#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/37/7123729.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_7123729
loop_
_publ_author_name
'Ayers, Kaitlynn M.'
'Schley, Nathan D.'
'Ung, Gaël'
_publ_section_title
;
 Monometallic lanthanide salicylhydrazone complexes exhibiting strong
 near-infrared luminescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03934A
_journal_year                    2019
_chemical_formula_moiety         'C44 H46 N8 O2 Yb, C F3 O3 S, C2 H5 O'
_chemical_formula_sum            'C47 H51 F3 N8 O6 S Yb'
_chemical_formula_weight         1086.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-18 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.202(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.2884(8)
_cell_length_b                   9.28670(10)
_cell_length_c                   26.8502(4)
_cell_measurement_reflns_used    59044
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.2870
_cell_measurement_theta_min      3.3180
_cell_volume                     9246.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  30.00   1.00    3.00    --  -37.09  57.00 150.00   84
  2  ω    -54.00  30.00   1.00    3.00    --  -37.09  57.00  90.00   84
  3  ω    -66.00  34.00   1.00    3.00    --  -37.09  19.00   0.00  100
  4  ω    -54.00  30.00   1.00    3.00    --  -37.09  57.00-120.00   84
  5  ω    -56.00  32.00   1.00    3.00    --  -37.09  38.00   0.00   88
  6  ω   -106.00  32.00   1.00    3.00    --  -37.09   0.00-120.00  138
  7  ω    -66.00  34.00   1.00    3.00    --  -37.09  19.00-120.00  100
  8  ω   -105.00 -10.00   1.00    3.00    --  -37.09 -77.00-120.00   95
  9  ω     23.00  90.00   1.00    3.00    --   37.09-125.00 -30.00   67
 10  ω     23.00  90.00   1.00    3.00    --   37.09-125.00-180.00   67
 11  ω     20.00 104.00   1.00    3.00    --   37.09  57.00  60.00   84
 12  ω     23.00  90.00   1.00    3.00    --   37.09-125.00  60.00   67
 13  ω     23.00  90.00   1.00    3.00    --   37.09-125.00 120.00   67
 14  ω     23.00  90.00   1.00    3.00    --   37.09-125.00  90.00   67
 15  ω      1.00  76.00   1.00    3.00    --   37.09 -99.00-180.00   75
 16  ω     23.00  90.00   1.00    3.00    --   37.09-125.00  30.00   67
 17  ω     23.00  90.00   1.00    3.00    --   37.09-125.00 150.00   67
 18  ω     84.00 178.00   1.00   15.00    --  111.00  77.00  90.00   94
 19  ω     44.00 129.00   1.00   15.00    --  111.00 -61.00 120.00   85
 20  ω     93.00 178.00   1.00   15.00    --  111.00  61.00 -90.00   85
 21  ω     41.00 132.00   1.00   15.00    --  111.00 -30.00 -60.00   91
 22  ω     93.00 178.00   1.00   15.00    --  111.00  61.00 -30.00   85
 23  ω     41.00 116.00   1.00   15.00    --  111.00-111.00 -60.00   75
 24  ω    100.00 178.00   1.00   15.00    --  111.00 111.00   0.00   78
 25  ω     42.00 109.00   1.00   15.00    --  111.00 -94.00 120.00   67
 26  ω     41.00 132.00   1.00   15.00    --  111.00 -30.00 120.00   91
 27  ω     94.00 178.00   1.00   15.00    --  111.00  45.00-180.00   84
 28  ω     90.00 178.00   1.00   15.00    --  111.00  30.00-120.00   88
 29  ω     44.00 129.00   1.00   15.00    --  111.00 -61.00-120.00   85
 30  ω     41.00 116.00   1.00   15.00    --  111.00-111.00-180.00   75
 31  ω     90.00 178.00   1.00   15.00    --  111.00  30.00 150.00   88
 32  ω     41.00 116.00   1.00   15.00    --  111.00-111.00  90.00   75
 33  ω     42.00 109.00   1.00   15.00    --  111.00 -94.00-150.00   67
 34  ω     41.00 116.00   1.00   15.00    --  111.00-111.00  30.00   75
 35  ω     57.00 150.00   1.00   15.00    --  111.00 178.00 120.00   93
 36  ω     43.00 128.00   1.00   15.00    --  111.00 -45.00-180.00   85
 37  ω    100.00 178.00   1.00   15.00    --  111.00 111.00-150.00   78
 38  ω    -64.00  30.00   1.00    3.00    --  -37.09  77.00 -90.00   94
 39  ω   -105.00 -10.00   1.00    3.00    --  -37.09 -77.00 -60.00   95
 40  ω   -108.00  -8.00   1.00    3.00    --  -37.09 -19.00 120.00  100
 41  ω     10.00 105.00   1.00    3.00    --   37.09  77.00  60.00   95
 42  ω      8.00 108.00   1.00    3.00    --   37.09  19.00-120.00  100
 43  ω     20.00 104.00   1.00    3.00    --   37.09  57.00 150.00   84
 44  ω     18.00 106.00   1.00    3.00    --   37.09  38.00 -30.00   88
 45  ω     18.00 106.00   1.00    3.00    --   37.09  38.00  60.00   88
 46  ω     20.00 104.00   1.00    3.00    --   37.09  57.00-120.00   84
 47  ω     10.00 105.00   1.00    3.00    --   37.09  77.00-120.00   95
 48  ω     10.00 105.00   1.00    3.00    --   37.09  77.00-180.00   95
 49  ω     10.00 105.00   1.00    3.00    --   37.09  77.00 -30.00   95
 50  ω     10.00 105.00   1.00    3.00    --   37.09  77.00  90.00   95
 51  ω     20.00 104.00   1.00    3.00    --   37.09  57.00   0.00   84
 52  ω     18.00 106.00   1.00    3.00    --   37.09  38.00-120.00   88
 53  ω     10.00 105.00   1.00    3.00    --   37.09  77.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064395000
_diffrn_orient_matrix_UB_12      -0.0454712000
_diffrn_orient_matrix_UB_13      -0.0466740000
_diffrn_orient_matrix_UB_21      -0.0028987000
_diffrn_orient_matrix_UB_22      0.1584719000
_diffrn_orient_matrix_UB_23      -0.0199649000
_diffrn_orient_matrix_UB_31      0.0409378000
_diffrn_orient_matrix_UB_32      0.0183612000
_diffrn_orient_matrix_UB_33      0.0569057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.590
_diffrn_reflns_theta_min         3.330
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.752
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_recrystallization_method 'from 1,2-dimethoxyethane/diethyl ether'
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0336
_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)+(0.0392P)²+66.4582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9108
_reflns_number_total             9275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03934a2.cif
_cod_data_source_block           kma363
_cod_original_cell_volume        9246.9(4)
_cod_database_code               7123729
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C47H51.5F3N8O6SYb
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C39(H39A,H39B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
 C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C46(H46A,H46B,
 H46C)
;
_olex2_date_sample_data_collection 2018-12-15
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Yb1 Yb 0.61944(2) 0.32794(2) 0.52619(2) 0.01091(6) Uani 1 1 d .
O1 O 0.63708(5) 0.2332(2) 0.47520(10) 0.0151(4) Uani 1 1 d .
O2 O 0.64359(5) 0.4155(2) 0.62224(10) 0.0155(4) Uani 1 1 d .
N1 N 0.69798(6) 0.2467(3) 0.56738(12) 0.0157(5) Uani 1 1 d .
N2 N 0.68553(7) 0.3081(3) 0.59685(12) 0.0139(5) Uani 1 1 d .
N3 N 0.64006(7) 0.5438(3) 0.50321(12) 0.0153(5) Uani 1 1 d .
N4 N 0.57143(6) 0.5075(3) 0.50209(12) 0.0143(5) Uani 1 1 d .
N5 N 0.57344(7) 0.4331(3) 0.40381(12) 0.0170(5) Uani 1 1 d .
N6 N 0.57247(7) 0.1388(3) 0.44181(13) 0.0207(5) Uani 1 1 d .
N7 N 0.58233(7) 0.2076(3) 0.55606(14) 0.0201(5) Uani 1 1 d .
N8 N 0.63797(7) 0.0742(3) 0.57302(12) 0.0167(5) Uani 1 1 d .
C1 C 0.67420(8) 0.4422(3) 0.68218(14) 0.0140(5) Uani 1 1 d .
C2 C 0.67411(9) 0.5088(3) 0.72938(15) 0.0185(6) Uani 1 1 d .
H2 H 0.652172 0.529905 0.717991 0.022 Uiso 1 1 calc R
C3 C 0.70573(9) 0.5434(3) 0.79198(15) 0.0218(6) Uani 1 1 d .
H3 H 0.704758 0.589092 0.821599 0.026 Uiso 1 1 calc R
C4 C 0.73907(9) 0.5107(3) 0.81129(15) 0.0225(6) Uani 1 1 d .
H4 H 0.760362 0.534744 0.853344 0.027 Uiso 1 1 calc R
C5 C 0.73985(8) 0.4416(3) 0.76649(15) 0.0200(6) Uani 1 1 d .
H5 H 0.762007 0.417104 0.779450 0.024 Uiso 1 1 calc R
C6 C 0.70818(8) 0.4076(3) 0.70217(14) 0.0154(6) Uani 1 1 d .
C7 C 0.71189(8) 0.3407(3) 0.65825(15) 0.0164(6) Uani 1 1 d .
H7 H 0.735115 0.319339 0.675553 0.020 Uiso 1 1 calc R
C8 C 0.67076(8) 0.2128(3) 0.50557(14) 0.0146(5) Uani 1 1 d .
C9 C 0.67988(8) 0.1424(3) 0.46843(14) 0.0158(6) Uani 1 1 d .
C10 C 0.65272(8) 0.1052(4) 0.40227(15) 0.0202(6) Uani 1 1 d .
H10 H 0.628960 0.130004 0.380538 0.024 Uiso 1 1 calc R
C11 C 0.66071(8) 0.0312(4) 0.36823(15) 0.0211(6) Uani 1 1 d .
H11 H 0.642118 0.007547 0.323992 0.025 Uiso 1 1 calc R
C12 C 0.69593(8) -0.0082(3) 0.39890(15) 0.0181(6) Uani 1 1 d .
C13 C 0.72317(8) 0.0355(4) 0.46470(15) 0.0206(6) Uani 1 1 d .
H13 H 0.747051 0.014501 0.485896 0.025 Uiso 1 1 calc R
C14 C 0.71552(8) 0.1088(3) 0.49893(15) 0.0189(6) Uani 1 1 d .
H14 H 0.734204 0.136001 0.542614 0.023 Uiso 1 1 calc R
C15 C 0.70558(9) -0.0959(4) 0.36413(16) 0.0213(6) Uani 1 1 d .
C16 C 0.67237(10) -0.1387(4) 0.29360(17) 0.0292(7) Uani 1 1 d .
H16A H 0.656493 -0.195394 0.294722 0.044 Uiso 1 1 calc GR
H16B H 0.679755 -0.194018 0.274102 0.044 Uiso 1 1 calc GR
H16C H 0.660024 -0.053538 0.267721 0.044 Uiso 1 1 calc GR
C17 C 0.73080(10) -0.0074(4) 0.36127(18) 0.0297(8) Uani 1 1 d .
H17A H 0.719169 0.081148 0.338123 0.045 Uiso 1 1 calc GR
H17B H 0.736354 -0.061312 0.338463 0.045 Uiso 1 1 calc GR
H17C H 0.752669 0.013405 0.405449 0.045 Uiso 1 1 calc GR
C18 C 0.72473(10) -0.2353(4) 0.40354(18) 0.0297(7) Uani 1 1 d .
H18A H 0.746446 -0.211566 0.447442 0.045 Uiso 1 1 calc GR
H18B H 0.730605 -0.291605 0.381770 0.045 Uiso 1 1 calc GR
H18C H 0.709082 -0.289782 0.405991 0.045 Uiso 1 1 calc GR
C19 C 0.66754(8) 0.6273(3) 0.55190(16) 0.0186(6) Uani 1 1 d .
H19 H 0.676700 0.612551 0.594816 0.022 Uiso 1 1 calc R
C20 C 0.68284(9) 0.7341(4) 0.54123(18) 0.0251(7) Uani 1 1 d .
H20 H 0.701697 0.790085 0.576128 0.030 Uiso 1 1 calc R
C21 C 0.66949(10) 0.7556(4) 0.47766(19) 0.0298(8) Uani 1 1 d .
H21 H 0.679442 0.825503 0.469050 0.036 Uiso 1 1 calc R
C22 C 0.64105(10) 0.6715(4) 0.42702(18) 0.0263(7) Uani 1 1 d .
H22 H 0.631474 0.685090 0.383774 0.032 Uiso 1 1 calc R
C23 C 0.62686(8) 0.5663(3) 0.44122(15) 0.0178(6) Uani 1 1 d .
C24 C 0.59586(8) 0.4725(3) 0.38734(15) 0.0187(6) Uani 1 1 d .
H24A H 0.581276 0.523716 0.345517 0.022 Uiso 1 1 calc R
H24B H 0.605077 0.385895 0.382781 0.022 Uiso 1 1 calc R
C25 C 0.55428(8) 0.5642(4) 0.39700(15) 0.0202(6) Uani 1 1 d .
H25A H 0.531870 0.572253 0.351487 0.024 Uiso 1 1 calc R
H25B H 0.568900 0.647674 0.406751 0.024 Uiso 1 1 calc R
C26 C 0.54608(8) 0.5649(3) 0.44162(14) 0.0163(6) Uani 1 1 d .
C27 C 0.51568(8) 0.6349(3) 0.42303(16) 0.0207(6) Uani 1 1 d .
H27 H 0.498108 0.669189 0.380098 0.025 Uiso 1 1 calc R
C28 C 0.51201(9) 0.6527(3) 0.46957(17) 0.0229(7) Uani 1 1 d .
H28 H 0.491766 0.697982 0.458222 0.027 Uiso 1 1 calc R
C29 C 0.53891(9) 0.6022(3) 0.53310(16) 0.0203(6) Uani 1 1 d .
H29 H 0.537733 0.616991 0.565895 0.024 Uiso 1 1 calc R
C30 C 0.56765(8) 0.5291(3) 0.54685(15) 0.0177(6) Uani 1 1 d .
H30 H 0.585337 0.492798 0.589350 0.021 Uiso 1 1 calc R
C31 C 0.54481(9) 0.3271(4) 0.35555(16) 0.0239(7) Uani 1 1 d .
H31A H 0.536349 0.347510 0.311877 0.029 Uiso 1 1 calc R
H31B H 0.524555 0.338163 0.353611 0.029 Uiso 1 1 calc R
C32 C 0.55802(9) 0.1752(4) 0.37381(16) 0.0232(7) Uani 1 1 d .
H32A H 0.576850 0.161657 0.371947 0.028 Uiso 1 1 calc R
H32B H 0.538365 0.110351 0.341992 0.028 Uiso 1 1 calc R
C33 C 0.54271(9) 0.1250(4) 0.44200(17) 0.0260(7) Uani 1 1 d .
H33A H 0.528706 0.039817 0.417173 0.031 Uiso 1 1 calc R
H33B H 0.526933 0.207914 0.419914 0.031 Uiso 1 1 calc R
C34 C 0.55593(8) 0.1144(3) 0.51076(17) 0.0227(7) Uani 1 1 d .
C35 C 0.54182(9) 0.0148(4) 0.52681(19) 0.0279(7) Uani 1 1 d .
H35 H 0.523949 -0.048855 0.494894 0.033 Uiso 1 1 calc R
C36 C 0.55431(10) 0.0105(4) 0.5898(2) 0.0318(8) Uani 1 1 d .
H36 H 0.545235 -0.056482 0.601339 0.038 Uiso 1 1 calc R
C37 C 0.58067(10) 0.1073(4) 0.63609(18) 0.0293(8) Uani 1 1 d .
H37 H 0.589211 0.108450 0.678982 0.035 Uiso 1 1 calc R
C38 C 0.59410(9) 0.2029(4) 0.61713(18) 0.0262(7) Uani 1 1 d .
H38 H 0.612167 0.266558 0.648557 0.031 Uiso 1 1 calc R
C39 C 0.59103(9) -0.0005(3) 0.45964(16) 0.0236(7) Uani 1 1 d .
H39A H 0.604939 -0.000899 0.445870 0.028 Uiso 1 1 calc R
H39B H 0.573113 -0.076267 0.435545 0.028 Uiso 1 1 calc R
C40 C 0.61562(8) -0.0329(3) 0.53203(15) 0.0174(6) Uani 1 1 d .
C41 C 0.61598(10) -0.1662(3) 0.55534(18) 0.0242(7) Uani 1 1 d .
H41 H 0.599929 -0.237436 0.525825 0.029 Uiso 1 1 calc R
C42 C 0.64017(10) -0.1935(4) 0.62241(19) 0.0276(7) Uani 1 1 d .
H42 H 0.640506 -0.282372 0.638752 0.033 Uiso 1 1 calc R
C43 C 0.66391(9) -0.0859(4) 0.66487(17) 0.0238(7) Uani 1 1 d .
H43 H 0.680945 -0.101491 0.710306 0.029 Uiso 1 1 calc R
C44 C 0.66174(8) 0.0459(4) 0.63812(15) 0.0203(6) Uani 1 1 d .
H44 H 0.677596 0.118464 0.666821 0.024 Uiso 1 1 calc R
S1 S 0.44468(2) 0.34274(9) 0.28525(4) 0.02470(17) Uani 1 1 d .
F1 F 0.41157(8) 0.5159(3) 0.30713(13) 0.0524(7) Uani 1 1 d .
F2 F 0.38023(6) 0.4601(4) 0.20372(12) 0.0565(8) Uani 1 1 d .
F3 F 0.38701(7) 0.3035(3) 0.27029(15) 0.0569(7) Uani 1 1 d .
O3 O 0.46517(7) 0.2889(3) 0.35192(12) 0.0320(6) Uani 1 1 d .
O4 O 0.43094(8) 0.2370(3) 0.23440(13) 0.0394(6) Uani 1 1 d .
O5 O 0.45929(7) 0.4706(3) 0.28025(12) 0.0333(6) Uani 1 1 d .
C45 C 0.40385(10) 0.4097(5) 0.26531(19) 0.0366(9) Uani 1 1 d .
O6 O 0.48511(16) -0.1014(6) 0.2823(3) 0.1071(17) Uani 1 1 d .
C46 C 0.45171(17) -0.0972(8) 0.2673(4) 0.0788(19) Uani 1 1 d .
H46A H 0.432388 -0.108952 0.220539 0.118 Uiso 1 1 calc GR
H46B H 0.449221 -0.006188 0.280958 0.118 Uiso 1 1 calc GR
H46C H 0.450876 -0.173482 0.290421 0.118 Uiso 1 1 calc GR
C47 C 0.48116(15) -0.1981(5) 0.2455(2) 0.0565(13) Uani 1 1 d .
H47A H 0.459910 -0.179278 0.199770 0.068 Uiso 1 1 calc R
H47B H 0.478269 -0.290989 0.258070 0.068 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 '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
27 1 -4 0.0330
-27 -1 4 0.0130
4 -6 2 0.0746
-4 6 -2 0.0746
-14 0 16 0.0398
14 0 -16 0.0288
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
O1 Yb1 N2 65.92(7) . .
O1 Yb1 N3 77.22(8) . .
O1 Yb1 N4 139.30(7) . .
O1 Yb1 N5 75.30(7) . .
O1 Yb1 N6 71.31(8) . .
O1 Yb1 N7 129.68(8) . .
O1 Yb1 N8 77.25(8) . .
O1 Yb1 C8 20.66(7) . .
O2 Yb1 O1 138.50(7) . .
O2 Yb1 N2 72.59(8) . .
O2 Yb1 N3 89.94(8) . .
O2 Yb1 N4 75.65(8) . .
O2 Yb1 N5 133.33(8) . .
O2 Yb1 N6 140.58(8) . .
O2 Yb1 N7 75.41(8) . .
O2 Yb1 N8 91.29(8) . .
O2 Yb1 C8 117.86(8) . .
N2 Yb1 N3 72.82(8) . .
N2 Yb1 N4 139.58(8) . .
N2 Yb1 N5 126.56(8) . .
N2 Yb1 N6 126.14(8) . .
N2 Yb1 N7 123.66(8) . .
N2 Yb1 N8 71.85(8) . .
N2 Yb1 C8 45.26(8) . .
N3 Yb1 N4 82.88(8) . .
N3 Yb1 N5 63.59(8) . .
N3 Yb1 N6 127.13(8) . .
N3 Yb1 N7 151.28(8) . .
N3 Yb1 N8 142.49(8) . .
N3 Yb1 C8 73.83(8) . .
N4 Yb1 N5 64.05(8) . .
N4 Yb1 N7 69.72(8) . .
N4 Yb1 C8 152.55(7) . .
N5 Yb1 N7 109.19(8) . .
N5 Yb1 C8 92.15(8) . .
N6 Yb1 N4 94.28(8) . .
N6 Yb1 N5 67.91(8) . .
N6 Yb1 N7 65.44(9) . .
N6 Yb1 C8 88.53(8) . .
N7 Yb1 C8 134.85(8) . .
N8 Yb1 N4 133.50(8) . .
N8 Yb1 N5 133.46(8) . .
N8 Yb1 N6 68.01(8) . .
N8 Yb1 N7 63.80(8) . .
N8 Yb1 C8 72.56(8) . .
C8 O1 Yb1 121.87(18) . .
C1 O2 Yb1 144.72(19) . .
C8 N1 N2 110.4(2) . .
N1 N2 Yb1 116.27(17) . .
C7 N2 Yb1 132.1(2) . .
C7 N2 N1 111.6(2) . .
C19 N3 Yb1 122.3(2) . .
C23 N3 Yb1 119.0(2) . .
C23 N3 C19 118.0(3) . .
C26 N4 Yb1 121.55(19) . .
C26 N4 C30 117.0(3) . .
C30 N4 Yb1 120.70(19) . .
C24 N5 Yb1 105.25(17) . .
C24 N5 C31 111.6(2) . .
C25 N5 Yb1 114.25(17) . .
C25 N5 C24 107.6(2) . .
C25 N5 C31 105.9(2) . .
C31 N5 Yb1 112.26(18) . .
C32 N6 Yb1 110.36(18) . .
C33 N6 Yb1 112.01(19) . .
C33 N6 C32 110.4(3) . .
C39 N6 Yb1 107.88(18) . .
C39 N6 C32 106.8(3) . .
C39 N6 C33 109.2(3) . .
C34 N7 Yb1 116.1(2) . .
C38 N7 Yb1 123.6(2) . .
C38 N7 C34 117.8(3) . .
C40 N8 Yb1 116.50(19) . .
C44 N8 Yb1 123.2(2) . .
C44 N8 C40 117.5(3) . .
O2 C1 C2 120.1(3) . .
O2 C1 C6 122.5(3) . .
C2 C1 C6 117.4(3) . .
C1 C2 H2 119.2 . .
C3 C2 C1 121.7(3) . .
C3 C2 H2 119.2 . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.8(3) . .
C4 C3 H3 119.6 . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.6(3) . .
C5 C4 H4 120.7 . .
C4 C5 H5 119.1 . .
C4 C5 C6 121.9(3) . .
C6 C5 H5 119.1 . .
C1 C6 C7 122.7(3) . .
C5 C6 C1 119.6(3) . .
C5 C6 C7 117.7(3) . .
N2 C7 C6 125.4(3) . .
N2 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
O1 C8 Yb1 37.47(13) . .
O1 C8 N1 125.5(3) . .
O1 C8 C9 118.1(3) . .
N1 C8 Yb1 88.06(17) . .
N1 C8 C9 116.4(3) . .
C9 C8 Yb1 155.4(2) . .
C10 C9 C8 120.2(3) . .
C10 C9 C14 118.2(3) . .
C14 C9 C8 121.5(3) . .
C9 C10 H10 119.6 . .
C9 C10 C11 120.7(3) . .
C11 C10 H10 119.6 . .
C10 C11 H11 119.2 . .
C10 C11 C12 121.5(3) . .
C12 C11 H11 119.2 . .
C11 C12 C13 117.1(3) . .
C11 C12 C15 123.1(3) . .
C13 C12 C15 119.9(3) . .
C12 C13 H13 119.1 . .
C14 C13 C12 121.8(3) . .
C14 C13 H13 119.1 . .
C9 C14 H14 119.7 . .
C13 C14 C9 120.5(3) . .
C13 C14 H14 119.7 . .
C12 C15 C17 109.4(3) . .
C12 C15 C18 108.9(3) . .
C16 C15 C12 112.6(3) . .
C16 C15 C17 108.6(3) . .
C16 C15 C18 107.7(3) . .
C17 C15 C18 109.6(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 H19 118.4 . .
N3 C19 C20 123.2(3) . .
C20 C19 H19 118.4 . .
C19 C20 H20 120.7 . .
C21 C20 C19 118.6(3) . .
C21 C20 H20 120.7 . .
C20 C21 H21 120.6 . .
C20 C21 C22 118.9(3) . .
C22 C21 H21 120.6 . .
C21 C22 H22 120.2 . .
C21 C22 C23 119.6(3) . .
C23 C22 H22 120.2 . .
N3 C23 C22 121.8(3) . .
N3 C23 C24 117.1(3) . .
C22 C23 C24 121.1(3) . .
N5 C24 C23 109.9(2) . .
N5 C24 H24A 109.7 . .
N5 C24 H24B 109.7 . .
C23 C24 H24A 109.7 . .
C23 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
N5 C25 H25A 108.9 . .
N5 C25 H25B 108.9 . .
N5 C25 C26 113.2(2) . .
H25A C25 H25B 107.8 . .
C26 C25 H25A 108.9 . .
C26 C25 H25B 108.9 . .
N4 C26 C25 116.0(3) . .
N4 C26 C27 122.9(3) . .
C27 C26 C25 120.7(3) . .
C26 C27 H27 120.6 . .
C28 C27 C26 118.8(3) . .
C28 C27 H27 120.6 . .
C27 C28 H28 120.5 . .
C29 C28 C27 118.9(3) . .
C29 C28 H28 120.5 . .
C28 C29 H29 120.7 . .
C28 C29 C30 118.5(3) . .
C30 C29 H29 120.7 . .
N4 C30 C29 123.6(3) . .
N4 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
N5 C31 H31A 109.1 . .
N5 C31 H31B 109.1 . .
N5 C31 C32 112.3(3) . .
H31A C31 H31B 107.9 . .
C32 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
N6 C32 H32A 109.3 . .
N6 C32 H32B 109.3 . .
C31 C32 N6 111.6(3) . .
C31 C32 H32A 109.3 . .
C31 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
N6 C33 H33A 109.1 . .
N6 C33 H33B 109.1 . .
N6 C33 C34 112.5(3) . .
H33A C33 H33B 107.8 . .
C34 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
N7 C34 C33 116.4(3) . .
N7 C34 C35 122.0(3) . .
C35 C34 C33 121.7(3) . .
C34 C35 H35 120.2 . .
C36 C35 C34 119.7(3) . .
C36 C35 H35 120.2 . .
C35 C36 H36 120.6 . .
C35 C36 C37 118.9(3) . .
C37 C36 H36 120.6 . .
C36 C37 H37 120.7 . .
C36 C37 C38 118.6(3) . .
C38 C37 H37 120.7 . .
N7 C38 C37 123.1(3) . .
N7 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
N6 C39 H39A 108.9 . .
N6 C39 H39B 108.9 . .
N6 C39 C40 113.5(3) . .
H39A C39 H39B 107.7 . .
C40 C39 H39A 108.9 . .
C40 C39 H39B 108.9 . .
N8 C40 C39 116.1(3) . .
N8 C40 C41 122.1(3) . .
C41 C40 C39 121.8(3) . .
C40 C41 H41 120.1 . .
C42 C41 C40 119.9(3) . .
C42 C41 H41 120.1 . .
C41 C42 H42 120.7 . .
C41 C42 C43 118.6(3) . .
C43 C42 H42 120.7 . .
C42 C43 H43 120.8 . .
C42 C43 C44 118.4(3) . .
C44 C43 H43 120.8 . .
N8 C44 C43 123.4(3) . .
N8 C44 H44 118.3 . .
C43 C44 H44 118.3 . .
O3 S1 C45 102.57(16) . .
O4 S1 O3 116.56(18) . .
O4 S1 O5 115.21(17) . .
O4 S1 C45 102.49(19) . .
O5 S1 O3 114.58(16) . .
O5 S1 C45 102.43(19) . .
F1 C45 S1 110.8(3) . .
F1 C45 F3 107.8(3) . .
F2 C45 S1 112.3(3) . .
F2 C45 F1 108.2(4) . .
F2 C45 F3 106.7(3) . .
F3 C45 S1 110.8(3) . .
C47 O6 C46 104.4(6) . .
O6 C46 H46A 109.5 . .
O6 C46 H46B 109.5 . .
O6 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O6 C47 C47 107.4(5) . 2_655
O6 C47 H47A 110.2 . .
O6 C47 H47B 110.2 . .
C47 C47 H47A 110.2 2_655 .
C47 C47 H47B 110.2 2_655 .
H47A C47 H47B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.2303(19) .
Yb1 O2 2.1644(19) .
Yb1 N2 2.470(2) .
Yb1 N3 2.502(2) .
Yb1 N4 2.604(2) .
Yb1 N5 2.660(2) .
Yb1 N6 2.582(3) .
Yb1 N7 2.678(3) .
Yb1 N8 2.541(2) .
Yb1 C8 3.113(3) .
O1 C8 1.294(3) .
O2 C1 1.315(3) .
N1 N2 1.403(3) .
N1 C8 1.312(4) .
N2 C7 1.294(4) .
N3 C19 1.346(4) .
N3 C23 1.345(4) .
N4 C26 1.345(4) .
N4 C30 1.347(4) .
N5 C24 1.481(4) .
N5 C25 1.476(4) .
N5 C31 1.494(4) .
N6 C32 1.497(4) .
N6 C33 1.476(4) .
N6 C39 1.471(4) .
N7 C34 1.355(4) .
N7 C38 1.332(5) .
N8 C40 1.347(4) .
N8 C44 1.341(4) .
C1 C2 1.413(4) .
C1 C6 1.418(4) .
C2 H2 0.9300 .
C2 C3 1.381(4) .
C3 H3 0.9300 .
C3 C4 1.392(5) .
C4 H4 0.9300 .
C4 C5 1.386(4) .
C5 H5 0.9300 .
C5 C6 1.403(4) .
C6 C7 1.447(4) .
C7 H7 0.9300 .
C8 C9 1.488(4) .
C9 C10 1.391(4) .
C9 C14 1.399(4) .
C10 H10 0.9300 .
C10 C11 1.391(4) .
C11 H11 0.9300 .
C11 C12 1.394(4) .
C12 C13 1.401(4) .
C12 C15 1.532(4) .
C13 H13 0.9300 .
C13 C14 1.381(4) .
C14 H14 0.9300 .
C15 C16 1.529(5) .
C15 C17 1.534(5) .
C15 C18 1.540(5) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C19 C20 1.385(4) .
C20 H20 0.9300 .
C20 C21 1.381(5) .
C21 H21 0.9300 .
C21 C22 1.383(5) .
C22 H22 0.9300 .
C22 C23 1.394(4) .
C23 C24 1.508(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.495(4) .
C26 C27 1.390(4) .
C27 H27 0.9300 .
C27 C28 1.385(5) .
C28 H28 0.9300 .
C28 C29 1.381(5) .
C29 H29 0.9300 .
C29 C30 1.384(4) .
C30 H30 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.495(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.503(5) .
C34 C35 1.386(5) .
C35 H35 0.9300 .
C35 C36 1.367(5) .
C36 H36 0.9300 .
C36 C37 1.384(6) .
C37 H37 0.9300 .
C37 C38 1.389(5) .
C38 H38 0.9300 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.495(4) .
C40 C41 1.383(4) .
C41 H41 0.9300 .
C41 C42 1.378(5) .
C42 H42 0.9300 .
C42 C43 1.382(5) .
C43 H43 0.9300 .
C43 C44 1.387(5) .
C44 H44 0.9300 .
S1 O3 1.447(2) .
S1 O4 1.438(3) .
S1 O5 1.440(3) .
S1 C45 1.817(4) .
F1 C45 1.347(5) .
F2 C45 1.332(4) .
F3 C45 1.351(5) .
O6 C46 1.415(8) .
O6 C47 1.252(7) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C47 1.708(12) 2_655
C47 H47A 0.9700 .
C47 H47B 0.9700 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350798
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
27.2408 0.7510 -3.5078 0.3050 0.1101 0.9294
-27.2408 -0.7510 3.5078 -0.3050 -0.1101 -0.9294
3.7734 -5.7517 2.4879 0.1697 -0.9721 0.1904
-3.7734 5.7517 -2.4879 -0.1697 0.9721 -0.1904
-14.2141 0.2493 16.4931 -0.8727 -0.2486 0.3612
14.2141 -0.2493 -16.4931 0.8727 0.2486 -0.3612
