#------------------------------------------------------------------------------
#$Date: 2022-03-12 01:53:35 +0200 (Sat, 12 Mar 2022) $
#$Revision: 273670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709740.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_7709740
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 Sm'
_chemical_formula_sum            'C57 H45 N12 Sm'
_chemical_formula_weight         1048.40
_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
_audit_creation_date             2021-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.146(6)
_cell_angle_beta                 92.198(5)
_cell_angle_gamma                116.609(6)
_cell_formula_units_Z            2
_cell_length_a                   12.7070(9)
_cell_length_b                   13.1135(10)
_cell_length_c                   15.8352(9)
_cell_measurement_reflns_used    34659
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      1.76
_cell_volume                     2327.7(3)
_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)'
_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_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_source                   'Mo LFF Sealed Tube'
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.122
_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_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0315
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10797
_reflns_number_total             12300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00456a4.cif
_cod_data_source_block           jd009
_cod_database_code               7709740
_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   0.905
_shelx_estimated_absorpt_t_min   0.736
_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)
;
_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
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 . . . .
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'
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
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_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_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) . . . . ?
