# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jd01-2
_database_code_depnum_ccdc_archive 'CCDC 2120929'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H45 N12 Y'
_chemical_formula_sum            'C57 H45 N12 Y'
_chemical_formula_weight         986.96
_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'
N N 0.0061 0.0033 '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                   12.7048(6)
_cell_length_b                   13.1743(5)
_cell_length_c                   15.8425(7)
_cell_angle_alpha                97.320(3)
_cell_angle_beta                 91.965(3)
_cell_angle_gamma                116.855(3)
_cell_volume                     2333.74(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22215
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      1.76
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.7358
_exptl_absorpt_correction_T_min  0.5319
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.264
_diffrn_reflns_theta_min         1.755
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9750
_reflns_number_total             12535
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018))
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.023
_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)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C51(H51), C5(H5), C39(H39), C29(H29), C57(H57), C11(H11), C38(H38),
 C17(H17), C21(H21), C8(H8), C12(H12), C18(H18), C33(H33), C19(H19), C6(H6),
 C13(H13), C48(H48), C27(H27), C37(H37), C23(H23), C41(H41), C53(H53), C9(H9),
 C15(H15), C24(H24), C35(H35), C20(H20), C45(H45), C43(H43), C50(H50), C26(H26),
  C42(H42), C14(H14), C49(H49), C30(H30), C25(H25), C36(H36), C56(H56), C7(H7),
 C54(H54), C44(H44), C31(H31), C32(H32), C55(H55)
;
_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
Y Y 0.29155(2) 0.23474(2) 0.26210(2) 0.02367(6) Uani 1 1 d . . . . .
N6 N 0.47106(14) 0.40100(13) 0.14768(10) 0.0266(3) Uani 1 1 d . . . . .
N11 N 0.36830(14) 0.41591(13) 0.41618(10) 0.0266(3) Uani 1 1 d . . . . .
N9 N 0.47212(14) 0.27675(12) 0.33857(9) 0.0249(3) Uani 1 1 d . . . . .
N10 N 0.53031(14) 0.39036(13) 0.35714(10) 0.0257(3) Uani 1 1 d . . . . .
N7 N 0.47202(14) 0.21837(13) 0.13119(10) 0.0261(3) Uani 1 1 d . . . . .
N4 N 0.09810(14) 0.22996(13) 0.25929(10) 0.0258(3) Uani 1 1 d . . . . .
N5 N 0.35720(14) 0.35936(13) 0.15812(10) 0.0258(3) Uani 1 1 d . . . . .
N3 N -0.00723(14) 0.14740(13) 0.23070(10) 0.0268(3) Uani 1 1 d . . . . .
N12 N 0.29131(14) 0.30710(13) 0.40773(10) 0.0254(3) Uani 1 1 d . . . . .
N8 N 0.35927(14) 0.15970(13) 0.14232(10) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.03901(14) -0.01336(13) 0.22739(10) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.14765(14) 0.04827(13) 0.26522(10) 0.0256(3) Uani 1 1 d . . . . .
C46 C 0.54660(16) 0.22413(15) 0.34940(11) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.52580(17) 0.33459(16) 0.15050(11) 0.0261(4) Uani 1 1 d . . . . .
C28 C 0.30812(18) 0.42791(16) 0.12654(12) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.46913(17) 0.45087(15) 0.37650(12) 0.0261(4) Uani 1 1 d . . . . .
C1 C -0.02581(17) 0.03734(15) 0.20530(12) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.09227(17) 0.33084(16) 0.30032(12) 0.0269(4) Uani 1 1 d . . . . .
C52 C 0.20347(17) 0.28551(16) 0.46655(12) 0.0274(4) Uani 1 1 d . . . . .
C47 C 0.51297(18) 0.11480(16) 0.30351(12) 0.0290(4) Uani 1 1 d . . . . .
H47 H 0.442288 0.077716 0.265300 0.035 Uiso 1 1 calc R U . . .
C22 C 0.65673(17) 0.39355(17) 0.15486(12) 0.0287(4) Uani 1 1 d . . . . .
C4 C -0.14527(17) -0.04265(16) 0.15957(12) 0.0275(4) Uani 1 1 d . . . . .
C34 C 0.30734(18) 0.04678(15) 0.09337(11) 0.0273(4) Uani 1 1 d . . . . .
C51 C 0.64881(18) 0.27606(16) 0.40654(13) 0.0299(4) Uani 1 1 d . . . . .
H51 H 0.672503 0.350505 0.438273 0.036 Uiso 1 1 calc R U . . .
C5 C -0.23906(18) -0.01509(17) 0.16138(13) 0.0311(4) Uani 1 1 d . . . . .
H5 H -0.227384 0.056763 0.191812 0.037 Uiso 1 1 calc R U . . .
C40 C 0.53133(17) 0.57541(16) 0.37110(12) 0.0278(4) Uani 1 1 d . . . . .
C39 C 0.18789(18) -0.00310(17) 0.06428(12) 0.0304(4) Uani 1 1 d . . . . .
H39 H 0.143467 0.037650 0.077269 0.037 Uiso 1 1 calc R U . . .
C29 C 0.18799(19) 0.37213(18) 0.09568(13) 0.0332(4) Uani 1 1 d . . . . .
H29 H 0.143305 0.291020 0.092377 0.040 Uiso 1 1 calc R U . . .
C57 C 0.10711(18) 0.17522(17) 0.45648(13) 0.0317(4) Uani 1 1 d . . . . .
H57 H 0.102836 0.116455 0.412880 0.038 Uiso 1 1 calc R U . . .
C11 C 0.19105(18) 0.43745(16) 0.30337(12) 0.0291(4) Uani 1 1 d . . . . .
H11 H 0.258798 0.441936 0.277095 0.035 Uiso 1 1 calc R U . . .
C16 C 0.19291(16) -0.02259(15) 0.29738(12) 0.0260(4) Uani 1 1 d . . . . .
C38 C 0.1333(2) -0.11285(18) 0.01607(13) 0.0378(5) Uani 1 1 d . . . . .
H38 H 0.051492 -0.147133 -0.004178 0.045 Uiso 1 1 calc R U . . .
C17 C 0.17766(18) -0.12545(16) 0.24915(13) 0.0301(4) Uani 1 1 d . . . . .
H17 H 0.132612 -0.152341 0.194686 0.036 Uiso 1 1 calc R U . . .
C21 C 0.25893(18) 0.01598(16) 0.37715(13) 0.0295(4) Uani 1 1 d . . . . .
H21 H 0.270518 0.086468 0.409957 0.035 Uiso 1 1 calc R U . . .
C8 C -0.27537(19) -0.22491(17) 0.07183(13) 0.0349(5) Uani 1 1 d . . . . .
H8 H -0.287749 -0.296944 0.041273 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1916(2) 0.53711(17) 0.34434(13) 0.0341(4) Uani 1 1 d . . . . .
H12 H 0.259484 0.609548 0.346183 0.041 Uiso 1 1 calc R U . . .
C18 C 0.22846(19) -0.18831(17) 0.28095(14) 0.0350(4) Uani 1 1 d . . . . .
H18 H 0.218654 -0.258003 0.247884 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3728(2) 0.54643(18) 0.13168(15) 0.0375(5) Uani 1 1 d . . . . .
H33 H 0.454764 0.584639 0.151883 0.045 Uiso 1 1 calc R U . . .
C19 C 0.29356(19) -0.15004(17) 0.36079(14) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.328120 -0.193431 0.382342 0.044 Uiso 1 1 calc R U . . .
C6 C -0.34912(19) -0.09204(19) 0.11902(13) 0.0359(4) Uani 1 1 d . . . . .
H6 H -0.412494 -0.072480 0.120625 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0936(2) 0.53072(18) 0.38235(14) 0.0384(5) Uani 1 1 d . . . . .
H13 H 0.093194 0.599118 0.409532 0.046 Uiso 1 1 calc R U . . .
C48 C 0.58268(19) 0.05999(17) 0.31355(13) 0.0327(4) Uani 1 1 d . . . . .
H48 H 0.560514 -0.013758 0.281161 0.039 Uiso 1 1 calc R U . . .
C27 C 0.72076(19) 0.33554(19) 0.17389(13) 0.0338(4) Uani 1 1 d . . . . .
H27 H 0.680155 0.257022 0.181248 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1983(2) -0.17226(18) -0.00244(14) 0.0426(5) Uani 1 1 d . . . . .
H37 H 0.160655 -0.247592 -0.034911 0.051 Uiso 1 1 calc R U . . .
C23 C 0.71893(19) 0.50863(18) 0.14387(14) 0.0360(5) Uani 1 1 d . . . . .
H23 H 0.676772 0.549124 0.129656 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6189(2) 0.61497(17) 0.31586(13) 0.0359(5) Uani 1 1 d . . . . .
H41 H 0.638323 0.561967 0.282253 0.043 Uiso 1 1 calc R U . . .
C53 C 0.20825(19) 0.37114(17) 0.53063(12) 0.0318(4) Uani 1 1 d . . . . .
H53 H 0.273174 0.446422 0.537975 0.038 Uiso 1 1 calc R U . . .
C9 C -0.16437(18) -0.14834(17) 0.11363(13) 0.0316(4) Uani 1 1 d . . . . .
H9 H -0.101026 -0.167889 0.110997 0.038 Uiso 1 1 calc R U . . .
C15 C -0.00593(19) 0.32452(17) 0.34039(13) 0.0324(4) Uani 1 1 d . . . . .
H15 H -0.073345 0.252164 0.339927 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8415(2) 0.5640(2) 0.15354(16) 0.0466(6) Uani 1 1 d . . . . .
H24 H 0.882758 0.642736 0.146821 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3726(2) -0.01316(17) 0.07381(13) 0.0329(4) Uani 1 1 d . . . . .
H35 H 0.454633 0.021031 0.093227 0.040 Uiso 1 1 calc R U . . .
C20 C 0.30788(19) -0.04874(17) 0.40873(13) 0.0335(4) Uani 1 1 d . . . . .
H20 H 0.351497 -0.023074 0.463699 0.040 Uiso 1 1 calc R U . . .
C45 C 0.50300(19) 0.65372(17) 0.41944(14) 0.0352(4) Uani 1 1 d . . . . .
H45 H 0.442889 0.627847 0.457064 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6493(2) 0.80785(19) 0.35779(17) 0.0504(6) Uani 1 1 d . . . . .
H43 H 0.689490 0.887399 0.353243 0.060 Uiso 1 1 calc R U . . .
C50 C 0.71570(19) 0.21966(18) 0.41718(14) 0.0353(4) Uani 1 1 d . . . . .
H50 H 0.784577 0.254965 0.457163 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8442(2) 0.3925(2) 0.18213(14) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.887569 0.352392 0.194374 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6779(2) 0.73095(19) 0.30941(16) 0.0458(6) Uani 1 1 d . . . . .
H42 H 0.737901 0.757426 0.271767 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0042(2) 0.42558(19) 0.38117(14) 0.0388(5) Uani 1 1 d . . . . .
H14 H -0.070963 0.421922 0.408407 0.047 Uiso 1 1 calc R U . . .
C49 C 0.6838(2) 0.11210(18) 0.37027(14) 0.0368(5) Uani 1 1 d . . . . .
H49 H 0.731317 0.074469 0.377175 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1344(2) 0.4361(2) 0.06989(15) 0.0412(5) Uani 1 1 d . . . . .
H30 H 0.053142 0.398202 0.047783 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9042(2) 0.5073(2) 0.17260(15) 0.0454(6) Uani 1 1 d . . . . .
H25 H 0.988475 0.546347 0.179281 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3170(2) -0.12273(18) 0.02594(14) 0.0404(5) Uani 1 1 d . . . . .
H36 H 0.361039 -0.163782 0.012670 0.048 Uiso 1 1 calc R U . . .
C56 C 0.0177(2) 0.15167(19) 0.51027(14) 0.0390(5) Uani 1 1 d . . . . .
H56 H -0.047313 0.076493 0.503683 0.047 Uiso 1 1 calc R U . . .
C7 C -0.36794(19) -0.19718(18) 0.07432(13) 0.0362(5) Uani 1 1 d . . . . .
H7 H -0.443844 -0.249756 0.045626 0.043 Uiso 1 1 calc R U . . .
C54 C 0.1179(2) 0.3459(2) 0.58349(14) 0.0393(5) Uani 1 1 d . . . . .
H54 H 0.121504 0.404207 0.627225 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5629(2) 0.76996(19) 0.41255(17) 0.0464(6) Uani 1 1 d . . . . .
H44 H 0.544007 0.823551 0.445917 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1979(2) 0.5537(2) 0.07608(17) 0.0476(6) Uani 1 1 d . . . . .
H31 H 0.160383 0.597129 0.059169 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3166(2) 0.6086(2) 0.10702(17) 0.0465(6) Uani 1 1 d . . . . .
H32 H 0.360247 0.689980 0.111453 0.056 Uiso 1 1 calc R U . . .
C55 C 0.0227(2) 0.2369(2) 0.57327(14) 0.0411(5) Uani 1 1 d . . . . .
H55 H -0.039192 0.220648 0.609472 0.049 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
Y N11 2.9758(15) . ?
Y N9 2.3513(16) . ?
Y N4 2.4287(16) . ?
Y N5 2.3771(16) . ?
Y N12 2.3821(15) . ?
Y N8 2.3918(15) . ?
Y N1 2.3150(15) . ?
Y C3 3.0138(18) . ?
N6 N5 1.320(2) . ?
N6 C2 1.345(2) . ?
N11 N12 1.306(2) . ?
N11 C3 1.358(2) . ?
N9 N10 1.322(2) . ?
N9 C46 1.420(2) . ?
N10 C3 1.359(2) . ?
N7 N8 1.316(2) . ?
N7 C2 1.351(2) . ?
N4 N3 1.303(2) . ?
N4 C10 1.438(2) . ?
N5 C28 1.434(2) . ?
N3 C1 1.362(2) . ?
N12 C52 1.431(2) . ?
N8 C34 1.426(2) . ?
N2 N1 1.315(2) . ?
N2 C1 1.336(2) . ?
N1 C16 1.431(2) . ?
C46 C47 1.393(2) . ?
C46 C51 1.390(3) . ?
C2 C22 1.479(3) . ?
C28 C29 1.397(3) . ?
C28 C33 1.387(3) . ?
C3 C40 1.481(3) . ?
C1 C4 1.491(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.393(3) . ?
C52 C57 1.399(3) . ?
C52 C53 1.396(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C22 C27 1.393(3) . ?
C22 C23 1.396(3) . ?
C4 C5 1.394(3) . ?
C4 C9 1.397(3) . ?
C34 C39 1.386(3) . ?
C34 C35 1.398(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C40 C41 1.391(3) . ?
C40 C45 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C16 C17 1.395(2) . ?
C16 C21 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C7 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.375(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(3) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C20 H20 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.378(4) . ?
C43 C44 1.374(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(4) . ?
C42 H42 0.9500 . ?
C14 H14 0.9500 . ?
C49 H49 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.374(3) . ?
C25 H25 0.9500 . ?
C36 H36 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.381(3) . ?
C7 H7 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.382(3) . ?
C44 H44 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C55 H55 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
N11 Y C3 26.20(5) . . ?
N9 Y N11 64.38(5) . . ?
N9 Y N4 149.67(5) . . ?
N9 Y N5 101.62(5) . . ?
N9 Y N12 70.85(5) . . ?
N9 Y N8 86.57(5) . . ?
N9 Y C3 49.21(5) . . ?
N4 Y N11 87.92(5) . . ?
N4 Y C3 109.08(5) . . ?
N5 Y N11 97.60(5) . . ?
N5 Y N4 93.72(5) . . ?
N5 Y N12 121.32(5) . . ?
N5 Y N8 66.72(5) . . ?
N5 Y C3 81.01(5) . . ?
N12 Y N11 25.23(5) . . ?
N12 Y N4 78.82(5) . . ?
N12 Y N8 156.94(6) . . ?
N12 Y C3 49.25(5) . . ?
N8 Y N11 144.15(5) . . ?
N8 Y N4 123.67(5) . . ?
N8 Y C3 118.16(5) . . ?
N1 Y N11 121.23(5) . . ?
N1 Y N9 112.05(5) . . ?
N1 Y N4 70.75(5) . . ?
N1 Y N5 136.45(5) . . ?
N1 Y N12 96.01(5) . . ?
N1 Y N8 88.01(5) . . ?
N1 Y C3 142.23(5) . . ?
N5 N6 C2 120.38(16) . . ?
N12 N11 Y 51.04(9) . . ?
N12 N11 C3 121.19(15) . . ?
C3 N11 Y 78.46(10) . . ?
N10 N9 Y 105.67(11) . . ?
N10 N9 C46 112.44(15) . . ?
C46 N9 Y 138.96(11) . . ?
N9 N10 C3 119.32(16) . . ?
N8 N7 C2 119.37(15) . . ?
N3 N4 Y 131.16(11) . . ?
N3 N4 C10 111.23(15) . . ?
C10 N4 Y 117.47(11) . . ?
N6 N5 Y 115.20(12) . . ?
N6 N5 C28 111.17(15) . . ?
C28 N5 Y 129.79(12) . . ?
N4 N3 C1 121.27(16) . . ?
N11 N12 Y 103.73(11) . . ?
N11 N12 C52 112.60(14) . . ?
C52 N12 Y 135.28(12) . . ?
N7 N8 Y 116.51(11) . . ?
N7 N8 C34 111.51(15) . . ?
C34 N8 Y 129.74(12) . . ?
N1 N2 C1 120.81(15) . . ?
N2 N1 Y 132.78(12) . . ?
N2 N1 C16 111.66(14) . . ?
C16 N1 Y 113.69(11) . . ?
C47 C46 N9 118.51(16) . . ?
C51 C46 N9 122.19(16) . . ?
C51 C46 C47 119.24(17) . . ?
N6 C2 N7 125.09(17) . . ?
N6 C2 C22 116.67(17) . . ?
N7 C2 C22 116.58(16) . . ?
C29 C28 N5 117.36(17) . . ?
C33 C28 N5 122.45(18) . . ?
C33 C28 C29 120.01(19) . . ?
N11 C3 Y 75.34(10) . . ?
N11 C3 N10 126.78(17) . . ?
N11 C3 C40 115.48(16) . . ?
N10 C3 Y 76.04(10) . . ?
N10 C3 C40 116.34(17) . . ?
C40 C3 Y 136.19(12) . . ?
N3 C1 C4 114.94(16) . . ?
N2 C1 N3 129.05(17) . . ?
N2 C1 C4 114.99(16) . . ?
C11 C10 N4 118.23(17) . . ?
C11 C10 C15 119.40(17) . . ?
C15 C10 N4 122.28(17) . . ?
C57 C52 N12 118.05(16) . . ?
C53 C52 N12 122.52(17) . . ?
C53 C52 C57 119.38(18) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.07(18) . . ?
C48 C47 H47 120.0 . . ?
C27 C22 C2 119.91(18) . . ?
C27 C22 C23 118.62(19) . . ?
C23 C22 C2 121.42(18) . . ?
C5 C4 C1 121.82(17) . . ?
C5 C4 C9 118.78(18) . . ?
C9 C4 C1 119.40(18) . . ?
C39 C34 N8 117.65(17) . . ?
C39 C34 C35 119.95(17) . . ?
C35 C34 N8 122.40(18) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.04(18) . . ?
C50 C51 H51 120.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.23(18) . . ?
C6 C5 H5 119.9 . . ?
C41 C40 C3 119.50(17) . . ?
C45 C40 C3 121.33(19) . . ?
C45 C40 C41 119.16(18) . . ?
C34 C39 H39 120.1 . . ?
C34 C39 C38 119.84(19) . . ?
C38 C39 H39 120.1 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C52 C57 H57 120.0 . . ?
C56 C57 C52 119.94(18) . . ?
C56 C57 H57 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.68(19) . . ?
C12 C11 H11 119.7 . . ?
C17 C16 N1 121.73(17) . . ?
C21 C16 N1 118.53(16) . . ?
C21 C16 C17 119.65(17) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H38 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.79(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.92(17) . . ?
C20 C21 H21 120.0 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.49(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.42(18) . . ?
C19 C18 H18 119.8 . . ?
C28 C33 H33 120.3 . . ?
C28 C33 C32 119.3(2) . . ?
C32 C33 H33 120.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.76(19) . . ?
C20 C19 H19 120.1 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.30(18) . . ?
C14 C13 H13 119.8 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.27(18) . . ?
C49 C48 H48 119.9 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.37(19) . . ?
C36 C37 H37 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(2) . . ?
C54 C53 H53 120.1 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.35(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C15 H15 120.4 . . ?
C10 C15 C14 119.24(19) . . ?
C14 C15 H15 120.4 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.45(19) . . ?
C19 C20 H20 119.8 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.3(2) . . ?
C51 C50 H50 119.6 . . ?
C51 C50 C49 120.76(19) . . ?
C49 C50 H50 119.6 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C48 C49 C50 119.59(19) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.4(2) . . ?
C55 C56 H56 119.8 . . ?
C8 C7 C6 119.37(19) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.73(19) . . ?
C55 C54 H54 119.6 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C56 C55 C54 119.8(2) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?

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
Y N11 N12 C52 -153.36(17) . . . . ?
Y N11 C3 N10 -59.53(17) . . . . ?
Y N11 C3 C40 134.56(15) . . . . ?
Y N9 N10 C3 36.33(18) . . . . ?
Y N9 C46 C47 1.0(3) . . . . ?
Y N9 C46 C51 -176.39(15) . . . . ?
Y N4 N3 C1 8.9(3) . . . . ?
Y N4 C10 C11 29.3(2) . . . . ?
Y N4 C10 C15 -147.41(16) . . . . ?
Y N5 C28 C29 -52.9(2) . . . . ?
Y N5 C28 C33 122.21(19) . . . . ?
Y N12 C52 C57 29.9(3) . . . . ?
Y N12 C52 C53 -147.43(16) . . . . ?
Y N8 C34 C39 48.7(2) . . . . ?
Y N8 C34 C35 -131.81(17) . . . . ?
Y N1 C16 C17 -122.47(16) . . . . ?
Y N1 C16 C21 54.2(2) . . . . ?
Y C3 C40 C41 -70.4(3) . . . . ?
Y C3 C40 C45 108.8(2) . . . . ?
N6 N5 C28 C29 150.60(16) . . . . ?
N6 N5 C28 C33 -34.3(2) . . . . ?
N6 C2 C22 C27 168.07(17) . . . . ?
N6 C2 C22 C23 -9.2(3) . . . . ?
N11 N12 C52 C57 171.65(17) . . . . ?
N11 N12 C52 C53 -5.7(3) . . . . ?
N11 C3 C40 C41 -165.63(18) . . . . ?
N11 C3 C40 C45 13.6(3) . . . . ?
N9 N10 C3 Y -27.29(14) . . . . ?
N9 N10 C3 N11 31.9(3) . . . . ?
N9 N10 C3 C40 -162.26(16) . . . . ?
N9 C46 C47 C48 -178.97(17) . . . . ?
N9 C46 C51 C50 177.50(19) . . . . ?
N10 N9 C46 C47 -155.85(17) . . . . ?
N10 N9 C46 C51 26.8(2) . . . . ?
N10 C3 C40 C41 26.9(3) . . . . ?
N10 C3 C40 C45 -153.87(18) . . . . ?
N7 N8 C34 C39 -149.17(17) . . . . ?
N7 N8 C34 C35 30.3(2) . . . . ?
N7 C2 C22 C27 -25.8(3) . . . . ?
N7 C2 C22 C23 156.94(18) . . . . ?
N4 N3 C1 N2 23.0(3) . . . . ?
N4 N3 C1 C4 -169.29(16) . . . . ?
N4 C10 C11 C12 -178.06(17) . . . . ?
N4 C10 C15 C14 178.08(19) . . . . ?
N5 N6 C2 N7 26.6(3) . . . . ?
N5 N6 C2 C22 -168.63(15) . . . . ?
N5 C28 C29 C30 175.61(18) . . . . ?
N5 C28 C33 C32 -174.1(2) . . . . ?
N3 N4 C10 C11 -154.50(17) . . . . ?
N3 N4 C10 C15 28.8(2) . . . . ?
N3 C1 C4 C5 -15.0(3) . . . . ?
N3 C1 C4 C9 165.07(18) . . . . ?
N12 N11 C3 Y 29.11(15) . . . . ?
N12 N11 C3 N10 -30.4(3) . . . . ?
N12 N11 C3 C40 163.67(16) . . . . ?
N12 C52 C57 C56 -177.72(18) . . . . ?
N12 C52 C53 C54 177.44(18) . . . . ?
N8 N7 C2 N6 -28.2(3) . . . . ?
N8 N7 C2 C22 167.01(16) . . . . ?
N8 C34 C39 C38 179.78(18) . . . . ?
N8 C34 C35 C36 -179.98(19) . . . . ?
N2 N1 C16 C17 44.0(2) . . . . ?
N2 N1 C16 C21 -139.33(17) . . . . ?
N2 C1 C4 C5 154.49(18) . . . . ?
N2 C1 C4 C9 -25.4(3) . . . . ?
N1 N2 C1 N3 -14.8(3) . . . . ?
N1 N2 C1 C4 177.46(16) . . . . ?
N1 C16 C17 C18 176.53(18) . . . . ?
N1 C16 C21 C20 -177.57(18) . . . . ?
C46 N9 N10 C3 -159.22(16) . . . . ?
C46 C47 C48 C49 1.5(3) . . . . ?
C46 C51 C50 C49 1.3(3) . . . . ?
C2 N6 N5 Y 38.26(19) . . . . ?
C2 N6 N5 C28 -161.54(16) . . . . ?
C2 N7 N8 Y -35.2(2) . . . . ?
C2 N7 N8 C34 160.13(16) . . . . ?
C2 C22 C27 C26 -176.89(18) . . . . ?
C2 C22 C23 C24 175.92(19) . . . . ?
C28 C29 C30 C31 -1.3(3) . . . . ?
C28 C33 C32 C31 -1.2(4) . . . . ?
C3 N11 N12 Y -37.80(18) . . . . ?
C3 N11 N12 C52 168.84(16) . . . . ?
C3 C40 C41 C42 179.7(2) . . . . ?
C3 C40 C45 C44 -179.8(2) . . . . ?
C1 N2 N1 Y -27.7(2) . . . . ?
C1 N2 N1 C16 169.21(16) . . . . ?
C1 C4 C5 C6 -179.23(18) . . . . ?
C1 C4 C9 C8 178.89(18) . . . . ?
C10 N4 N3 C1 -166.55(17) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C10 C15 C14 C13 -0.3(3) . . . . ?
C52 C57 C56 C55 0.6(3) . . . . ?
C52 C53 C54 C55 -0.3(3) . . . . ?
C47 C46 C51 C50 0.1(3) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C22 C27 C26 C25 0.8(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C34 C39 C38 C37 0.3(3) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C51 C46 C47 C48 -1.5(3) . . . . ?
C51 C50 C49 C48 -1.3(3) . . . . ?
C5 C4 C9 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C40 C45 C44 C43 0.5(4) . . . . ?
C39 C34 C35 C36 -0.5(3) . . . . ?
C39 C38 C37 C36 -0.6(3) . . . . ?
C29 C28 C33 C32 0.9(3) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C57 C52 C53 C54 0.2(3) . . . . ?
C57 C56 C55 C54 -0.8(4) . . . . ?
C11 C10 C15 C14 1.4(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C16 C21 C20 C19 1.3(3) . . . . ?
C38 C37 C36 C35 0.4(3) . . . . ?
C17 C16 C21 C20 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C21 C16 C17 C18 -0.1(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C33 C28 C29 C30 0.4(3) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
C27 C26 C25 C24 -1.1(3) . . . . ?
C23 C22 C27 C26 0.4(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C41 C40 C45 C44 -0.6(3) . . . . ?
C53 C52 C57 C56 -0.3(3) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
C9 C8 C7 C6 0.0(3) . . . . ?
C15 C10 C11 C12 -1.2(3) . . . . ?
C35 C34 C39 C38 0.3(3) . . . . ?
C45 C40 C41 C42 0.5(3) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C7 C8 C9 C4 0.7(3) . . . . ?
C44 C43 C42 C41 0.3(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_jd009
_database_code_depnum_ccdc_archive 'CCDC 2120930'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H45 N12 Sm'
_chemical_formula_sum            'C57 H45 N12 Sm'
_chemical_formula_weight         1048.40
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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                   12.7070(9)
_cell_length_b                   13.1135(10)
_cell_length_c                   15.8352(9)
_cell_angle_alpha                97.146(6)
_cell_angle_beta                 92.198(5)
_cell_angle_gamma                116.609(6)
_cell_volume                     2327.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34659
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      1.76
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.4265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1066
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 4 0.0720
0 1 -4 0.0770
-1 -3 -1 0.0320
0 7 2 0.0450
5 -3 -1 0.1010
-1 1 -2 0.0870
-5 3 1 0.1470

_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.410
_diffrn_reflns_theta_min         1.759
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details      
;
 428 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10797
_reflns_number_total             12300
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.122
_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     631
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.035
_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)+(0.0453P)²+0.9852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
;
_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
Sm Sm 0.70703(2) 0.76401(2) 0.73805(2) 0.01287(4) Uani 1 1 d . . . . .
N1 N 0.90776(17) 0.77331(16) 0.74107(12) 0.0149(4) Uani 1 1 d . . . . .
N2 N 1.01338(16) 0.85542(17) 0.76864(12) 0.0157(4) Uani 1 1 d . . . . .
N3 N 0.96604(16) 1.01621(17) 0.77391(12) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.85767(16) 0.95410(17) 0.73576(12) 0.0144(4) Uani 1 1 d . . . . .
N5 N 0.63862(17) 0.84073(17) 0.86075(12) 0.0157(4) Uani 1 1 d . . . . .
N6 N 0.52632(17) 0.78164(17) 0.87030(12) 0.0157(4) Uani 1 1 d . . . . .
N7 N 0.52820(17) 0.59829(17) 0.85591(12) 0.0160(4) Uani 1 1 d . . . . .
N8 N 0.64227(17) 0.64087(17) 0.84782(12) 0.0155(4) Uani 1 1 d . . . . .
N9 N 0.52521(16) 0.72415(17) 0.65674(12) 0.0145(4) Uani 1 1 d . . . . .
N10 N 0.46918(17) 0.61094(17) 0.63924(12) 0.0149(4) Uani 1 1 d . . . . .
N11 N 0.63311(17) 0.58612(17) 0.58268(12) 0.0152(4) Uani 1 1 d . . . . .
N12 N 0.70834(16) 0.69465(17) 0.58835(12) 0.0150(4) Uani 1 1 d . . . . .
C1 C 1.03156(19) 0.9650(2) 0.79496(14) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.4735(2) 0.6655(2) 0.85119(14) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.53221(19) 0.55115(19) 0.62186(14) 0.0147(4) Uani 1 1 d . . . . .
C4 C 1.1504(2) 1.0449(2) 0.84051(14) 0.0161(4) Uani 1 1 d . . . . .
C5 C 1.1696(2) 1.1502(2) 0.88748(15) 0.0189(5) Uani 1 1 d . . . . .
H5 H 1.106135 1.169665 0.890861 0.023 Uiso 1 1 calc R . . . .
C6 C 1.2803(2) 1.2267(2) 0.92925(15) 0.0212(5) Uani 1 1 d . . . . .
H6 H 1.292341 1.298506 0.960382 0.025 Uiso 1 1 calc R . . . .
C7 C 1.3737(2) 1.1991(2) 0.92585(15) 0.0215(5) Uani 1 1 d . . . . .
H7 H 1.449558 1.251397 0.954584 0.026 Uiso 1 1 calc R . . . .
C8 C 1.3550(2) 1.0946(2) 0.88021(16) 0.0222(5) Uani 1 1 d . . . . .
H8 H 1.418669 1.075395 0.877535 0.027 Uiso 1 1 calc R . . . .
C9 C 1.2443(2) 1.0170(2) 0.83801(15) 0.0186(4) Uani 1 1 d . . . . .
H9 H 1.232662 0.944993 0.807488 0.022 Uiso 1 1 calc R . . . .
C10 C 0.81026(19) 1.02439(19) 0.70438(15) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.7426(2) 0.9849(2) 0.62520(15) 0.0177(4) Uani 1 1 d . . . . .
H11 H 0.731264 0.914233 0.592539 0.021 Uiso 1 1 calc R . . . .
C12 C 0.6915(2) 1.0490(2) 0.59374(16) 0.0198(5) Uani 1 1 d . . . . .
H12 H 0.646391 1.022581 0.539256 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7064(2) 1.1510(2) 0.64191(17) 0.0215(5) Uani 1 1 d . . . . .
H13 H 0.671213 1.194452 0.620580 0.026 Uiso 1 1 calc R . . . .
C14 C 0.7728(2) 1.1899(2) 0.72154(16) 0.0206(5) Uani 1 1 d . . . . .
H14 H 0.781774 1.259435 0.754706 0.025 Uiso 1 1 calc R . . . .
C15 C 0.8260(2) 1.1282(2) 0.75296(15) 0.0184(4) Uani 1 1 d . . . . .
H15 H 0.872633 1.155990 0.806849 0.022 Uiso 1 1 calc R . . . .
C16 C 0.9108(2) 0.6717(2) 0.69942(14) 0.0156(4) Uani 1 1 d . . . . .
C17 C 1.0064(2) 0.6758(2) 0.65708(16) 0.0197(5) Uani 1 1 d . . . . .
H17 H 1.073647 0.747754 0.656149 0.024 Uiso 1 1 calc R . . . .
C18 C 1.0027(2) 0.5740(2) 0.61627(16) 0.0230(5) Uani 1 1 d . . . . .
H18 H 1.068034 0.576467 0.587720 0.028 Uiso 1 1 calc R . . . .
C19 C 0.9042(2) 0.4687(2) 0.61689(17) 0.0240(5) Uani 1 1 d . . . . .
H19 H 0.902646 0.399377 0.589174 0.029 Uiso 1 1 calc R . . . .
C20 C 0.8086(2) 0.4644(2) 0.65766(16) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.741077 0.392419 0.657815 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8114(2) 0.5657(2) 0.69844(15) 0.0178(4) Uani 1 1 d . . . . .
H21 H 0.745225 0.562970 0.725886 0.021 Uiso 1 1 calc R . . . .
C22 C 0.3425(2) 0.6053(2) 0.84566(14) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.2781(2) 0.6637(2) 0.82503(16) 0.0222(5) Uani 1 1 d . . . . .
H23 H 0.318714 0.742246 0.817346 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1550(2) 0.6069(3) 0.81578(17) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.111819 0.647377 0.802818 0.033 Uiso 1 1 calc R . . . .
C25 C 0.0950(2) 0.4918(3) 0.82538(18) 0.0307(6) Uani 1 1 d . . . . .
H25 H 0.010927 0.452874 0.817786 0.037 Uiso 1 1 calc R . . . .
C26 C 0.1579(2) 0.4338(3) 0.84604(19) 0.0300(6) Uani 1 1 d . . . . .
H26 H 0.117026 0.355030 0.853142 0.036 Uiso 1 1 calc R . . . .
C27 C 0.2808(2) 0.4907(2) 0.85641(16) 0.0228(5) Uani 1 1 d . . . . .
H27 H 0.323225 0.450349 0.871134 0.027 Uiso 1 1 calc R . . . .
C28 C 0.6903(2) 0.9535(2) 0.90908(14) 0.0160(4) Uani 1 1 d . . . . .
C29 C 0.8108(2) 1.0047(2) 0.93730(15) 0.0189(5) Uani 1 1 d . . . . .
H29 H 0.855439 0.964081 0.923775 0.023 Uiso 1 1 calc R . . . .
C30 C 0.8654(2) 1.1143(2) 0.98494(16) 0.0237(5) Uani 1 1 d . . . . .
H30 H 0.947342 1.148736 1.004272 0.028 Uiso 1 1 calc R . . . .
C31 C 0.8003(3) 1.1741(2) 1.00454(17) 0.0273(5) Uani 1 1 d . . . . .
H31 H 0.837965 1.249574 1.036896 0.033 Uiso 1 1 calc R . . . .
C32 C 0.6804(2) 1.1233(2) 0.97679(17) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.636074 1.164186 0.990610 0.030 Uiso 1 1 calc R . . . .
C33 C 0.6246(2) 1.0133(2) 0.92902(16) 0.0202(5) Uani 1 1 d . . . . .
H33 H 0.542539 0.978941 0.910032 0.024 Uiso 1 1 calc R . . . .
C34 C 0.6920(2) 0.5716(2) 0.87785(15) 0.0174(4) Uani 1 1 d . . . . .
C35 C 0.6278(2) 0.4526(2) 0.87168(18) 0.0241(5) Uani 1 1 d . . . . .
H35 H 0.545738 0.414508 0.852280 0.029 Uiso 1 1 calc R . . . .
C36 C 0.6856(2) 0.3897(2) 0.8944(2) 0.0301(6) Uani 1 1 d . . . . .
H36 H 0.642718 0.308058 0.889197 0.036 Uiso 1 1 calc R . . . .
C37 C 0.8048(3) 0.4448(3) 0.92433(19) 0.0309(6) Uani 1 1 d . . . . .
H37 H 0.843081 0.401144 0.940059 0.037 Uiso 1 1 calc R . . . .
C38 C 0.8676(2) 0.5633(3) 0.93123(17) 0.0266(5) Uani 1 1 d . . . . .
H38 H 0.949169 0.601160 0.952262 0.032 Uiso 1 1 calc R . . . .
C39 C 0.8123(2) 0.6274(2) 0.90761(16) 0.0221(5) Uani 1 1 d . . . . .
H39 H 0.856137 0.708884 0.911676 0.027 Uiso 1 1 calc R . . . .
C40 C 0.4711(2) 0.42722(19) 0.62931(14) 0.0153(4) Uani 1 1 d . . . . .
C41 C 0.3848(2) 0.3891(2) 0.68532(16) 0.0212(5) Uani 1 1 d . . . . .
H41 H 0.365653 0.443092 0.718154 0.025 Uiso 1 1 calc R . . . .
C42 C 0.3262(2) 0.2733(2) 0.69390(18) 0.0268(5) Uani 1 1 d . . . . .
H42 H 0.267301 0.248201 0.732305 0.032 Uiso 1 1 calc R . . . .
C43 C 0.3541(3) 0.1947(2) 0.64621(19) 0.0297(6) Uani 1 1 d . . . . .
H43 H 0.314564 0.115356 0.651982 0.036 Uiso 1 1 calc R . . . .
C44 C 0.4394(2) 0.2317(2) 0.59015(19) 0.0270(5) Uani 1 1 d . . . . .
H44 H 0.457437 0.177219 0.556926 0.032 Uiso 1 1 calc R . . . .
C45 C 0.4990(2) 0.3474(2) 0.58183(16) 0.0210(5) Uani 1 1 d . . . . .
H45 H 0.558573 0.372265 0.543927 0.025 Uiso 1 1 calc R . . . .
C46 C 0.44995(19) 0.77640(19) 0.64606(14) 0.0150(4) Uani 1 1 d . . . . .
C47 C 0.4832(2) 0.8852(2) 0.69322(15) 0.0164(4) Uani 1 1 d . . . . .
H47 H 0.553352 0.921438 0.731973 0.020 Uiso 1 1 calc R . . . .
C48 C 0.4133(2) 0.9406(2) 0.68331(16) 0.0194(5) Uani 1 1 d . . . . .
H48 H 0.435314 1.014279 0.716017 0.023 Uiso 1 1 calc R . . . .
C49 C 0.3123(2) 0.8892(2) 0.62633(17) 0.0225(5) Uani 1 1 d . . . . .
H49 H 0.265152 0.927565 0.619647 0.027 Uiso 1 1 calc R . . . .
C50 C 0.2796(2) 0.7813(2) 0.57872(17) 0.0216(5) Uani 1 1 d . . . . .
H50 H 0.210562 0.746464 0.538908 0.026 Uiso 1 1 calc R . . . .
C51 C 0.3474(2) 0.7240(2) 0.58905(15) 0.0178(4) Uani 1 1 d . . . . .
H51 H 0.323833 0.649396 0.557351 0.021 Uiso 1 1 calc R . . . .
C52 C 0.79648(19) 0.7150(2) 0.53049(14) 0.0155(4) Uani 1 1 d . . . . .
C53 C 0.7918(2) 0.6286(2) 0.46712(15) 0.0185(4) Uani 1 1 d . . . . .
H53 H 0.726660 0.553478 0.459820 0.022 Uiso 1 1 calc R . . . .
C54 C 0.8825(2) 0.6525(2) 0.41466(16) 0.0226(5) Uani 1 1 d . . . . .
H54 H 0.879260 0.593603 0.371559 0.027 Uiso 1 1 calc R . . . .
C55 C 0.9779(2) 0.7620(2) 0.42493(17) 0.0252(5) Uani 1 1 d . . . . .
H55 H 1.039541 0.778006 0.388819 0.030 Uiso 1 1 calc R . . . .
C56 C 0.9830(2) 0.8480(2) 0.48790(17) 0.0229(5) Uani 1 1 d . . . . .
H56 H 1.048399 0.922989 0.494985 0.027 Uiso 1 1 calc R . . . .
C57 C 0.8928(2) 0.8249(2) 0.54071(16) 0.0196(5) Uani 1 1 d . . . . .
H57 H 0.896703 0.884076 0.583869 0.023 Uiso 1 1 calc R . . . .


_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
Sm N1 2.4968(18) . ?
Sm N4 2.373(2) . ?
Sm N5 2.4432(19) . ?
Sm N8 2.434(2) . ?
Sm N9 2.4066(19) . ?
Sm N12 2.4345(19) . ?
N1 N2 1.302(3) . ?
N1 C16 1.429(3) . ?
N2 C1 1.356(3) . ?
N3 N4 1.317(3) . ?
N3 C1 1.338(3) . ?
N4 C10 1.431(3) . ?
N5 N6 1.310(3) . ?
N5 C28 1.419(3) . ?
N6 C2 1.347(3) . ?
N7 N8 1.318(3) . ?
N7 C2 1.352(3) . ?
N8 C34 1.431(3) . ?
N9 N10 1.313(3) . ?
N9 C46 1.420(3) . ?
N10 C3 1.363(3) . ?
N11 N12 1.300(3) . ?
N11 C3 1.358(3) . ?
N12 C52 1.427(3) . ?
C1 C4 1.486(3) . ?
C2 C22 1.482(3) . ?
C3 C40 1.477(3) . ?
C4 C5 1.396(3) . ?
C4 C9 1.397(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 C15 1.404(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C21 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(3) . ?
C22 C27 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 C33 1.399(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(3) . ?
C34 C39 1.397(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(3) . ?
C40 C45 1.394(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(3) . ?
C46 C51 1.392(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(3) . ?
C52 C57 1.396(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(3) . ?
C57 H57 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
N4 Sm N1 68.02(6) . . ?
N4 Sm N5 88.62(6) . . ?
N4 Sm N8 134.31(6) . . ?
N4 Sm N9 112.25(6) . . ?
N4 Sm N12 94.80(6) . . ?
N5 Sm N1 123.06(6) . . ?
N8 Sm N1 94.80(6) . . ?
N8 Sm N5 65.12(6) . . ?
N8 Sm N12 124.36(6) . . ?
N9 Sm N1 148.85(6) . . ?
N9 Sm N5 87.71(6) . . ?
N9 Sm N8 103.72(6) . . ?
N9 Sm N12 69.59(6) . . ?
N12 Sm N1 79.29(6) . . ?
N12 Sm N5 156.64(6) . . ?
N2 N1 Sm 132.93(14) . . ?
N2 N1 C16 111.92(18) . . ?
C16 N1 Sm 114.99(14) . . ?
N1 N2 C1 120.84(18) . . ?
N4 N3 C1 120.40(19) . . ?
N3 N4 Sm 134.30(15) . . ?
N3 N4 C10 112.02(18) . . ?
C10 N4 Sm 111.39(13) . . ?
N6 N5 Sm 115.47(14) . . ?
N6 N5 C28 112.47(18) . . ?
C28 N5 Sm 129.53(15) . . ?
N5 N6 C2 119.63(18) . . ?
N8 N7 C2 119.7(2) . . ?
N7 N8 Sm 114.12(14) . . ?
N7 N8 C34 112.08(19) . . ?
C34 N8 Sm 128.31(14) . . ?
N10 N9 Sm 103.90(13) . . ?
N10 N9 C46 113.04(18) . . ?
C46 N9 Sm 139.30(15) . . ?
N9 N10 C3 119.30(19) . . ?
N12 N11 C3 121.86(18) . . ?
N11 N12 Sm 100.85(13) . . ?
N11 N12 C52 113.11(18) . . ?
C52 N12 Sm 135.54(14) . . ?
N2 C1 C4 115.26(19) . . ?
N3 C1 N2 129.0(2) . . ?
N3 C1 C4 114.8(2) . . ?
N6 C2 N7 125.4(2) . . ?
N6 C2 C22 117.00(19) . . ?
N7 C2 C22 115.8(2) . . ?
N10 C3 C40 115.71(19) . . ?
N11 C3 N10 126.9(2) . . ?
N11 C3 C40 115.96(19) . . ?
C5 C4 C1 119.8(2) . . ?
C5 C4 C9 118.6(2) . . ?
C9 C4 C1 121.5(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C11 C10 N4 118.3(2) . . ?
C11 C10 C15 119.9(2) . . ?
C15 C10 N4 121.7(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C17 C16 N1 122.4(2) . . ?
C17 C16 C21 119.6(2) . . ?
C21 C16 N1 118.0(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C2 119.4(2) . . ?
C27 C22 C2 122.1(2) . . ?
C27 C22 C23 118.5(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 121.2(2) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 N5 117.9(2) . . ?
C29 C28 C33 119.9(2) . . ?
C33 C28 N5 122.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.4(2) . . ?
C32 C33 H33 120.3 . . ?
C35 C34 N8 122.4(2) . . ?
C35 C34 C39 120.3(2) . . ?
C39 C34 N8 117.1(2) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.7(2) . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C3 119.6(2) . . ?
C41 C40 C45 119.1(2) . . ?
C45 C40 C3 121.3(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(2) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.7(2) . . ?
C44 C45 H45 120.1 . . ?
C47 C46 N9 117.9(2) . . ?
C51 C46 N9 122.2(2) . . ?
C51 C46 C47 119.9(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.3(2) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 H51 120.1 . . ?
C50 C51 C46 119.7(2) . . ?
C50 C51 H51 120.1 . . ?
C53 C52 N12 122.6(2) . . ?
C53 C52 C57 119.5(2) . . ?
C57 C52 N12 117.9(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(2) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.1(2) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.2(2) . . ?
C56 C57 H57 119.9 . . ?

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
Sm N1 N2 C1 -7.9(3) . . . . ?
Sm N1 C16 C17 146.93(18) . . . . ?
Sm N1 C16 C21 -30.1(2) . . . . ?
Sm N4 C10 C11 -54.2(2) . . . . ?
Sm N4 C10 C15 122.85(19) . . . . ?
Sm N5 N6 C2 36.3(2) . . . . ?
Sm N5 C28 C29 -48.2(3) . . . . ?
Sm N5 C28 C33 132.0(2) . . . . ?
Sm N8 C34 C35 -119.6(2) . . . . ?
Sm N8 C34 C39 55.2(3) . . . . ?
Sm N9 N10 C3 -36.8(2) . . . . ?
Sm N9 C46 C47 1.0(3) . . . . ?
Sm N9 C46 C51 179.28(17) . . . . ?
Sm N12 C52 C53 144.66(19) . . . . ?
Sm N12 C52 C57 -32.9(3) . . . . ?
N1 N2 C1 N3 -23.7(4) . . . . ?
N1 N2 C1 C4 168.5(2) . . . . ?
N1 C16 C17 C18 -178.6(2) . . . . ?
N1 C16 C21 C20 178.9(2) . . . . ?
N2 N1 C16 C17 -29.1(3) . . . . ?
N2 N1 C16 C21 153.9(2) . . . . ?
N2 C1 C4 C5 -165.0(2) . . . . ?
N2 C1 C4 C9 14.7(3) . . . . ?
N3 N4 C10 C11 140.4(2) . . . . ?
N3 N4 C10 C15 -42.5(3) . . . . ?
N3 C1 C4 C5 25.4(3) . . . . ?
N3 C1 C4 C9 -154.9(2) . . . . ?
N4 N3 C1 N2 14.3(4) . . . . ?
N4 N3 C1 C4 -177.84(19) . . . . ?
N4 C10 C11 C12 177.8(2) . . . . ?
N4 C10 C15 C14 -176.5(2) . . . . ?
N5 N6 C2 N7 28.6(3) . . . . ?
N5 N6 C2 C22 -167.5(2) . . . . ?
N5 C28 C29 C30 -179.7(2) . . . . ?
N5 C28 C33 C32 179.8(2) . . . . ?
N6 N5 C28 C29 150.9(2) . . . . ?
N6 N5 C28 C33 -28.8(3) . . . . ?
N6 C2 C22 C23 26.0(3) . . . . ?
N6 C2 C22 C27 -157.0(2) . . . . ?
N7 N8 C34 C35 32.4(3) . . . . ?
N7 N8 C34 C39 -152.9(2) . . . . ?
N7 C2 C22 C23 -168.5(2) . . . . ?
N7 C2 C22 C27 8.5(3) . . . . ?
N8 N7 C2 N6 -26.3(3) . . . . ?
N8 N7 C2 C22 169.64(19) . . . . ?
N8 C34 C35 C36 173.6(2) . . . . ?
N8 C34 C39 C38 -175.0(2) . . . . ?
N9 N10 C3 N11 -32.4(3) . . . . ?
N9 N10 C3 C40 161.78(19) . . . . ?
N9 C46 C47 C48 178.6(2) . . . . ?
N9 C46 C51 C50 -177.4(2) . . . . ?
N10 N9 C46 C47 154.5(2) . . . . ?
N10 N9 C46 C51 -27.2(3) . . . . ?
N10 C3 C40 C41 -27.9(3) . . . . ?
N10 C3 C40 C45 152.8(2) . . . . ?
N11 N12 C52 C53 8.0(3) . . . . ?
N11 N12 C52 C57 -169.5(2) . . . . ?
N11 C3 C40 C41 164.7(2) . . . . ?
N11 C3 C40 C45 -14.6(3) . . . . ?
N12 N11 C3 N10 29.6(3) . . . . ?
N12 N11 C3 C40 -164.68(19) . . . . ?
N12 C52 C53 C54 -177.6(2) . . . . ?
N12 C52 C57 C56 177.8(2) . . . . ?
C1 N3 N4 Sm 30.0(3) . . . . ?
C1 N3 N4 C10 -169.18(19) . . . . ?
C1 C4 C5 C6 -178.9(2) . . . . ?
C1 C4 C9 C8 178.9(2) . . . . ?
C2 N7 N8 Sm -40.3(2) . . . . ?
C2 N7 N8 C34 163.55(19) . . . . ?
C2 C22 C23 C24 177.1(2) . . . . ?
C2 C22 C27 C26 -176.2(2) . . . . ?
C3 N11 N12 Sm 40.3(2) . . . . ?
C3 N11 N12 C52 -169.05(19) . . . . ?
C3 C40 C41 C42 -179.8(2) . . . . ?
C3 C40 C45 C44 -179.7(2) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C4 C9 C8 -1.4(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
C9 C4 C5 C6 1.4(4) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C11 C10 C15 C14 0.5(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C10 -1.3(4) . . . . ?
C15 C10 C11 C12 0.6(3) . . . . ?
C16 N1 N2 C1 167.2(2) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C16 C21 C20 1.8(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C16 -0.8(4) . . . . ?
C21 C16 C17 C18 -1.6(4) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C23 C22 C27 C26 0.8(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
C27 C22 C23 C24 0.0(4) . . . . ?
C28 N5 N6 C2 -160.0(2) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C28 C33 C32 0.1(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C33 C28 C29 C30 0.0(4) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C35 C34 C39 C38 -0.1(4) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
C37 C38 C39 C34 0.9(4) . . . . ?
C39 C34 C35 C36 -1.0(4) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C40 C45 C44 1.0(4) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C43 C44 C45 C40 -1.2(4) . . . . ?
C45 C40 C41 C42 -0.4(4) . . . . ?
C46 N9 N10 C3 160.68(19) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C47 C46 C51 C50 0.8(3) . . . . ?
C47 C48 C49 C50 0.3(4) . . . . ?
C48 C49 C50 C51 0.9(4) . . . . ?
C49 C50 C51 C46 -1.4(4) . . . . ?
C51 C46 C47 C48 0.3(3) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C53 C52 C57 C56 0.2(3) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C55 C56 C57 -0.1(4) . . . . ?
C55 C56 C57 C52 -0.1(4) . . . . ?
C57 C52 C53 C54 -0.1(3) . . . . ?

_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_jd064
_database_code_depnum_ccdc_archive 'CCDC 2120933'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT972_jd064               
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Dy             -3.08 eA-3  
RESPONSE: Fourier truncation error
;

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Dy N4'
_chemical_formula_sum            'C33 H33 Dy N4'
_chemical_formula_weight         648.13
_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'
Dy Dy -0.1892 4.4098 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.179(2)
_cell_length_b                   11.509(2)
_cell_length_c                   12.716(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.62(3)
_cell_angle_gamma                90
_cell_volume                     1411.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42320
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      1.67
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.5329
_exptl_absorpt_correction_T_min  0.2423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             650
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.2400
-5 -1 6 0.2770
3 -7 -2 0.2620
-1 5 0 0.2380
4 -3 6 0.0840
-4 1 -6 0.1100
-3 -6 4 0.2400

_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.194
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23042
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.848
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
 394 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.721
_reflns_d_resolution_low         12.192
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.923
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                7090
_reflns_number_total             7733
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.531
_refine_diff_density_min         -3.059
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Flack x determined using 2983 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7733
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.019
_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)+(0.1046P)²+1.7769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C8A \\sim C5-C8B
 with sigma of 0.02
 C9A-C10A \\sim C10B-C11B
 with sigma of 0.04
 C9A-C11A \\sim C10B-C9B
 with sigma of 0.04
 C10A-C11A \\sim C11B-C9B
 with sigma of 0.04
 C5-C9A \\sim C5-C10B
 with sigma of 0.04
 C5-C10A \\sim C5-C11B
 with sigma of 0.04
 C5-C11A \\sim C5-C9B
 with sigma of 0.04
 C8A-C9A \\sim C8B-C10B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C11B
 with sigma of 0.04
 C8A-C11A \\sim C8B-C9B
 with sigma of 0.04
3. Rigid bond restraints
 C8A, C8B, C9A, C9B, C10A, C10B, C11A, C11B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C8A \\sim C8B \\sim C9A \\sim C9B \\sim C10A \\sim C10B \\sim C11A \\sim C11B:
within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
5. Others
 Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
6.b Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C10A(H10A,H10B,H10C), C10B(H10D,
 H10E,H10F), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F)
;
_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
Dy Dy -0.06831(3) -0.98917(6) -0.32576(2) 0.02628(12) Uani 1 1 d . . . . .
N1 N -0.0987(9) -1.1376(7) -0.2064(7) 0.0268(15) Uani 1 1 d . . . . .
N2 N -0.1889(8) -1.1496(6) -0.1557(6) 0.0265(14) Uani 1 1 d . . . . .
N3 N -0.3630(8) -1.0119(5) -0.2607(6) 0.0245(17) Uani 1 1 d . . . . .
N4 N -0.3029(7) -0.9781(9) -0.3324(5) 0.0241(14) Uani 1 1 d . . . . .
C1 C -0.3016(9) -1.0814(7) -0.1757(7) 0.0240(15) Uani 1 1 d . . . . .
C2 C -0.3778(9) -1.0960(7) -0.0950(7) 0.0242(15) Uani 1 1 d . . . . .
C3 C -0.3416(10) -1.1812(8) -0.0127(8) 0.0294(17) Uani 1 1 d . . . . .
H3 H -0.270992 -1.235736 -0.011376 0.035 Uiso 1 1 calc R U . . .
C4 C -0.4067(11) -1.1873(8) 0.0665(8) 0.0312(18) Uani 1 1 d . . . . .
H4 H -0.382205 -1.248311 0.119478 0.037 Uiso 1 1 calc R U . . .
C5 C -0.5066(9) -1.1083(7) 0.0724(7) 0.0250(15) Uani 1 1 d D . . . .
C6 C -0.5437(12) -1.0245(9) -0.0096(8) 0.036(2) Uani 1 1 d . . . . .
H6 H -0.613438 -0.969637 -0.009725 0.043 Uiso 1 1 calc R U . . .
C7 C -0.4810(11) -1.0187(8) -0.0922(9) 0.034(2) Uani 1 1 d . . . . .
H7 H -0.509603 -0.960451 -0.147774 0.040 Uiso 1 1 calc R U . . .
C8A C -0.564(4) -1.111(4) 0.168(3) 0.036(4) Uani 0.49(3) 1 d D U P A 1
C8B C -0.564(4) -1.102(3) 0.168(2) 0.035(4) Uani 0.51(3) 1 d D U P A 2
C9A C -0.689(3) -1.036(3) 0.149(3) 0.049(5) Uani 0.49(3) 1 d D U P A 1
H9AA H -0.672026 -0.980099 0.210579 0.074 Uiso 0.49(3) 1 calc R U P A 1
H9AB H -0.769031 -1.084060 0.146152 0.074 Uiso 0.49(3) 1 calc R U P A 1
H9AC H -0.706424 -0.993533 0.079269 0.074 Uiso 0.49(3) 1 calc R U P A 1
C9B C -0.715(2) -1.080(3) 0.132(2) 0.044(4) Uani 0.51(3) 1 d D U P A 2
H9BA H -0.735235 -1.005331 0.093487 0.066 Uiso 0.51(3) 1 calc R U P A 2
H9BB H -0.746805 -1.078268 0.197319 0.066 Uiso 0.51(3) 1 calc R U P A 2
H9BC H -0.764016 -1.142194 0.081920 0.066 Uiso 0.51(3) 1 calc R U P A 2
C10A C -0.452(3) -1.066(3) 0.273(2) 0.055(5) Uani 0.49(3) 1 d D U P A 1
H10A H -0.367895 -1.113289 0.287603 0.083 Uiso 0.49(3) 1 calc R U P A 1
H10B H -0.486033 -1.070060 0.336633 0.083 Uiso 0.49(3) 1 calc R U P A 1
H10C H -0.429465 -0.984676 0.261508 0.083 Uiso 0.49(3) 1 calc R U P A 1
C10B C -0.482(3) -1.008(3) 0.245(2) 0.052(5) Uani 0.51(3) 1 d D U P A 2
H10D H -0.394602 -0.993871 0.229642 0.078 Uiso 0.51(3) 1 calc R U P A 2
H10E H -0.461467 -1.032508 0.322292 0.078 Uiso 0.51(3) 1 calc R U P A 2
H10F H -0.536193 -0.935815 0.232715 0.078 Uiso 0.51(3) 1 calc R U P A 2
C11A C -0.587(3) -1.234(2) 0.199(3) 0.047(4) Uani 0.49(3) 1 d D U P A 1
H11A H -0.683765 -1.256623 0.162082 0.070 Uiso 0.49(3) 1 calc R U P A 1
H11B H -0.567081 -1.239183 0.279974 0.070 Uiso 0.49(3) 1 calc R U P A 1
H11C H -0.525455 -1.286852 0.176683 0.070 Uiso 0.49(3) 1 calc R U P A 1
C11B C -0.528(3) -1.209(2) 0.244(2) 0.047(4) Uani 0.51(3) 1 d D U P A 2
H11D H -0.587592 -1.273761 0.208706 0.070 Uiso 0.51(3) 1 calc R U P A 2
H11E H -0.541835 -1.190178 0.314803 0.070 Uiso 0.51(3) 1 calc R U P A 2
H11F H -0.430587 -1.229735 0.257010 0.070 Uiso 0.51(3) 1 calc R U P A 2
C12 C -0.0010(10) -1.2330(8) -0.1803(8) 0.0286(17) Uani 1 1 d . . . . .
C13 C -0.0438(12) -1.3476(9) -0.1724(10) 0.039(2) Uani 1 1 d . . . . .
H13 H -0.138477 -1.363007 -0.181381 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0483(13) -1.4372(11) -0.1522(12) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.017579 -1.514469 -0.147815 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1882(13) -1.4156(11) -0.1378(10) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.252576 -1.478045 -0.123682 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2335(11) -1.2999(11) -0.1445(10) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.328500 -1.284256 -0.133754 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1376(12) -1.2095(10) -0.1668(10) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.166697 -1.132040 -0.172816 0.048 Uiso 1 1 calc R U . . .
C18 C -0.3986(9) -0.9200(7) -0.4228(7) 0.0260(16) Uani 1 1 d . . . . .
C19 C -0.5405(11) -0.9382(10) -0.4547(9) 0.038(2) Uani 1 1 d . . . . .
H19 H -0.578223 -0.993319 -0.416682 0.045 Uiso 1 1 calc R U . . .
C20 C -0.6263(13) -0.8754(13) -0.5420(11) 0.052(3) Uani 1 1 d . . . . .
H20 H -0.723391 -0.889034 -0.565269 0.063 Uiso 1 1 calc R U . . .
C21 C -0.5734(14) -0.7932(13) -0.5961(11) 0.055(3) Uani 1 1 d . . . . .
H21 H -0.634139 -0.748975 -0.654653 0.066 Uiso 1 1 calc R U . . .
C22 C -0.4347(12) -0.7754(10) -0.5659(9) 0.040(2) Uani 1 1 d . . . . .
H22 H -0.398432 -0.719851 -0.604592 0.048 Uiso 1 1 calc R U . . .
C23 C -0.3459(10) -0.8374(9) -0.4795(8) 0.0312(18) Uani 1 1 d . . . . .
H23 H -0.248863 -0.824070 -0.458410 0.037 Uiso 1 1 calc R U . . .
C24 C 0.041(2) -1.0087(19) -0.4877(14) 0.076(6) Uani 1 1 d . . . . .
H24 H 0.105545 -0.951056 -0.493214 0.091 Uiso 1 1 calc R U . . .
C25 C 0.0736(17) -1.1104(18) -0.4271(13) 0.067(4) Uani 1 1 d . . . . .
H25 H 0.163933 -1.132715 -0.382045 0.081 Uiso 1 1 calc R U . . .
C26 C -0.044(2) -1.1740(13) -0.4419(11) 0.065(5) Uani 1 1 d . . . . .
H26 H -0.050964 -1.248932 -0.412616 0.078 Uiso 1 1 calc R U . . .
C27 C -0.1549(19) -1.1057(15) -0.5095(11) 0.060(4) Uani 1 1 d . . . . .
H27 H -0.250523 -1.125303 -0.531342 0.072 Uiso 1 1 calc R U . . .
C28 C -0.0993(17) -1.0053(18) -0.5384(10) 0.060(5) Uani 1 1 d . . . . .
H28 H -0.149673 -0.944942 -0.585070 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0852(14) -0.9032(11) -0.1355(10) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.114392 -0.954753 -0.074011 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1523(14) -0.8838(13) -0.2114(13) 0.058(4) Uani 1 1 d . . . . .
H30 H 0.234890 -0.920506 -0.213859 0.070 Uiso 1 1 calc R U . . .
C31 C 0.072(2) -0.7959(16) -0.2876(12) 0.087(7) Uani 1 1 d . . . . .
H31 H 0.093264 -0.762014 -0.348604 0.104 Uiso 1 1 calc R U . . .
C32 C -0.0411(19) -0.7718(12) -0.2521(17) 0.077(6) Uani 1 1 d . . . . .
H32 H -0.113110 -0.718389 -0.286480 0.093 Uiso 1 1 calc R U . . .
C33 C -0.033(2) -0.8345(13) -0.1637(15) 0.065(4) Uani 1 1 d . . . . .
H33 H -0.098846 -0.832991 -0.124876 0.078 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
Dy N1 2.370(8) . ?
Dy N4 2.366(7) . ?
Dy C24 2.646(12) . ?
Dy C25 2.623(14) . ?
Dy C26 2.644(13) . ?
Dy C27 2.593(13) . ?
Dy C28 2.627(11) . ?
Dy C29 2.619(11) . ?
Dy C30 2.558(12) . ?
Dy C31 2.607(12) . ?
Dy C32 2.654(14) . ?
Dy C33 2.659(14) . ?
N1 N2 1.286(11) . ?
N1 C12 1.447(12) . ?
N2 C1 1.346(10) . ?
N3 N4 1.309(10) . ?
N3 C1 1.329(10) . ?
N4 C18 1.415(11) . ?
C1 C2 1.480(11) . ?
C2 C3 1.396(11) . ?
C2 C7 1.385(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(12) . ?
C5 C6 1.381(12) . ?
C5 C8A 1.507(19) . ?
C5 C8B 1.507(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(13) . ?
C7 H7 0.9500 . ?
C8A C9A 1.49(4) . ?
C8A C10A 1.55(4) . ?
C8A C11A 1.51(4) . ?
C8B C9B 1.48(4) . ?
C8B C10B 1.53(4) . ?
C8B C11B 1.53(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 C13 1.403(14) . ?
C12 C17 1.392(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(13) . ?
C18 C23 1.399(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.355(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.38(3) . ?
C24 C28 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.42(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C29 C33 1.39(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.46(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.32(3) . ?
C33 H33 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
N1 Dy C24 127.7(5) . . ?
N1 Dy C25 97.8(5) . . ?
N1 Dy C26 80.3(4) . . ?
N1 Dy C27 97.4(4) . . ?
N1 Dy C28 127.7(5) . . ?
N1 Dy C29 80.9(4) . . ?
N1 Dy C30 104.4(4) . . ?
N1 Dy C31 132.3(4) . . ?
N1 Dy C32 118.3(5) . . ?
N1 Dy C33 89.9(5) . . ?
N4 Dy N1 74.0(3) . . ?
N4 Dy C24 130.4(5) . . ?
N4 Dy C25 136.0(5) . . ?
N4 Dy C26 107.2(5) . . ?
N4 Dy C27 87.0(4) . . ?
N4 Dy C28 100.3(4) . . ?
N4 Dy C29 108.1(4) . . ?
N4 Dy C30 133.4(5) . . ?
N4 Dy C31 116.7(7) . . ?
N4 Dy C32 87.3(5) . . ?
N4 Dy C33 82.9(5) . . ?
C24 Dy C32 109.4(7) . . ?
C24 Dy C33 132.4(7) . . ?
C25 Dy C24 30.4(6) . . ?
C25 Dy C26 30.1(6) . . ?
C25 Dy C28 50.3(5) . . ?
C25 Dy C32 131.5(7) . . ?
C25 Dy C33 141.0(6) . . ?
C26 Dy C24 50.2(6) . . ?
C26 Dy C32 159.6(7) . . ?
C26 Dy C33 163.2(5) . . ?
C27 Dy C24 50.3(6) . . ?
C27 Dy C25 50.5(5) . . ?
C27 Dy C26 31.3(5) . . ?
C27 Dy C28 30.8(6) . . ?
C27 Dy C29 163.5(5) . . ?
C27 Dy C31 128.2(5) . . ?
C27 Dy C32 140.6(6) . . ?
C27 Dy C33 165.4(6) . . ?
C28 Dy C24 30.1(5) . . ?
C28 Dy C26 51.0(5) . . ?
C28 Dy C32 113.2(6) . . ?
C28 Dy C33 141.9(6) . . ?
C29 Dy C24 118.4(6) . . ?
C29 Dy C25 113.3(5) . . ?
C29 Dy C26 133.3(5) . . ?
C29 Dy C28 144.9(5) . . ?
C29 Dy C32 49.7(5) . . ?
C29 Dy C33 30.5(5) . . ?
C30 Dy C24 88.3(6) . . ?
C30 Dy C25 90.6(6) . . ?
C30 Dy C26 118.6(6) . . ?
C30 Dy C27 137.9(6) . . ?
C30 Dy C28 114.4(6) . . ?
C30 Dy C29 30.6(5) . . ?
C30 Dy C31 32.7(6) . . ?
C30 Dy C32 51.6(5) . . ?
C30 Dy C33 50.6(6) . . ?
C31 Dy C24 82.8(7) . . ?
C31 Dy C25 100.9(8) . . ?
C31 Dy C26 130.3(7) . . ?
C31 Dy C28 97.5(6) . . ?
C31 Dy C29 51.4(4) . . ?
C31 Dy C32 30.8(6) . . ?
C31 Dy C33 49.8(6) . . ?
C32 Dy C33 28.7(6) . . ?
N2 N1 Dy 131.1(6) . . ?
N2 N1 C12 110.6(8) . . ?
C12 N1 Dy 118.2(6) . . ?
N1 N2 C1 123.0(8) . . ?
N4 N3 C1 122.8(7) . . ?
N3 N4 Dy 130.5(5) . . ?
N3 N4 C18 110.7(7) . . ?
C18 N4 Dy 118.7(5) . . ?
N2 C1 C2 114.0(7) . . ?
N3 C1 N2 131.0(8) . . ?
N3 C1 C2 114.7(7) . . ?
C3 C2 C1 121.9(7) . . ?
C7 C2 C1 121.0(7) . . ?
C7 C2 C3 116.9(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(8) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C8A 120.8(18) . . ?
C4 C5 C8B 123.7(17) . . ?
C6 C5 C4 116.5(8) . . ?
C6 C5 C8A 122.7(18) . . ?
C6 C5 C8B 119.6(17) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(9) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 121.5(8) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C5 C8A C10A 108(3) . . ?
C5 C8A C11A 111(3) . . ?
C9A C8A C5 113(3) . . ?
C9A C8A C10A 107(3) . . ?
C9A C8A C11A 113(3) . . ?
C11A C8A C10A 103(3) . . ?
C5 C8B C10B 106(2) . . ?
C5 C8B C11B 113(2) . . ?
C9B C8B C5 113(2) . . ?
C9B C8B C10B 112(3) . . ?
C9B C8B C11B 110(2) . . ?
C10B C8B C11B 101(2) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12 N1 121.5(9) . . ?
C17 C12 N1 118.5(8) . . ?
C17 C12 C13 120.0(9) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(11) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(11) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(10) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(10) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(10) . . ?
C16 C17 H17 120.1 . . ?
C19 C18 N4 123.3(8) . . ?
C19 C18 C23 119.1(8) . . ?
C23 C18 N4 117.5(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(10) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(12) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(11) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(10) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.1(9) . . ?
C22 C23 H23 120.0 . . ?
Dy C24 H24 118.0 . . ?
C25 C24 Dy 73.9(8) . . ?
C25 C24 H24 125.8 . . ?
C28 C24 Dy 74.2(7) . . ?
C28 C24 H24 125.8 . . ?
C28 C24 C25 108.3(17) . . ?
Dy C25 H25 115.2 . . ?
C24 C25 Dy 75.7(9) . . ?
C24 C25 H25 125.2 . . ?
C26 C25 Dy 75.8(8) . . ?
C26 C25 C24 109.5(15) . . ?
C26 C25 H25 125.2 . . ?
Dy C26 H26 118.8 . . ?
C25 C26 Dy 74.1(9) . . ?
C25 C26 H26 126.9 . . ?
C25 C26 C27 106.2(15) . . ?
C27 C26 Dy 72.3(7) . . ?
C27 C26 H26 126.9 . . ?
Dy C27 H27 114.1 . . ?
C26 C27 Dy 76.3(8) . . ?
C26 C27 H27 125.9 . . ?
C28 C27 Dy 76.0(8) . . ?
C28 C27 C26 108.1(16) . . ?
C28 C27 H27 125.9 . . ?
Dy C28 H28 117.0 . . ?
C24 C28 Dy 75.7(8) . . ?
C24 C28 C27 107.7(16) . . ?
C24 C28 H28 126.1 . . ?
C27 C28 Dy 73.2(7) . . ?
C27 C28 H28 126.1 . . ?
Dy C29 H29 117.5 . . ?
C30 C29 Dy 72.2(7) . . ?
C30 C29 H29 125.9 . . ?
C30 C29 C33 108.2(14) . . ?
C33 C29 Dy 76.3(8) . . ?
C33 C29 H29 125.9 . . ?
Dy C30 H30 113.3 . . ?
C29 C30 Dy 77.2(7) . . ?
C29 C30 H30 126.7 . . ?
C29 C30 C31 106.5(15) . . ?
C31 C30 Dy 75.5(7) . . ?
C31 C30 H30 126.7 . . ?
Dy C31 H31 116.8 . . ?
C30 C31 Dy 71.8(7) . . ?
C30 C31 H31 127.3 . . ?
C32 C31 Dy 76.5(8) . . ?
C32 C31 C30 105.4(13) . . ?
C32 C31 H31 127.3 . . ?
Dy C32 H32 118.0 . . ?
C31 C32 Dy 72.7(9) . . ?
C31 C32 H32 125.2 . . ?
C33 C32 Dy 75.9(8) . . ?
C33 C32 C31 109.7(16) . . ?
C33 C32 H32 125.2 . . ?
Dy C33 H33 118.2 . . ?
C29 C33 Dy 73.2(8) . . ?
C29 C33 H33 124.9 . . ?
C32 C33 Dy 75.5(10) . . ?
C32 C33 C29 110.2(18) . . ?
C32 C33 H33 124.9 . . ?

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
Dy N1 N2 C1 10.0(13) . . . . ?
Dy N1 C12 C13 -140.9(9) . . . . ?
Dy N1 C12 C17 36.7(12) . . . . ?
Dy N4 C18 C19 159.0(8) . . . . ?
Dy N4 C18 C23 -23.2(11) . . . . ?
Dy C24 C25 C26 69.0(11) . . . . ?
Dy C24 C28 C27 -66.8(9) . . . . ?
Dy C25 C26 C27 65.7(9) . . . . ?
Dy C26 C27 C28 70.0(9) . . . . ?
Dy C27 C28 C24 68.5(11) . . . . ?
Dy C29 C30 C31 70.4(9) . . . . ?
Dy C29 C33 C32 -67.0(10) . . . . ?
Dy C30 C31 C32 69.8(9) . . . . ?
Dy C31 C32 C33 67.5(10) . . . . ?
Dy C32 C33 C29 65.5(9) . . . . ?
N1 N2 C1 N3 17.6(15) . . . . ?
N1 N2 C1 C2 -169.6(8) . . . . ?
N1 C12 C13 C14 177.3(11) . . . . ?
N1 C12 C17 C16 -178.3(10) . . . . ?
N2 N1 C12 C13 40.3(13) . . . . ?
N2 N1 C12 C17 -142.0(10) . . . . ?
N2 C1 C2 C3 -5.8(12) . . . . ?
N2 C1 C2 C7 168.6(9) . . . . ?
N3 N4 C18 C19 -24.7(14) . . . . ?
N3 N4 C18 C23 153.0(9) . . . . ?
N3 C1 C2 C3 168.2(8) . . . . ?
N3 C1 C2 C7 -17.4(13) . . . . ?
N4 N3 C1 N2 -15.8(15) . . . . ?
N4 N3 C1 C2 171.5(8) . . . . ?
N4 C18 C19 C20 178.3(11) . . . . ?
N4 C18 C23 C22 -177.9(9) . . . . ?
C1 N3 N4 Dy -13.3(14) . . . . ?
C1 N3 N4 C18 171.0(8) . . . . ?
C1 C2 C3 C4 174.9(9) . . . . ?
C1 C2 C7 C6 -173.4(10) . . . . ?
C2 C3 C4 C5 -2.5(16) . . . . ?
C3 C2 C7 C6 1.2(15) . . . . ?
C3 C4 C5 C6 3.1(15) . . . . ?
C3 C4 C5 C8A -174(2) . . . . ?
C3 C4 C5 C8B -171(2) . . . . ?
C4 C5 C6 C7 -1.5(16) . . . . ?
C4 C5 C8A C9A -169(2) . . . . ?
C4 C5 C8A C10A 72(3) . . . . ?
C4 C5 C8A C11A -40(4) . . . . ?
C4 C5 C8B C9B -140(2) . . . . ?
C4 C5 C8B C10B 96(3) . . . . ?
C4 C5 C8B C11B -13(4) . . . . ?
C5 C6 C7 C2 -0.6(17) . . . . ?
C6 C5 C8A C9A 15(4) . . . . ?
C6 C5 C8A C10A -104(3) . . . . ?
C6 C5 C8A C11A 143(2) . . . . ?
C6 C5 C8B C9B 46(3) . . . . ?
C6 C5 C8B C10B -77(3) . . . . ?
C6 C5 C8B C11B 173(2) . . . . ?
C7 C2 C3 C4 0.3(14) . . . . ?
C8A C5 C6 C7 175(2) . . . . ?
C8B C5 C6 C7 172(2) . . . . ?
C12 N1 N2 C1 -171.4(8) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C12 C17 C16 -0.7(18) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -0.9(19) . . . . ?
C15 C16 C17 C12 1.2(19) . . . . ?
C17 C12 C13 C14 -0.3(18) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C18 C23 C22 -0.1(15) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C18 0.5(18) . . . . ?
C23 C18 C19 C20 0.6(17) . . . . ?
C24 C25 C26 Dy -68.9(11) . . . . ?
C24 C25 C26 C27 -3.2(16) . . . . ?
C25 C24 C28 Dy 66.6(11) . . . . ?
C25 C24 C28 C27 -0.2(17) . . . . ?
C25 C26 C27 Dy -66.9(10) . . . . ?
C25 C26 C27 C28 3.1(15) . . . . ?
C26 C27 C28 Dy -70.3(8) . . . . ?
C26 C27 C28 C24 -1.8(15) . . . . ?
C28 C24 C25 Dy -66.8(11) . . . . ?
C28 C24 C25 C26 2.2(18) . . . . ?
C29 C30 C31 Dy -71.6(9) . . . . ?
C29 C30 C31 C32 -1.8(15) . . . . ?
C30 C29 C33 Dy 65.8(9) . . . . ?
C30 C29 C33 C32 -1.2(16) . . . . ?
C30 C31 C32 Dy -66.5(9) . . . . ?
C30 C31 C32 C33 1.1(16) . . . . ?
C31 C32 C33 Dy -65.5(11) . . . . ?
C31 C32 C33 C29 0.1(17) . . . . ?
C33 C29 C30 Dy -68.5(9) . . . . ?
C33 C29 C30 C31 1.8(14) . . . . ?

_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_jd010
_database_code_depnum_ccdc_archive 'CCDC 2120931'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H45 Dy N12'
_chemical_formula_sum            'C57 H45 Dy N12'
_chemical_formula_weight         1060.55
_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'
Dy Dy -0.1892 4.4098 '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                   12.6707(8)
_cell_length_b                   13.1442(8)
_cell_length_c                   15.7479(13)
_cell_angle_alpha                97.226(6)
_cell_angle_beta                 92.117(6)
_cell_angle_gamma                116.709(5)
_cell_volume                     2311.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21799
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      1.81
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.8241
_exptl_absorpt_correction_T_min  0.1508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1074
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -3 0.0670
5 -7 2 0.0730
-1 -1 -7 0.0970
1 1 7 0.0570
3 5 -5 0.0230
-4 -5 5 0.0230

_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.397
_diffrn_reflns_theta_min         1.809
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details      
;
 388 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.683
_reflns_d_resolution_low         11.263
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              15
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              -18
_reflns_number_gt                9617
_reflns_number_total             12170
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.018
_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)+(0.0885P)²+4.1739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
;
_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
Dy Dy 0.29263(2) 0.23580(2) 0.26188(2) 0.01196(8) Uani 1 1 d . . . . .
N1 N 0.0976(4) 0.2311(4) 0.2595(3) 0.0124(8) Uani 1 1 d . . . . .
N2 N -0.0076(4) 0.1474(4) 0.2307(3) 0.0143(8) Uani 1 1 d . . . . .
N3 N 0.0388(4) -0.0137(4) 0.2269(3) 0.0149(8) Uani 1 1 d . . . . .
N4 N 0.1475(4) 0.0484(4) 0.2647(3) 0.0157(9) Uani 1 1 d . . . . .
N5 N 0.3609(4) 0.1613(4) 0.1422(3) 0.0147(8) Uani 1 1 d . . . . .
N6 N 0.4729(4) 0.2190(4) 0.1307(3) 0.0156(9) Uani 1 1 d . . . . .
N7 N 0.4713(4) 0.4015(4) 0.1462(3) 0.0136(8) Uani 1 1 d . . . . .
N8 N 0.3581(4) 0.3597(4) 0.1561(3) 0.0132(8) Uani 1 1 d . . . . .
N9 N 0.4740(4) 0.2770(4) 0.3405(3) 0.0127(8) Uani 1 1 d . . . . .
N10 N 0.5315(4) 0.3902(4) 0.3579(3) 0.0133(8) Uani 1 1 d . . . . .
N11 N 0.3684(4) 0.4157(4) 0.4166(3) 0.0134(8) Uani 1 1 d . . . . .
N12 N 0.2917(4) 0.3057(4) 0.4086(3) 0.0126(8) Uani 1 1 d . . . . .
C1 C -0.0263(5) 0.0376(4) 0.2058(3) 0.0148(10) Uani 1 1 d . . . . .
C2 C 0.5277(5) 0.3357(4) 0.1498(3) 0.0143(9) Uani 1 1 d . . . . .
C3 C 0.4690(4) 0.4503(4) 0.3767(3) 0.0124(9) Uani 1 1 d . . . . .
C4 C -0.1452(5) -0.0419(4) 0.1596(3) 0.0142(10) Uani 1 1 d . . . . .
C5 C -0.2412(5) -0.0163(5) 0.1620(4) 0.0188(11) Uani 1 1 d . . . . .
H5 H -0.230240 0.054940 0.193380 0.023 Uiso 1 1 calc R U . . .
C6 C -0.3508(5) -0.0925(5) 0.1199(4) 0.0187(11) Uani 1 1 d . . . . .
H6 H -0.414319 -0.072825 0.121819 0.022 Uiso 1 1 calc R U . . .
C7 C -0.3698(5) -0.1990(5) 0.0741(4) 0.0205(11) Uani 1 1 d . . . . .
H7 H -0.445891 -0.252266 0.045739 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2763(5) -0.2246(5) 0.0712(4) 0.0202(11) Uani 1 1 d . . . . .
H8 H -0.287924 -0.295994 0.039667 0.024 Uiso 1 1 calc R U . . .
C9 C -0.1652(5) -0.1486(5) 0.1132(4) 0.0173(10) Uani 1 1 d . . . . .
H9 H -0.102029 -0.168745 0.110670 0.021 Uiso 1 1 calc R U . . .
C10 C 0.0924(5) 0.3317(4) 0.3011(3) 0.0147(10) Uani 1 1 d . . . . .
C11 C 0.1911(5) 0.4383(4) 0.3031(3) 0.0135(9) Uani 1 1 d . . . . .
H11 H 0.258369 0.442243 0.276156 0.016 Uiso 1 1 calc R U . . .
C12 C 0.1925(5) 0.5382(5) 0.3437(4) 0.0195(11) Uani 1 1 d . . . . .
H12 H 0.260434 0.610437 0.344937 0.023 Uiso 1 1 calc R U . . .
C13 C 0.0944(5) 0.5325(5) 0.3827(4) 0.0199(11) Uani 1 1 d . . . . .
H13 H 0.094398 0.601172 0.410121 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0040(5) 0.4268(5) 0.3820(4) 0.0222(12) Uani 1 1 d . . . . .
H14 H -0.071118 0.423185 0.409100 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0048(5) 0.3266(5) 0.3418(4) 0.0186(11) Uani 1 1 d . . . . .
H15 H -0.071880 0.254163 0.342019 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1941(5) -0.0219(4) 0.2970(3) 0.0139(9) Uani 1 1 d . . . . .
C17 C 0.1784(5) -0.1260(4) 0.2478(4) 0.0170(10) Uani 1 1 d . . . . .
H17 H 0.133274 -0.152893 0.192989 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2295(5) -0.1889(4) 0.2802(4) 0.0189(11) Uani 1 1 d . . . . .
H18 H 0.219595 -0.258958 0.247379 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2952(5) -0.1498(5) 0.3607(4) 0.0218(12) Uani 1 1 d . . . . .
H19 H 0.330086 -0.193024 0.382671 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3098(5) -0.0476(4) 0.4087(4) 0.0174(10) Uani 1 1 d . . . . .
H20 H 0.354388 -0.021229 0.463679 0.021 Uiso 1 1 calc R U . . .
C21 C 0.2596(5) 0.0165(5) 0.3769(4) 0.0172(10) Uani 1 1 d . . . . .
H21 H 0.270197 0.086638 0.409983 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6573(5) 0.3950(5) 0.1548(3) 0.0152(10) Uani 1 1 d . . . . .
C23 C 0.7228(5) 0.3371(5) 0.1743(3) 0.0191(11) Uani 1 1 d . . . . .
H23 H 0.682536 0.258477 0.181761 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8455(5) 0.3938(6) 0.1828(4) 0.0254(13) Uani 1 1 d . . . . .
H24 H 0.889059 0.353571 0.195270 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9064(5) 0.5103(6) 0.1732(4) 0.0267(13) Uani 1 1 d . . . . .
H25 H 0.990765 0.549559 0.180339 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8427(5) 0.5671(6) 0.1535(4) 0.0278(13) Uani 1 1 d . . . . .
H26 H 0.883353 0.645922 0.146767 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7206(5) 0.5108(5) 0.1434(4) 0.0217(11) Uani 1 1 d . . . . .
H27 H 0.678080 0.550966 0.128411 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3090(5) 0.0477(4) 0.0926(3) 0.0139(9) Uani 1 1 d . . . . .
C29 C 0.1889(5) -0.0025(4) 0.0630(3) 0.0172(10) Uani 1 1 d . . . . .
H29 H 0.144296 0.038399 0.075781 0.021 Uiso 1 1 calc R U . . .
C30 C 0.1345(5) -0.1119(5) 0.0151(4) 0.0218(11) Uani 1 1 d . . . . .
H30 H 0.052453 -0.145881 -0.004814 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1985(6) -0.1727(5) -0.0042(4) 0.0264(13) Uani 1 1 d . . . . .
H31 H 0.160558 -0.247962 -0.037021 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3185(6) -0.1221(5) 0.0249(4) 0.0227(12) Uani 1 1 d . . . . .
H32 H 0.362704 -0.163293 0.011718 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3748(5) -0.0124(5) 0.0730(4) 0.0200(11) Uani 1 1 d . . . . .
H33 H 0.457072 0.021646 0.092362 0.024 Uiso 1 1 calc R U . . .
C34 C 0.3077(5) 0.4278(5) 0.1254(3) 0.0161(10) Uani 1 1 d . . . . .
C35 C 0.3724(5) 0.5476(5) 0.1305(4) 0.0205(11) Uani 1 1 d . . . . .
H35 H 0.454594 0.586056 0.150682 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3157(6) 0.6089(5) 0.1060(4) 0.0282(14) Uani 1 1 d . . . . .
H36 H 0.359203 0.690305 0.110059 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1968(6) 0.5543(5) 0.0756(4) 0.0253(13) Uani 1 1 d . . . . .
H37 H 0.158968 0.597857 0.058928 0.030 Uiso 1 1 calc R U . . .
C38 C 0.1324(6) 0.4351(5) 0.0695(4) 0.0236(12) Uani 1 1 d . . . . .
H38 H 0.050689 0.396901 0.048037 0.028 Uiso 1 1 calc R U . . .
C39 C 0.1877(5) 0.3728(5) 0.0947(4) 0.0189(11) Uani 1 1 d . . . . .
H39 H 0.143615 0.291483 0.091096 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5307(5) 0.5742(4) 0.3709(3) 0.0167(10) Uani 1 1 d . . . . .
C41 C 0.6186(5) 0.6141(5) 0.3155(4) 0.0197(11) Uani 1 1 d . . . . .
H41 H 0.638857 0.560936 0.282632 0.024 Uiso 1 1 calc R U . . .
C42 C 0.6769(6) 0.7296(5) 0.3075(4) 0.0270(13) Uani 1 1 d . . . . .
H42 H 0.736053 0.755397 0.268980 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6484(6) 0.8068(5) 0.3559(4) 0.0290(14) Uani 1 1 d . . . . .
H43 H 0.689021 0.886332 0.351193 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5613(6) 0.7694(5) 0.4112(5) 0.0296(14) Uani 1 1 d . . . . .
H44 H 0.541710 0.823367 0.443662 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5021(5) 0.6536(5) 0.4196(4) 0.0193(11) Uani 1 1 d . . . . .
H45 H 0.442724 0.628313 0.457982 0.023 Uiso 1 1 calc R U . . .
C46 C 0.5475(5) 0.2233(4) 0.3502(3) 0.0143(10) Uani 1 1 d . . . . .
C47 C 0.5144(5) 0.1144(4) 0.3044(3) 0.0152(10) Uani 1 1 d . . . . .
H47 H 0.443523 0.077239 0.265985 0.018 Uiso 1 1 calc R U . . .
C48 C 0.5846(5) 0.0594(5) 0.3145(4) 0.0183(11) Uani 1 1 d . . . . .
H48 H 0.562877 -0.014117 0.281662 0.022 Uiso 1 1 calc R U . . .
C49 C 0.6854(5) 0.1116(5) 0.3720(4) 0.0205(11) Uani 1 1 d . . . . .
H49 H 0.732835 0.073579 0.379495 0.025 Uiso 1 1 calc R U . . .
C50 C 0.7177(5) 0.2194(5) 0.4190(4) 0.0203(11) Uani 1 1 d . . . . .
H50 H 0.786627 0.254339 0.459400 0.024 Uiso 1 1 calc R U . . .
C51 C 0.6513(5) 0.2767(5) 0.4080(4) 0.0167(10) Uani 1 1 d . . . . .
H51 H 0.675419 0.351680 0.439314 0.020 Uiso 1 1 calc R U . . .
C52 C 0.2027(5) 0.2849(5) 0.4665(3) 0.0145(10) Uani 1 1 d . . . . .
C53 C 0.2073(5) 0.3700(5) 0.5310(4) 0.0185(11) Uani 1 1 d . . . . .
H53 H 0.272850 0.445019 0.538891 0.022 Uiso 1 1 calc R U . . .
C54 C 0.1167(5) 0.3456(5) 0.5838(4) 0.0203(11) Uani 1 1 d . . . . .
H54 H 0.119806 0.404251 0.627270 0.024 Uiso 1 1 calc R U . . .
C55 C 0.0223(5) 0.2367(5) 0.5736(4) 0.0225(12) Uani 1 1 d . . . . .
H55 H -0.039038 0.220475 0.610533 0.027 Uiso 1 1 calc R U . . .
C56 C 0.0160(5) 0.1505(5) 0.5098(4) 0.0209(11) Uani 1 1 d . . . . .
H56 H -0.049857 0.075801 0.502508 0.025 Uiso 1 1 calc R U . . .
C57 C 0.1064(5) 0.1741(5) 0.4568(4) 0.0184(11) Uani 1 1 d . . . . .
H57 H 0.103111 0.114897 0.413745 0.022 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
Dy N1 2.443(4) . ?
Dy N4 2.327(5) . ?
Dy N5 2.382(4) . ?
Dy N8 2.385(4) . ?
Dy N9 2.368(4) . ?
Dy N12 2.379(4) . ?
N1 N2 1.305(6) . ?
N1 C10 1.431(6) . ?
N2 C1 1.355(6) . ?
N3 N4 1.313(6) . ?
N3 C1 1.335(7) . ?
N4 C16 1.431(6) . ?
N5 N6 1.307(6) . ?
N5 C28 1.435(7) . ?
N6 C2 1.356(7) . ?
N7 N8 1.309(6) . ?
N7 C2 1.351(6) . ?
N8 C34 1.429(6) . ?
N9 N10 1.315(6) . ?
N9 C46 1.413(6) . ?
N10 C3 1.365(6) . ?
N11 N12 1.316(6) . ?
N11 C3 1.355(6) . ?
N12 C52 1.428(6) . ?
C1 C4 1.484(7) . ?
C2 C22 1.462(7) . ?
C3 C40 1.473(7) . ?
C4 C5 1.400(7) . ?
C4 C9 1.404(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(7) . ?
C10 C15 1.387(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(7) . ?
C16 C21 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(7) . ?
C22 C27 1.404(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(8) . ?
C28 C33 1.402(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(8) . ?
C34 C39 1.391(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(8) . ?
C40 C45 1.401(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(7) . ?
C46 C51 1.404(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(7) . ?
C52 C57 1.403(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(8) . ?
C57 H57 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
N4 Dy N1 70.46(14) . . ?
N4 Dy N5 88.17(15) . . ?
N4 Dy N8 135.95(15) . . ?
N4 Dy N9 111.86(15) . . ?
N4 Dy N12 95.43(15) . . ?
N5 Dy N1 124.06(14) . . ?
N5 Dy N8 66.29(14) . . ?
N8 Dy N1 94.07(14) . . ?
N9 Dy N1 149.12(14) . . ?
N9 Dy N5 86.68(14) . . ?
N9 Dy N8 102.22(15) . . ?
N9 Dy N12 70.44(14) . . ?
N12 Dy N1 78.68(14) . . ?
N12 Dy N5 156.54(15) . . ?
N12 Dy N8 122.48(14) . . ?
N2 N1 Dy 130.4(3) . . ?
N2 N1 C10 112.3(4) . . ?
C10 N1 Dy 117.1(3) . . ?
N1 N2 C1 122.1(4) . . ?
N4 N3 C1 120.1(4) . . ?
N3 N4 Dy 133.4(3) . . ?
N3 N4 C16 111.7(4) . . ?
C16 N4 Dy 113.0(3) . . ?
N6 N5 Dy 117.1(3) . . ?
N6 N5 C28 110.9(4) . . ?
C28 N5 Dy 129.8(3) . . ?
N5 N6 C2 119.6(4) . . ?
N8 N7 C2 120.7(4) . . ?
N7 N8 Dy 115.2(3) . . ?
N7 N8 C34 111.9(4) . . ?
C34 N8 Dy 128.6(3) . . ?
N10 N9 Dy 104.9(3) . . ?
N10 N9 C46 113.4(4) . . ?
C46 N9 Dy 138.2(3) . . ?
N9 N10 C3 119.0(4) . . ?
N12 N11 C3 120.8(4) . . ?
N11 N12 Dy 102.9(3) . . ?
N11 N12 C52 112.3(4) . . ?
C52 N12 Dy 135.0(3) . . ?
N2 C1 C4 115.0(4) . . ?
N3 C1 N2 129.6(5) . . ?
N3 C1 C4 114.6(4) . . ?
N6 C2 C22 117.6(4) . . ?
N7 C2 N6 124.0(5) . . ?
N7 C2 C22 116.8(5) . . ?
N10 C3 C40 116.0(4) . . ?
N11 C3 N10 127.0(4) . . ?
N11 C3 C40 115.5(4) . . ?
C5 C4 C1 122.4(5) . . ?
C5 C4 C9 117.7(5) . . ?
C9 C4 C1 119.9(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 N1 118.1(5) . . ?
C15 C10 N1 122.7(5) . . ?
C15 C10 C11 119.2(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 N4 121.5(5) . . ?
C21 C16 N4 118.5(4) . . ?
C21 C16 C17 120.0(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.9(5) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C2 119.9(5) . . ?
C23 C22 C27 117.9(5) . . ?
C27 C22 C2 122.2(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(5) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 N5 117.6(4) . . ?
C29 C28 C33 119.9(5) . . ?
C33 C28 N5 122.5(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(6) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.2(5) . . ?
C32 C33 H33 120.4 . . ?
C35 C34 N8 122.3(5) . . ?
C39 C34 N8 118.0(5) . . ?
C39 C34 C35 119.5(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(6) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C3 119.8(5) . . ?
C41 C40 C45 118.8(5) . . ?
C45 C40 C3 121.4(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(6) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 120.2 . . ?
C44 C45 C40 119.5(6) . . ?
C44 C45 H45 120.2 . . ?
C47 C46 N9 119.5(5) . . ?
C47 C46 C51 119.5(5) . . ?
C51 C46 N9 120.9(4) . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.9(5) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 H51 120.3 . . ?
C50 C51 C46 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C53 C52 N12 122.8(5) . . ?
C53 C52 C57 119.2(5) . . ?
C57 C52 N12 118.1(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(5) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.2(5) . . ?
C56 C57 H57 119.9 . . ?

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
Dy N1 N2 C1 9.4(7) . . . . ?
Dy N1 C10 C11 30.2(6) . . . . ?
Dy N1 C10 C15 -147.5(4) . . . . ?
Dy N4 C16 C17 -122.8(4) . . . . ?
Dy N4 C16 C21 54.7(5) . . . . ?
Dy N5 N6 C2 -35.0(5) . . . . ?
Dy N5 C28 C29 48.6(6) . . . . ?
Dy N5 C28 C33 -131.9(4) . . . . ?
Dy N8 C34 C35 122.1(5) . . . . ?
Dy N8 C34 C39 -53.7(6) . . . . ?
Dy N9 N10 C3 37.0(5) . . . . ?
Dy N9 C46 C47 -0.3(8) . . . . ?
Dy N9 C46 C51 -177.8(4) . . . . ?
Dy N12 C52 C53 -146.6(4) . . . . ?
Dy N12 C52 C57 32.8(7) . . . . ?
N1 N2 C1 N3 21.8(8) . . . . ?
N1 N2 C1 C4 -168.9(5) . . . . ?
N1 C10 C11 C12 -178.7(5) . . . . ?
N1 C10 C15 C14 179.1(5) . . . . ?
N2 N1 C10 C11 -154.0(5) . . . . ?
N2 N1 C10 C15 28.4(7) . . . . ?
N2 C1 C4 C5 -17.0(7) . . . . ?
N2 C1 C4 C9 164.9(5) . . . . ?
N3 N4 C16 C17 43.6(7) . . . . ?
N3 N4 C16 C21 -138.9(5) . . . . ?
N3 C1 C4 C5 154.0(5) . . . . ?
N3 C1 C4 C9 -24.2(7) . . . . ?
N4 N3 C1 N2 -13.5(8) . . . . ?
N4 N3 C1 C4 177.1(4) . . . . ?
N4 C16 C17 C18 177.3(5) . . . . ?
N4 C16 C21 C20 -177.6(5) . . . . ?
N5 N6 C2 N7 -28.5(7) . . . . ?
N5 N6 C2 C22 166.4(4) . . . . ?
N5 C28 C29 C30 -179.8(5) . . . . ?
N5 C28 C33 C32 179.8(5) . . . . ?
N6 N5 C28 C29 -149.1(5) . . . . ?
N6 N5 C28 C33 30.4(6) . . . . ?
N6 C2 C22 C23 -25.4(7) . . . . ?
N6 C2 C22 C27 156.8(5) . . . . ?
N7 N8 C34 C35 -33.2(7) . . . . ?
N7 N8 C34 C39 151.0(5) . . . . ?
N7 C2 C22 C23 168.4(5) . . . . ?
N7 C2 C22 C27 -9.4(8) . . . . ?
N8 N7 C2 N6 26.3(8) . . . . ?
N8 N7 C2 C22 -168.5(4) . . . . ?
N8 C34 C35 C36 -174.9(5) . . . . ?
N8 C34 C39 C38 175.8(5) . . . . ?
N9 N10 C3 N11 31.8(8) . . . . ?
N9 N10 C3 C40 -162.9(4) . . . . ?
N9 C46 C47 C48 -178.7(5) . . . . ?
N9 C46 C51 C50 176.8(5) . . . . ?
N10 N9 C46 C47 -155.0(5) . . . . ?
N10 N9 C46 C51 27.5(7) . . . . ?
N10 C3 C40 C41 27.2(7) . . . . ?
N10 C3 C40 C45 -153.5(5) . . . . ?
N11 N12 C52 C53 -7.8(7) . . . . ?
N11 N12 C52 C57 171.6(4) . . . . ?
N11 C3 C40 C41 -165.9(5) . . . . ?
N11 C3 C40 C45 13.5(7) . . . . ?
N12 N11 C3 N10 -30.5(8) . . . . ?
N12 N11 C3 C40 164.2(4) . . . . ?
N12 C52 C53 C54 178.2(5) . . . . ?
N12 C52 C57 C56 -178.1(5) . . . . ?
C1 N3 N4 Dy -28.6(7) . . . . ?
C1 N3 N4 C16 168.8(4) . . . . ?
C1 C4 C5 C6 -178.8(5) . . . . ?
C1 C4 C9 C8 178.7(5) . . . . ?
C2 N7 N8 Dy 38.5(6) . . . . ?
C2 N7 N8 C34 -162.6(5) . . . . ?
C2 C22 C23 C24 -177.2(5) . . . . ?
C2 C22 C27 C26 176.0(5) . . . . ?
C3 N11 N12 Dy -38.5(5) . . . . ?
C3 N11 N12 C52 170.0(4) . . . . ?
C3 C40 C41 C42 178.9(5) . . . . ?
C3 C40 C45 C44 -179.0(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C5 C4 C9 C8 0.5(8) . . . . ?
C5 C6 C7 C8 -1.0(8) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C4 -0.7(8) . . . . ?
C9 C4 C5 C6 -0.6(8) . . . . ?
C10 N1 N2 C1 -165.7(4) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C10 C15 C14 1.5(8) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C10 -0.9(8) . . . . ?
C15 C10 C11 C12 -0.9(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C16 C21 C20 0.0(8) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C19 C20 C21 C16 0.3(9) . . . . ?
C21 C16 C17 C18 -0.2(8) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C23 C22 C27 C26 -1.9(8) . . . . ?
C23 C24 C25 C26 -1.3(9) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C25 C26 C27 C22 1.5(9) . . . . ?
C27 C22 C23 C24 0.7(8) . . . . ?
C28 N5 N6 C2 160.1(4) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C29 C28 C33 C32 -0.7(8) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C30 C31 C32 C33 0.1(9) . . . . ?
C31 C32 C33 C28 0.3(9) . . . . ?
C33 C28 C29 C30 0.6(8) . . . . ?
C34 C35 C36 C37 -0.8(10) . . . . ?
C35 C34 C39 C38 -0.1(8) . . . . ?
C35 C36 C37 C38 0.0(10) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
C37 C38 C39 C34 -0.7(9) . . . . ?
C39 C34 C35 C36 0.8(9) . . . . ?
C40 C41 C42 C43 0.7(9) . . . . ?
C41 C40 C45 C44 0.3(8) . . . . ?
C41 C42 C43 C44 -0.9(10) . . . . ?
C42 C43 C44 C45 0.8(10) . . . . ?
C43 C44 C45 C40 -0.5(9) . . . . ?
C45 C40 C41 C42 -0.4(9) . . . . ?
C46 N9 N10 C3 -160.2(4) . . . . ?
C46 C47 C48 C49 2.0(8) . . . . ?
C47 C46 C51 C50 -0.7(8) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C48 C49 C50 C51 -1.1(9) . . . . ?
C49 C50 C51 C46 1.9(9) . . . . ?
C51 C46 C47 C48 -1.2(8) . . . . ?
C52 C53 C54 C55 0.9(8) . . . . ?
C53 C52 C57 C56 1.3(8) . . . . ?
C53 C54 C55 C56 -0.7(9) . . . . ?
C54 C55 C56 C57 0.8(9) . . . . ?
C55 C56 C57 C52 -1.2(8) . . . . ?
C57 C52 C53 C54 -1.2(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_jd057bt
_database_code_depnum_ccdc_archive 'CCDC 2120934'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT971_jd057bt             
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Yb              4.49 eA-3  
RESPONSE:  Fourier truncation error
;
_vrf_PLAT342_jd057bt             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04273 Ang.  
RESPONSE: The connectivity is correct and the strucural motif is not affected by this alert
;
_vrf_PLAT972_jd057bt             
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Yb             -3.30 eA-3  
RESPONSE:  Fourier truncation error
;

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 N4 Yb'
_chemical_formula_sum            'C33 H33 N4 Yb'
_chemical_formula_weight         658.67
_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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.179(2)
_cell_length_b                   11.509(2)
_cell_length_c                   12.716(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.62(3)
_cell_angle_gamma                90
_cell_volume                     1411.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32486
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.12
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  0.7106
_exptl_absorpt_correction_T_min  0.3431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             658
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -2 5 0.1160
0 -3 -5 0.1090
-2 5 -3 0.0220
2 -5 3 0.0390
-3 -1 2 0.1210
5 1 -3 0.1530
0 3 5 0.0940

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12584
_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         26.000
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 529 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.679
_reflns_d_resolution_low         9.612
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                5320
_reflns_number_total             5536
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.548
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details 
;
 Flack x determined using 2244 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     655
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.040
_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)+(0.1026P)²+33.3020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C11, C25, C12, C7, C2, C24, C26, C9, C17, C33, C28, C31, C27, C22, C8, C13,
 C16, C20, C3, C18, C10, C1, C29, N3, C15, N2, N1, N4, Yb, C6, C14, C21, C30,
 C4, C5, C32, C23, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C25 \\sim C12 \\sim C7 \\sim C2 \\sim C24 \\sim C26 \\sim C9 \\sim
C17 \\sim C33 \\sim C28 \\sim C31 \\sim C27 \\sim C22 \\sim C8 \\sim C13 \\sim
C16 \\sim C20 \\sim C3 \\sim C18 \\sim C10 \\sim C1 \\sim C29 \\sim N3 \\sim
C15 \\sim N2 \\sim N1 \\sim N4 \\sim Yb \\sim C6 \\sim C14 \\sim C21 \\sim C30
\\sim C4 \\sim C5 \\sim C32 \\sim C23 \\sim C19: within 2.5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2.5A
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C31(H31), C4(H4), C32(H32), C21(H21), C23(H23), C33(H33), C13(H13),
 C30(H30), C14(H14), C20(H20), C19(H19), C3(H3), C16(H16), C29(H29), C15(H15),
 C22(H22), C17(H17), C7(H7), C28(H28), C24(H24), C26(H26), C27(H27), C25(H25)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C)
;
_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
Yb Yb 0.56286(7) 0.17069(10) 0.82650(6) 0.0303(3) Uani 1 1 d . U . . .
N1 N 0.593(2) 0.3204(18) 0.7126(17) 0.033(2) Uani 1 1 d . U . . .
N4 N 0.7965(16) 0.159(2) 0.8355(13) 0.034(2) Uani 1 1 d . U . . .
C6 C 1.044(2) 0.205(2) 0.5036(18) 0.034(3) Uani 1 1 d . U . . .
H6 H 1.113260 0.149991 0.502531 0.041 Uiso 1 1 calc R U . . .
N3 N 0.8564(16) 0.1889(17) 0.7613(13) 0.030(3) Uani 1 1 d . U . . .
C31 C 0.449(4) 0.197(3) 0.988(3) 0.072(4) Uani 1 1 d . U . . .
H31 H 0.379607 0.148687 0.999733 0.086 Uiso 1 1 calc R U . . .
C4 C 0.908(2) 0.368(2) 0.4319(18) 0.032(3) Uani 1 1 d . U . . .
H4 H 0.882039 0.428306 0.378268 0.039 Uiso 1 1 calc R U . . .
C32 C 0.581(3) 0.176(5) 1.037(2) 0.068(4) Uani 1 1 d . U . . .
H32 H 0.618502 0.107603 1.077670 0.082 Uiso 1 1 calc R U . . .
C18 C 0.890(2) 0.096(2) 0.924(2) 0.035(3) Uani 1 1 d . U . . .
C12 C 0.491(2) 0.414(2) 0.683(2) 0.034(3) Uani 1 1 d . U . . .
C1 C 0.794(2) 0.259(2) 0.6751(19) 0.031(3) Uani 1 1 d . U . . .
C21 C 1.069(3) -0.029(3) 1.098(3) 0.051(4) Uani 1 1 d . U . . .
H21 H 1.132019 -0.072431 1.156234 0.061 Uiso 1 1 calc R U . . .
C23 C 0.838(3) 0.013(2) 0.984(2) 0.040(3) Uani 1 1 d . U . . .
H23 H 0.741055 -0.000674 0.963697 0.048 Uiso 1 1 calc R U . . .
C33 C 0.660(5) 0.273(3) 1.017(3) 0.065(4) Uani 1 1 d . U . . .
H33 H 0.757365 0.284551 1.041901 0.078 Uiso 1 1 calc R U . . .
C13 C 0.541(3) 0.527(2) 0.679(2) 0.038(3) Uani 1 1 d . U . . .
H13 H 0.636531 0.539962 0.689809 0.046 Uiso 1 1 calc R U . . .
C30 C 0.417(5) 0.288(3) 0.924(3) 0.071(4) Uani 1 1 d . U . . .
H30 H 0.328882 0.309487 0.873848 0.085 Uiso 1 1 calc R U . . .
C5 C 1.007(2) 0.287(2) 0.4258(19) 0.034(3) Uani 1 1 d . U . . .
C14 C 0.451(3) 0.618(2) 0.659(2) 0.040(4) Uani 1 1 d . U . . .
H14 H 0.483396 0.695078 0.657706 0.048 Uiso 1 1 calc R U . . .
C2 C 0.877(2) 0.274(2) 0.5956(18) 0.031(3) Uani 1 1 d . U . . .
C20 C 1.118(3) 0.055(3) 1.042(2) 0.050(4) Uani 1 1 d . U . . .
H20 H 1.214406 0.071548 1.066328 0.060 Uiso 1 1 calc R U . . .
N2 N 0.6815(19) 0.3308(17) 0.6565(15) 0.029(3) Uani 1 1 d . U . . .
C19 C 1.031(3) 0.115(2) 0.952(2) 0.042(3) Uani 1 1 d . U . . .
H19 H 1.067551 0.168053 0.911170 0.051 Uiso 1 1 calc R U . . .
C8 C 1.071(2) 0.289(3) 0.3295(19) 0.043(4) Uani 1 1 d . U . . .
C3 C 0.845(2) 0.363(2) 0.5144(18) 0.032(3) Uani 1 1 d . U . . .
H3 H 0.778736 0.420392 0.516047 0.038 Uiso 1 1 calc R U . . .
C16 C 0.262(3) 0.485(2) 0.643(2) 0.044(4) Uani 1 1 d . U . . .
H16 H 0.166078 0.471611 0.627211 0.053 Uiso 1 1 calc R U . . .
C10 C 1.211(3) 0.240(3) 0.354(3) 0.060(6) Uani 1 1 d . U . . .
H10A H 1.276620 0.286144 0.412473 0.090 Uiso 1 1 calc R U . . .
H10B H 1.238393 0.241973 0.286943 0.090 Uiso 1 1 calc R U . . .
H10C H 1.210886 0.159768 0.379249 0.090 Uiso 1 1 calc R U . . .
C29 C 0.548(4) 0.349(3) 0.946(3) 0.067(4) Uani 1 1 d . U . . .
H29 H 0.560518 0.424287 0.919938 0.080 Uiso 1 1 calc R U . . .
C15 C 0.311(3) 0.596(2) 0.640(2) 0.043(4) Uani 1 1 d . U . . .
H15 H 0.247564 0.658678 0.626065 0.051 Uiso 1 1 calc R U . . .
C22 C 0.928(3) -0.048(2) 1.070(2) 0.046(4) Uani 1 1 d . U . . .
H22 H 0.893441 -0.103584 1.110140 0.055 Uiso 1 1 calc R U . . .
C17 C 0.355(3) 0.394(2) 0.667(2) 0.042(3) Uani 1 1 d . U . . .
H17 H 0.323729 0.317591 0.673930 0.050 Uiso 1 1 calc R U . . .
C7 C 0.978(2) 0.198(2) 0.5910(18) 0.034(3) Uani 1 1 d . U . . .
H7 H 1.006711 0.138552 0.645715 0.041 Uiso 1 1 calc R U . . .
C28 C 0.345(4) 0.065(3) 0.714(3) 0.070(4) Uani 1 1 d . U . . .
H28 H 0.260622 0.099585 0.714350 0.084 Uiso 1 1 calc R U . . .
C24 C 0.418(4) 0.088(3) 0.634(3) 0.065(4) Uani 1 1 d . U . . .
H24 H 0.384899 0.139818 0.573296 0.078 Uiso 1 1 calc R U . . .
C26 C 0.540(4) -0.042(3) 0.748(3) 0.065(4) Uani 1 1 d . U . . .
H26 H 0.606300 -0.099993 0.782258 0.078 Uiso 1 1 calc R U . . .
C27 C 0.423(4) -0.017(3) 0.790(3) 0.069(4) Uani 1 1 d . U . . .
H27 H 0.404727 -0.047915 0.853164 0.083 Uiso 1 1 calc R U . . .
C11 C 0.986(3) 0.188(4) 0.247(2) 0.063(6) Uani 1 1 d . U . . .
H11A H 1.008356 0.112516 0.283578 0.095 Uiso 1 1 calc R U . . .
H11B H 1.012751 0.187832 0.178961 0.095 Uiso 1 1 calc R U . . .
H11C H 0.886557 0.202747 0.227283 0.095 Uiso 1 1 calc R U . . .
C9 C 1.044(4) 0.384(4) 0.258(3) 0.070(6) Uani 1 1 d . U . . .
H9A H 0.943250 0.393209 0.224597 0.106 Uiso 1 1 calc R U . . .
H9B H 1.086135 0.372033 0.200099 0.106 Uiso 1 1 calc R U . . .
H9C H 1.082330 0.454708 0.300277 0.106 Uiso 1 1 calc R U . . .
C25 C 0.549(4) 0.019(3) 0.658(3) 0.063(4) Uani 1 1 d . U . . .
H25 H 0.618375 0.018915 0.622869 0.076 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
Yb N1 2.33(2) . ?
Yb N4 2.348(16) . ?
Yb C31 2.68(3) . ?
Yb C32 2.62(3) . ?
Yb C33 2.58(3) . ?
Yb C30 2.59(4) . ?
Yb C29 2.59(3) . ?
Yb C28 2.53(3) . ?
Yb C24 2.60(3) . ?
Yb C26 2.63(3) . ?
Yb C27 2.54(3) . ?
Yb C25 2.73(4) . ?
N1 C12 1.46(3) . ?
N1 N2 1.32(3) . ?
N4 N3 1.32(2) . ?
N4 C18 1.42(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.33(3) . ?
C6 C7 1.47(3) . ?
N3 C1 1.35(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.31(5) . ?
C31 C30 1.31(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(3) . ?
C4 C3 1.39(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.44(6) . ?
C18 C23 1.42(3) . ?
C18 C19 1.38(3) . ?
C12 C13 1.40(3) . ?
C12 C17 1.36(4) . ?
C1 C2 1.52(3) . ?
C1 N2 1.37(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.38(4) . ?
C21 C22 1.38(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.38(3) . ?
C33 H33 0.9500 . ?
C33 C29 1.49(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.45(6) . ?
C5 C8 1.56(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.39(3) . ?
C2 C3 1.41(3) . ?
C2 C7 1.37(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.39(3) . ?
C19 H19 0.9500 . ?
C8 C10 1.47(4) . ?
C8 C11 1.62(5) . ?
C8 C9 1.39(4) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.36(4) . ?
C16 C17 1.38(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
C28 H28 0.9500 . ?
C28 C24 1.46(6) . ?
C28 C27 1.40(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.50(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.48(6) . ?
C26 C25 1.37(5) . ?
C27 H27 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C25 H25 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
N1 Yb N4 75.0(7) . . ?
N1 Yb C31 124.5(10) . . ?
N1 Yb C32 129.6(14) . . ?
N1 Yb C33 99.1(10) . . ?
N1 Yb C30 96.8(10) . . ?
N1 Yb C29 79.8(10) . . ?
N1 Yb C28 105.6(9) . . ?
N1 Yb C24 80.5(9) . . ?
N1 Yb C26 117.8(10) . . ?
N1 Yb C27 133.6(10) . . ?
N1 Yb C25 88.2(9) . . ?
N4 Yb C31 130.4(9) . . ?
N4 Yb C32 102.2(8) . . ?
N4 Yb C33 84.4(10) . . ?
N4 Yb C30 137.0(12) . . ?
N4 Yb C29 105.4(11) . . ?
N4 Yb C28 133.6(12) . . ?
N4 Yb C24 106.7(10) . . ?
N4 Yb C26 86.1(11) . . ?
N4 Yb C27 117.4(12) . . ?
N4 Yb C25 78.4(10) . . ?
C31 Yb C25 138.4(12) . . ?
C32 Yb C31 28.6(10) . . ?
C32 Yb C26 112.1(15) . . ?
C32 Yb C25 141.5(15) . . ?
C33 Yb C31 50.2(13) . . ?
C33 Yb C32 32.2(14) . . ?
C33 Yb C30 54.8(13) . . ?
C33 Yb C29 33.5(11) . . ?
C33 Yb C24 168.3(13) . . ?
C33 Yb C26 137.7(11) . . ?
C33 Yb C25 158.8(12) . . ?
C30 Yb C31 28.6(11) . . ?
C30 Yb C32 50.8(13) . . ?
C30 Yb C24 113.5(14) . . ?
C30 Yb C26 132.2(13) . . ?
C30 Yb C25 144.4(13) . . ?
C29 Yb C31 48.6(12) . . ?
C29 Yb C32 51.9(15) . . ?
C29 Yb C30 32.6(13) . . ?
C29 Yb C24 136.1(12) . . ?
C29 Yb C26 161.5(12) . . ?
C29 Yb C25 165.8(10) . . ?
C28 Yb C31 88.5(14) . . ?
C28 Yb C32 110.6(13) . . ?
C28 Yb C33 138.7(14) . . ?
C28 Yb C30 89.4(15) . . ?
C28 Yb C29 120.6(14) . . ?
C28 Yb C24 32.9(12) . . ?
C28 Yb C26 51.8(13) . . ?
C28 Yb C27 32.0(11) . . ?
C28 Yb C25 55.5(14) . . ?
C24 Yb C31 120.6(13) . . ?
C24 Yb C32 143.2(13) . . ?
C24 Yb C26 49.1(11) . . ?
C24 Yb C25 32.6(12) . . ?
C26 Yb C31 112.9(12) . . ?
C26 Yb C25 29.6(11) . . ?
C27 Yb C31 83.2(13) . . ?
C27 Yb C32 93.3(15) . . ?
C27 Yb C33 125.4(12) . . ?
C27 Yb C30 99.0(15) . . ?
C27 Yb C29 130.2(14) . . ?
C27 Yb C24 53.2(11) . . ?
C27 Yb C26 33.3(13) . . ?
C27 Yb C25 55.3(13) . . ?
C12 N1 Yb 119.1(15) . . ?
N2 N1 Yb 130.5(15) . . ?
N2 N1 C12 109.9(19) . . ?
N3 N4 Yb 129.9(12) . . ?
N3 N4 C18 110.8(17) . . ?
C18 N4 Yb 118.6(14) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 121(2) . . ?
C7 C6 H6 119.6 . . ?
N4 N3 C1 122.1(18) . . ?
Yb C31 H31 125.3 . . ?
C32 C31 Yb 73.1(18) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 Yb 72(2) . . ?
C30 C31 H31 121.2 . . ?
C30 C31 C32 118(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122(2) . . ?
Yb C32 H32 115.4 . . ?
C31 C32 Yb 78.3(18) . . ?
C31 C32 H32 125.9 . . ?
C31 C32 C33 108(4) . . ?
C33 C32 Yb 72.5(16) . . ?
C33 C32 H32 125.9 . . ?
C23 C18 N4 120(2) . . ?
C19 C18 N4 120(2) . . ?
C19 C18 C23 120(2) . . ?
C13 C12 N1 118(2) . . ?
C17 C12 N1 121(2) . . ?
C17 C12 C13 121(2) . . ?
N3 C1 C2 113.2(19) . . ?
N3 C1 N2 131(2) . . ?
N2 C1 C2 115.1(19) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 120(2) . . ?
C22 C21 H21 120.2 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120(2) . . ?
C22 C23 H23 120.0 . . ?
Yb C33 H33 115.4 . . ?
C32 C33 Yb 75.2(19) . . ?
C32 C33 H33 129.2 . . ?
C32 C33 C29 102(4) . . ?
C29 C33 Yb 73.3(19) . . ?
C29 C33 H33 129.2 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 120(2) . . ?
C14 C13 H13 120.2 . . ?
Yb C30 H30 112.3 . . ?
C31 C30 Yb 79(2) . . ?
C31 C30 H30 128.3 . . ?
C31 C30 C29 103(4) . . ?
C29 C30 Yb 73(2) . . ?
C29 C30 H30 128.3 . . ?
C6 C5 C4 118(2) . . ?
C6 C5 C8 120(2) . . ?
C4 C5 C8 122(2) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 119(3) . . ?
C15 C14 H14 120.6 . . ?
C3 C2 C1 122(2) . . ?
C7 C2 C1 122(2) . . ?
C7 C2 C3 116(2) . . ?
C21 C20 H20 118.8 . . ?
C21 C20 C19 122(3) . . ?
C19 C20 H20 118.8 . . ?
N1 N2 C1 121.8(19) . . ?
C18 C19 C20 118(2) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C5 C8 C11 103(2) . . ?
C10 C8 C5 116(2) . . ?
C10 C8 C11 98(3) . . ?
C9 C8 C5 118(3) . . ?
C9 C8 C10 115(3) . . ?
C9 C8 C11 101(3) . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119(2) . . ?
C17 C16 H16 120.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Yb C29 H29 118.8 . . ?
C33 C29 Yb 73.1(18) . . ?
C33 C29 H29 126.0 . . ?
C30 C29 Yb 74(2) . . ?
C30 C29 C33 108(3) . . ?
C30 C29 H29 126.0 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 122(2) . . ?
C16 C15 H15 119.2 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 120(3) . . ?
C23 C22 H22 120.1 . . ?
C12 C17 C16 120(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C6 C7 H7 119.1 . . ?
C2 C7 C6 122(2) . . ?
C2 C7 H7 119.1 . . ?
Yb C28 H28 115.3 . . ?
C24 C28 Yb 76.3(18) . . ?
C24 C28 H28 126.1 . . ?
C27 C28 Yb 74.5(19) . . ?
C27 C28 H28 126.1 . . ?
C27 C28 C24 108(4) . . ?
Yb C24 H24 118.6 . . ?
C28 C24 Yb 70.8(18) . . ?
C28 C24 H24 123.9 . . ?
C28 C24 C25 112(3) . . ?
C25 C24 Yb 78.2(18) . . ?
C25 C24 H24 123.9 . . ?
Yb C26 H26 120.9 . . ?
C27 C26 Yb 70.3(18) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 Yb 79(2) . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118(3) . . ?
Yb C27 H27 114.6 . . ?
C28 C27 Yb 73.5(18) . . ?
C28 C27 C26 103(3) . . ?
C28 C27 H27 128.5 . . ?
C26 C27 Yb 76.5(17) . . ?
C26 C27 H27 128.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Yb C25 H25 121.2 . . ?
C24 C25 Yb 69.2(19) . . ?
C24 C25 H25 130.8 . . ?
C26 C25 Yb 71(2) . . ?
C26 C25 C24 98(3) . . ?
C26 C25 H25 130.8 . . ?

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
Yb N1 C12 C13 141.0(19) . . . . ?
Yb N1 C12 C17 -34(3) . . . . ?
Yb N1 N2 C1 -13(3) . . . . ?
Yb N4 N3 C1 17(3) . . . . ?
Yb N4 C18 C23 20(3) . . . . ?
Yb N4 C18 C19 -161(2) . . . . ?
Yb C31 C32 C33 67(2) . . . . ?
Yb C31 C30 C29 -70(2) . . . . ?
Yb C32 C33 C29 69(2) . . . . ?
Yb C33 C29 C30 66(2) . . . . ?
Yb C30 C29 C33 -66(2) . . . . ?
Yb C28 C24 C25 68(2) . . . . ?
Yb C28 C27 C26 -71(2) . . . . ?
Yb C24 C25 C26 66(2) . . . . ?
Yb C26 C27 C28 69(2) . . . . ?
Yb C26 C25 C24 -64.6(19) . . . . ?
N1 C12 C13 C14 -175(2) . . . . ?
N1 C12 C17 C16 178(2) . . . . ?
N4 N3 C1 C2 -176(2) . . . . ?
N4 N3 C1 N2 16(4) . . . . ?
N4 C18 C23 C22 -180(3) . . . . ?
N4 C18 C19 C20 178(3) . . . . ?
C6 C5 C8 C10 -28(4) . . . . ?
C6 C5 C8 C11 78(3) . . . . ?
C6 C5 C8 C9 -172(3) . . . . ?
N3 N4 C18 C23 -151(2) . . . . ?
N3 N4 C18 C19 28(3) . . . . ?
N3 C1 C2 C3 -166(2) . . . . ?
N3 C1 C2 C7 20(3) . . . . ?
N3 C1 N2 N1 -18(4) . . . . ?
C31 C32 C33 Yb -71(3) . . . . ?
C31 C32 C33 C29 -2(4) . . . . ?
C31 C30 C29 Yb 74(3) . . . . ?
C31 C30 C29 C33 9(4) . . . . ?
C4 C5 C8 C10 154(3) . . . . ?
C4 C5 C8 C11 -100(3) . . . . ?
C4 C5 C8 C9 10(4) . . . . ?
C32 C31 C30 Yb 59(3) . . . . ?
C32 C31 C30 C29 -11(5) . . . . ?
C32 C33 C29 Yb -71(2) . . . . ?
C32 C33 C29 C30 -4(3) . . . . ?
C18 N4 N3 C1 -173(2) . . . . ?
C18 C23 C22 C21 0(5) . . . . ?
C12 N1 N2 C1 175(2) . . . . ?
C12 C13 C14 C15 -1(4) . . . . ?
C1 C2 C3 C4 -171(2) . . . . ?
C1 C2 C7 C6 171(2) . . . . ?
C21 C20 C19 C18 5(5) . . . . ?
C23 C18 C19 C20 -3(4) . . . . ?
C13 C12 C17 C16 3(4) . . . . ?
C13 C14 C15 C16 0(4) . . . . ?
C30 C31 C32 Yb -59(3) . . . . ?
C30 C31 C32 C33 8(5) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C5 C4 C3 C2 -1(4) . . . . ?
C2 C1 N2 N1 174(2) . . . . ?
C20 C21 C22 C23 2(5) . . . . ?
N2 N1 C12 C13 -46(3) . . . . ?
N2 N1 C12 C17 139(3) . . . . ?
N2 C1 C2 C3 4(3) . . . . ?
N2 C1 C2 C7 -169(2) . . . . ?
C19 C18 C23 C22 1(4) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C3 C4 C5 C8 177(2) . . . . ?
C3 C2 C7 C6 -3(3) . . . . ?
C15 C16 C17 C12 -4(4) . . . . ?
C22 C21 C20 C19 -5(5) . . . . ?
C17 C12 C13 C14 0(4) . . . . ?
C17 C16 C15 C14 2(4) . . . . ?
C7 C6 C5 C4 2(3) . . . . ?
C7 C6 C5 C8 -176(2) . . . . ?
C7 C2 C3 C4 3(3) . . . . ?
C28 C24 C25 Yb -63(2) . . . . ?
C28 C24 C25 C26 3(3) . . . . ?
C24 C28 C27 Yb 70(2) . . . . ?
C24 C28 C27 C26 -2(3) . . . . ?
C27 C28 C24 Yb -69(2) . . . . ?
C27 C28 C24 C25 -1(4) . . . . ?
C27 C26 C25 Yb 60(3) . . . . ?
C27 C26 C25 C24 -4(4) . . . . ?
C25 C26 C27 Yb -65(3) . . . . ?
C25 C26 C27 C28 4(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_jd068
_database_code_depnum_ccdc_archive 'CCDC 2120932'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H53 N4 Sm'
_chemical_formula_sum            'C43 H53 N4 Sm'
_chemical_formula_weight         776.24
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.8627(11)
_cell_length_b                   10.1803(5)
_cell_length_c                   17.1284(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.217(4)
_cell_angle_gamma                90
_cell_volume                     3764.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23038
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.8188
_exptl_absorpt_correction_T_min  0.3666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -7 0.0890
1 2 7 0.1030
7 -1 -4 0.1100
-3 1 5 0.1100
-1 5 -6 0.0580
-2 -3 5 0.0520
-7 1 4 0.1780

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17565
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.061
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
 321 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.707
_reflns_d_resolution_low         9.209
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              23
_reflns_limit_h_min              -22
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              26
_reflns_limit_l_min              -31
_reflns_number_gt                6259
_reflns_number_total             9548
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      0.958
_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)+(0.1007P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C8A \\sim C5-C8B
 with sigma of 0.02
 C8A-C11A \\sim C8B-C10B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C11B
 with sigma of 0.02
 C11A-C9A \\sim C10B-C11B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C9B
 with sigma of 0.02
 C9A-C10A \\sim C11B-C9B
 with sigma of 0.04
 C11A-C10A \\sim C10B-C9B
 with sigma of 0.04
 C5-C11A \\sim C5-C10B
 with sigma of 0.04
 C5-C9A \\sim C5-C11B
 with sigma of 0.04
 C5-C10A \\sim C5-C9B
 with sigma of 0.04
3. Others
 Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
4.b Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C10A(H10A,H10B,H10C), C10B(H10D,
 H10E,H10F), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C25(H25A,H25B,H25C),
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C)
;
_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
Sm Sm 0.79857(2) 0.51752(3) 0.71739(2) 0.02841(11) Uani 1 1 d . . . . .
N1 N 0.7864(2) 0.2987(4) 0.7750(3) 0.0313(10) Uani 1 1 d . . . . .
N2 N 0.7391(2) 0.2208(4) 0.7649(3) 0.0327(10) Uani 1 1 d . . . . .
N3 N 0.6577(2) 0.3478(4) 0.6608(3) 0.0336(11) Uani 1 1 d . . . . .
N4 N 0.6883(2) 0.4533(4) 0.6584(3) 0.0301(10) Uani 1 1 d . . . . .
C1 C 0.6830(3) 0.2462(5) 0.7111(3) 0.0310(12) Uani 1 1 d . . . . .
C2 C 0.6369(3) 0.1391(5) 0.7044(3) 0.0309(12) Uani 1 1 d . . . . .
C3 C 0.6375(3) 0.0622(5) 0.7719(3) 0.0332(12) Uani 1 1 d . . . . .
H3 H 0.669232 0.075248 0.823437 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5933(3) -0.0318(5) 0.7656(4) 0.0361(13) Uani 1 1 d . . . . .
H4 H 0.594783 -0.080974 0.813324 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5461(3) -0.0578(6) 0.6913(4) 0.0351(13) Uani 1 1 d D . . . .
C6 C 0.5472(3) 0.0164(6) 0.6227(4) 0.0397(14) Uani 1 1 d . . . . .
H6 H 0.516781 0.000248 0.570376 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5910(3) 0.1114(5) 0.6292(3) 0.0375(14) Uani 1 1 d . . . . .
H7 H 0.590006 0.159803 0.581377 0.045 Uiso 1 1 calc R U . . .
C8A C 0.4964(6) -0.1615(12) 0.6852(7) 0.031(11) Uani 0.536(9) 1 d D . P A 1
C8B C 0.4946(7) -0.1579(14) 0.6831(11) 0.047(15) Uani 0.464(9) 1 d D . P A 2
C9A C 0.5027(6) -0.2737(10) 0.6283(8) 0.048(3) Uani 0.536(9) 1 d D . P A 1
H9AA H 0.496005 -0.239260 0.572571 0.072 Uiso 0.536(9) 1 calc R U P A 1
H9AB H 0.471755 -0.341616 0.625904 0.072 Uiso 0.536(9) 1 calc R U P A 1
H9AC H 0.544284 -0.311845 0.650045 0.072 Uiso 0.536(9) 1 calc R U P A 1
C9B C 0.4501(6) -0.1742(13) 0.5928(7) 0.042(3) Uani 0.464(9) 1 d D . P A 2
H9BA H 0.435160 -0.087735 0.569646 0.062 Uiso 0.464(9) 1 calc R U P A 2
H9BB H 0.414826 -0.229124 0.592505 0.062 Uiso 0.464(9) 1 calc R U P A 2
H9BC H 0.472344 -0.216129 0.559346 0.062 Uiso 0.464(9) 1 calc R U P A 2
C10A C 0.4305(6) -0.1006(12) 0.6487(10) 0.064(4) Uani 0.536(9) 1 d D . P A 1
H10A H 0.426722 -0.025924 0.682834 0.097 Uiso 0.536(9) 1 calc R U P A 1
H10B H 0.399354 -0.166980 0.648206 0.097 Uiso 0.536(9) 1 calc R U P A 1
H10C H 0.423976 -0.070510 0.592100 0.097 Uiso 0.536(9) 1 calc R U P A 1
C10B C 0.4562(6) -0.1129(15) 0.7359(8) 0.047(4) Uani 0.464(9) 1 d D . P A 2
H10D H 0.483285 -0.101309 0.793169 0.071 Uiso 0.464(9) 1 calc R U P A 2
H10E H 0.424617 -0.179051 0.733831 0.071 Uiso 0.464(9) 1 calc R U P A 2
H10F H 0.436036 -0.029198 0.714566 0.071 Uiso 0.464(9) 1 calc R U P A 2
C11A C 0.5013(6) -0.2232(13) 0.7688(7) 0.053(4) Uani 0.536(9) 1 d D . P A 1
H11A H 0.542951 -0.259762 0.794299 0.079 Uiso 0.536(9) 1 calc R U P A 1
H11B H 0.470563 -0.293436 0.760408 0.079 Uiso 0.536(9) 1 calc R U P A 1
H11C H 0.493659 -0.155865 0.805144 0.079 Uiso 0.536(9) 1 calc R U P A 1
C11B C 0.5246(7) -0.2927(12) 0.7119(10) 0.055(5) Uani 0.464(9) 1 d D . P A 2
H11D H 0.553137 -0.314033 0.681798 0.083 Uiso 0.464(9) 1 calc R U P A 2
H11E H 0.492276 -0.360056 0.700852 0.083 Uiso 0.464(9) 1 calc R U P A 2
H11F H 0.547465 -0.289591 0.771324 0.083 Uiso 0.464(9) 1 calc R U P A 2
C12 C 0.8402(3) 0.2472(5) 0.8357(3) 0.0305(12) Uani 1 1 d . . . . .
C13 C 0.8974(3) 0.2967(6) 0.8393(3) 0.0359(13) Uani 1 1 d . . . . .
H13 H 0.899227 0.363592 0.801532 0.043 Uiso 1 1 calc R U . . .
C14 C 0.9515(3) 0.2524(6) 0.8955(4) 0.0408(14) Uani 1 1 d . . . . .
H14 H 0.989974 0.288056 0.895957 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9502(3) 0.1562(6) 0.9514(4) 0.0401(14) Uani 1 1 d . . . . .
H15 H 0.987481 0.125283 0.990755 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8931(3) 0.1050(6) 0.9494(3) 0.0399(14) Uani 1 1 d . . . . .
H16 H 0.891659 0.039249 0.988091 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8383(3) 0.1485(6) 0.8916(3) 0.0375(13) Uani 1 1 d . . . . .
H17 H 0.799840 0.111452 0.890015 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6500(3) 0.5437(5) 0.5982(3) 0.0329(12) Uani 1 1 d . . . . .
C19 C 0.5970(3) 0.5059(6) 0.5343(4) 0.0412(14) Uani 1 1 d . . . . .
H19 H 0.584225 0.416586 0.528996 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5634(3) 0.5972(7) 0.4790(4) 0.0535(18) Uani 1 1 d . . . . .
H20 H 0.526745 0.571022 0.436447 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5821(3) 0.7284(6) 0.4843(4) 0.0496(17) Uani 1 1 d . . . . .
H21 H 0.558861 0.791046 0.445224 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6351(3) 0.7660(6) 0.5475(4) 0.0453(15) Uani 1 1 d . . . . .
H22 H 0.648369 0.854950 0.552213 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6685(3) 0.6742(5) 0.6034(4) 0.0362(13) Uani 1 1 d . . . . .
H23 H 0.704885 0.700524 0.646268 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8538(3) 0.3672(6) 0.6279(3) 0.0359(13) Uani 1 1 d . . . . .
C25 C 0.8752(3) 0.2269(6) 0.6478(4) 0.0475(17) Uani 1 1 d . . . . .
H25A H 0.916464 0.226287 0.689814 0.071 Uiso 1 1 calc R U . . .
H25B H 0.877044 0.183446 0.597578 0.071 Uiso 1 1 calc R U . . .
H25C H 0.846069 0.179953 0.668828 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7946(3) 0.4008(6) 0.5714(3) 0.0336(13) Uani 1 1 d . . . . .
C27 C 0.7441(3) 0.3064(6) 0.5290(4) 0.0429(15) Uani 1 1 d . . . . .
H27A H 0.740140 0.240861 0.568859 0.064 Uiso 1 1 calc R U . . .
H27B H 0.754097 0.262287 0.484119 0.064 Uiso 1 1 calc R U . . .
H27C H 0.704941 0.354165 0.506212 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7958(3) 0.5380(6) 0.5566(4) 0.0351(13) Uani 1 1 d . . . . .
C29 C 0.7491(3) 0.6111(6) 0.4865(3) 0.0400(14) Uani 1 1 d . . . . .
H29A H 0.707721 0.574149 0.477010 0.060 Uiso 1 1 calc R U . . .
H29B H 0.760144 0.602389 0.436151 0.060 Uiso 1 1 calc R U . . .
H29C H 0.749072 0.704239 0.501074 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8533(3) 0.5885(6) 0.6045(4) 0.0362(13) Uani 1 1 d . . . . .
C31 C 0.8758(3) 0.7253(6) 0.5975(4) 0.0479(17) Uani 1 1 d . . . . .
H31A H 0.844705 0.789014 0.601116 0.072 Uiso 1 1 calc R U . . .
H31B H 0.882657 0.735133 0.544198 0.072 Uiso 1 1 calc R U . . .
H31C H 0.914770 0.740855 0.642447 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8898(3) 0.4821(6) 0.6503(3) 0.0345(12) Uani 1 1 d . . . . .
C33 C 0.9574(3) 0.4921(6) 0.7015(5) 0.0462(16) Uani 1 1 d . . . . .
H33A H 0.963093 0.562492 0.742302 0.069 Uiso 1 1 calc R U . . .
H33B H 0.981774 0.511626 0.665296 0.069 Uiso 1 1 calc R U . . .
H33C H 0.971310 0.408570 0.730009 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8617(3) 0.6231(6) 0.8711(4) 0.0387(14) Uani 1 1 d . . . . .
C35 C 0.9234(3) 0.5764(7) 0.9285(4) 0.0500(17) Uani 1 1 d . . . . .
H35A H 0.917202 0.498872 0.958779 0.075 Uiso 1 1 calc R U . . .
H35B H 0.942738 0.646402 0.967802 0.075 Uiso 1 1 calc R U . . .
H35C H 0.950291 0.553621 0.896302 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8555(3) 0.7280(6) 0.8153(4) 0.0396(14) Uani 1 1 d . . . . .
C37 C 0.9075(3) 0.8097(7) 0.8057(4) 0.0536(18) Uani 1 1 d . . . . .
H37A H 0.941965 0.752322 0.806065 0.080 Uiso 1 1 calc R U . . .
H37B H 0.921432 0.872436 0.851479 0.080 Uiso 1 1 calc R U . . .
H37C H 0.892862 0.857633 0.753164 0.080 Uiso 1 1 calc R U . . .
C38 C 0.7922(3) 0.7627(5) 0.7829(3) 0.0331(12) Uani 1 1 d . . . . .
C39 C 0.7676(3) 0.8839(6) 0.7319(4) 0.0453(16) Uani 1 1 d . . . . .
H39A H 0.776785 0.878930 0.679993 0.068 Uiso 1 1 calc R U . . .
H39B H 0.787447 0.962004 0.762850 0.068 Uiso 1 1 calc R U . . .
H39C H 0.722718 0.889411 0.719854 0.068 Uiso 1 1 calc R U . . .
C40 C 0.7587(3) 0.6764(5) 0.8181(3) 0.0320(12) Uani 1 1 d . . . . .
C41 C 0.6905(3) 0.6783(6) 0.8086(4) 0.0367(13) Uani 1 1 d . . . . .
H41A H 0.669512 0.745992 0.768453 0.055 Uiso 1 1 calc R U . . .
H41B H 0.685564 0.697756 0.862097 0.055 Uiso 1 1 calc R U . . .
H41C H 0.672213 0.592315 0.789008 0.055 Uiso 1 1 calc R U . . .
C42 C 0.8023(3) 0.5892(5) 0.8720(3) 0.0334(13) Uani 1 1 d . . . . .
C43 C 0.7870(4) 0.4930(6) 0.9292(4) 0.0444(16) Uani 1 1 d . . . . .
H43A H 0.748393 0.447213 0.899442 0.067 Uiso 1 1 calc R U . . .
H43B H 0.782079 0.540177 0.976482 0.067 Uiso 1 1 calc R U . . .
H43C H 0.820666 0.428853 0.948868 0.067 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
Sm N1 2.489(4) . ?
Sm N4 2.475(5) . ?
Sm C24 2.748(6) . ?
Sm C26 2.743(5) . ?
Sm C28 2.742(6) . ?
Sm C30 2.724(5) . ?
Sm C32 2.717(6) . ?
Sm C34 2.769(6) . ?
Sm C36 2.768(6) . ?
Sm C38 2.760(5) . ?
Sm C40 2.730(5) . ?
Sm C42 2.720(5) . ?
N1 N2 1.306(6) . ?
N1 C12 1.424(7) . ?
N2 C1 1.335(7) . ?
N3 N4 1.290(6) . ?
N3 C1 1.349(7) . ?
N4 C18 1.444(7) . ?
C1 C2 1.494(7) . ?
C2 C3 1.393(7) . ?
C2 C7 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(8) . ?
C5 C6 1.404(8) . ?
C5 C8A 1.529(12) . ?
C5 C8B 1.529(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(8) . ?
C7 H7 0.9500 . ?
C8A C9A 1.539(13) . ?
C8A C10A 1.558(15) . ?
C8A C11A 1.534(14) . ?
C8B C9B 1.555(17) . ?
C8B C10B 1.522(16) . ?
C8B C11B 1.540(16) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 C13 1.384(8) . ?
C12 C17 1.398(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(8) . ?
C18 C23 1.388(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.513(8) . ?
C24 C26 1.421(8) . ?
C24 C32 1.410(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.495(8) . ?
C26 C28 1.421(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.514(8) . ?
C28 C30 1.398(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.503(8) . ?
C30 C32 1.433(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.508(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.505(9) . ?
C34 C36 1.408(8) . ?
C34 C42 1.407(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.504(8) . ?
C36 C38 1.413(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.509(8) . ?
C38 C40 1.422(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.514(8) . ?
C40 C42 1.424(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.506(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
N1 Sm C24 81.62(15) . . ?
N1 Sm C26 89.96(15) . . ?
N1 Sm C28 119.83(15) . . ?
N1 Sm C30 131.00(15) . . ?
N1 Sm C32 104.50(16) . . ?
N1 Sm C34 93.56(16) . . ?
N1 Sm C36 122.98(16) . . ?
N1 Sm C38 128.35(16) . . ?
N1 Sm C40 100.12(15) . . ?
N1 Sm C42 80.00(15) . . ?
N4 Sm N1 72.15(15) . . ?
N4 Sm C24 102.60(17) . . ?
N4 Sm C26 77.89(16) . . ?
N4 Sm C28 85.79(17) . . ?
N4 Sm C30 115.12(17) . . ?
N4 Sm C32 127.81(16) . . ?
N4 Sm C34 129.28(16) . . ?
N4 Sm C36 131.62(17) . . ?
N4 Sm C38 102.82(16) . . ?
N4 Sm C40 84.70(16) . . ?
N4 Sm C42 99.77(16) . . ?
C24 Sm C34 123.68(18) . . ?
C24 Sm C36 123.95(19) . . ?
C24 Sm C38 145.65(17) . . ?
C26 Sm C24 30.00(17) . . ?
C26 Sm C34 152.25(18) . . ?
C26 Sm C36 139.07(18) . . ?
C26 Sm C38 140.54(16) . . ?
C28 Sm C24 49.10(17) . . ?
C28 Sm C26 30.02(16) . . ?
C28 Sm C34 139.26(19) . . ?
C28 Sm C36 113.63(18) . . ?
C28 Sm C38 110.67(17) . . ?
C30 Sm C24 49.41(17) . . ?
C30 Sm C26 49.65(18) . . ?
C30 Sm C28 29.64(18) . . ?
C30 Sm C34 110.74(19) . . ?
C30 Sm C36 89.48(18) . . ?
C30 Sm C38 98.46(17) . . ?
C30 Sm C40 128.18(16) . . ?
C32 Sm C24 29.89(17) . . ?
C32 Sm C26 49.93(18) . . ?
C32 Sm C28 49.63(18) . . ?
C32 Sm C30 30.55(16) . . ?
C32 Sm C34 102.74(18) . . ?
C32 Sm C36 94.93(18) . . ?
C32 Sm C38 116.28(17) . . ?
C32 Sm C40 143.91(17) . . ?
C32 Sm C42 131.65(18) . . ?
C36 Sm C34 29.47(17) . . ?
C38 Sm C34 48.95(17) . . ?
C38 Sm C36 29.62(18) . . ?
C40 Sm C24 172.67(18) . . ?
C40 Sm C26 156.17(18) . . ?
C40 Sm C28 133.43(17) . . ?
C40 Sm C34 49.28(18) . . ?
C40 Sm C36 49.20(18) . . ?
C40 Sm C38 30.03(16) . . ?
C42 Sm C24 144.97(17) . . ?
C42 Sm C26 169.91(16) . . ?
C42 Sm C28 160.07(17) . . ?
C42 Sm C30 138.16(19) . . ?
C42 Sm C34 29.68(17) . . ?
C42 Sm C36 49.04(18) . . ?
C42 Sm C38 49.50(16) . . ?
C42 Sm C40 30.28(16) . . ?
N2 N1 Sm 133.3(4) . . ?
N2 N1 C12 110.6(4) . . ?
C12 N1 Sm 115.9(3) . . ?
N1 N2 C1 122.7(5) . . ?
N4 N3 C1 122.3(5) . . ?
N3 N4 Sm 134.3(4) . . ?
N3 N4 C18 110.1(5) . . ?
C18 N4 Sm 114.9(3) . . ?
N2 C1 N3 134.6(5) . . ?
N2 C1 C2 113.9(5) . . ?
N3 C1 C2 111.5(5) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 C7 116.8(5) . . ?
C7 C2 C1 121.1(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 116.1(6) . . ?
C4 C5 C8A 121.8(7) . . ?
C4 C5 C8B 123.4(8) . . ?
C6 C5 C8A 122.1(7) . . ?
C6 C5 C8B 120.5(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.7(5) . . ?
C6 C7 H7 119.1 . . ?
C5 C8A C9A 109.5(9) . . ?
C5 C8A C10A 110.6(10) . . ?
C5 C8A C11A 113.2(8) . . ?
C9A C8A C10A 108.7(10) . . ?
C11A C8A C9A 107.1(10) . . ?
C11A C8A C10A 107.5(11) . . ?
C5 C8B C9B 113.2(11) . . ?
C5 C8B C11B 108.4(11) . . ?
C10B C8B C5 108.8(11) . . ?
C10B C8B C9B 107.9(12) . . ?
C10B C8B C11B 111.2(13) . . ?
C11B C8B C9B 107.4(12) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12 N1 118.3(5) . . ?
C13 C12 C17 118.2(5) . . ?
C17 C12 N1 123.4(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(6) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C19 C18 N4 123.5(5) . . ?
C23 C18 N4 117.7(5) . . ?
C23 C18 C19 118.8(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.3(6) . . ?
C22 C23 H23 119.4 . . ?
C25 C24 Sm 125.1(4) . . ?
C26 C24 Sm 74.8(3) . . ?
C26 C24 C25 123.1(6) . . ?
C32 C24 Sm 73.8(3) . . ?
C32 C24 C25 127.2(6) . . ?
C32 C24 C26 109.0(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 Sm 75.2(3) . . ?
C24 C26 C27 125.9(5) . . ?
C27 C26 Sm 120.6(4) . . ?
C28 C26 Sm 75.0(3) . . ?
C28 C26 C24 106.8(5) . . ?
C28 C26 C27 127.0(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 Sm 75.0(3) . . ?
C26 C28 C29 125.1(6) . . ?
C29 C28 Sm 127.6(4) . . ?
C30 C28 Sm 74.5(3) . . ?
C30 C28 C26 109.0(5) . . ?
C30 C28 C29 124.5(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 Sm 75.9(3) . . ?
C28 C30 C31 125.0(6) . . ?
C28 C30 C32 108.0(5) . . ?
C31 C30 Sm 123.5(4) . . ?
C32 C30 Sm 74.4(3) . . ?
C32 C30 C31 126.2(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 Sm 76.3(3) . . ?
C24 C32 C30 107.1(5) . . ?
C24 C32 C33 127.6(6) . . ?
C30 C32 Sm 75.0(3) . . ?
C30 C32 C33 124.6(6) . . ?
C33 C32 Sm 121.9(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 Sm 125.6(4) . . ?
C36 C34 Sm 75.2(3) . . ?
C36 C34 C35 123.2(6) . . ?
C42 C34 Sm 73.2(3) . . ?
C42 C34 C35 128.0(6) . . ?
C42 C34 C36 108.0(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 Sm 75.3(3) . . ?
C34 C36 C37 125.9(6) . . ?
C34 C36 C38 108.6(5) . . ?
C37 C36 Sm 126.3(4) . . ?
C38 C36 Sm 74.9(3) . . ?
C38 C36 C37 124.3(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 Sm 75.5(3) . . ?
C36 C38 C39 124.7(6) . . ?
C36 C38 C40 107.7(5) . . ?
C39 C38 Sm 124.3(4) . . ?
C40 C38 Sm 73.8(3) . . ?
C40 C38 C39 126.9(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 Sm 76.1(3) . . ?
C38 C40 C41 128.7(5) . . ?
C38 C40 C42 107.5(5) . . ?
C41 C40 Sm 119.1(3) . . ?
C42 C40 Sm 74.5(3) . . ?
C42 C40 C41 123.7(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 Sm 77.1(3) . . ?
C34 C42 C40 108.2(5) . . ?
C34 C42 C43 126.7(6) . . ?
C40 C42 Sm 75.2(3) . . ?
C40 C42 C43 124.4(6) . . ?
C43 C42 Sm 121.3(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
Sm N1 N2 C1 4.8(7) . . . . ?
Sm N1 C12 C13 -20.2(6) . . . . ?
Sm N1 C12 C17 160.3(4) . . . . ?
Sm N4 C18 C19 151.8(5) . . . . ?
Sm N4 C18 C23 -26.0(6) . . . . ?
Sm C24 C26 C27 -117.3(5) . . . . ?
Sm C24 C26 C28 68.9(4) . . . . ?
Sm C24 C32 C30 -69.3(4) . . . . ?
Sm C24 C32 C33 119.9(6) . . . . ?
Sm C26 C28 C29 -125.7(6) . . . . ?
Sm C26 C28 C30 67.3(4) . . . . ?
Sm C28 C30 C31 -121.3(6) . . . . ?
Sm C28 C30 C32 68.1(4) . . . . ?
Sm C30 C32 C24 70.2(4) . . . . ?
Sm C30 C32 C33 -118.7(6) . . . . ?
Sm C34 C36 C37 -124.5(6) . . . . ?
Sm C34 C36 C38 68.1(4) . . . . ?
Sm C34 C42 C40 -69.5(4) . . . . ?
Sm C34 C42 C43 119.5(5) . . . . ?
Sm C36 C38 C39 -121.9(5) . . . . ?
Sm C36 C38 C40 67.4(4) . . . . ?
Sm C38 C40 C41 -116.3(5) . . . . ?
Sm C38 C40 C42 68.5(3) . . . . ?
Sm C40 C42 C34 70.7(4) . . . . ?
Sm C40 C42 C43 -118.0(5) . . . . ?
N1 N2 C1 N3 -5.1(9) . . . . ?
N1 N2 C1 C2 175.1(4) . . . . ?
N1 C12 C13 C14 -179.7(5) . . . . ?
N1 C12 C17 C16 -179.4(5) . . . . ?
N2 N1 C12 C13 163.4(5) . . . . ?
N2 N1 C12 C17 -16.1(7) . . . . ?
N2 C1 C2 C3 34.1(7) . . . . ?
N2 C1 C2 C7 -145.9(5) . . . . ?
N3 N4 C18 C19 -20.0(7) . . . . ?
N3 N4 C18 C23 162.3(5) . . . . ?
N3 C1 C2 C3 -145.8(5) . . . . ?
N3 C1 C2 C7 34.2(7) . . . . ?
N4 N3 C1 N2 -2.2(9) . . . . ?
N4 N3 C1 C2 177.6(4) . . . . ?
N4 C18 C19 C20 -179.3(6) . . . . ?
N4 C18 C23 C22 178.8(5) . . . . ?
C1 N3 N4 Sm 9.6(8) . . . . ?
C1 N3 N4 C18 179.1(5) . . . . ?
C1 C2 C3 C4 177.0(5) . . . . ?
C1 C2 C7 C6 -177.8(5) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C3 C2 C7 C6 2.2(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C3 C4 C5 C8A -179.1(8) . . . . ?
C3 C4 C5 C8B -177.3(9) . . . . ?
C4 C5 C6 C7 -2.0(9) . . . . ?
C4 C5 C8A C9A -114.9(9) . . . . ?
C4 C5 C8A C10A 125.3(9) . . . . ?
C4 C5 C8A C11A 4.6(14) . . . . ?
C4 C5 C8B C9B -176.6(9) . . . . ?
C4 C5 C8B C10B 63.5(14) . . . . ?
C4 C5 C8B C11B -57.5(14) . . . . ?
C5 C6 C7 C2 0.3(10) . . . . ?
C6 C5 C8A C9A 64.8(12) . . . . ?
C6 C5 C8A C10A -55.0(11) . . . . ?
C6 C5 C8A C11A -175.7(9) . . . . ?
C6 C5 C8B C9B 5.0(15) . . . . ?
C6 C5 C8B C10B -114.9(11) . . . . ?
C6 C5 C8B C11B 124.1(11) . . . . ?
C7 C2 C3 C4 -2.9(8) . . . . ?
C8A C5 C6 C7 178.3(8) . . . . ?
C8B C5 C6 C7 176.6(9) . . . . ?
C12 N1 N2 C1 -179.7(5) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C12 C17 C16 1.1(8) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C12 -1.4(9) . . . . ?
C17 C12 C13 C14 -0.2(8) . . . . ?
C18 C19 C20 C21 1.6(11) . . . . ?
C19 C18 C23 C22 1.0(9) . . . . ?
C19 C20 C21 C22 -1.0(11) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C22 C23 C18 -0.4(10) . . . . ?
C23 C18 C19 C20 -1.6(10) . . . . ?
C24 C26 C28 Sm -69.1(4) . . . . ?
C24 C26 C28 C29 165.2(5) . . . . ?
C24 C26 C28 C30 -1.7(6) . . . . ?
C25 C24 C26 Sm 122.3(5) . . . . ?
C25 C24 C26 C27 5.0(9) . . . . ?
C25 C24 C26 C28 -168.8(5) . . . . ?
C25 C24 C32 Sm -122.1(5) . . . . ?
C25 C24 C32 C30 168.6(5) . . . . ?
C25 C24 C32 C33 -2.2(9) . . . . ?
C26 C24 C32 Sm 67.1(4) . . . . ?
C26 C24 C32 C30 -2.1(6) . . . . ?
C26 C24 C32 C33 -173.0(6) . . . . ?
C26 C28 C30 Sm -67.7(4) . . . . ?
C26 C28 C30 C31 171.0(5) . . . . ?
C26 C28 C30 C32 0.5(6) . . . . ?
C27 C26 C28 Sm 117.3(6) . . . . ?
C27 C26 C28 C29 -8.5(9) . . . . ?
C27 C26 C28 C30 -175.4(5) . . . . ?
C28 C30 C32 Sm -69.1(4) . . . . ?
C28 C30 C32 C24 1.0(6) . . . . ?
C28 C30 C32 C33 172.2(6) . . . . ?
C29 C28 C30 Sm 125.2(6) . . . . ?
C29 C28 C30 C31 4.0(9) . . . . ?
C29 C28 C30 C32 -166.6(5) . . . . ?
C31 C30 C32 Sm 120.4(6) . . . . ?
C31 C30 C32 C24 -169.4(5) . . . . ?
C31 C30 C32 C33 1.8(9) . . . . ?
C32 C24 C26 Sm -66.5(4) . . . . ?
C32 C24 C26 C27 176.2(5) . . . . ?
C32 C24 C26 C28 2.4(6) . . . . ?
C34 C36 C38 Sm -68.4(4) . . . . ?
C34 C36 C38 C39 169.6(5) . . . . ?
C34 C36 C38 C40 -1.0(6) . . . . ?
C35 C34 C36 Sm 123.1(5) . . . . ?
C35 C34 C36 C37 -1.4(9) . . . . ?
C35 C34 C36 C38 -168.8(5) . . . . ?
C35 C34 C42 Sm -122.4(6) . . . . ?
C35 C34 C42 C40 168.2(5) . . . . ?
C35 C34 C42 C43 -2.8(9) . . . . ?
C36 C34 C42 Sm 67.8(4) . . . . ?
C36 C34 C42 C40 -1.7(6) . . . . ?
C36 C34 C42 C43 -172.7(5) . . . . ?
C36 C38 C40 Sm -68.6(4) . . . . ?
C36 C38 C40 C41 175.1(5) . . . . ?
C36 C38 C40 C42 -0.1(6) . . . . ?
C37 C36 C38 Sm 123.9(6) . . . . ?
C37 C36 C38 C39 2.0(9) . . . . ?
C37 C36 C38 C40 -168.7(5) . . . . ?
C38 C40 C42 Sm -69.6(3) . . . . ?
C38 C40 C42 C34 1.1(6) . . . . ?
C38 C40 C42 C43 172.3(5) . . . . ?
C39 C38 C40 Sm 121.1(5) . . . . ?
C39 C38 C40 C41 4.7(9) . . . . ?
C39 C38 C40 C42 -170.4(5) . . . . ?
C41 C40 C42 Sm 114.9(5) . . . . ?
C41 C40 C42 C34 -174.4(5) . . . . ?
C41 C40 C42 C43 -3.1(8) . . . . ?
C42 C34 C36 Sm -66.4(4) . . . . ?
C42 C34 C36 C37 169.1(5) . . . . ?
C42 C34 C36 C38 1.7(6) . . . . ?

_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_jd070
_database_code_depnum_ccdc_archive 'CCDC 2120935'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H69 N12 Yb, 1.5(C5 H12)'
_chemical_formula_sum            'C76.50 H87 N12 Yb'
_chemical_formula_weight         1347.62
_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'
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      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                   12.4474(10)
_cell_length_b                   15.2412(10)
_cell_length_c                   19.8619(19)
_cell_angle_alpha                81.535(7)
_cell_angle_beta                 80.353(7)
_cell_angle_gamma                69.971(6)
_cell_volume                     3473.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42746
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.8051
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 1 1 0.1630
-4 -1 0 0.1590
0 -1 5 0.0840
0 1 -4 0.0650
0 5 3 0.1010
0 -5 -3 0.1350
-3 4 3 0.1250
6 -1 -3 0.1420

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_min         1.686
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
 914 frames, detector distance = 100 mm
;
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15029
_reflns_number_total             19290
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         19290
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0954
_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
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E
 1.52 with sigma of 0.02
 C1A-C1C = C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D
 with sigma of 0.04
3. Rigid bond restraints
 C1A, C1B, C1C, C1D, C1E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C9AA) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
5. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) H1EC(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6AA(H6AA,H6AB), C7AA(H7AA,H7AB), C8AA(H8AA,H8AB), C1B(H1BA,H1BB), C1C(H1CA,
 H1CB), C1D(H1DA,H1DB)
7.b Aromatic/amide H refined with riding coordinates:
 C68(H68), C67(H67), C66(H66), C28(H28), C25(H25), C69(H69), C23(H23),
 C45(H45), C63(H63), C22(H22), C16(H16), C21(H21), C61(H61), C46(H46), C47(H47),
  C59(H59), C15(H15), C37(H37), C17(H17), C24(H24), C18(H18), C31(H31),
 C65(H65), C62(H62), C5(H5), C40(H40), C60(H60), C6(H6), C38(H38), C41(H41),
 C30(H30), C50(H50), C9(H9), C39(H39), C19(H19), C44(H44), C43(H43), C8(H8),
 C27(H27), C49(H49), C52(H52), C53(H53)
7.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C56(H56A,H56B,H56C), C13(H13A,H13B,
 H13C), C11(H11A,H11B,H11C), C55(H55A,H55B,H55C), C9AA(H9AA,H9AB,H9AC),
 C0BA(H0BA,H0BB,H0BC), C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C57(H57A,H57B,
 H57C), C1A(H1AA,H1AB,H1AC), C1E(H1EA,H1EB,H1EC)
;
_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
Yb Yb 0.49697(2) 0.85320(2) 0.81222(2) 0.02579(4) Uani 1 1 d . . . . .
N6 N 0.5173(2) 0.74131(16) 0.96631(12) 0.0285(5) Uani 1 1 d . . . . .
N3 N 0.2551(2) 0.90180(16) 0.77002(12) 0.0311(5) Uani 1 1 d . . . . .
N7 N 0.60312(19) 0.86508(16) 0.94729(12) 0.0282(5) Uani 1 1 d . . . . .
N5 N 0.44810(19) 0.77279(16) 0.91823(12) 0.0283(5) Uani 1 1 d . . . . .
C3 C 0.6588(2) 0.76516(19) 0.66752(14) 0.0295(6) Uani 1 1 d . . . . .
C68 C 0.8991(2) 0.8091(2) 0.87826(16) 0.0387(7) Uani 1 1 d . . . . .
H68 H 0.923058 0.776007 0.920483 0.046 Uiso 1 1 calc R . . . .
C67 C 0.9473(3) 0.8758(2) 0.84533(17) 0.0404(7) Uani 1 1 d . . . . .
H67 H 1.002916 0.889806 0.865422 0.049 Uiso 1 1 calc R . . . .
C66 C 0.9143(3) 0.9220(2) 0.78306(18) 0.0422(7) Uani 1 1 d . . . . .
H66 H 0.947958 0.967459 0.760333 0.051 Uiso 1 1 calc R . . . .
C20 C 0.2098(2) 0.98907(19) 0.85980(14) 0.0280(5) Uani 1 1 d . . . . .
N12 N 0.6893(2) 0.82058(16) 0.76196(12) 0.0291(5) Uani 1 1 d . . . . .
N8 N 0.54200(19) 0.91373(16) 0.89837(12) 0.0283(5) Uani 1 1 d . . . . .
C28 C 0.7860(3) 0.5703(2) 1.07298(16) 0.0383(7) Uani 1 1 d . . . . .
H28 H 0.794464 0.505663 1.083569 0.046 Uiso 1 1 calc R . . . .
C48 C 0.6848(2) 0.7637(2) 0.59224(15) 0.0318(6) Uani 1 1 d . . . . .
N11 N 0.7174(2) 0.80563(16) 0.69705(12) 0.0302(5) Uani 1 1 d . . . . .
C1 C 0.3194(2) 0.8701(2) 0.71158(15) 0.0314(6) Uani 1 1 d . . . . .
C58 C 0.5453(3) 0.6241(2) 0.79650(16) 0.0373(7) Uani 1 1 d . . . . .
N4 N 0.2987(2) 0.93238(16) 0.81363(12) 0.0284(5) Uani 1 1 d . . . . .
C25 C 0.2299(2) 0.9874(2) 0.92710(15) 0.0313(6) Uani 1 1 d . . . . .
H25 H 0.302681 0.951281 0.941357 0.038 Uiso 1 1 calc R . . . .
C69 C 0.8156(2) 0.7903(2) 0.84965(15) 0.0326(6) Uani 1 1 d . . . . .
H69 H 0.782441 0.744584 0.872509 0.039 Uiso 1 1 calc R . . . .
C23 C 0.0373(3) 1.0932(2) 0.95266(17) 0.0392(7) Uani 1 1 d . . . . .
H23 H -0.022049 1.127921 0.984616 0.047 Uiso 1 1 calc R . . . .
C29 C 0.8560(3) 0.6069(2) 1.09980(15) 0.0329(6) Uani 1 1 d . . . . .
N9 N 0.5663(2) 0.71028(16) 0.76659(12) 0.0317(5) Uani 1 1 d . . . . .
N10 N 0.6036(2) 0.70579(16) 0.70074(12) 0.0309(5) Uani 1 1 d . . . . .
C42 C 0.5459(2) 1.00750(19) 0.88528(14) 0.0296(6) Uani 1 1 d . . . . .
C45 C 0.5571(3) 1.1871(2) 0.84718(19) 0.0450(8) Uani 1 1 d . . . . .
H45 H 0.560875 1.248676 0.834417 0.054 Uiso 1 1 calc R . . . .
C63 C 0.4770(3) 0.5882(2) 0.7674(2) 0.0481(9) Uani 1 1 d . . . . .
H63 H 0.446628 0.617092 0.725841 0.058 Uiso 1 1 calc R . . . .
C36 C 0.3498(2) 0.74194(18) 0.93802(15) 0.0288(6) Uani 1 1 d . . . . .
C22 C 0.0187(3) 1.0968(2) 0.88549(17) 0.0395(7) Uani 1 1 d . . . . .
H22 H -0.053280 1.135112 0.871219 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6321(3) 1.0964(2) 0.64875(18) 0.0454(8) Uani 1 1 d . . . . .
H16 H 0.681298 1.119962 0.667174 0.055 Uiso 1 1 calc R . . . .
C14 C 0.5085(3) 1.0017(2) 0.66276(15) 0.0321(6) Uani 1 1 d . . . . .
C10 C 0.1304(3) 0.6580(2) 0.56915(18) 0.0445(8) Uani 1 1 d . . . . .
C51 C 0.7465(3) 0.7560(2) 0.44880(16) 0.0390(7) Uani 1 1 d . . . . .
C21 C 0.1038(3) 1.0453(2) 0.83879(16) 0.0338(6) Uani 1 1 d . . . . .
H21 H 0.090242 1.048039 0.792735 0.041 Uiso 1 1 calc R . . . .
C61 C 0.5001(5) 0.4658(3) 0.8618(3) 0.0797(17) Uani 1 1 d . . . . .
H61 H 0.484285 0.411184 0.884125 0.096 Uiso 1 1 calc R . . . .
C46 C 0.4625(3) 1.1661(2) 0.83680(18) 0.0417(7) Uani 1 1 d . . . . .
H46 H 0.400772 1.213142 0.816843 0.050 Uiso 1 1 calc R . . . .
C47 C 0.4573(3) 1.0761(2) 0.85551(16) 0.0361(6) Uani 1 1 d . . . . .
H47 H 0.392207 1.061649 0.847776 0.043 Uiso 1 1 calc R . . . .
C59 C 0.5907(3) 0.5822(2) 0.85673(18) 0.0483(9) Uani 1 1 d . . . . .
H59 H 0.637361 0.607887 0.875566 0.058 Uiso 1 1 calc R . . . .
C15 C 0.5800(3) 1.0364(2) 0.68974(16) 0.0365(7) Uani 1 1 d . . . . .
H15 H 0.593392 1.019096 0.736307 0.044 Uiso 1 1 calc R . . . .
C64 C 0.7806(2) 0.8378(2) 0.78817(15) 0.0306(6) Uani 1 1 d . . . . .
C7 C 0.1824(3) 0.7092(2) 0.60871(17) 0.0386(7) Uani 1 1 d . . . . .
C37 C 0.2929(2) 0.72929(19) 0.88734(15) 0.0323(6) Uani 1 1 d . . . . .
H37 H 0.318856 0.741687 0.840273 0.039 Uiso 1 1 calc R . . . .
C17 C 0.6121(3) 1.1218(2) 0.58064(19) 0.0495(9) Uani 1 1 d . . . . .
H17 H 0.648739 1.161917 0.552267 0.059 Uiso 1 1 calc R . . . .
C4 C 0.2761(3) 0.8122(2) 0.67621(15) 0.0341(6) Uani 1 1 d . . . . .
C24 C 0.1425(3) 1.0389(2) 0.97298(16) 0.0361(6) Uani 1 1 d . . . . .
H24 H 0.155305 1.036767 1.019103 0.043 Uiso 1 1 calc R . . . .
C18 C 0.5395(3) 1.0890(2) 0.55443(18) 0.0477(8) Uani 1 1 d . . . . .
H18 H 0.525235 1.107300 0.508065 0.057 Uiso 1 1 calc R . . . .
C26 C 0.6875(2) 0.7207(2) 1.01522(14) 0.0291(6) Uani 1 1 d . . . . .
C31 C 0.7587(3) 0.7578(2) 1.04095(15) 0.0330(6) Uani 1 1 d . . . . .
H31 H 0.751123 0.822221 1.029806 0.040 Uiso 1 1 calc R . . . .
C32 C 0.9448(3) 0.5438(2) 1.14569(17) 0.0420(7) Uani 1 1 d . . . . .
C65 C 0.8324(3) 0.9029(2) 0.75334(16) 0.0358(6) Uani 1 1 d . . . . .
H65 H 0.811756 0.933606 0.709896 0.043 Uiso 1 1 calc R . . . .
C62 C 0.4545(4) 0.5077(3) 0.8016(3) 0.0725(15) Uani 1 1 d . . . . .
H62 H 0.407571 0.481808 0.783169 0.087 Uiso 1 1 calc R . . . .
C5 C 0.3297(3) 0.7794(2) 0.61381(16) 0.0389(7) Uani 1 1 d . . . . .
H5 H 0.398271 0.791755 0.593075 0.047 Uiso 1 1 calc R . . . .
C40 C 0.2149(3) 0.6947(2) 1.02401(18) 0.0445(8) Uani 1 1 d . . . . .
H40 H 0.187825 0.682779 1.070962 0.053 Uiso 1 1 calc R . . . .
C60 C 0.5678(5) 0.5019(3) 0.8898(2) 0.0712(14) Uani 1 1 d . . . . .
H60 H 0.598703 0.472512 0.931129 0.085 Uiso 1 1 calc R . . . .
C6 C 0.2834(3) 0.7285(2) 0.58142(16) 0.0407(7) Uani 1 1 d . . . . .
H6 H 0.322241 0.705937 0.538828 0.049 Uiso 1 1 calc R . . . .
C38 C 0.1979(3) 0.6984(2) 0.90586(18) 0.0381(7) Uani 1 1 d . . . . .
H38 H 0.159691 0.689050 0.871331 0.046 Uiso 1 1 calc R . . . .
C41 C 0.3100(3) 0.7251(2) 1.00696(16) 0.0361(6) Uani 1 1 d . . . . .
H41 H 0.347500 0.734343 1.041893 0.043 Uiso 1 1 calc R . . . .
C34 C 1.0344(4) 0.4678(3) 1.1039(3) 0.0723(13) Uani 1 1 d . . . . .
H34A H 0.996223 0.429035 1.088669 0.108 Uiso 1 1 calc GR . . . .
H34B H 1.093249 0.428294 1.132601 0.108 Uiso 1 1 calc GR . . . .
H34C H 1.070897 0.497646 1.063835 0.108 Uiso 1 1 calc GR . . . .
C30 C 0.8403(3) 0.7020(2) 1.08248(15) 0.0354(6) Uani 1 1 d . . . . .
H30 H 0.886944 0.729405 1.099657 0.043 Uiso 1 1 calc R . . . .
C50 C 0.6964(3) 0.6936(2) 0.48893(16) 0.0425(7) Uani 1 1 d . . . . .
H50 H 0.683677 0.646718 0.467680 0.051 Uiso 1 1 calc R . . . .
C9 C 0.1791(3) 0.7879(2) 0.70667(17) 0.0416(7) Uani 1 1 d . . . . .
H9 H 0.144366 0.805523 0.751163 0.050 Uiso 1 1 calc R . . . .
C35 C 1.0096(3) 0.5972(3) 1.17291(18) 0.0497(9) Uani 1 1 d . . . . .
H35A H 1.050070 0.626197 1.134294 0.075 Uiso 1 1 calc GR . . . .
H35B H 1.065525 0.553687 1.201808 0.075 Uiso 1 1 calc GR . . . .
H35C H 0.954656 0.646151 1.200108 0.075 Uiso 1 1 calc GR . . . .
N1 N 0.4577(2) 0.94029(16) 0.70759(12) 0.0307(5) Uani 1 1 d . . . . .
C56 C 0.6977(3) 0.7293(3) 0.33713(18) 0.0569(10) Uani 1 1 d . . . . .
H56A H 0.682599 0.671576 0.358023 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.725184 0.724062 0.288211 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.626424 0.782733 0.342523 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.6000(2) 0.77796(19) 0.97049(14) 0.0283(5) Uani 1 1 d . . . . .
C39 C 0.1592(3) 0.6815(2) 0.97409(18) 0.0411(7) Uani 1 1 d . . . . .
H39 H 0.094117 0.660679 0.986576 0.049 Uiso 1 1 calc R . . . .
C19 C 0.4867(3) 1.0295(2) 0.59507(16) 0.0400(7) Uani 1 1 d . . . . .
H19 H 0.435729 1.007633 0.576737 0.048 Uiso 1 1 calc R . . . .
C44 C 0.6470(3) 1.1183(2) 0.8763(2) 0.0543(10) Uani 1 1 d . . . . .
H44 H 0.712680 1.132760 0.883023 0.065 Uiso 1 1 calc R . . . .
C13 C 0.0168(4) 0.6486(3) 0.6051(2) 0.0606(10) Uani 1 1 d . . . . .
H13A H 0.029269 0.610418 0.649138 0.091 Uiso 1 1 calc GR . . . .
H13B H -0.013994 0.618308 0.576330 0.091 Uiso 1 1 calc GR . . . .
H13C H -0.038125 0.710987 0.613176 0.091 Uiso 1 1 calc GR . . . .
C43 C 0.6417(3) 1.0286(2) 0.89565(19) 0.0438(8) Uani 1 1 d . . . . .
H43 H 0.703297 0.981684 0.915878 0.053 Uiso 1 1 calc R . . . .
C8 C 0.1329(3) 0.7384(2) 0.67282(17) 0.0416(7) Uani 1 1 d . . . . .
H8 H 0.065731 0.724215 0.694150 0.050 Uiso 1 1 calc R . . . .
C11 C 0.1079(4) 0.7130(3) 0.4989(2) 0.0657(12) Uani 1 1 d . . . . .
H11A H 0.056918 0.777132 0.505365 0.099 Uiso 1 1 calc GR . . . .
H11B H 0.071313 0.682163 0.474145 0.099 Uiso 1 1 calc GR . . . .
H11C H 0.181175 0.714688 0.472462 0.099 Uiso 1 1 calc GR . . . .
C27 C 0.7042(3) 0.6253(2) 1.03129(15) 0.0345(6) Uani 1 1 d . . . . .
H27 H 0.658851 0.597390 1.013371 0.041 Uiso 1 1 calc R . . . .
C55 C 0.8984(3) 0.6580(3) 0.36873(19) 0.0576(10) Uani 1 1 d . . . . .
H55A H 0.956059 0.667831 0.392212 0.086 Uiso 1 1 calc GR . . . .
H55B H 0.929359 0.648906 0.320609 0.086 Uiso 1 1 calc GR . . . .
H55C H 0.879773 0.602354 0.391070 0.086 Uiso 1 1 calc GR . . . .
C54 C 0.7891(3) 0.7440(3) 0.37235(17) 0.0464(8) Uani 1 1 d . . . . .
C49 C 0.6649(3) 0.6980(2) 0.55868(16) 0.0390(7) Uani 1 1 d . . . . .
H49 H 0.628942 0.655495 0.584153 0.047 Uiso 1 1 calc R . . . .
C52 C 0.7629(3) 0.8237(2) 0.48266(16) 0.0386(7) Uani 1 1 d . . . . .
H52 H 0.796180 0.867819 0.457038 0.046 Uiso 1 1 calc R . . . .
C53 C 0.7316(3) 0.8280(2) 0.55256(15) 0.0365(6) Uani 1 1 d . . . . .
H53 H 0.742375 0.875811 0.573834 0.044 Uiso 1 1 calc R . . . .
C6AA C 0.6750(4) 0.3534(4) 0.6779(3) 0.0830(15) Uani 1 1 d . . . . .
H6AA H 0.696259 0.299089 0.650747 0.100 Uiso 1 1 calc R . . . .
H6AB H 0.611903 0.348946 0.714491 0.100 Uiso 1 1 calc R . . . .
C7AA C 0.6359(5) 0.4418(4) 0.6330(3) 0.0872(16) Uani 1 1 d . . . . .
H7AA H 0.698685 0.444095 0.595657 0.105 Uiso 1 1 calc R . . . .
H7AB H 0.620117 0.495421 0.660108 0.105 Uiso 1 1 calc R . . . .
C8AA C 0.7820(5) 0.3515(5) 0.7109(3) 0.111(2) Uani 1 1 d . . . . .
H8AA H 0.844163 0.356299 0.673686 0.133 Uiso 1 1 calc R . . . .
H8AB H 0.760039 0.407116 0.736749 0.133 Uiso 1 1 calc R . . . .
C9AA C 0.8261(6) 0.2683(6) 0.7563(4) 0.135(3) Uani 1 1 d . U . . .
H9AA H 0.901505 0.264946 0.767030 0.202 Uiso 1 1 calc GR . . . .
H9AB H 0.834136 0.212788 0.733973 0.202 Uiso 1 1 calc GR . . . .
H9AC H 0.772583 0.270671 0.798743 0.202 Uiso 1 1 calc GR . . . .
C0BA C 0.5275(5) 0.4523(5) 0.6016(4) 0.120(2) Uani 1 1 d . . . . .
H0BA H 0.539510 0.396042 0.578978 0.180 Uiso 1 1 calc GR . . . .
H0BB H 0.511705 0.507376 0.567742 0.180 Uiso 1 1 calc GR . . . .
H0BC H 0.461897 0.460068 0.637776 0.180 Uiso 1 1 calc GR . . . .
N2 N 0.4008(2) 0.90363(17) 0.67536(12) 0.0307(5) Uani 1 1 d . . . . .
C12 C 0.2172(4) 0.5595(3) 0.5593(2) 0.0602(10) Uani 1 1 d . . . . .
H12A H 0.290185 0.564940 0.534781 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.186332 0.526477 0.532664 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.230562 0.524188 0.604259 0.090 Uiso 1 1 calc GR . . . .
C33 C 0.8854(4) 0.4972(3) 1.2067(2) 0.0707(13) Uani 1 1 d . . . . .
H33A H 0.827725 0.545553 1.233198 0.106 Uiso 1 1 calc GR . . . .
H33B H 0.942811 0.456849 1.236030 0.106 Uiso 1 1 calc GR . . . .
H33C H 0.847535 0.459228 1.190153 0.106 Uiso 1 1 calc GR . . . .
C57 C 0.8175(5) 0.8297(3) 0.33408(19) 0.0712(13) Uani 1 1 d . . . . .
H57A H 0.750005 0.886047 0.340260 0.107 Uiso 1 1 calc GR . . . .
H57B H 0.838615 0.821178 0.285104 0.107 Uiso 1 1 calc GR . . . .
H57C H 0.882173 0.836848 0.352364 0.107 Uiso 1 1 calc GR . . . .
C1A C 1.0194(16) 1.0055(14) 0.6003(8) 0.120(4) Uani 0.5 1 d D U P A -1
H1AA H 0.977391 1.071419 0.607561 0.180 Uiso 0.5 1 calc GR . P A -1
H1AB H 1.091947 0.985290 0.620270 0.180 Uiso 0.5 1 calc GR . P A -1
H1AC H 0.972400 0.966703 0.622338 0.180 Uiso 0.5 1 calc GR . P A -1
C1B C 1.0461(19) 0.9947(15) 0.5213(8) 0.100(3) Uani 0.5 1 d D U P A -1
H1BA H 1.073364 1.045870 0.496420 0.120 Uiso 0.5 1 calc R . P A -1
H1BB H 1.106413 0.933898 0.512401 0.120 Uiso 0.5 1 calc R . P A -1
C1C C 0.936(2) 0.9991(19) 0.4981(9) 0.117(4) Uani 0.5 1 d D U P A -1
H1CA H 0.872369 1.051706 0.518304 0.141 Uiso 0.5 1 calc R . P A -1
H1CB H 0.918802 0.940472 0.516298 0.141 Uiso 0.5 1 calc R . P A -1
C1D C 0.9352(15) 1.0123(12) 0.4192(9) 0.131(4) Uani 0.5 1 d D U P A -1
H1DA H 0.862687 1.007639 0.408343 0.157 Uiso 0.5 1 calc R . P A -1
H1DB H 0.938860 1.075417 0.401144 0.157 Uiso 0.5 1 calc R . P A -1
C1E C 1.0374(16) 0.9381(11) 0.3849(8) 0.144(6) Uani 0.5 1 d D U P A -1
H1EA H 1.039321 0.950562 0.334972 0.216 Uiso 0.5 1 calc GR . P A -1
H1EB H 1.029842 0.875967 0.399494 0.216 Uiso 0.5 1 calc GR . P A -1
H1EC H 1.108920 0.939929 0.398175 0.216 Uiso 0.5 1 calc GR . P A -1


_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
Yb N3 3.074(2) . ?
Yb N5 2.372(2) . ?
Yb N12 2.346(2) . ?
Yb N8 2.288(2) . ?
Yb C1 3.144(3) . ?
Yb N4 2.343(2) . ?
Yb N9 2.311(2) . ?
Yb C42 3.208(3) . ?
Yb N1 2.325(2) . ?
Yb N2 3.042(2) . ?
N6 N5 1.320(3) . ?
N6 C2 1.347(4) . ?
N3 C1 1.346(4) . ?
N3 N4 1.309(3) . ?
N7 N8 1.312(3) . ?
N7 C2 1.351(3) . ?
N5 C36 1.433(3) . ?
C3 C48 1.478(4) . ?
C3 N11 1.347(4) . ?
C3 N10 1.351(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.383(4) . ?
C68 C69 1.391(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.382(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.388(4) . ?
C20 N4 1.432(3) . ?
C20 C25 1.395(4) . ?
C20 C21 1.398(4) . ?
N12 N11 1.310(3) . ?
N12 C64 1.441(4) . ?
N8 C42 1.430(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C28 C27 1.384(4) . ?
C48 C49 1.390(4) . ?
C48 C53 1.390(4) . ?
C1 C4 1.482(4) . ?
C1 N2 1.345(4) . ?
C58 N9 1.448(3) . ?
C58 C63 1.391(5) . ?
C58 C59 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(4) . ?
C69 H69 0.9500 . ?
C69 C64 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(5) . ?
C23 C24 1.377(4) . ?
C29 C32 1.526(4) . ?
C29 C30 1.393(4) . ?
N9 N10 1.316(3) . ?
C42 C47 1.381(4) . ?
C42 C43 1.391(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(5) . ?
C45 C44 1.386(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.403(5) . ?
C36 C37 1.393(4) . ?
C36 C41 1.394(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(4) . ?
C16 C17 1.391(5) . ?
C14 C15 1.387(4) . ?
C14 N1 1.429(3) . ?
C14 C19 1.392(4) . ?
C10 C7 1.531(4) . ?
C10 C13 1.516(5) . ?
C10 C11 1.533(5) . ?
C10 C12 1.538(5) . ?
C51 C50 1.394(4) . ?
C51 C54 1.538(4) . ?
C51 C52 1.398(4) . ?
C21 H21 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.384(8) . ?
C61 C60 1.373(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(4) . ?
C47 H47 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.396(5) . ?
C15 H15 0.9500 . ?
C64 C65 1.402(4) . ?
C7 C6 1.392(4) . ?
C7 C8 1.384(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(5) . ?
C4 C5 1.381(4) . ?
C4 C9 1.398(4) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C26 C31 1.395(4) . ?
C26 C2 1.477(4) . ?
C26 C27 1.392(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(4) . ?
C32 C34 1.537(5) . ?
C32 C35 1.526(5) . ?
C32 C33 1.526(5) . ?
C65 H65 0.9500 . ?
C62 H62 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(4) . ?
C40 C39 1.375(5) . ?
C60 H60 0.9500 . ?
C6 H6 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.378(5) . ?
C41 H41 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N1 N2 1.323(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C54 1.524(5) . ?
C39 H39 0.9500 . ?
C19 H19 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.387(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C43 H43 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C54 1.533(5) . ?
C54 C57 1.531(5) . ?
C49 H49 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9500 . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C6AA C7AA 1.479(7) . ?
C6AA C8AA 1.569(8) . ?
C7AA H7AA 0.9900 . ?
C7AA H7AB 0.9900 . ?
C7AA C0BA 1.531(8) . ?
C8AA H8AA 0.9900 . ?
C8AA H8AB 0.9900 . ?
C8AA C9AA 1.440(8) . ?
C9AA H9AA 0.9800 . ?
C9AA H9AB 0.9800 . ?
C9AA H9AC 0.9800 . ?
C0BA H0BA 0.9800 . ?
C0BA H0BB 0.9800 . ?
C0BA H0BC 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.570(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.500(10) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.550(11) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.520(11) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 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
N3 Yb C1 24.96(7) . . ?
N3 Yb C42 117.33(7) . . ?
N5 Yb N3 92.58(7) . . ?
N5 Yb C1 109.10(8) . . ?
N5 Yb C42 93.07(7) . . ?
N5 Yb N2 133.99(7) . . ?
N12 Yb N3 139.67(7) . . ?
N12 Yb N5 121.14(8) . . ?
N12 Yb C1 115.36(8) . . ?
N12 Yb C42 84.72(8) . . ?
N12 Yb N2 94.04(7) . . ?
N8 Yb N3 125.83(7) . . ?
N8 Yb N5 71.69(8) . . ?
N8 Yb N12 88.21(8) . . ?
N8 Yb C1 147.99(8) . . ?
N8 Yb N4 102.57(8) . . ?
N8 Yb N9 134.89(9) . . ?
N8 Yb C42 23.33(7) . . ?
N8 Yb N1 121.63(8) . . ?
N8 Yb N2 143.81(7) . . ?
C1 Yb C42 131.98(7) . . ?
N4 Yb N3 23.34(7) . . ?
N4 Yb N5 86.28(8) . . ?
N4 Yb N12 152.57(8) . . ?
N4 Yb C1 46.86(8) . . ?
N4 Yb C42 95.26(8) . . ?
N4 Yb N2 62.45(7) . . ?
N9 Yb N3 93.88(8) . . ?
N9 Yb N5 87.78(8) . . ?
N9 Yb N12 68.36(8) . . ?
N9 Yb C1 76.29(8) . . ?
N9 Yb N4 116.03(8) . . ?
N9 Yb C42 148.68(8) . . ?
N9 Yb N1 94.37(8) . . ?
N9 Yb N2 78.23(8) . . ?
N1 Yb N3 61.30(7) . . ?
N1 Yb N5 153.87(8) . . ?
N1 Yb N12 83.47(8) . . ?
N1 Yb C1 46.91(8) . . ?
N1 Yb N4 69.36(8) . . ?
N1 Yb C42 98.30(8) . . ?
N1 Yb N2 24.12(7) . . ?
N2 Yb N3 45.96(6) . . ?
N2 Yb C1 25.04(7) . . ?
N2 Yb C42 120.92(7) . . ?
N5 N6 C2 122.0(2) . . ?
C1 N3 Yb 80.42(16) . . ?
N4 N3 Yb 45.17(13) . . ?
N4 N3 C1 120.3(2) . . ?
N8 N7 C2 119.7(2) . . ?
N6 N5 Yb 122.86(16) . . ?
N6 N5 C36 109.3(2) . . ?
C36 N5 Yb 127.56(18) . . ?
N11 C3 C48 116.2(2) . . ?
N11 C3 N10 125.2(3) . . ?
N10 C3 C48 116.1(2) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.1(3) . . ?
C69 C68 H68 120.0 . . ?
C68 C67 H67 120.1 . . ?
C66 C67 C68 119.7(3) . . ?
C66 C67 H67 120.1 . . ?
C67 C66 H66 119.6 . . ?
C67 C66 C65 120.8(3) . . ?
C65 C66 H66 119.6 . . ?
C25 C20 N4 118.9(3) . . ?
C25 C20 C21 119.7(3) . . ?
C21 C20 N4 121.3(3) . . ?
N11 N12 Yb 120.16(18) . . ?
N11 N12 C64 110.9(2) . . ?
C64 N12 Yb 127.02(17) . . ?
N7 N8 Yb 125.84(17) . . ?
N7 N8 C42 112.2(2) . . ?
C42 N8 Yb 117.37(17) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(3) . . ?
C49 C48 C3 121.7(2) . . ?
C49 C48 C53 117.7(3) . . ?
C53 C48 C3 120.7(3) . . ?
N12 N11 C3 120.1(2) . . ?
N3 C1 Yb 74.62(16) . . ?
N3 C1 C4 115.8(2) . . ?
C4 C1 Yb 141.8(2) . . ?
N2 C1 Yb 73.24(16) . . ?
N2 C1 N3 125.1(3) . . ?
N2 C1 C4 117.0(3) . . ?
C63 C58 N9 120.9(3) . . ?
C59 C58 N9 117.4(3) . . ?
C59 C58 C63 121.6(3) . . ?
N3 N4 Yb 111.49(17) . . ?
N3 N4 C20 111.1(2) . . ?
C20 N4 Yb 135.52(18) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C68 C69 H69 119.9 . . ?
C64 C69 C68 120.3(3) . . ?
C64 C69 H69 119.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C28 C29 C32 120.3(3) . . ?
C28 C29 C30 116.6(3) . . ?
C30 C29 C32 123.0(3) . . ?
C58 N9 Yb 126.96(18) . . ?
N10 N9 Yb 120.36(17) . . ?
N10 N9 C58 110.3(2) . . ?
N9 N10 C3 119.6(2) . . ?
N8 C42 Yb 39.30(12) . . ?
C47 C42 Yb 89.37(18) . . ?
C47 C42 N8 118.8(3) . . ?
C47 C42 C43 119.6(3) . . ?
C43 C42 Yb 136.9(2) . . ?
C43 C42 N8 121.3(3) . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C58 C63 H63 121.1 . . ?
C58 C63 C62 117.8(4) . . ?
C62 C63 H63 121.1 . . ?
C37 C36 N5 119.2(2) . . ?
C37 C36 C41 119.7(3) . . ?
C41 C36 N5 121.0(3) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C14 N1 117.3(3) . . ?
C15 C14 C19 119.7(3) . . ?
C19 C14 N1 123.0(3) . . ?
C7 C10 C11 109.0(3) . . ?
C7 C10 C12 108.4(3) . . ?
C13 C10 C7 113.3(3) . . ?
C13 C10 C11 107.5(3) . . ?
C13 C10 C12 108.9(3) . . ?
C11 C10 C12 109.7(3) . . ?
C50 C51 C54 120.3(3) . . ?
C50 C51 C52 116.7(3) . . ?
C52 C51 C54 122.9(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.1(4) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 120.5(3) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C69 C64 N12 118.9(2) . . ?
C69 C64 C65 119.8(3) . . ?
C65 C64 N12 121.4(3) . . ?
C6 C7 C10 121.0(3) . . ?
C8 C7 C10 122.4(3) . . ?
C8 C7 C6 116.6(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C5 C4 C1 122.1(3) . . ?
C5 C4 C9 118.0(3) . . ?
C9 C4 C1 119.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C31 C26 C2 122.4(2) . . ?
C27 C26 C31 117.4(3) . . ?
C27 C26 C2 120.2(3) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C29 C32 C34 109.0(3) . . ?
C35 C32 C29 112.8(3) . . ?
C35 C32 C34 107.5(3) . . ?
C33 C32 C29 109.8(3) . . ?
C33 C32 C34 109.3(3) . . ?
C33 C32 C35 108.4(3) . . ?
C66 C65 C64 119.2(3) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C63 C62 H62 119.7 . . ?
C61 C62 C63 120.6(4) . . ?
C61 C62 H62 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.1(3) . . ?
C61 C60 C59 119.2(4) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C7 C6 H6 118.6 . . ?
C5 C6 C7 122.8(3) . . ?
C5 C6 H6 118.6 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C36 C41 H41 120.4 . . ?
C40 C41 C36 119.3(3) . . ?
C40 C41 H41 120.4 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 H30 119.1 . . ?
C51 C50 H50 119.1 . . ?
C49 C50 C51 121.8(3) . . ?
C49 C50 H50 119.1 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 N1 Yb 133.99(19) . . ?
N2 N1 Yb 109.99(16) . . ?
N2 N1 C14 112.6(2) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
N6 C2 N7 127.9(3) . . ?
N6 C2 C26 114.9(2) . . ?
N7 C2 C26 116.4(2) . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
C56 C54 C51 110.6(3) . . ?
C56 C54 C55 110.2(3) . . ?
C56 C54 C57 107.6(3) . . ?
C55 C54 C51 107.0(3) . . ?
C57 C54 C51 112.2(3) . . ?
C57 C54 C55 109.2(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.5(3) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 H53 119.4 . . ?
C52 C53 C48 121.1(3) . . ?
C52 C53 H53 119.4 . . ?
H6AA C6AA H6AB 108.2 . . ?
C7AA C6AA H6AA 109.8 . . ?
C7AA C6AA H6AB 109.8 . . ?
C7AA C6AA C8AA 109.4(5) . . ?
C8AA C6AA H6AA 109.8 . . ?
C8AA C6AA H6AB 109.8 . . ?
C6AA C7AA H7AA 109.0 . . ?
C6AA C7AA H7AB 109.0 . . ?
C6AA C7AA C0BA 113.1(5) . . ?
H7AA C7AA H7AB 107.8 . . ?
C0BA C7AA H7AA 109.0 . . ?
C0BA C7AA H7AB 109.0 . . ?
C6AA C8AA H8AA 108.8 . . ?
C6AA C8AA H8AB 108.8 . . ?
H8AA C8AA H8AB 107.7 . . ?
C9AA C8AA C6AA 113.7(6) . . ?
C9AA C8AA H8AA 108.8 . . ?
C9AA C8AA H8AB 108.8 . . ?
C8AA C9AA H9AA 109.5 . . ?
C8AA C9AA H9AB 109.5 . . ?
C8AA C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
C7AA C0BA H0BA 109.5 . . ?
C7AA C0BA H0BB 109.5 . . ?
C7AA C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
C1 N2 Yb 81.71(16) . . ?
N1 N2 Yb 45.89(13) . . ?
N1 N2 C1 119.4(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 110.4 . . ?
C1A C1B H1BB 110.4 . . ?
H1BA C1B H1BB 108.6 . . ?
C1C C1B C1A 106.6(10) . . ?
C1C C1B H1BA 110.4 . . ?
C1C C1B H1BB 110.4 . . ?
C1B C1C H1CA 108.5 . . ?
C1B C1C H1CB 108.5 . . ?
C1B C1C C1D 114.9(11) . . ?
H1CA C1C H1CB 107.5 . . ?
C1D C1C H1CA 108.5 . . ?
C1D C1C H1CB 108.5 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
H1DA C1D H1DB 108.1 . . ?
C1E C1D C1C 110.7(13) . . ?
C1E C1D H1DA 109.5 . . ?
C1E C1D H1DB 109.5 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 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
Yb N3 C1 C4 140.6(2) . . . . ?
Yb N3 C1 N2 -56.0(3) . . . . ?
Yb N3 N4 C20 -166.9(3) . . . . ?
Yb N5 C36 C37 21.7(4) . . . . ?
Yb N5 C36 C41 -157.9(2) . . . . ?
Yb N12 N11 C3 -31.8(3) . . . . ?
Yb N12 C64 C69 64.0(3) . . . . ?
Yb N12 C64 C65 -114.6(3) . . . . ?
Yb N8 C42 C47 46.2(3) . . . . ?
Yb N8 C42 C43 -127.4(3) . . . . ?
Yb C1 C4 C5 -85.8(4) . . . . ?
Yb C1 C4 C9 93.1(4) . . . . ?
Yb C1 N2 N1 -27.2(2) . . . . ?
Yb N9 N10 C3 35.2(3) . . . . ?
Yb C42 C47 C46 -147.4(3) . . . . ?
Yb C42 C43 C44 126.4(3) . . . . ?
Yb N1 N2 C1 39.1(3) . . . . ?
N6 N5 C36 C37 -152.0(3) . . . . ?
N6 N5 C36 C41 28.4(4) . . . . ?
N3 C1 C4 C5 176.3(3) . . . . ?
N3 C1 C4 C9 -4.9(4) . . . . ?
N3 C1 N2 Yb 56.6(3) . . . . ?
N3 C1 N2 N1 29.3(4) . . . . ?
N7 N8 C42 Yb 157.3(3) . . . . ?
N7 N8 C42 C47 -156.5(3) . . . . ?
N7 N8 C42 C43 29.9(4) . . . . ?
N5 N6 C2 N7 25.1(4) . . . . ?
N5 N6 C2 C26 -165.4(2) . . . . ?
N5 C36 C37 C38 179.4(3) . . . . ?
N5 C36 C41 C40 -179.6(3) . . . . ?
C3 C48 C49 C50 -175.8(3) . . . . ?
C3 C48 C53 C52 176.0(3) . . . . ?
C68 C67 C66 C65 0.5(5) . . . . ?
C68 C69 C64 N12 -176.5(3) . . . . ?
C68 C69 C64 C65 2.2(4) . . . . ?
C67 C68 C69 C64 0.2(5) . . . . ?
C67 C66 C65 C64 1.9(5) . . . . ?
C20 C25 C24 C23 -1.4(4) . . . . ?
N12 C64 C65 C66 175.4(3) . . . . ?
N8 N7 C2 N6 -22.3(4) . . . . ?
N8 N7 C2 C26 168.3(2) . . . . ?
N8 C42 C47 C46 -174.6(3) . . . . ?
N8 C42 C43 C44 173.9(3) . . . . ?
C28 C29 C32 C34 63.4(4) . . . . ?
C28 C29 C32 C35 -177.3(3) . . . . ?
C28 C29 C32 C33 -56.3(4) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C48 C3 N11 N12 171.3(2) . . . . ?
C48 C3 N10 N9 -172.6(2) . . . . ?
N11 C3 C48 C49 156.5(3) . . . . ?
N11 C3 C48 C53 -22.8(4) . . . . ?
N11 C3 N10 N9 25.9(4) . . . . ?
N11 N12 C64 C69 -132.1(3) . . . . ?
N11 N12 C64 C65 49.3(4) . . . . ?
C1 N3 N4 Yb -31.5(3) . . . . ?
C1 N3 N4 C20 161.6(2) . . . . ?
C1 C4 C5 C6 -177.5(3) . . . . ?
C1 C4 C9 C8 176.2(3) . . . . ?
C58 N9 N10 C3 -161.2(3) . . . . ?
C58 C63 C62 C61 -0.5(5) . . . . ?
C58 C59 C60 C61 -0.1(6) . . . . ?
N4 N3 C1 Yb 22.1(2) . . . . ?
N4 N3 C1 C4 162.7(2) . . . . ?
N4 N3 C1 N2 -33.9(4) . . . . ?
N4 C20 C25 C24 -177.2(2) . . . . ?
N4 C20 C21 C22 178.0(3) . . . . ?
C25 C20 N4 Yb -15.8(4) . . . . ?
C25 C20 N4 N3 146.6(2) . . . . ?
C25 C20 C21 C22 -1.7(4) . . . . ?
C69 C68 C67 C66 -1.6(5) . . . . ?
C69 C64 C65 C66 -3.2(4) . . . . ?
C23 C22 C21 C20 -0.1(4) . . . . ?
C29 C28 C27 C26 -1.0(5) . . . . ?
N9 C58 C63 C62 -176.1(3) . . . . ?
N9 C58 C59 C60 176.5(3) . . . . ?
N10 C3 C48 C49 -6.7(4) . . . . ?
N10 C3 C48 C53 174.0(3) . . . . ?
N10 C3 N11 N12 -27.1(4) . . . . ?
C45 C46 C47 C42 0.7(5) . . . . ?
C45 C44 C43 C42 0.4(6) . . . . ?
C63 C58 N9 Yb 110.4(3) . . . . ?
C63 C58 N9 N10 -51.9(4) . . . . ?
C63 C58 C59 C60 -0.2(5) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C14 N1 N2 Yb 162.1(3) . . . . ?
C14 N1 N2 C1 -158.7(3) . . . . ?
C10 C7 C6 C5 176.2(3) . . . . ?
C10 C7 C8 C9 -177.5(3) . . . . ?
C51 C50 C49 C48 -1.8(5) . . . . ?
C51 C52 C53 C48 1.4(5) . . . . ?
C21 C20 N4 Yb 164.5(2) . . . . ?
C21 C20 N4 N3 -33.1(3) . . . . ?
C21 C20 C25 C24 2.4(4) . . . . ?
C46 C45 C44 C43 -0.6(6) . . . . ?
C47 C42 C43 C44 0.3(5) . . . . ?
C59 C58 N9 Yb -66.3(3) . . . . ?
C59 C58 N9 N10 131.4(3) . . . . ?
C59 C58 C63 C62 0.5(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C15 C14 N1 Yb -17.1(4) . . . . ?
C15 C14 N1 N2 -173.5(3) . . . . ?
C15 C14 C19 C18 2.1(5) . . . . ?
C64 N12 N11 C3 163.0(2) . . . . ?
C37 C36 C41 C40 0.9(4) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C17 C16 C15 C14 0.2(5) . . . . ?
C17 C18 C19 C14 -0.8(5) . . . . ?
C4 C1 N2 Yb -140.2(2) . . . . ?
C4 C1 N2 N1 -167.4(2) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C4 C9 C8 C7 1.7(5) . . . . ?
C24 C23 C22 C21 1.1(5) . . . . ?
C26 C31 C30 C29 0.7(5) . . . . ?
C31 C26 C2 N6 -161.5(3) . . . . ?
C31 C26 C2 N7 9.3(4) . . . . ?
C31 C26 C27 C28 2.0(4) . . . . ?
C32 C29 C30 C31 -179.7(3) . . . . ?
C62 C61 C60 C59 0.0(6) . . . . ?
C5 C4 C9 C8 -4.8(5) . . . . ?
C60 C61 C62 C63 0.3(6) . . . . ?
C6 C7 C8 C9 2.6(5) . . . . ?
C41 C36 C37 C38 -1.1(4) . . . . ?
C41 C40 C39 C38 0.1(5) . . . . ?
C30 C29 C32 C34 -116.5(4) . . . . ?
C30 C29 C32 C35 2.8(4) . . . . ?
C30 C29 C32 C33 123.8(4) . . . . ?
C50 C51 C54 C56 47.8(4) . . . . ?
C50 C51 C54 C55 -72.3(4) . . . . ?
C50 C51 C54 C57 168.0(4) . . . . ?
C50 C51 C52 C53 0.5(5) . . . . ?
C9 C4 C5 C6 3.6(5) . . . . ?
N1 C14 C15 C16 179.9(3) . . . . ?
N1 C14 C19 C18 -179.7(3) . . . . ?
C2 N6 N5 Yb 23.2(3) . . . . ?
C2 N6 N5 C36 -162.7(2) . . . . ?
C2 N7 N8 Yb -31.2(3) . . . . ?
C2 N7 N8 C42 173.8(2) . . . . ?
C2 C26 C31 C30 -179.7(3) . . . . ?
C2 C26 C27 C28 179.8(3) . . . . ?
C39 C40 C41 C36 -0.4(5) . . . . ?
C19 C14 C15 C16 -1.8(5) . . . . ?
C19 C14 N1 Yb 164.7(2) . . . . ?
C19 C14 N1 N2 8.3(4) . . . . ?
C44 C45 C46 C47 0.0(5) . . . . ?
C13 C10 C7 C6 -176.5(3) . . . . ?
C13 C10 C7 C8 3.7(5) . . . . ?
C43 C42 C47 C46 -0.9(5) . . . . ?
C8 C7 C6 C5 -3.9(5) . . . . ?
C11 C10 C7 C6 -56.9(4) . . . . ?
C11 C10 C7 C8 123.3(4) . . . . ?
C27 C28 C29 C32 179.9(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C27 C26 C31 C30 -1.9(4) . . . . ?
C27 C26 C2 N6 20.8(4) . . . . ?
C27 C26 C2 N7 -168.4(3) . . . . ?
C54 C51 C50 C49 175.2(3) . . . . ?
C54 C51 C52 C53 -174.9(3) . . . . ?
C49 C48 C53 C52 -3.3(5) . . . . ?
C52 C51 C50 C49 -0.3(5) . . . . ?
C52 C51 C54 C56 -137.0(4) . . . . ?
C52 C51 C54 C55 102.9(4) . . . . ?
C52 C51 C54 C57 -16.8(5) . . . . ?
C53 C48 C49 C50 3.5(5) . . . . ?
C7AA C6AA C8AA C9AA 179.3(6) . . . . ?
C8AA C6AA C7AA C0BA -176.9(5) . . . . ?
N2 C1 C4 C5 11.4(4) . . . . ?
N2 C1 C4 C9 -169.7(3) . . . . ?
C12 C10 C7 C6 62.5(4) . . . . ?
C12 C10 C7 C8 -117.4(4) . . . . ?
C1A C1B C1C C1D 167(2) . . . . ?
C1B C1C C1D C1E 53(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
