?
O8 K1 O10 107.1(3) . . ?
O8 K1 O11 143.1(3) . . ?
O8 K1 O12 109.1(2) . . ?
O8 K1 C24 23.1(2) . . ?
O9 K1 O2 79.0(2) . . ?
O9 K1 S2 133.68(18) . . ?
O9 K1 O10 56.3(3) . . ?
O9 K1 O11 112.2(3) . . ?
O9 K1 O12 143.4(2) . . ?
O9 K1 C24 79.1(3) . . ?
O10 K1 O2 116.6(2) . . ?
O10 K1 S2 121.31(19) . . ?
O10 K1 O11 56.2(3) . . ?
O10 K1 O12 105.2(3) . . ?
O10 K1 C24 130.2(3) . . ?
O11 K1 S2 88.31(19) . . ?
O11 K1 O12 55.4(2) . . ?
O11 K1 C24 148.9(3) . . ?
O12 K1 S2 82.63(17) . . ?
O12 K1 C24 97.8(3) . . ?
C24 K1 S2 104.9(2) . . ?
C1 N1 Y1 131.5(7) . . ?
C1 N1 N2 105.5(8) . . ?
N2 N1 Y1 123.0(6) . . ?
S1 O1 Y1 156.8(4) . . ?
O1 S1 C19 102.1(5) . . ?
O2 S1 O1 115.3(4) . . ?
O2 S1 C19 103.7(5) . . ?
O3 S1 O1 113.7(4) . . ?
O3 S1 O2 116.6(4) . . ?
O3 S1 C19 102.7(5) . . ?
N1 Y1 N11 137.2(3) . . ?
O1 Y1 N1 74.8(2) . . ?
O1 Y1 N3 118.0(3) . . ?
O1 Y1 O4 76.7(2) . . ?
O1 Y1 N5 141.2(3) . . ?
O1 Y1 N7 82.2(3) . . ?
O1 Y1 N9 74.0(2) . . ?
O1 Y1 N11 143.5(2) . . ?
N3 Y1 N1 72.7(2) . . ?
N3 Y1 N11 70.8(2) . . ?
O4 Y1 N1 79.8(2) . . ?
O4 Y1 N3 142.7(2) . . ?
O4 Y1 N5 73.3(3) . . ?
O4 Y1 N7 75.0(2) . . ?
O4 Y1 N9 141.9(2) . . ?
O4 Y1 N11 119.1(2) . . ?
N5 Y1 N1 76.1(3) . . ?
N5 Y1 N3 76.0(3) . . ?
N5 Y1 N7 112.5(3) . . ?
N5 Y1 N9 142.7(3) . . ?
N5 Y1 N11 74.2(3) . . ?
N7 Y1 N1 149.1(3) . . ?
N7 Y1 N3 137.6(3) . . ?
N7 Y1 N11 72.2(3) . . ?
N9 Y1 N1 114.7(3) . . ?
N9 Y1 N3 74.1(3) . . ?
N9 Y1 N7 77.3(3) . . ?
N9 Y1 N11 75.4(3) . . ?
N8 B2 H2 109.3 . . ?
N8 B2 N10 109.3(9) . . ?
N8 B2 N12 110.7(9) . . ?
N10 B2 H2 109.3 . . ?
N12 B2 H2 109.3 . . ?
N12 B2 N10 108.8(9) . . ?
C1 C2 H2A 128.1 . . ?
C3 C2 C1 103.9(9) . . ?
C3 C2 H2A 128.1 . . ?
N1 N2 B1 122.3(8) . . ?
C3 N2 B1 128.0(9) . . ?
C3 N2 N1 109.7(8) . . ?
S1 O2 K1 150.3(4) . . ?
O4 S2 K1 119.5(3) . . ?
O4 S2 C20 102.6(5) . . ?
O5 S2 K1 41.6(3) . . ?
O5 S2 O4 113.1(4) . . ?
O5 S2 O6 115.4(5) . . ?
O5 S2 C20 105.5(6) . . ?
O6 S2 K1 77.6(4) . . ?
O6 S2 O4 115.5(5) . . ?
O6 S2 C20 102.7(6) . . ?
C20 S2 K1 133.4(4) . . ?
C2 C3 H3 125.3 . . ?
N2 C3 C2 109.5(9) . . ?
N2 C3 H3 125.3 . . ?
C4 N3 Y1 131.1(7) . . ?
C4 N3 N4 104.2(8) . . ?
N4 N3 Y1 123.1(6) . . ?
N3 C4 H4 123.5 . . ?
N3 C4 C5 113.0(9) . . ?
C5 C4 H4 123.5 . . ?
N3 N4 B1 121.2(8) . . ?
C6 N4 B1 128.3(9) . . ?
C6 N4 N3 110.4(8) . . ?
S2 O4 Y1 152.4(4) . . ?
C4 C5 H5 127.9 . . ?
C6 C5 C4 104.2(9) . . ?
C6 C5 H5 127.9 . . ?
N6 N5 Y1 124.1(6) . . ?
C7 N5 Y1 130.9(8) . . ?
C7 N5 N6 104.8(9) . . ?
S2 O5 K1 118.7(5) . . ?
N4 C6 C5 108.2(9) . . ?
N4 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
N5 N6 B1 121.2(8) . . ?
C9 N6 B1 130.0(9) . . ?
C9 N6 N5 108.6(9) . . ?
N5 C7 H7 123.2 . . ?
N5 C7 C8 113.6(11) . . ?
C8 C7 H7 123.2 . . ?
N8 N7 Y1 122.3(6) . . ?
C10 N7 Y1 131.4(7) . . ?
C10 N7 N8 105.9(8) . . ?
C22 O7 K1 121.6(7) . . ?
C23 O7 K1 119.4(7) . . ?
C23 O7 C22 112.3(9) . . ?
C7 C8 H8 128.3 . . ?
C9 C8 C7 103.5(10) . . ?
C9 C8 H8 128.3 . . ?
N7 N8 B2 122.7(8) . . ?
C12 N8 B2 128.2(9) . . ?
C12 N8 N7 109.1(9) . . ?
C24 O8 K1 105.6(6) . . ?
C25 O8 K1 111.4(7) . . ?
C25 O8 C24 112.7(9) . . ?
N6 C9 C8 109.6(10) . . ?
N6 C9 H9 125.2 . . ?
C8 C9 H9 125.2 . . ?
N10 N9 Y1 124.6(6) . . ?
C13 N9 Y1 129.7(6) . . ?
C13 N9 N10 105.5(8) . . ?
C26 O9 K1 118.5(6) . . ?
C27 O9 K1 121.1(8) . . ?
C27 O9 C26 110.1(9) . . ?
N7 C10 H10 124.3 . . ?
N7 C10 C11 111.4(10) . . ?
C11 C10 H10 124.3 . . ?
N9 N10 B2 120.1(8) . . ?
C15 N10 B2 130.1(9) . . ?
C15 N10 N9 109.8(8) . . ?
C28 O10 K1 111.7(8) . . ?
C29 O10 K1 113.1(8) . . ?
C29 O10 C28 112.4(10) . . ?
C10 C11 H11 128.0 . . ?
C12 C11 C10 103.9(10) . . ?
C12 C11 H11 128.0 . . ?
N12 N11 Y1 121.3(6) . . ?
C16 N11 Y1 131.1(6) . . ?
C16 N11 N12 105.3(8) . . ?
C30 O11 K1 119.2(8) . . ?
C30 O11 C31 111.6(10) . . ?
C31 O11 K1 121.8(8) . . ?
N8 C12 C11 109.6(10) . . ?
N8 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
N11 N12 B2 121.8(8) . . ?
C18 N12 B2 128.2(9) . . ?
C18 N12 N11 109.8(9) . . ?
C21 O12 K1 102.6(6) . . ?
C32 O12 K1 107.5(7) . . ?
C32 O12 C21 111.7(10) . . ?
N9 C13 H13 124.4 . . ?
N9 C13 C14 111.2(9) . . ?
C14 C13 H13 124.4 . . ?
C13 C14 H14 127.8 . . ?
C15 C14 C13 104.4(10) . . ?
C15 C14 H14 127.8 . . ?
N10 C15 C14 109.0(9) . . ?
N10 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
N11 C16 H16 124.1 . . ?
N11 C16 C17 111.8(10) . . ?
C17 C16 H16 124.1 . . ?
C16 C17 H17 128.1 . . ?
C18 C17 C16 103.7(10) . . ?
C18 C17 H17 128.1 . . ?
N12 C18 C17 109.3(10) . . ?
N12 C18 H18 125.3 . . ?
C17 C18 H18 125.3 . . ?
F1 C19 S1 110.5(7) . . ?
F1 C19 F3 107.5(10) . . ?
F2 C19 F1 107.8(9) . . ?
F2 C19 S1 112.3(8) . . ?
F2 C19 F3 108.3(9) . . ?
F3 C19 S1 110.4(8) . . ?
F4 C20 S2 112.6(9) . . ?
F4 C20 F5 107.0(10) . . ?
F4 C20 F6 107.9(10) . . ?
F5 C20 S2 111.3(9) . . ?
F6 C20 S2 111.7(9) . . ?
F6 C20 F5 106.0(11) . . ?
O12 C21 H21A 110.0 . . ?
O12 C21 H21B 110.0 . . ?
O12 C21 C22 108.3(10) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
O7 C22 C21 109.7(10) . . ?
O7 C22 H22A 109.7 . . ?
O7 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O7 C23 H23A 110.1 . . ?
O7 C23 H23B 110.1 . . ?
O7 C23 C24 108.2(10) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
K1 C24 H24A 78.1 . . ?
K1 C24 H24B 160.4 . . ?
O8 C24 K1 51.3(5) . . ?
O8 C24 C23 109.5(10) . . ?
O8 C24 H24A 109.8 . . ?
O8 C24 H24B 109.8 . . ?
C23 C24 K1 84.3(7) . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O8 C25 H25A 110.2 . . ?
O8 C25 H25B 110.2 . . ?
O8 C25 C26 107.6(10) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
O9 C26 C25 107.7(10) . . ?
O9 C26 H26A 110.2 . . ?
O9 C26 H26B 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O9 C27 H27A 110.0 . . ?
O9 C27 H27B 110.0 . . ?
O9 C27 C28 108.4(11) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O10 C28 C27 109.7(10) . . ?
O10 C28 H28A 109.7 . . ?
O10 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O10 C29 H29A 110.0 . . ?
O10 C29 H29B 110.0 . . ?
O10 C29 C30 108.6(12) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
O11 C30 C29 109.4(12) . . ?
O11 C30 H30A 109.8 . . ?
O11 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
O11 C31 H31A 110.0 . . ?
O11 C31 H31B 110.0 . . ?
O11 C31 C32 108.5(11) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O12 C32 C31 108.6(11) . . ?
O12 C32 H32A 110.0 . . ?
O12 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
S4 K2 C53 89.6(2) . . ?
O14 K2 S4 66.00(15) . . ?
O14 K2 O17 64.3(2) . . ?
O14 K2 O22 127.1(2) . . ?
O14 K2 O24 117.4(2) . . ?
O14 K2 C53 95.1(3) . . ?
O17 K2 S4 23.97(15) . . ?
O17 K2 C53 66.5(3) . . ?
O18 K2 S4 23.46(17) . . ?
O18 K2 O14 77.9(2) . . ?
O18 K2 O17 46.9(2) . . ?
O18 K2 O19 137.8(2) . . ?
O18 K2 O20 138.3(2) . . ?
O18 K2 O21 89.2(2) . . ?
O18 K2 O22 68.8(2) . . ?
O18 K2 O23 70.8(2) . . ?
O18 K2 O24 107.1(2) . . ?
O18 K2 C53 109.2(3) . . ?
O19 K2 S4 114.38(18) . . ?
O19 K2 O14 75.9(2) . . ?
O19 K2 O17 91.7(2) . . ?
O19 K2 O20 59.1(2) . . ?
O19 K2 O21 119.4(2) . . ?
O19 K2 O22 152.0(2) . . ?
O19 K2 O23 116.4(2) . . ?
O19 K2 O24 59.2(2) . . ?
O19 K2 C53 42.3(3) . . ?
O20 K2 S4 136.61(16) . . ?
O20 K2 O14 71.2(2) . . ?
O20 K2 O17 131.7(2) . . ?
O20 K2 O22 109.3(2) . . ?
O20 K2 O23 145.2(2) . . ?
O20 K2 O24 111.7(2) . . ?
O20 K2 C53 100.9(3) . . ?
O21 K2 S4 106.86(17) . . ?
O21 K2 O14 83.0(2) . . ?
O21 K2 O17 128.0(2) . . ?
O21 K2 O20 60.3(2) . . ?
O21 K2 O22 57.4(2) . . ?
O21 K2 O23 114.0(3) . . ?
O21 K2 O24 155.7(2) . . ?
O21 K2 C53 160.8(3) . . ?
O22 K2 S4 91.59(17) . . ?
O22 K2 O17 112.0(2) . . ?
O22 K2 C53 133.9(3) . . ?
O23 K2 S4 78.03(18) . . ?
O23 K2 O14 143.6(2) . . ?
O23 K2 O17 80.6(2) . . ?
O23 K2 O22 56.7(3) . . ?
O23 K2 O24 57.8(2) . . ?
O23 K2 C53 78.6(3) . . ?
O24 K2 S4 94.11(17) . . ?
O24 K2 O17 75.3(2) . . ?
O24 K2 O22 111.1(3) . . ?
O24 K2 C53 23.0(3) . . ?
N13 Y2 N15 72.4(3) . . ?
N13 Y2 N23 139.6(3) . . ?
O13 Y2 N13 79.0(2) . . ?
O13 Y2 N15 141.0(3) . . ?
O13 Y2 N17 72.9(2) . . ?
O13 Y2 N19 141.8(2) . . ?
O13 Y2 N21 74.1(2) . . ?
O13 Y2 N23 116.2(2) . . ?
N15 Y2 N23 74.1(3) . . ?
O16 Y2 N13 75.6(3) . . ?
O16 Y2 O13 79.6(2) . . ?
O16 Y2 N15 117.0(3) . . ?
O16 Y2 N17 143.5(3) . . ?
O16 Y2 N19 72.4(3) . . ?
O16 Y2 N21 79.0(3) . . ?
O16 Y2 N23 141.3(3) . . ?
N17 Y2 N13 76.0(3) . . ?
N17 Y2 N15 74.7(3) . . ?
N17 Y2 N21 114.7(3) . . ?
N17 Y2 N23 73.9(3) . . ?
N19 Y2 N13 117.2(3) . . ?
N19 Y2 N15 76.4(3) . . ?
N19 Y2 N17 142.2(3) . . ?
N19 Y2 N21 75.4(3) . . ?
N19 Y2 N23 75.2(3) . . ?
N21 Y2 N13 145.8(2) . . ?
N21 Y2 N15 140.8(3) . . ?
N21 Y2 N23 72.8(3) . . ?
N14 B3 H3A 109.5 . . ?
N14 B3 N16 109.5(8) . . ?
N14 B3 N18 110.4(8) . . ?
N16 B3 H3A 109.5 . . ?
N16 B3 N18 108.4(8) . . ?
N18 B3 H3A 109.5 . . ?
O13 S3 C51 102.5(5) . . ?
O14 S3 O13 114.8(4) . . ?
O14 S3 C51 103.1(5) . . ?
O15 S3 O13 113.4(4) . . ?
O15 S3 O14 117.0(4) . . ?
O15 S3 C51 103.6(5) . . ?
N20 B4 H4A 109.5 . . ?
N20 B4 N22 111.5(9) . . ?
N20 B4 N24 108.0(8) . . ?
N22 B4 H4A 109.5 . . ?
N22 B4 N24 108.9(9) . . ?
N24 B4 H4A 109.5 . . ?
O16 S4 K2 125.7(3) . . ?
O16 S4 C52 102.9(5) . . ?
O17 S4 K2 67.5(4) . . ?
O17 S4 O16 115.6(5) . . ?
O17 S4 O18 115.1(5) . . ?
O17 S4 C52 104.9(7) . . ?
O18 S4 K2 49.5(3) . . ?
O18 S4 O16 112.9(4) . . ?
O18 S4 C52 103.6(7) . . ?
C52 S4 K2 129.8(4) . . ?
N14 N13 Y2 122.2(6) . . ?
C33 N13 Y2 129.9(6) . . ?
C33 N13 N14 106.8(8) . . ?
S3 O13 Y2 156.4(4) . . ?
N13 N14 B3 121.7(8) . . ?
C35 N14 B3 129.5(9) . . ?
C35 N14 N13 108.7(8) . . ?
S3 O14 K2 150.0(4) . . ?
N16 N15 Y2 122.2(6) . . ?
C36 N15 Y2 131.1(7) . . ?
C36 N15 N16 106.3(8) . . ?
N15 N16 B3 123.3(8) . . ?
N15 N16 C38 108.9(8) . . ?
C38 N16 B3 127.8(9) . . ?
S4 O16 Y2 158.9(5) . . ?
N18 N17 Y2 125.3(6) . . ?
C39 N17 Y2 128.6(7) . . ?
C39 N17 N18 106.0(8) . . ?
S4 O17 K2 88.5(4) . . ?
N17 N18 B3 120.3(8) . . ?
C41 N18 B3 130.0(9) . . ?
C41 N18 N17 109.7(9) . . ?
S4 O18 K2 107.0(4) . . ?
N20 N19 Y2 123.6(7) . . ?
C42 N19 Y2 129.1(7) . . ?
C42 N19 N20 107.0(9) . . ?
C54 O19 K2 119.0(7) . . ?
C55 O19 K2 120.3(6) . . ?
C55 O19 C54 112.1(8) . . ?
N19 N20 B4 122.1(8) . . ?
C44 N20 B4 128.6(10) . . ?
C44 N20 N19 109.3(10) . . ?
C56 O20 K2 111.6(6) . . ?
C56 O20 C57 111.7(8) . . ?
C57 O20 K2 108.0(6) . . ?
N22 N21 Y2 122.9(6) . . ?
C45 N21 Y2 130.1(7) . . ?
C45 N21 N22 106.7(8) . . ?
C58 O21 K2 117.5(6) . . ?
C59 O21 K2 122.6(6) . . ?
C59 O21 C58 110.9(8) . . ?
N21 N22 B4 121.9(8) . . ?
C47 N22 B4 129.3(9) . . ?
C47 N22 N21 108.8(8) . . ?
C60 O22 K2 104.3(6) . . ?
C60 O22 C61 112.5(9) . . ?
C61 O22 K2 110.9(7) . . ?
N24 N23 Y2 122.9(6) . . ?
C48 N23 Y2 130.6(7) . . ?
C48 N23 N24 105.8(8) . . ?
C62 O23 K2 121.2(7) . . ?
C62 O23 C63 113.1(10) . . ?
C63 O23 K2 120.4(8) . . ?
N23 N24 B4 121.6(8) . . ?
C50 N24 B4 128.2(9) . . ?
C50 N24 N23 109.9(8) . . ?
C53 O24 K2 103.4(6) . . ?
C64 O24 K2 107.8(6) . . ?
C64 O24 C53 111.8(10) . . ?
N13 C33 H33 125.3 . . ?
N13 C33 C34 109.3(9) . . ?
C34 C33 H33 125.3 . . ?
C33 C34 H34 127.4 . . ?
C35 C34 C33 105.2(9) . . ?
C35 C34 H34 127.4 . . ?
N14 C35 C34 110.0(9) . . ?
N14 C35 H35 125.0 . . ?
C34 C35 H35 125.0 . . ?
N15 C36 H36 124.7 . . ?
N15 C36 C37 110.5(10) . . ?
C37 C36 H36 124.7 . . ?
C36 C37 H37 127.6 . . ?
C38 C37 C36 104.8(10) . . ?
C38 C37 H37 127.6 . . ?
N16 C38 C37 109.4(10) . . ?
N16 C38 H38 125.3 . . ?
C37 C38 H38 125.3 . . ?
N17 C39 H39 124.8 . . ?
N17 C39 C40 110.4(10) . . ?
C40 C39 H39 124.8 . . ?
C39 C40 H40 127.9 . . ?
C41 C40 C39 104.2(10) . . ?
C41 C40 H40 127.9 . . ?
N18 C41 C40 109.7(10) . . ?
N18 C41 H41 125.2 . . ?
C40 C41 H41 125.2 . . ?
N19 C42 H42 125.1 . . ?
N19 C42 C43 109.8(11) . . ?
C43 C42 H42 125.1 . . ?
C42 C43 H43 127.4 . . ?
C44 C43 C42 105.3(11) . . ?
C44 C43 H43 127.4 . . ?
N20 C44 C43 108.7(11) . . ?
N20 C44 H44 125.6 . . ?
C43 C44 H44 125.6 . . ?
N21 C45 H45 124.9 . . ?
N21 C45 C46 110.1(9) . . ?
C46 C45 H45 124.9 . . ?
C45 C46 H46 127.4 . . ?
C47 C46 C45 105.2(9) . . ?
C47 C46 H46 127.4 . . ?
N22 C47 C46 109.2(10) . . ?
N22 C47 H47 125.4 . . ?
C46 C47 H47 125.4 . . ?
N23 C48 H48 124.3 . . ?
N23 C48 C49 111.4(10) . . ?
C49 C48 H48 124.3 . . ?
C48 C49 H49 127.5 . . ?
C50 C49 C48 105.1(10) . . ?
C50 C49 H49 127.5 . . ?
N24 C50 C49 107.9(10) . . ?
N24 C50 H50 126.1 . . ?
C49 C50 H50 126.1 . . ?
F7 C51 S3 110.0(7) . . ?
F7 C51 F8 108.1(9) . . ?
F7 C51 F9 110.3(9) . . ?
F8 C51 S3 108.8(8) . . ?
F9 C51 S3 111.2(8) . . ?
F9 C51 F8 108.4(9) . . ?
F10 C52 S4 110.8(9) . . ?
F10 C52 F12 107.7(13) . . ?
F11 C52 S4 112.0(11) . . ?
F11 C52 F10 108.6(13) . . ?
F11 C52 F12 107.3(11) . . ?
F12 C52 S4 110.3(11) . . ?
K2 C53 H53A 161.4 . . ?
K2 C53 H53B 73.9 . . ?
O24 C53 K2 53.6(5) . . ?
O24 C53 H53A 110.1 . . ?
O24 C53 H53B 110.1 . . ?
O24 C53 C54 108.1(10) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 K2 85.4(7) . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O19 C54 C53 107.8(9) . . ?
O19 C54 H54A 110.2 . . ?
O19 C54 H54B 110.2 . . ?
C53 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
O19 C55 H55A 110.3 . . ?
O19 C55 H55B 110.3 . . ?
O19 C55 C56 107.2(8) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
O20 C56 C55 110.0(10) . . ?
O20 C56 H56A 109.7 . . ?
O20 C56 H56B 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
O20 C57 H57A 109.6 . . ?
O20 C57 H57B 109.6 . . ?
O20 C57 C58 110.3(9) . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
O21 C58 C57 110.3(9) . . ?
O21 C58 H58A 109.6 . . ?
O21 C58 H58B 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
O21 C59 H59A 110.0 . . ?
O21 C59 H59B 110.0 . . ?
O21 C59 C60 108.5(10) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
O22 C60 C59 108.1(10) . . ?
O22 C60 H60A 110.1 . . ?
O22 C60 H60B 110.1 . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
O22 C61 H61A 110.2 . . ?
O22 C61 H61B 110.2 . . ?
O22 C61 C62 107.4(11) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
O23 C62 C61 110.1(10) . . ?
O23 C62 H62A 109.7 . . ?
O23 C62 H62B 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
O23 C63 H63A 110.2 . . ?
O23 C63 H63B 110.2 . . ?
O23 C63 C64 107.6(10) . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
O24 C64 C63 109.4(11) . . ?
O24 C64 H64A 109.8 . . ?
O24 C64 H64B 109.8 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
C66 C65 H65 118.5 . . ?
C66 C65 C70 123.0(18) . . ?
C70 C65 H65 118.5 . . ?
C65 C66 C67 118.0(18) . . ?
C65 C66 C71 123(2) . . ?
C67 C66 C71 119.0(19) . . ?
C66 C67 H67 118.9 . . ?
C66 C67 C68 122.2(18) . . ?
C68 C67 H67 118.9 . . ?
C67 C68 H68A 121.5 . . ?
C67 C68 C69 117.1(18) . . ?
C69 C68 H68A 121.5 . . ?
C91 C68 H68 125.8 . . ?
C95 C68 H68 125.8 . . ?
C95 C68 C91 108(4) . . ?
C68 C69 H69 118.9 . . ?
C68 C69 C70 122.2(19) . . ?
C70 C69 H69 118.9 . . ?
C65 C70 C69 117.0(18) . . ?
C65 C70 H70 121.5 . . ?
C69 C70 H70 121.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C91 H91 114.7 . . ?
C92 C91 C68 131(4) . . ?
C92 C91 H91 114.7 . . ?
C91 C92 H92 125.7 . . ?
C91 C92 C93 109(4) . . ?
C93 C92 H92 125.7 . . ?
C92 C93 H93 115.3 . . ?
C92 C93 C94 129(4) . . ?
C94 C93 H93 115.3 . . ?
C93 C94 H94 126.0 . . ?
C95 C94 C93 108(4) . . ?
C95 C94 H94 126.0 . . ?
C68 C95 C94 131(4) . . ?
C68 C95 C96 91(4) . . ?
C94 C95 C96 137(4) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C73 C72 C77 116(2) . . ?
C73 C72 C78 120(2) . . ?
C78 C72 C77 124(2) . . ?
C72 C73 H73 118.7 . . ?
C72 C73 C74 123(2) . . ?
C74 C73 H73 118.7 . . ?
C73 C74 H74 121.5 . . ?
C75 C74 C73 117(2) . . ?
C75 C74 H74 121.5 . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 121(2) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 118.2 . . ?
C77 C76 C75 124(2) . . ?
C77 C76 H76 118.2 . . ?
C72 C77 H77 119.9 . . ?
C76 C77 C72 120.1(18) . . ?
C76 C77 H77 119.9 . . ?
C72 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
C72 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
C81 C80 C79 124(2) . . ?
C85 C80 C79 120(2) . . ?
C85 C80 C81 116(2) . . ?
C86 C80 C89 115(4) . . ?
C86 C80 C90 119(5) . . ?
C89 C80 C90 125(5) . . ?
C80 C81 H81 121.2 . . ?
C82 C81 C80 118(2) . . ?
C82 C81 H81 121.2 . . ?
C81 C82 H82 119.8 . . ?
C84 C82 C81 120(2) . . ?
C84 C82 H82 119.8 . . ?
C88 C82 H82A 125.7 . . ?
C89 C82 H82A 125.7 . . ?
C89 C82 C88 109(4) . . ?
C84 C83 H83 125.6 . . ?
C84 C83 C85 109(2) . . ?
C85 C83 H83 125.6 . . ?
C82 C84 C83 126(3) . . ?
C82 C84 H84 117.0 . . ?
C83 C84 H84 117.0 . . ?
C80 C85 C83 131(3) . . ?
C80 C85 H85 114.5 . . ?
C83 C85 H85 114.5 . . ?
C80 C86 H86 117.6 . . ?
C80 C86 C87 125(5) . . ?
C87 C86 H86 117.6 . . ?
C86 C87 H87 126.9 . . ?
C86 C87 C88 106(5) . . ?
C88 C87 H87 126.9 . . ?
C82 C88 H88 117.1 . . ?
C87 C88 C82 126(4) . . ?
C87 C88 H88 117.1 . . ?
C80 C89 C82 127(5) . . ?
C80 C89 H89 116.6 . . ?
C82 C89 H89 116.6 . . ?
C80 C90 H90A 109.5 . . ?
C80 C90 H90B 109.5 . . ?
C80 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

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
B1 N2 C3 C2 179.1(10) . . . . ?
B1 N4 C6 C5 -175.3(10) . . . . ?
B1 N6 C9 C8 -177.0(10) . . . . ?
C1 N1 N2 B1 178.8(9) . . . . ?
C1 N1 N2 C3 -2.6(11) . . . . ?
C1 C2 C3 N2 1.6(12) . . . . ?
K1 S2 O4 Y1 -92.0(9) . . . . ?
K1 S2 C20 F4 149.0(6) . . . . ?
K1 S2 C20 F5 -90.8(9) . . . . ?
K1 S2 C20 F6 27.5(13) . . . . ?
K1 O7 C22 C21 -29.6(12) . . . . ?
K1 O7 C23 C24 30.0(12) . . . . ?
K1 O8 C24 C23 65.3(10) . . . . ?
K1 O8 C25 C26 -64.6(10) . . . . ?
K1 O9 C26 C25 -33.8(12) . . . . ?
K1 O9 C27 C28 33.1(13) . . . . ?
K1 O10 C28 C27 60.9(12) . . . . ?
K1 O10 C29 C30 -62.0(13) . . . . ?
K1 O11 C30 C29 -32.6(15) . . . . ?
K1 O11 C31 C32 28.8(13) . . . . ?
K1 O12 C21 C22 -66.0(9) . . . . ?
K1 O12 C32 C31 66.8(10) . . . . ?
N1 C1 C2 C3 -3.3(12) . . . . ?
N1 N2 C3 C2 0.5(12) . . . . ?
O1 S1 O2 K1 -104.7(9) . . . . ?
O1 S1 C19 F1 -177.8(8) . . . . ?
O1 S1 C19 F2 -57.4(9) . . . . ?
O1 S1 C19 F3 63.5(8) . . . . ?
Y1 N1 N2 B1 -1.5(12) . . . . ?
Y1 N1 N2 C3 177.1(6) . . . . ?
Y1 O1 S1 O2 -4.6(12) . . . . ?
Y1 O1 S1 O3 -143.0(10) . . . . ?
Y1 O1 S1 C19 107.1(11) . . . . ?
Y1 N3 C4 C5 166.1(7) . . . . ?
Y1 N3 N4 B1 8.5(12) . . . . ?
Y1 N3 N4 C6 -167.4(6) . . . . ?
Y1 N5 N6 B1 2.7(12) . . . . ?
Y1 N5 N6 C9 -173.6(7) . . . . ?
Y1 N5 C7 C8 173.6(7) . . . . ?
Y1 N7 N8 B2 -6.4(12) . . . . ?
Y1 N7 N8 C12 173.5(7) . . . . ?
Y1 N7 C10 C11 -173.3(7) . . . . ?
Y1 N9 N10 B2 6.2(12) . . . . ?
Y1 N9 N10 C15 -175.4(7) . . . . ?
Y1 N9 C13 C14 175.8(7) . . . . ?
Y1 N11 N12 B2 11.4(11) . . . . ?
Y1 N11 N12 C18 -163.5(6) . . . . ?
Y1 N11 C16 C17 161.6(7) . . . . ?
B2 N8 C12 C11 -179.6(11) . . . . ?
B2 N10 C15 C14 177.7(10) . . . . ?
B2 N12 C18 C17 -175.5(10) . . . . ?
C2 C1 N1 Y1 -176.0(7) . . . . ?
C2 C1 N1 N2 3.7(11) . . . . ?
N2 B1 N4 N3 55.0(12) . . . . ?
N2 B1 N4 C6 -129.9(10) . . . . ?
N2 B1 N6 N5 -60.8(11) . . . . ?
N2 B1 N6 C9 114.6(12) . . . . ?
O2 S1 C19 F1 -57.6(9) . . . . ?
O2 S1 C19 F2 62.8(9) . . . . ?
O2 S1 C19 F3 -176.4(7) . . . . ?
N3 C4 C5 C6 -0.8(12) . . . . ?
N3 N4 C6 C5 0.2(12) . . . . ?
O3 S1 O2 K1 32.5(10) . . . . ?
O3 S1 C19 F1 64.2(9) . . . . ?
O3 S1 C19 F2 -175.4(8) . . . . ?
O3 S1 C19 F3 -54.5(8) . . . . ?
C4 N3 N4 B1 175.2(9) . . . . ?
C4 N3 N4 C6 -0.7(11) . . . . ?
C4 C5 C6 N4 0.3(12) . . . . ?
N4 B1 N2 N1 -59.4(12) . . . . ?
N4 B1 N2 C3 122.2(11) . . . . ?
N4 B1 N6 N5 58.5(12) . . . . ?
N4 B1 N6 C9 -126.0(11) . . . . ?
N4 N3 C4 C5 0.9(11) . . . . ?
O4 S2 O5 K1 109.1(5) . . . . ?
O4 S2 C20 F4 -56.0(10) . . . . ?
O4 S2 C20 F5 64.2(9) . . . . ?
O4 S2 C20 F6 -177.5(9) . . . . ?
N5 N6 C9 C8 -1.1(12) . . . . ?
N5 C7 C8 C9 -0.1(13) . . . . ?
O5 S2 O4 Y1 -138.2(8) . . . . ?
O5 S2 C20 F4 -174.6(8) . . . . ?
O5 S2 C20 F5 -54.5(10) . . . . ?
O5 S2 C20 F6 63.8(11) . . . . ?
N6 B1 N2 N1 59.7(12) . . . . ?
N6 B1 N2 C3 -118.7(11) . . . . ?
N6 B1 N4 N3 -64.7(12) . . . . ?
N6 B1 N4 C6 110.4(11) . . . . ?
N6 N5 C7 C8 -0.5(12) . . . . ?
O6 S2 O4 Y1 -2.1(11) . . . . ?
O6 S2 O5 K1 -27.0(6) . . . . ?
O6 S2 C20 F4 64.1(9) . . . . ?
O6 S2 C20 F5 -175.7(8) . . . . ?
O6 S2 C20 F6 -57.4(11) . . . . ?
C7 N5 N6 B1 177.3(9) . . . . ?
C7 N5 N6 C9 1.0(11) . . . . ?
C7 C8 C9 N6 0.8(12) . . . . ?
N7 N8 C12 C11 0.5(13) . . . . ?
N7 C10 C11 C12 1.2(13) . . . . ?
O7 C23 C24 K1 -20.3(8) . . . . ?
O7 C23 C24 O8 -65.7(12) . . . . ?
N8 B2 N10 N9 -63.1(12) . . . . ?
N8 B2 N10 C15 118.8(12) . . . . ?
N8 B2 N12 N11 52.1(12) . . . . ?
N8 B2 N12 C18 -134.0(10) . . . . ?
N8 N7 C10 C11 -0.9(12) . . . . ?
O8 C25 C26 O9 64.8(12) . . . . ?
N9 N10 C15 C14 -0.6(12) . . . . ?
N9 C13 C14 C15 -1.3(12) . . . . ?
O9 C27 C28 O10 -61.9(14) . . . . ?
C10 N7 N8 B2 -179.6(9) . . . . ?
C10 N7 N8 C12 0.3(11) . . . . ?
C10 C11 C12 N8 -1.0(13) . . . . ?
N10 B2 N8 N7 63.6(12) . . . . ?
N10 B2 N8 C12 -116.3(11) . . . . ?
N10 B2 N12 N11 -68.0(12) . . . . ?
N10 B2 N12 C18 105.8(11) . . . . ?
N10 N9 C13 C14 1.0(11) . . . . ?
O10 C29 C30 O11 62.2(15) . . . . ?
N11 N12 C18 C17 -1.0(12) . . . . ?
N11 C16 C17 C18 0.3(12) . . . . ?
O11 C31 C32 O12 -64.9(13) . . . . ?
N12 B2 N8 N7 -56.2(12) . . . . ?
N12 B2 N8 C12 123.9(11) . . . . ?
N12 B2 N10 N9 57.9(12) . . . . ?
N12 B2 N10 C15 -120.2(11) . . . . ?
N12 N11 C16 C17 -0.8(11) . . . . ?
O12 C21 C22 O7 68.0(12) . . . . ?
C13 N9 N10 B2 -178.7(9) . . . . ?
C13 N9 N10 C15 -0.2(11) . . . . ?
C13 C14 C15 N10 1.2(12) . . . . ?
C16 N11 N12 B2 176.0(9) . . . . ?
C16 N11 N12 C18 1.1(11) . . . . ?
C16 C17 C18 N12 0.5(12) . . . . ?
C19 S1 O2 K1 144.5(8) . . . . ?
C20 S2 O4 Y1 108.7(10) . . . . ?
C20 S2 O5 K1 -139.5(5) . . . . ?
C21 O12 C32 C31 178.6(9) . . . . ?
C22 O7 C23 C24 -178.2(9) . . . . ?
C23 O7 C22 C21 179.4(10) . . . . ?
C24 O8 C25 C26 176.9(9) . . . . ?
C25 O8 C24 K1 121.9(9) . . . . ?
C25 O8 C24 C23 -172.8(10) . . . . ?
C26 O9 C27 C28 177.6(11) . . . . ?
C27 O9 C26 C25 -179.2(9) . . . . ?
C28 O10 C29 C30 170.4(11) . . . . ?
C29 O10 C28 C27 -170.7(12) . . . . ?
C30 O11 C31 C32 178.4(11) . . . . ?
C31 O11 C30 C29 176.9(12) . . . . ?
C32 O12 C21 C22 179.1(10) . . . . ?
K2 S4 O16 Y2 -66.3(13) . . . . ?
K2 S4 C52 F10 17.4(17) . . . . ?
K2 S4 C52 F11 -104.1(9) . . . . ?
K2 S4 C52 F12 136.5(7) . . . . ?
K2 O19 C54 C53 -27.1(12) . . . . ?
K2 O19 C55 C56 38.0(11) . . . . ?
K2 O20 C56 C55 56.5(9) . . . . ?
K2 O20 C57 C58 -59.9(10) . . . . ?
K2 O21 C58 C57 -33.8(10) . . . . ?
K2 O21 C59 C60 29.4(12) . . . . ?
K2 O22 C60 C59 65.9(9) . . . . ?
K2 O22 C61 C62 -58.4(11) . . . . ?
K2 O23 C62 C61 -37.6(13) . . . . ?
K2 O23 C63 C64 28.8(12) . . . . ?
K2 O24 C53 C54 -69.8(8) . . . . ?
K2 O24 C64 C63 65.6(9) . . . . ?
K2 C53 C54 O19 18.4(8) . . . . ?
Y2 N13 N14 B3 -9.5(12) . . . . ?
Y2 N13 N14 C35 169.0(7) . . . . ?
Y2 N13 C33 C34 -167.0(7) . . . . ?
Y2 N15 N16 B3 2.7(12) . . . . ?
Y2 N15 N16 C38 -175.0(6) . . . . ?
Y2 N15 C36 C37 173.5(7) . . . . ?
Y2 N17 N18 B3 -3.0(11) . . . . ?
Y2 N17 N18 C41 177.3(6) . . . . ?
Y2 N17 C39 C40 -178.4(6) . . . . ?
Y2 N19 N20 B4 -7.7(12) . . . . ?
Y2 N19 N20 C44 173.8(6) . . . . ?
Y2 N19 C42 C43 -173.5(7) . . . . ?
Y2 N21 N22 B4 -5.8(13) . . . . ?
Y2 N21 N22 C47 174.2(7) . . . . ?
Y2 N21 C45 C46 -173.1(7) . . . . ?
Y2 N23 N24 B4 1.3(12) . . . . ?
Y2 N23 N24 C50 -172.2(6) . . . . ?
Y2 N23 C48 C49 171.0(7) . . . . ?
B3 N14 C35 C34 177.4(10) . . . . ?
B3 N16 C38 C37 -175.8(10) . . . . ?
B3 N18 C41 C40 -178.6(9) . . . . ?
B4 N20 C44 C43 -178.2(10) . . . . ?
B4 N22 C47 C46 179.2(11) . . . . ?
B4 N24 C50 C49 -172.2(10) . . . . ?
N13 N14 C35 C34 -0.9(12) . . . . ?
N13 C33 C34 C35 -1.5(12) . . . . ?
O13 S3 O14 K2 -98.8(8) . . . . ?
O13 S3 C51 F7 -179.1(7) . . . . ?
O13 S3 C51 F8 62.7(8) . . . . ?
O13 S3 C51 F9 -56.6(9) . . . . ?
N14 B3 N16 N15 58.6(12) . . . . ?
N14 B3 N16 C38 -124.2(10) . . . . ?
N14 B3 N18 N17 -58.1(11) . . . . ?
N14 B3 N18 C41 121.6(10) . . . . ?
N14 N13 C33 C34 1.0(11) . . . . ?
O14 S3 O13 Y2 -9.1(12) . . . . ?
O14 S3 C51 F7 -59.6(9) . . . . ?
O14 S3 C51 F8 -177.9(7) . . . . ?
O14 S3 C51 F9 62.8(8) . . . . ?
N15 N16 C38 C37 1.8(12) . . . . ?
N15 C36 C37 C38 0.2(13) . . . . ?
O15 S3 O13 Y2 -147.2(10) . . . . ?
O15 S3 O14 K2 37.7(10) . . . . ?
O15 S3 C51 F7 62.8(9) . . . . ?
O15 S3 C51 F8 -55.5(8) . . . . ?
O15 S3 C51 F9 -174.8(7) . . . . ?
N16 B3 N14 N13 -54.0(12) . . . . ?
N16 B3 N14 C35 127.9(11) . . . . ?
N16 B3 N18 N17 61.9(10) . . . . ?
N16 B3 N18 C41 -118.4(10) . . . . ?
N16 N15 C36 C37 0.9(12) . . . . ?
O16 S4 O17 K2 -120.1(4) . . . . ?
O16 S4 O18 K2 118.1(4) . . . . ?
O16 S4 C52 F10 -176.8(11) . . . . ?
O16 S4 C52 F11 61.7(11) . . . . ?
O16 S4 C52 F12 -57.7(11) . . . . ?
N17 N18 C41 C40 1.1(11) . . . . ?
N17 C39 C40 C41 2.0(12) . . . . ?
O17 S4 O16 Y2 13.4(14) . . . . ?
O17 S4 O18 K2 -17.5(6) . . . . ?
O17 S4 C52 F10 -55.6(13) . . . . ?
O17 S4 C52 F11 -177.0(9) . . . . ?
O17 S4 C52 F12 63.6(11) . . . . ?
N18 B3 N14 N13 65.4(11) . . . . ?
N18 B3 N14 C35 -112.8(11) . . . . ?
N18 B3 N16 N15 -62.0(11) . . . . ?
N18 B3 N16 C38 115.2(10) . . . . ?
N18 N17 C39 C40 -1.4(11) . . . . ?
O18 S4 O16 Y2 -122.0(12) . . . . ?
O18 S4 O17 K2 14.3(5) . . . . ?
O18 S4 C52 F10 65.4(13) . . . . ?
O18 S4 C52 F11 -56.0(11) . . . . ?
O18 S4 C52 F12 -175.4(9) . . . . ?
N19 N20 C44 C43 0.1(12) . . . . ?
N19 C42 C43 C44 0.4(13) . . . . ?
O19 C55 C56 O20 -62.7(11) . . . . ?
N20 B4 N22 N21 61.5(13) . . . . ?
N20 B4 N22 C47 -118.5(12) . . . . ?
N20 B4 N24 N23 -61.3(12) . . . . ?
N20 B4 N24 C50 111.0(11) . . . . ?
N20 N19 C42 C43 -0.3(11) . . . . ?
O20 C57 C58 O21 64.7(11) . . . . ?
N21 N22 C47 C46 -0.8(13) . . . . ?
N21 C45 C46 C47 -0.5(14) . . . . ?
O21 C59 C60 O22 -66.2(12) . . . . ?
N22 B4 N20 N19 -53.7(12) . . . . ?
N22 B4 N20 C44 124.5(11) . . . . ?
N22 B4 N24 N23 59.9(12) . . . . ?
N22 B4 N24 C50 -127.8(10) . . . . ?
N22 N21 C45 C46 0.0(12) . . . . ?
O22 C61 C62 O23 64.0(13) . . . . ?
N23 N24 C50 C49 0.8(12) . . . . ?
N23 C48 C49 C50 0.0(13) . . . . ?
O23 C63 C64 O24 -64.3(12) . . . . ?
N24 B4 N20 N19 65.9(11) . . . . ?
N24 B4 N20 C44 -115.9(11) . . . . ?
N24 B4 N22 N21 -57.5(13) . . . . ?
N24 B4 N22 C47 122.5(11) . . . . ?
N24 N23 C48 C49 0.4(11) . . . . ?
O24 C53 C54 O19 67.7(11) . . . . ?
C33 N13 N14 B3 -178.5(9) . . . . ?
C33 N13 N14 C35 -0.1(11) . . . . ?
C33 C34 C35 N14 1.5(12) . . . . ?
C36 N15 N16 B3 176.1(9) . . . . ?
C36 N15 N16 C38 -1.6(11) . . . . ?
C36 C37 C38 N16 -1.2(13) . . . . ?
C39 N17 N18 B3 179.9(8) . . . . ?
C39 N17 N18 C41 0.2(10) . . . . ?
C39 C40 C41 N18 -1.8(12) . . . . ?
C42 N19 N20 B4 178.6(9) . . . . ?
C42 N19 N20 C44 0.1(11) . . . . ?
C42 C43 C44 N20 -0.3(13) . . . . ?
C45 N21 N22 B4 -179.5(10) . . . . ?
C45 N21 N22 C47 0.5(12) . . . . ?
C45 C46 C47 N22 0.8(14) . . . . ?
C48 N23 N24 B4 172.8(9) . . . . ?
C48 N23 N24 C50 -0.8(11) . . . . ?
C48 C49 C50 N24 -0.5(12) . . . . ?
C51 S3 O13 Y2 101.8(11) . . . . ?
C51 S3 O14 K2 150.6(8) . . . . ?
C52 S4 O16 Y2 127.1(13) . . . . ?
C52 S4 O17 K2 127.4(5) . . . . ?
C52 S4 O18 K2 -131.4(5) . . . . ?
C53 O24 C64 C63 178.6(9) . . . . ?
C54 O19 C55 C56 -174.4(9) . . . . ?
C55 O19 C54 C53 -175.1(10) . . . . ?
C56 O20 C57 C58 177.0(9) . . . . ?
C57 O20 C56 C55 177.6(9) . . . . ?
C58 O21 C59 C60 175.4(9) . . . . ?
C59 O21 C58 C57 178.3(9) . . . . ?
C60 O22 C61 C62 -174.8(10) . . . . ?
C61 O22 C60 C59 -173.8(10) . . . . ?
C62 O23 C63 C64 -176.4(10) . . . . ?
C63 O23 C62 C61 167.8(11) . . . . ?
C64 O24 C53 K2 -115.7(8) . . . . ?
C64 O24 C53 C54 174.5(9) . . . . ?
C65 C66 C67 C68 -4(4) . . . . ?
C66 C65 C70 C69 -7(4) . . . . ?
C66 C67 C68 C69 -1(4) . . . . ?
C67 C68 C69 C70 2(4) . . . . ?
C68 C69 C70 C65 1(4) . . . . ?
C68 C91 C92 C93 -1(10) . . . . ?
C70 C65 C66 C67 8(4) . . . . ?
C70 C65 C66 C71 -175(2) . . . . ?
C71 C66 C67 C68 179(2) . . . . ?
C91 C68 C95 C94 -8(12) . . . . ?
C91 C68 C95 C96 177(5) . . . . ?
C91 C92 C93 C94 16(12) . . . . ?
C92 C93 C94 C95 -24(13) . . . . ?
C93 C94 C95 C68 19(14) . . . . ?
C93 C94 C95 C96 -168(11) . . . . ?
C95 C68 C91 C92 -3(9) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C73 C72 C77 C76 3(2) . . . . ?
C73 C74 C75 C76 2(3) . . . . ?
C74 C75 C76 C77 0(3) . . . . ?
C75 C76 C77 C72 -2(2) . . . . ?
C77 C72 C73 C74 -1(2) . . . . ?
C78 C72 C73 C74 176.9(15) . . . . ?
C78 C72 C77 C76 -175.2(15) . . . . ?
C79 C80 C81 C82 172(3) . . . . ?
C79 C80 C85 C83 -172(3) . . . . ?
C80 C81 C82 C84 -3(4) . . . . ?
C80 C86 C87 C88 -41(11) . . . . ?
C81 C80 C85 C83 0(4) . . . . ?
C81 C82 C84 C83 7(4) . . . . ?
C84 C83 C85 C80 2(4) . . . . ?
C85 C80 C81 C82 0(4) . . . . ?
C85 C83 C84 C82 -6(4) . . . . ?
C86 C80 C89 C82 9(9) . . . . ?
C86 C87 C88 C82 24(13) . . . . ?
C88 C82 C89 C80 -21(9) . . . . ?
C89 C80 C86 C87 27(9) . . . . ?
C89 C82 C88 C87 2(11) . . . . ?
C90 C80 C86 C87 -164(7) . . . . ?
C90 C80 C89 C82 -160(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
