#------------------------------------------------------------------------------
#$Date: 2022-03-12 01:53:35 +0200 (Sat, 12 Mar 2022) $
#$Revision: 273670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709739
loop_
_publ_author_name
'Jin, Da'
'Sun, Xiaofei'
'Hinz, Alexander'
'Roesky, Peter W.'
_publ_section_title
;
 Rare-earth metal complexes with redox-active formazanate ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00456A
_journal_year                    2022
_chemical_formula_moiety         'C57 H45 N12 Y'
_chemical_formula_sum            'C57 H45 N12 Y'
_chemical_formula_weight         986.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.320(3)
_cell_angle_beta                 91.965(3)
_cell_angle_gamma                116.855(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7048(6)
_cell_length_b                   13.1743(5)
_cell_length_c                   15.8425(7)
_cell_measurement_reflns_used    22215
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      1.76
_cell_volume                     2333.74(19)
_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)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.405
_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
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.073
_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_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0394
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9750
_reflns_number_total             12535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00456a4.cif
_cod_data_source_block           jd01-2
_cod_original_cell_volume        2333.74(18)
_cod_database_code               7709739
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.771
_shelx_estimated_absorpt_t_min   0.630
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
