#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:33:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/63/7046352.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_7046352
loop_
_publ_author_name
'Zhang, Ruilian'
'Wang, Li'
'Xu, Cong'
'Yang, Huan'
'Chen, Wanmin'
'Gao, Guoshu'
'Liu, Weisheng'
_publ_section_title
;
 Anion-induced 3d-4f luminescent coordination clusters: structural
 characteristics and chemical fixation of CO₂ under mild
 conditions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7159
_journal_page_last               7165
_journal_paper_doi               10.1039/c8dt01292j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H38 N4 O30 Yb2 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H44 N6 O30 Yb2 Zn2'
_chemical_formula_weight         1565.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1pwpfp
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                111.997(5)
_cell_angle_beta                 100.721(7)
_cell_angle_gamma                101.715(7)
_cell_formula_units_Z            1
_cell_length_a                   10.5088(12)
_cell_length_b                   10.9921(6)
_cell_length_c                   13.2571(8)
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0470
_cell_measurement_theta_min      3.9190
_cell_volume                     1331.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   57.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -99.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -37.00   40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   27.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   38.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416   38.0000  120.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0205130000
_diffrn_orient_matrix_UB_12      -0.0038716000
_diffrn_orient_matrix_UB_13      0.0525177000
_diffrn_orient_matrix_UB_21      0.0071807000
_diffrn_orient_matrix_UB_22      -0.0659292000
_diffrn_orient_matrix_UB_23      -0.0290354000
_diffrn_orient_matrix_UB_31      0.0686396000
_diffrn_orient_matrix_UB_32      0.0309572000
_diffrn_orient_matrix_UB_33      0.0055912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9027
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.462
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5228
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0408
_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)+(0.0120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4232
_reflns_number_total             5228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01292j2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 7046347--7046353.cif.'
_cod_original_cell_volume        1331.15(19)
_cod_database_code               7046352
_shelx_shelxl_version_number     2018/1
_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 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H20A,H20B,H20C} of C20
 At 1.5 times of:
  {H8A,H8B,H8C} of C8, {H9A,H9B,H9C} of C9, {H17A,H17B,H17C} of C17, {H18A,
  H18B,H18C} of C18
2. Restrained distances
 H15-O15
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C12(H12), C13(H13), C5(H5), C4(H4)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C20(H20A,H20B,H20C)
;
_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
Yb1 Yb 0.52301(3) 0.27614(2) 0.28331(2) 0.02866(9) Uani 1 1 d . .
Zn1 Zn 0.47425(6) 0.58631(6) 0.43475(5) 0.02653(16) Uani 1 1 d . .
O13 O 0.3034(4) 0.2582(4) 0.1752(4) 0.0495(13) Uani 1 1 d . .
O15 O 0.4127(4) 0.3812(3) 0.4090(3) 0.0248(9) Uani 1 1 d D .
O5 O 0.5635(4) 0.4987(3) 0.3131(3) 0.0283(9) Uani 1 1 d . .
O1 O 0.6503(4) 0.3476(4) 0.4654(3) 0.0308(9) Uani 1 1 d . .
O12 O 0.3780(5) 0.0897(4) 0.0953(4) 0.0552(14) Uani 1 1 d . .
O6 O 0.5753(5) 0.7689(4) 0.4381(4) 0.0437(12) Uani 1 1 d . .
O10 O 0.3893(5) 0.0919(4) 0.3074(4) 0.0449(12) Uani 1 1 d . .
O3 O 0.7075(4) 0.4243(4) 0.6836(3) 0.0380(11) Uani 1 1 d . .
O14 O 0.1836(6) 0.0967(6) 0.0115(5) 0.098(2) Uani 1 1 d . .
O8 O 0.7189(5) 0.9174(4) 0.4051(4) 0.0572(14) Uani 1 1 d . .
O7 O 0.5715(4) 0.3228(4) 0.1224(3) 0.0367(10) Uani 1 1 d . .
O2 O 0.7455(4) 0.2939(4) 0.2818(3) 0.0385(11) Uani 1 1 d . .
O4 O 0.9518(5) 0.2704(5) 0.3044(4) 0.0585(14) Uani 1 1 d . .
O9 O 0.5666(5) 0.0607(4) 0.2591(4) 0.0532(13) Uani 1 1 d . .
O11 O 0.4234(6) -0.1061(4) 0.2659(5) 0.0751(18) Uani 1 1 d . .
N2 N 0.2855(6) 0.1460(6) 0.0913(5) 0.0520(16) Uani 1 1 d . .
N1 N 0.4583(6) 0.0118(6) 0.2754(5) 0.0497(16) Uani 1 1 d . .
C17 C 0.7147(9) 1.0261(7) 0.5069(6) 0.078(3) Uani 1 1 d . .
H17A H 0.626460 1.039221 0.495459 0.117 Uiso 1 1 calc GR .
H17B H 0.782139 1.109729 0.523632 0.117 Uiso 1 1 calc GR .
H17C H 0.732536 1.001431 0.569197 0.117 Uiso 1 1 calc GR .
C18 C 0.5964(7) 0.2248(7) 0.0249(6) 0.062(2) Uani 1 1 d . .
H18A H 0.688105 0.257844 0.024608 0.093 Uiso 1 1 calc GR .
H18B H 0.534855 0.213638 -0.043504 0.093 Uiso 1 1 calc GR .
H18C H 0.582643 0.137857 0.028922 0.093 Uiso 1 1 calc GR .
C1 C 0.7750(6) 0.3565(5) 0.5171(5) 0.0276(13) Uani 1 1 d . .
C15 C 0.6479(6) 0.6913(6) 0.2713(5) 0.0317(14) Uani 1 1 d . .
C16 C 0.6414(6) 0.7912(6) 0.3768(6) 0.0372(16) Uani 1 1 d . .
C2 C 0.8074(6) 0.3914(6) 0.6357(5) 0.0313(14) Uani 1 1 d . .
C11 C 0.6168(6) 0.4587(6) 0.1417(5) 0.0328(14) Uani 1 1 d . .
C10 C 0.6086(5) 0.5520(6) 0.2461(5) 0.0276(13) Uani 1 1 d . .
C14 C 0.6949(6) 0.7358(7) 0.1943(6) 0.0451(17) Uani 1 1 d . .
H14 H 0.720026 0.828888 0.211029 0.054 Uiso 1 1 calc R .
C6 C 0.8735(6) 0.3272(6) 0.4635(5) 0.0347(15) Uani 1 1 d . .
C3 C 0.9301(6) 0.3939(6) 0.6951(5) 0.0437(17) Uani 1 1 d . .
H3 H 0.948559 0.416227 0.772285 0.052 Uiso 1 1 calc R .
C9 C 0.7253(6) 0.4457(7) 0.7995(5) 0.0456(18) Uani 1 1 d . .
H9A H 0.800659 0.526037 0.847959 0.068 Uiso 1 1 calc GR .
H9B H 0.742674 0.367123 0.807980 0.068 Uiso 1 1 calc GR .
H9C H 0.644451 0.458329 0.820130 0.068 Uiso 1 1 calc GR .
C7 C 0.8491(7) 0.2963(6) 0.3438(6) 0.0374(15) Uani 1 1 d . .
C12 C 0.6636(7) 0.5037(7) 0.0679(6) 0.0506(19) Uani 1 1 d . .
H12 H 0.668511 0.440816 -0.000485 0.061 Uiso 1 1 calc R .
C13 C 0.7034(7) 0.6426(8) 0.0955(6) 0.056(2) Uani 1 1 d . .
H13 H 0.736554 0.672830 0.045967 0.067 Uiso 1 1 calc R .
C5 C 0.9993(6) 0.3328(7) 0.5265(6) 0.0503(19) Uani 1 1 d . .
H5 H 1.065920 0.315429 0.490464 0.060 Uiso 1 1 calc R .
C4 C 1.0265(7) 0.3631(8) 0.6395(6) 0.057(2) Uani 1 1 d . .
H4 H 1.109457 0.363076 0.678917 0.068 Uiso 1 1 calc R .
C8 C 0.9365(7) 0.2394(8) 0.1866(6) 0.070(2) Uani 1 1 d . .
H8A H 0.866330 0.153941 0.140061 0.106 Uiso 1 1 calc GR .
H8B H 1.020458 0.231938 0.170074 0.106 Uiso 1 1 calc GR .
H8C H 0.912353 0.311553 0.170964 0.106 Uiso 1 1 calc GR .
N3 N 1.0642(12) 0.6803(15) 0.0322(10) 0.154(5) Uani 1 1 d . U
C19 C 1.0669(14) 0.7831(17) 0.1001(13) 0.114(5) Uani 1 1 d . U
C20 C 1.0598(10) 0.9050(13) 0.1837(11) 0.139(5) Uani 1 1 d . U
H20A H 1.003656 0.882290 0.227406 0.166 Uiso 1 1 calc GR .
H20B H 1.021620 0.955850 0.147719 0.166 Uiso 1 1 calc GR .
H20C H 1.149395 0.959753 0.232960 0.166 Uiso 1 1 calc GR .
H15 H 0.319(2) 0.346(4) 0.396(4) 0.017(14) 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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O13 Yb1 Zn1 76.66(11) . .
O13 Yb1 O12 51.83(16) . .
O13 Yb1 O7 76.70(15) . .
O13 Yb1 O9 115.79(15) . .
O13 Yb1 N2 25.88(15) . .
O13 Yb1 N1 97.57(16) . .
O15 Yb1 Zn1 36.12(9) . .
O15 Yb1 O13 72.03(14) . .
O15 Yb1 O12 116.81(15) . .
O15 Yb1 O10 76.20(14) . .
O15 Yb1 O7 128.61(13) . .
O15 Yb1 O2 136.71(13) . .
O15 Yb1 O9 123.45(15) . .
O15 Yb1 N2 94.63(16) . .
O15 Yb1 N1 100.92(17) . .
O5 Yb1 Zn1 34.67(9) . .
O5 Yb1 O13 81.99(14) . .
O5 Yb1 O15 70.64(13) . .
O5 Yb1 O1 88.96(13) . .
O5 Yb1 O12 119.94(14) . .
O5 Yb1 O10 146.06(15) . .
O5 Yb1 O7 65.40(13) . .
O5 Yb1 O2 88.86(14) . .
O5 Yb1 O9 159.22(14) . .
O5 Yb1 N2 101.35(15) . .
O5 Yb1 N1 171.31(16) . .
O1 Yb1 Zn1 74.86(10) . .
O1 Yb1 O13 141.48(15) . .
O1 Yb1 O15 69.64(13) . .
O1 Yb1 O12 151.09(15) . .
O1 Yb1 O10 86.16(14) . .
O1 Yb1 O7 132.38(13) . .
O1 Yb1 O2 72.37(14) . .
O1 Yb1 O9 83.13(15) . .
O1 Yb1 N2 157.38(15) . .
O1 Yb1 N1 86.03(15) . .
O12 Yb1 Zn1 128.15(12) . .
O12 Yb1 N2 25.96(15) . .
O12 Yb1 N1 65.20(16) . .
O10 Yb1 Zn1 112.27(11) . .
O10 Yb1 O13 81.18(16) . .
O10 Yb1 O12 69.53(15) . .
O10 Yb1 O7 137.18(14) . .
O10 Yb1 O9 52.70(15) . .
O10 Yb1 N2 74.01(16) . .
O10 Yb1 N1 26.44(16) . .
O7 Yb1 Zn1 97.70(9) . .
O7 Yb1 O12 67.94(15) . .
O7 Yb1 N2 70.09(15) . .
O7 Yb1 N1 123.03(16) . .
O2 Yb1 Zn1 113.43(10) . .
O2 Yb1 O13 144.08(15) . .
O2 Yb1 O12 106.47(15) . .
O2 Yb1 O10 121.20(16) . .
O2 Yb1 O7 67.95(14) . .
O2 Yb1 O9 70.45(15) . .
O2 Yb1 N2 127.30(17) . .
O2 Yb1 N1 96.37(17) . .
O9 Yb1 Zn1 154.59(12) . .
O9 Yb1 O12 69.85(16) . .
O9 Yb1 O7 106.58(15) . .
O9 Yb1 N2 93.03(17) . .
O9 Yb1 N1 26.39(15) . .
N2 Yb1 Zn1 102.36(13) . .
N1 Yb1 Zn1 136.75(14) . .
N1 Yb1 N2 81.01(17) . .
Yb1 Zn1 Yb1 127.25(2) . 2_666
Zn1 Zn1 Yb1 63.83(2) 2_666 .
Zn1 Zn1 Yb1 63.42(2) 2_666 2_666
O15 Zn1 Yb1 96.70(11) 2_666 .
O15 Zn1 Yb1 39.78(11) 2_666 2_666
O15 Zn1 Yb1 95.49(10) . 2_666
O15 Zn1 Yb1 40.38(10) . .
O15 Zn1 Zn1 42.66(10) 2_666 2_666
O15 Zn1 Zn1 41.58(9) . 2_666
O15 Zn1 O15 84.25(14) 2_666 .
O15 Zn1 O1 78.62(15) 2_666 2_666
O15 Zn1 O6 96.46(16) 2_666 .
O15 Zn1 O3 153.71(16) 2_666 2_666
O15 Zn1 O3 96.36(15) . 2_666
O5 Zn1 Yb1 150.02(11) . 2_666
O5 Zn1 Yb1 39.02(10) . .
O5 Zn1 Zn1 95.95(11) . 2_666
O5 Zn1 O15 110.27(15) . 2_666
O5 Zn1 O15 79.21(14) . .
O5 Zn1 O1 169.23(14) . 2_666
O5 Zn1 O6 85.14(16) . .
O5 Zn1 O3 95.58(15) . 2_666
O1 Zn1 Yb1 136.25(10) 2_666 .
O1 Zn1 Yb1 39.44(10) 2_666 2_666
O1 Zn1 Zn1 86.60(11) 2_666 2_666
O1 Zn1 O15 96.10(15) 2_666 .
O1 Zn1 O3 75.17(15) 2_666 2_666
O6 Zn1 Yb1 123.52(13) . .
O6 Zn1 Yb1 95.49(12) . 2_666
O6 Zn1 Zn1 136.74(13) . 2_666
O6 Zn1 O15 163.52(17) . .
O6 Zn1 O1 100.19(16) . 2_666
O6 Zn1 O3 90.25(17) . 2_666
O3 Zn1 Yb1 100.67(11) 2_666 .
O3 Zn1 Yb1 114.38(11) 2_666 2_666
O3 Zn1 Zn1 132.34(11) 2_666 2_666
N2 O13 Yb1 97.8(4) . .
Yb1 O15 H15 121(3) . .
Zn1 O15 Yb1 103.50(15) . .
Zn1 O15 Yb1 105.44(16) 2_666 .
Zn1 O15 Zn1 95.75(14) 2_666 .
Zn1 O15 H15 114(3) . .
Zn1 O15 H15 114(3) 2_666 .
Zn1 O5 Yb1 106.32(15) . .
C10 O5 Yb1 125.6(3) . .
C10 O5 Zn1 126.5(3) . .
Zn1 O1 Yb1 105.18(15) 2_666 .
C1 O1 Yb1 136.8(4) . .
C1 O1 Zn1 118.1(3) . 2_666
N2 O12 Yb1 93.7(4) . .
C16 O6 Zn1 130.2(4) . .
N1 O10 Yb1 95.8(4) . .
C2 O3 Zn1 114.5(3) . 2_666
C2 O3 C9 117.9(5) . .
C9 O3 Zn1 127.2(4) . 2_666
C16 O8 C17 117.0(5) . .
C18 O7 Yb1 124.4(4) . .
C11 O7 Yb1 117.2(3) . .
C11 O7 C18 115.5(5) . .
C7 O2 Yb1 136.9(4) . .
C7 O4 C8 117.3(6) . .
N1 O9 Yb1 94.3(4) . .
O13 N2 Yb1 56.3(3) . .
O12 N2 Yb1 60.3(3) . .
O12 N2 O13 116.6(5) . .
O14 N2 Yb1 176.9(6) . .
O14 N2 O13 120.8(7) . .
O14 N2 O12 122.6(7) . .
O10 N1 Yb1 57.7(3) . .
O9 N1 Yb1 59.3(3) . .
O9 N1 O10 116.6(5) . .
O11 N1 Yb1 175.9(5) . .
O11 N1 O10 121.1(6) . .
O11 N1 O9 122.2(6) . .
O8 C17 H17A 109.5 . .
O8 C17 H17B 109.5 . .
O8 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O7 C18 H18A 109.5 . .
O7 C18 H18B 109.5 . .
O7 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C1 C2 117.4(5) . .
O1 C1 C6 124.9(5) . .
C6 C1 C2 117.6(5) . .
C10 C15 C16 120.1(5) . .
C10 C15 C14 120.3(6) . .
C14 C15 C16 119.6(6) . .
O6 C16 O8 120.7(6) . .
O6 C16 C15 126.6(5) . .
O8 C16 C15 112.7(6) . .
O3 C2 C1 114.3(5) . .
O3 C2 C3 123.9(6) . .
C3 C2 C1 121.8(6) . .
O7 C11 C10 113.6(5) . .
C12 C11 O7 125.1(6) . .
C12 C11 C10 121.3(6) . .
O5 C10 C15 125.3(5) . .
O5 C10 C11 117.0(5) . .
C15 C10 C11 117.7(5) . .
C15 C14 H14 120.0 . .
C13 C14 C15 120.0(6) . .
C13 C14 H14 120.0 . .
C1 C6 C7 120.4(6) . .
C1 C6 C5 119.6(6) . .
C5 C6 C7 120.0(6) . .
C2 C3 H3 120.2 . .
C2 C3 C4 119.6(6) . .
C4 C3 H3 120.2 . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 C7 O4 120.9(6) . .
O2 C7 C6 125.5(6) . .
O4 C7 C6 113.6(6) . .
C11 C12 H12 120.1 . .
C11 C12 C13 119.8(7) . .
C13 C12 H12 120.1 . .
C14 C13 C12 120.8(7) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C6 C5 H5 119.2 . .
C4 C5 C6 121.6(7) . .
C4 C5 H5 119.2 . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.8(7) . .
C5 C4 H4 120.1 . .
O4 C8 H8A 109.5 . .
O4 C8 H8B 109.5 . .
O4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C19 C20 175.5(17) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 Zn1 3.4470(7) .
Yb1 O13 2.406(4) .
Yb1 O15 2.297(4) .
Yb1 O5 2.261(3) .
Yb1 O1 2.277(4) .
Yb1 O12 2.495(4) .
Yb1 O10 2.382(4) .
Yb1 O7 2.488(4) .
Yb1 O2 2.311(4) .
Yb1 O9 2.418(4) .
Yb1 N2 2.866(6) .
Yb1 N1 2.803(6) .
Zn1 Zn1 3.0682(13) 2_666
Zn1 O15 2.047(4) 2_666
Zn1 O15 2.090(3) .
Zn1 O5 2.043(4) .
Zn1 O1 2.075(4) 2_666
Zn1 O6 2.052(4) .
Zn1 O3 2.187(4) 2_666
O13 N2 1.263(6) .
O15 H15 0.935(19) .
O5 C10 1.337(6) .
O1 C1 1.326(6) .
O12 N2 1.257(7) .
O6 C16 1.222(7) .
O10 N1 1.255(7) .
O3 C2 1.366(7) .
O3 C9 1.433(7) .
O14 N2 1.213(6) .
O8 C17 1.445(8) .
O8 C16 1.329(6) .
O7 C18 1.448(7) .
O7 C11 1.380(6) .
O2 C7 1.225(7) .
O4 C7 1.320(7) .
O4 C8 1.438(8) .
O9 N1 1.250(7) .
O11 N1 1.224(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C1 C2 1.426(8) .
C1 C6 1.385(8) .
C15 C16 1.444(8) .
C15 C10 1.392(7) .
C15 C14 1.410(8) .
C2 C3 1.369(8) .
C11 C10 1.412(8) .
C11 C12 1.373(8) .
C14 H14 0.9300 .
C14 C13 1.359(9) .
C6 C7 1.452(9) .
C6 C5 1.403(8) .
C3 H3 0.9300 .
C3 C4 1.383(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C12 H12 0.9300 .
C12 C13 1.380(9) .
C13 H13 0.9300 .
C5 H5 0.9300 .
C5 C4 1.365(9) .
C4 H4 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N3 C19 1.141(15) .
C19 C20 1.410(15) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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
Yb1 O13 N2 O12 1.0(6) .
Yb1 O13 N2 O14 -178.9(6) .
Yb1 O5 C10 C15 -172.3(4) .
Yb1 O5 C10 C11 7.7(7) .
Yb1 O1 C1 C2 -171.5(4) .
Yb1 O1 C1 C6 4.8(8) .
Yb1 O12 N2 O13 -0.9(6) .
Yb1 O12 N2 O14 178.9(6) .
Yb1 O10 N1 O9 7.8(6) .
Yb1 O10 N1 O11 -175.4(6) .
Yb1 O7 C11 C10 -9.4(6) .
Yb1 O7 C11 C12 171.8(5) .
Yb1 O2 C7 O4 161.4(4) .
Yb1 O2 C7 C6 -19.0(10) .
Yb1 O9 N1 O10 -7.7(6) .
Yb1 O9 N1 O11 175.6(6) .
Zn1 O5 C10 C15 24.3(7) .
Zn1 O5 C10 C11 -155.7(4) .
Zn1 O1 C1 C2 9.2(6) 2_666
Zn1 O1 C1 C6 -174.5(4) 2_666
Zn1 O6 C16 O8 -168.0(4) .
Zn1 O6 C16 C15 11.1(10) .
Zn1 O3 C2 C1 0.1(6) 2_666
Zn1 O3 C2 C3 178.8(5) 2_666
O1 C1 C2 O3 -5.9(7) .
O1 C1 C2 C3 175.5(5) .
O1 C1 C6 C7 6.2(9) .
O1 C1 C6 C5 -176.3(5) .
O3 C2 C3 C4 -177.9(6) .
O7 C11 C10 O5 2.1(7) .
O7 C11 C10 C15 -177.9(5) .
O7 C11 C12 C13 178.5(6) .
C17 O8 C16 O6 -3.5(9) .
C17 O8 C16 C15 177.3(6) .
C18 O7 C11 C10 -171.2(5) .
C18 O7 C11 C12 10.1(9) .
C1 C2 C3 C4 0.6(10) .
C1 C6 C7 O2 0.4(10) .
C1 C6 C7 O4 -180.0(5) .
C1 C6 C5 C4 1.7(10) .
C15 C14 C13 C12 1.5(11) .
C16 C15 C10 O5 -0.1(9) .
C16 C15 C10 C11 179.9(5) .
C16 C15 C14 C13 178.9(6) .
C2 C1 C6 C7 -177.5(5) .
C2 C1 C6 C5 0.0(8) .
C2 C3 C4 C5 1.1(11) .
C11 C12 C13 C14 -1.1(11) .
C10 C15 C16 O6 -18.8(10) .
C10 C15 C16 O8 160.4(5) .
C10 C15 C14 C13 -0.8(10) .
C10 C11 C12 C13 -0.1(10) .
C14 C15 C16 O6 161.5(6) .
C14 C15 C16 O8 -19.3(8) .
C14 C15 C10 O5 179.6(5) .
C14 C15 C10 C11 -0.4(8) .
C6 C1 C2 O3 177.5(5) .
C6 C1 C2 C3 -1.1(9) .
C6 C5 C4 C3 -2.3(11) .
C9 O3 C2 C1 173.2(5) .
C9 O3 C2 C3 -8.2(9) .
C7 C6 C5 C4 179.2(7) .
C12 C11 C10 O5 -179.1(6) .
C12 C11 C10 C15 0.9(9) .
C5 C6 C7 O2 -177.1(6) .
C5 C6 C7 O4 2.5(9) .
C8 O4 C7 O2 -0.1(9) .
C8 O4 C7 C6 -179.7(6) .
