#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:31:58 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060071.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_7060071
loop_
_publ_author_name
'Balasooriya, Dinesh'
'Liu, Beibei'
'He, Hongshan'
'Sykes, Andew'
'May, P. Stanley'
_publ_section_title
;
 A conjugated porphyrin as a red-light sensitizer for near-infrared
 emission of ytterbium(iii) ion
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18756
_journal_page_last               18762
_journal_paper_doi               10.1039/D0NJ04910G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C52 H43 N6 O2 Yb, 0.65(C H2 Cl2), C0.82 H3.46 O0.82, C H3 O'
_chemical_formula_sum            'C54.47 H50.76 Cl1.3 N6 O3.82 Yb'
_chemical_formula_weight         1069.66
_chemical_name_common            YbDMP(acetate)(1,10-phen).0.65CH2Cl2.1.82CH3OH
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-10 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3239(9)
_cell_length_b                   16.5128(14)
_cell_length_c                   25.834(2)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.18
_cell_volume                     4820.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_min         1.580
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             2169
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.136
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+28.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7583
_reflns_number_total             8942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04910g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7060071.cif.'
_cod_original_cell_volume        4820.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54.47 H50.76 Cl1.30 N6 O3.82 Yb'
_cod_database_code               7060071
_shelx_shelxl_version_number     2014/7
_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_min   0.493
_shelx_estimated_absorpt_t_max   0.904
_exptl_absorpt_special_details   SADABS
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'
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
C1 C -0.5620(6) 0.2296(5) 0.0827(3) 0.0418(19) Uani 1 1 d . . . . .
H1A H -0.5816 0.1798 0.0650 0.063 Uiso 1 1 calc R U . . .
H1B H -0.6253 0.2447 0.1037 0.063 Uiso 1 1 calc R U . . .
H1C H -0.5507 0.2714 0.0576 0.063 Uiso 1 1 calc R U . . .
C2 C -0.4491(5) 0.2187(5) 0.1168(2) 0.0296(15) Uani 1 1 d . . . . .
C3 C -0.4021(5) 0.2819(4) 0.1463(2) 0.0283(14) Uani 1 1 d . . . . .
H3 H -0.4400 0.3319 0.1444 0.034 Uiso 1 1 calc R U . . .
C4 C -0.3885(5) 0.1455(4) 0.1181(3) 0.0293(15) Uani 1 1 d . . . . .
H4 H -0.4169 0.1030 0.0972 0.035 Uiso 1 1 calc R U . . .
C5 C -0.2848(5) 0.1344(4) 0.1505(2) 0.0274(14) Uani 1 1 d . . . . .
C6 C -0.2422(5) 0.1986(4) 0.1818(2) 0.0220(13) Uani 1 1 d . . . . .
C7 C -0.2994(5) 0.2735(4) 0.1790(2) 0.0226(13) Uani 1 1 d . . . . .
C8 C -0.2530(6) 0.3457(4) 0.2100(3) 0.0339(16) Uani 1 1 d . . . . .
H8A H -0.3040 0.3913 0.2029 0.051 Uiso 1 1 calc R U . . .
H8B H -0.2508 0.3332 0.2463 0.051 Uiso 1 1 calc R U . . .
H8C H -0.1746 0.3585 0.2004 0.051 Uiso 1 1 calc R U . . .
C9 C -0.2217(7) 0.0540(5) 0.1495(3) 0.0453(19) Uani 1 1 d . . . . .
H9A H -0.2645 0.0182 0.1258 0.068 Uiso 1 1 calc R U . . .
H9B H -0.1432 0.0620 0.1385 0.068 Uiso 1 1 calc R U . . .
H9C H -0.2174 0.0307 0.1836 0.068 Uiso 1 1 calc R U . . .
C10 C -0.1342(5) 0.1887(4) 0.2185(2) 0.0222(13) Uani 1 1 d . . . . .
C11 C -0.1523(5) 0.1769(3) 0.2712(2) 0.0203(12) Uani 1 1 d . . . . .
C12 C -0.2671(5) 0.1724(4) 0.2924(2) 0.0247(13) Uani 1 1 d . . . . .
H12 H -0.3400 0.1721 0.2737 0.030 Uiso 1 1 calc R U . . .
C13 C -0.2491(5) 0.1687(4) 0.3443(2) 0.0270(14) Uani 1 1 d . . . . .
H13 H -0.3070 0.1652 0.3681 0.032 Uiso 1 1 calc R U . . .
C14 C -0.1225(5) 0.1711(4) 0.3561(2) 0.0222(13) Uani 1 1 d . . . . .
C15 C -0.0693(5) 0.1767(4) 0.4061(2) 0.0254(13) Uani 1 1 d . . . . .
H15 H -0.1190 0.1700 0.4331 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0496(5) 0.1910(4) 0.4205(2) 0.0247(13) Uani 1 1 d . . . . .
C17 C 0.0988(6) 0.2026(5) 0.4729(2) 0.0335(16) Uani 1 1 d . . . . .
H17 H 0.0578 0.1999 0.5029 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2149(6) 0.2180(5) 0.4702(2) 0.0331(16) Uani 1 1 d . . . . .
H18 H 0.2692 0.2278 0.4980 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2394(5) 0.2166(4) 0.4157(2) 0.0243(13) Uani 1 1 d . . . . .
C20 C 0.3490(5) 0.2344(4) 0.3960(2) 0.0227(13) Uani 1 1 d . . . . .
C21 C 0.3684(5) 0.2411(4) 0.3432(2) 0.0214(13) Uani 1 1 d . . . . .
C22 C 0.4737(5) 0.2732(4) 0.3228(2) 0.0257(13) Uani 1 1 d . . . . .
H22 H 0.5431 0.2871 0.3419 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4542(5) 0.2797(4) 0.2707(2) 0.0251(13) Uani 1 1 d . . . . .
H23 H 0.5067 0.2996 0.2475 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3375(5) 0.2502(4) 0.2581(2) 0.0200(12) Uani 1 1 d . . . . .
C25 C 0.2830(5) 0.2486(4) 0.2084(2) 0.0221(13) Uani 1 1 d . . . . .
H25 H 0.3303 0.2624 0.1816 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1658(5) 0.2287(4) 0.1939(2) 0.0218(12) Uani 1 1 d . . . . .
C27 C 0.1100(5) 0.2448(4) 0.1434(2) 0.0276(14) Uani 1 1 d . . . . .
H27 H 0.1467 0.2629 0.1144 0.033 Uiso 1 1 calc R U . . .
C28 C -0.0067(6) 0.2284(4) 0.1464(2) 0.0274(14) Uani 1 1 d . . . . .
H28 H -0.0651 0.2333 0.1196 0.033 Uiso 1 1 calc R U . . .
C29 C -0.0242(5) 0.2023(4) 0.1985(2) 0.0224(13) Uani 1 1 d . . . . .
C30 C 0.2197(10) -0.0536(5) 0.4177(3) 0.060(3) Uani 1 1 d . . . . .
H30A H 0.3043 -0.0588 0.4200 0.090 Uiso 1 1 calc R U . . .
H30B H 0.1934 -0.0377 0.4508 0.090 Uiso 1 1 calc R U . . .
H30C H 0.1846 -0.1046 0.4077 0.090 Uiso 1 1 calc R U . . .
C31 C 0.110(2) 0.0938(12) 0.0286(6) 0.093(6) Uani 0.65 1 d . . P . .
H31A H 0.1156 0.1514 0.0354 0.111 Uiso 0.65 1 calc R U P . .
H31B H 0.0481 0.0723 0.0492 0.111 Uiso 0.65 1 calc R U P . .
C32 C -0.4074(12) -0.0288(8) 0.3252(5) 0.068(3) Uiso 0.82 1 d . . P . .
H32A H -0.4900 -0.0286 0.3315 0.103 Uiso 0.82 1 calc R U P . .
H32B H -0.3975 -0.0474 0.2905 0.103 Uiso 0.82 1 calc R U P . .
H32C H -0.3763 0.0251 0.3292 0.103 Uiso 0.82 1 calc R U P . .
C33 C -0.162(2) -0.0247(13) 0.4508(6) 0.224(14) Uani 1 1 d . . . . .
H33A H -0.1093 -0.0454 0.4783 0.336 Uiso 1 1 calc R U . . .
H33B H -0.2403 -0.0447 0.4547 0.336 Uiso 1 1 calc R U . . .
H33C H -0.1622 0.0334 0.4522 0.336 Uiso 1 1 calc R U . . .
C34 C 0.4549(5) 0.2527(4) 0.4324(2) 0.0269(14) Uani 1 1 d . . . . .
C35 C 0.5267(6) 0.1901(5) 0.4520(2) 0.0347(16) Uani 1 1 d . . . . .
C36 C 0.6327(6) 0.2096(5) 0.4800(3) 0.0396(19) Uani 1 1 d . . . . .
H36 H 0.6813 0.1678 0.4930 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6676(6) 0.2885(6) 0.4891(3) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.5930(6) 0.3496(5) 0.4720(3) 0.0371(17) Uani 1 1 d . . . . .
H38 H 0.6143 0.4031 0.4792 0.045 Uiso 1 1 calc R U . . .
C39 C 0.4844(6) 0.3334(5) 0.4438(2) 0.0307(15) Uani 1 1 d . . . . .
C41 C 0.4030(7) 0.4018(5) 0.4268(3) 0.0398(17) Uani 1 1 d . . . . .
H41A H 0.4377 0.4523 0.4380 0.060 Uiso 1 1 calc R U . . .
H41B H 0.3911 0.4016 0.3897 0.060 Uiso 1 1 calc R U . . .
H41C H 0.3283 0.3950 0.4419 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4928(8) 0.1021(5) 0.4443(4) 0.055(2) Uani 1 1 d . . . . .
H42A H 0.5533 0.0683 0.4606 0.083 Uiso 1 1 calc R U . . .
H42B H 0.4192 0.0920 0.4595 0.083 Uiso 1 1 calc R U . . .
H42C H 0.4845 0.0903 0.4079 0.083 Uiso 1 1 calc R U . . .
C43 C 0.7855(6) 0.3062(7) 0.5172(3) 0.061(3) Uani 1 1 d . . . . .
H43A H 0.8250 0.2562 0.5261 0.092 Uiso 1 1 calc R U . . .
H43B H 0.8332 0.3375 0.4952 0.092 Uiso 1 1 calc R U . . .
H43C H 0.7734 0.3362 0.5483 0.092 Uiso 1 1 calc R U . . .
C44 C 0.3693(6) 0.0674(4) 0.2396(3) 0.0374(17) Uani 1 1 d . . . . .
H44 H 0.4083 0.1021 0.2633 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4350(7) 0.0311(5) 0.2016(3) 0.047(2) Uani 1 1 d . . . . .
H45 H 0.5151 0.0423 0.2000 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3788(9) -0.0211(5) 0.1673(4) 0.056(2) Uani 1 1 d . . . . .
H46 H 0.4204 -0.0444 0.1412 0.068 Uiso 1 1 calc R U . . .
C47 C 0.2586(8) -0.0399(5) 0.1710(3) 0.046(2) Uani 1 1 d . . . . .
C48 C 0.1959(10) -0.1014(5) 0.1405(3) 0.058(3) Uani 1 1 d . . . . .
H48 H 0.2325 -0.1260 0.1134 0.070 Uiso 1 1 calc R U . . .
C49 C 0.0862(10) -0.1236(5) 0.1505(3) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.0506 -0.1638 0.1297 0.067 Uiso 1 1 calc R U . . .
C50 C 0.1996(6) 0.0002(4) 0.2103(2) 0.0306(15) Uani 1 1 d . . . . .
C51 C 0.0800(6) -0.0220(4) 0.2192(3) 0.0312(15) Uani 1 1 d . . . . .
C52 C -0.0764(6) -0.0130(4) 0.2721(3) 0.0379(17) Uani 1 1 d . . . . .
H52 H -0.1116 0.0118 0.2995 0.046 Uiso 1 1 calc R U . . .
C53 C -0.1351(7) -0.0782(4) 0.2472(3) 0.051(2) Uani 1 1 d D . . . .
H53 H -0.2019 -0.0975 0.2623 0.061 Uiso 1 1 calc R U . . .
C55 C 0.0166(9) -0.0895(5) 0.1919(3) 0.061(3) Uani 1 1 d D . . . .
C54 C -0.1060(5) -0.1149(4) 0.2048(2) 0.0263(14) Uiso 1 1 d D . . . .
H54 H -0.1539 -0.1512 0.1856 0.032 Uiso 1 1 calc R U . . .
C57 C 0.1834(8) 0.0092(4) 0.3780(3) 0.0375(17) Uani 1 1 d . . . . .
N1 N 0.2856(4) 0.2245(3) 0.30236(18) 0.0202(10) Uani 1 1 d . . . . .
N2 N 0.1370(4) 0.1985(3) 0.38624(18) 0.0191(10) Uani 1 1 d . . . . .
N3 N -0.0648(4) 0.1738(3) 0.31115(18) 0.0196(10) Uani 1 1 d . . . . .
N4 N 0.0843(4) 0.2003(3) 0.22700(18) 0.0189(10) Uani 1 1 d . . . . .
N5 N 0.2540(5) 0.0548(3) 0.2432(2) 0.0269(12) Uani 1 1 d . . . . .
N6 N 0.0271(5) 0.0152(3) 0.2584(2) 0.0279(12) Uani 1 1 d . . . . .
O1 O 0.2648(4) 0.0457(3) 0.35475(18) 0.0358(11) Uani 1 1 d . . . . .
O2 O 0.0771(4) 0.0268(3) 0.36792(18) 0.0355(11) Uani 1 1 d . . . . .
O3 O -0.3500(9) -0.0776(9) 0.3587(6) 0.125(5) Uani 0.82 1 d D . P . .
O4 O -0.1251(10) -0.0486(6) 0.4054(4) 0.128(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2304(5) 0.0525(4) 0.0465(2) 0.0993(16) Uani 0.65 1 d . . P . .
Cl2 Cl 0.0667(4) 0.0793(3) -0.03786(16) 0.0780(12) Uani 0.65 1 d . . P . .
Yb1 Yb 0.13078(2) 0.13018(2) 0.30577(2) 0.01892(10) Uani 1 1 d . . . . .
H99 H -0.282(5) -0.072(6) 0.379(3) 0.07(3) Uiso 1 1 d D . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C4 118.2(6) . . ?
C3 C2 C1 120.8(7) . . ?
C4 C2 C1 121.0(6) . . ?
C2 C3 C7 122.3(6) . . ?
C2 C3 H3 118.8 . . ?
C7 C3 H3 118.8 . . ?
C2 C4 C5 121.3(6) . . ?
C2 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 C9 122.0(6) . . ?
C4 C5 C9 118.8(6) . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 C10 119.0(5) . . ?
C5 C6 C10 121.1(6) . . ?
C6 C7 C3 119.0(6) . . ?
C6 C7 C8 121.8(5) . . ?
C3 C7 C8 119.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C10 C11 124.9(5) . . ?
C29 C10 C6 117.1(5) . . ?
C11 C10 C6 117.5(5) . . ?
N3 C11 C10 125.9(5) . . ?
N3 C11 C12 109.4(5) . . ?
C10 C11 C12 124.5(5) . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.1(5) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 125.7(5) . . ?
N3 C14 C13 110.1(5) . . ?
C15 C14 C13 124.1(5) . . ?
C16 C15 C14 127.6(6) . . ?
C16 C15 H15 116.2 . . ?
C14 C15 H15 116.2 . . ?
N2 C16 C15 124.5(5) . . ?
N2 C16 C17 110.0(5) . . ?
C15 C16 C17 125.5(6) . . ?
C18 C17 C16 107.3(6) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.1(6) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N2 C19 C20 125.3(5) . . ?
N2 C19 C18 109.4(5) . . ?
C20 C19 C18 125.2(6) . . ?
C21 C20 C19 124.6(5) . . ?
C21 C20 C34 115.1(5) . . ?
C19 C20 C34 120.2(5) . . ?
N1 C21 C20 125.6(5) . . ?
N1 C21 C22 109.3(5) . . ?
C20 C21 C22 124.9(6) . . ?
C23 C22 C21 107.9(5) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
C22 C23 C24 106.8(5) . . ?
C22 C23 H23 126.6 . . ?
C24 C23 H23 126.6 . . ?
N1 C24 C25 124.8(5) . . ?
N1 C24 C23 110.7(5) . . ?
C25 C24 C23 124.5(5) . . ?
C24 C25 C26 127.7(5) . . ?
C24 C25 H25 116.2 . . ?
C26 C25 H25 116.2 . . ?
N4 C26 C25 125.1(5) . . ?
N4 C26 C27 110.7(5) . . ?
C25 C26 C27 123.8(6) . . ?
C28 C27 C26 106.5(5) . . ?
C28 C27 H27 126.8 . . ?
C26 C27 H27 126.8 . . ?
C27 C28 C29 107.9(5) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
N4 C29 C10 125.2(5) . . ?
N4 C29 C28 109.4(5) . . ?
C10 C29 C28 125.1(5) . . ?
C57 C30 H30A 109.5 . . ?
C57 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C57 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl1 C31 Cl2 114.0(12) . . ?
Cl1 C31 H31A 108.8 . . ?
Cl2 C31 H31A 108.8 . . ?
Cl1 C31 H31B 108.7 . . ?
Cl2 C31 H31B 108.8 . . ?
H31A C31 H31B 107.6 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 H33A 111.3 . . ?
O4 C33 H33B 111.0 . . ?
H33A C33 H33B 107.7 . . ?
O4 C33 H33C 111.0 . . ?
H33A C33 H33C 107.8 . . ?
H33B C33 H33C 107.8 . . ?
C35 C34 C39 120.3(6) . . ?
C35 C34 C20 120.1(6) . . ?
C39 C34 C20 119.5(6) . . ?
C34 C35 C36 118.7(7) . . ?
C34 C35 C42 121.9(6) . . ?
C36 C35 C42 119.4(7) . . ?
C37 C36 C35 122.2(7) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 118.5(6) . . ?
C38 C37 C43 121.4(8) . . ?
C36 C37 C43 120.1(8) . . ?
C37 C38 C39 121.6(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 118.5(7) . . ?
C34 C39 C41 121.2(6) . . ?
C38 C39 C41 120.2(7) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C45 123.3(8) . . ?
N5 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C44 118.6(7) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C47 120.5(7) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C50 116.8(8) . . ?
C46 C47 C48 124.2(8) . . ?
C50 C47 C48 118.8(8) . . ?
C49 C48 C47 121.2(8) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C55 125.4(8) . . ?
C48 C49 H49 117.3 . . ?
C55 C49 H49 117.3 . . ?
N5 C50 C47 122.9(7) . . ?
N5 C50 C51 117.6(6) . . ?
C47 C50 C51 119.3(7) . . ?
N6 C51 C50 118.1(6) . . ?
N6 C51 C55 118.2(7) . . ?
C50 C51 C55 123.3(7) . . ?
N6 C52 C53 123.2(8) . . ?
N6 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
C54 C53 C52 127.1(8) . . ?
C54 C53 H53 116.5 . . ?
C52 C53 H53 116.5 . . ?
C51 C55 C49 111.5(8) . . ?
C51 C55 C54 122.0(7) . . ?
C49 C55 C54 126.4(7) . . ?
C53 C54 C55 109.8(6) . . ?
C53 C54 H54 125.1 . . ?
C55 C54 H54 125.1 . . ?
O2 C57 O1 120.4(6) . . ?
O2 C57 C30 121.4(8) . . ?
O1 C57 C30 118.2(8) . . ?
O2 C57 Yb1 62.0(4) . . ?
O1 C57 Yb1 58.5(3) . . ?
C30 C57 Yb1 176.2(7) . . ?
C24 N1 C21 105.3(5) . . ?
C24 N1 Yb1 126.2(4) . . ?
C21 N1 Yb1 124.7(4) . . ?
C16 N2 C19 106.2(5) . . ?
C16 N2 Yb1 122.8(4) . . ?
C19 N2 Yb1 124.5(4) . . ?
C14 N3 C11 106.0(5) . . ?
C14 N3 Yb1 123.0(4) . . ?
C11 N3 Yb1 127.0(4) . . ?
C26 N4 C29 105.4(5) . . ?
C26 N4 Yb1 125.3(4) . . ?
C29 N4 Yb1 127.3(4) . . ?
C44 N5 C50 117.8(6) . . ?
C44 N5 Yb1 123.5(5) . . ?
C50 N5 Yb1 118.6(4) . . ?
C52 N6 C51 118.6(6) . . ?
C52 N6 Yb1 121.9(5) . . ?
C51 N6 Yb1 119.4(4) . . ?
C57 O1 Yb1 94.1(4) . . ?
C57 O2 Yb1 91.2(4) . . ?
C32 O3 H99 133(7) . . ?
N3 Yb1 N1 120.59(16) . . ?
N3 Yb1 N2 77.05(16) . . ?
N1 Yb1 N2 74.72(16) . . ?
N3 Yb1 O1 136.55(17) . . ?
N1 Yb1 O1 87.52(17) . . ?
N2 Yb1 O1 80.17(16) . . ?
N3 Yb1 N4 75.04(16) . . ?
N1 Yb1 N4 76.65(16) . . ?
N2 Yb1 N4 120.95(17) . . ?
O1 Yb1 N4 147.78(16) . . ?
N3 Yb1 O2 84.25(17) . . ?
N1 Yb1 O2 134.76(16) . . ?
N2 Yb1 O2 75.55(16) . . ?
O1 Yb1 O2 54.25(17) . . ?
N4 Yb1 O2 148.55(16) . . ?
N3 Yb1 N6 81.19(17) . . ?
N1 Yb1 N6 144.08(17) . . ?
N2 Yb1 N6 140.98(17) . . ?
O1 Yb1 N6 94.49(17) . . ?
N4 Yb1 N6 83.12(16) . . ?
O2 Yb1 N6 70.34(17) . . ?
N3 Yb1 N5 138.76(17) . . ?
N1 Yb1 N5 81.88(17) . . ?
N2 Yb1 N5 144.17(17) . . ?
O1 Yb1 N5 71.96(16) . . ?
N4 Yb1 N5 78.07(16) . . ?
O2 Yb1 N5 104.26(16) . . ?
N6 Yb1 N5 64.93(18) . . ?
N3 Yb1 C57 110.2(2) . . ?
N1 Yb1 C57 112.0(2) . . ?
N2 Yb1 C57 76.06(18) . . ?
O1 Yb1 C57 27.5(2) . . ?
N4 Yb1 C57 162.92(18) . . ?
O2 Yb1 C57 26.8(2) . . ?
N6 Yb1 C57 81.7(2) . . ?
N5 Yb1 C57 88.37(19) . . ?
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
C1 C2 1.517(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.378(10) . ?
C2 C4 1.389(10) . ?
C3 C7 1.401(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(9) . ?
C5 C9 1.508(10) . ?
C6 C7 1.395(9) . ?
C6 C10 1.508(8) . ?
C7 C8 1.512(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C29 1.397(8) . ?
C10 C11 1.402(8) . ?
C11 N3 1.386(7) . ?
C11 C12 1.445(8) . ?
C12 C13 1.344(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.447(8) . ?
C13 H13 0.9300 . ?
C14 N3 1.369(7) . ?
C14 C15 1.394(9) . ?
C15 C16 1.394(9) . ?
C15 H15 0.9300 . ?
C16 N2 1.375(7) . ?
C16 C17 1.442(9) . ?
C17 C18 1.345(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.453(9) . ?
C18 H18 0.9300 . ?
C19 N2 1.379(8) . ?
C19 C20 1.403(8) . ?
C20 C21 1.401(8) . ?
C20 C34 1.506(8) . ?
C21 N1 1.393(7) . ?
C21 C22 1.436(8) . ?
C22 C23 1.354(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.426(8) . ?
C23 H23 0.9300 . ?
C24 N1 1.385(7) . ?
C24 C25 1.389(8) . ?
C25 C26 1.396(8) . ?
C25 H25 0.9300 . ?
C26 N4 1.380(7) . ?
C26 C27 1.436(8) . ?
C27 C28 1.357(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.437(8) . ?
C28 H28 0.9300 . ?
C29 N4 1.393(7) . ?
C30 C57 1.498(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 Cl1 1.57(2) . ?
C31 Cl2 1.770(16) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O3 1.323(17) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O4 1.329(16) . ?
C33 H33A 0.9746 . ?
C33 H33B 0.9743 . ?
C33 H33C 0.9742 . ?
C34 C35 1.391(10) . ?
C34 C39 1.400(10) . ?
C35 C36 1.399(10) . ?
C35 C42 1.513(12) . ?
C36 C37 1.377(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.372(11) . ?
C37 C43 1.506(10) . ?
C38 C39 1.414(9) . ?
C38 H38 0.9300 . ?
C39 C41 1.505(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N5 1.332(9) . ?
C44 C45 1.402(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.406(13) . ?
C46 H46 0.9300 . ?
C47 C50 1.415(10) . ?
C47 C48 1.445(13) . ?
C48 C49 1.336(14) . ?
C48 H48 0.9300 . ?
C49 C55 1.481(13) . ?
C49 H49 0.9300 . ?
C50 N5 1.360(9) . ?
C50 C51 1.435(10) . ?
C51 N6 1.356(9) . ?
C51 C55 1.480(10) . ?
C52 N6 1.330(9) . ?
C52 C53 1.400(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.310(10) . ?
C53 H53 0.9300 . ?
C55 C54 1.508(11) . ?
C54 H54 0.9300 . ?
C57 O2 1.250(9) . ?
C57 O1 1.281(9) . ?
C57 Yb1 2.771(7) . ?
N1 Yb1 2.350(5) . ?
N2 Yb1 2.362(5) . ?
N3 Yb1 2.341(5) . ?
N4 Yb1 2.371(5) . ?
N5 Yb1 2.529(5) . ?
N6 Yb1 2.508(5) . ?
O1 Yb1 2.368(4) . ?
O2 Yb1 2.447(5) . ?
O3 H99 0.91(2) . ?
