#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:40:35 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/70/7237052.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_7237052
loop_
_publ_author_name
'Fu, Guorui'
'Guan, Jiaqing'
'Li, Baoning'
'Liu, Lin'
'He, Yani'
'Yu, Chao'
'Zhang, Zhao'
'Lü, Xingqiang'
_publ_section_title
;
 An efficient and weak efficiency-roll-off near-infrared (NIR) polymer
 light-emitting diode (PLED) based on a PVK-supported
 Zn2+--Yb3+-containing metallopolymer
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4114
_journal_paper_doi               10.1039/C7TC05400A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C66 H58 F9 N9 O8 Yb Zn'
_chemical_formula_weight         1514.62
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-29 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4453(16)
_cell_length_b                   13.4882(9)
_cell_length_c                   41.770(3)
_cell_measurement_temperature    296(2)
_cell_volume                     12903.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            36130
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    1.901
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6096
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         13735
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+16.9307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                8969
_reflns_number_total             13735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc05400a2.cif
_cod_data_source_block           y
_cod_original_cell_volume        12903.4(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7237052
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C22' C 0.3191(7) 0.0908(12) 0.0530(4) 0.094(6) Uiso 0.57(2) 1 d P A 2
C22 C 0.2789(10) 0.1645(18) 0.0413(6) 0.110(10) Uiso 0.43(2) 1 d P A 1
C1 C 0.2008(3) 0.2865(5) 0.12687(17) 0.0678(17) Uani 1 1 d . . .
C2 C 0.1760(3) 0.3718(5) 0.1101(2) 0.082(2) Uani 1 1 d . . .
H2A H 0.1406 0.3665 0.0951 0.098 Uiso 1 1 calc R . .
C3 C 0.2030(4) 0.4637(6) 0.1155(3) 0.101(3) Uani 1 1 d . . .
H3A H 0.1861 0.5183 0.1035 0.121 Uiso 1 1 calc R . .
C4 C 0.2542(4) 0.4749(7) 0.1383(3) 0.113(3) Uani 1 1 d . . .
H4A H 0.2720 0.5367 0.1424 0.135 Uiso 1 1 calc R . .
C5 C 0.2781(4) 0.3928(7) 0.1547(2) 0.101(3) Uani 1 1 d . . .
H5A H 0.3122 0.4005 0.1706 0.122 Uiso 1 1 calc R . .
C6 C 0.2546(3) 0.2972(6) 0.1491(2) 0.083(2) Uani 1 1 d . . .
C7 C 0.2885(4) 0.2180(7) 0.1663(2) 0.092(2) Uani 1 1 d . . .
H7A H 0.3184 0.2353 0.1839 0.110 Uiso 1 1 calc R . .
C8 C 0.3207(4) 0.0472(9) 0.1767(3) 0.129(4) Uani 1 1 d . . .
H8A H 0.3415 0.0226 0.1603 0.155 Uiso 1 1 calc R . .
C9 C 0.3697(4) 0.0842(8) 0.2059(2) 0.118(3) Uani 1 1 d . . .
H9A H 0.3946 0.1324 0.1984 0.141 Uiso 1 1 calc R . .
H9B H 0.3528 0.1143 0.2228 0.141 Uiso 1 1 calc R . .
C10 C 0.4051(5) -0.0117(11) 0.2192(3) 0.167(6) Uani 1 1 d . . .
H10A H 0.4263 -0.0342 0.2029 0.200 Uiso 1 1 calc R . .
H10B H 0.4337 0.0053 0.2388 0.200 Uiso 1 1 calc R . .
C11 C 0.3714(6) -0.0880(12) 0.2263(3) 0.184(6) Uani 1 1 d . . .
H11A H 0.3516 -0.0668 0.2432 0.221 Uiso 1 1 calc R . .
H11B H 0.3965 -0.1433 0.2348 0.221 Uiso 1 1 calc R . .
C12 C 0.3250(5) -0.1238(8) 0.1961(3) 0.130(4) Uani 1 1 d . . .
H12A H 0.3439 -0.1494 0.1792 0.156 Uiso 1 1 calc R . .
H12B H 0.3010 -0.1758 0.2023 0.156 Uiso 1 1 calc R . .
C13 C 0.2876(4) -0.0327(8) 0.1834(2) 0.115(3) Uani 1 1 d . . .
H13A H 0.2690 -0.0116 0.2012 0.138 Uiso 1 1 calc R . .
C14 C 0.2131(4) -0.1354(6) 0.1498(2) 0.098(3) Uani 1 1 d . . .
H14A H 0.2282 -0.1868 0.1639 0.118 Uiso 1 1 calc R . .
C15 C 0.1623(4) -0.1587(5) 0.12526(18) 0.080(2) Uani 1 1 d . . .
C16 C 0.1495(5) -0.2588(6) 0.1195(2) 0.111(3) Uani 1 1 d . . .
H16A H 0.1728 -0.3058 0.1324 0.133 Uiso 1 1 calc R . .
C17 C 0.1038(5) -0.2905(6) 0.0955(2) 0.112(3) Uani 1 1 d . . .
H17A H 0.0965 -0.3579 0.0920 0.134 Uiso 1 1 calc R . .
C18 C 0.0699(4) -0.2223(6) 0.0772(2) 0.106(3) Uani 1 1 d . . .
H18A H 0.0394 -0.2428 0.0603 0.127 Uiso 1 1 calc R . .
C19 C 0.0795(4) -0.1226(5) 0.0829(2) 0.089(2) Uani 1 1 d . . .
H19A H 0.0544 -0.0771 0.0704 0.106 Uiso 1 1 calc R . .
C20 C 0.1252(3) -0.0885(5) 0.10653(17) 0.0653(17) Uani 1 1 d . . .
C21 C 0.2881(7) 0.1088(12) 0.0788(3) 0.209(8) Uani 1 1 d U . .
H21A H 0.3226 0.1114 0.0946 0.251 Uiso 1 1 calc R A 1
C23 C 0.2700(6) 0.0786(9) 0.0207(3) 0.152(5) Uani 1 1 d U . .
C24 C 0.2290(4) 0.0207(7) 0.0260(2) 0.106(3) Uani 1 1 d U A .
H24A H 0.2084 -0.0183 0.0091 0.127 Uiso 1 1 calc R . .
C25 C 0.2155(4) 0.0166(7) 0.0565(2) 0.096(3) Uani 1 1 d U . .
H25A H 0.1842 -0.0232 0.0588 0.116 Uiso 1 1 calc R A .
C26 C 0.2889(8) 0.0815(12) -0.0116(3) 0.219(8) Uani 1 1 d DU A .
H26A H 0.3220 0.0475 -0.0144 0.262 Uiso 1 1 calc R . .
C27 C 0.2584(12) 0.1317(19) -0.0349(5) 0.356(15) Uani 1 1 d DU . .
H27A H 0.2254 0.1653 -0.0318 0.534 Uiso 1 1 calc R A .
H27B H 0.2691 0.1347 -0.0551 0.534 Uiso 1 1 calc R . .
C28 C 0.0896(4) 0.4545(6) 0.1731(2) 0.082(2) Uani 1 1 d . . .
C29 C 0.0576(3) 0.3682(4) 0.15265(15) 0.0592(15) Uani 1 1 d . . .
C30 C -0.0010(3) 0.3732(4) 0.13882(17) 0.0678(18) Uani 1 1 d . . .
C31 C -0.0439(3) 0.4515(5) 0.1327(2) 0.078(2) Uani 1 1 d . . .
C32 C -0.0325(3) 0.2871(5) 0.12588(16) 0.0627(16) Uani 1 1 d . . .
C33 C -0.1381(3) 0.2600(5) 0.0978(2) 0.078(2) Uani 1 1 d . . .
C34 C -0.1355(3) 0.1583(6) 0.0961(2) 0.091(2) Uani 1 1 d . . .
H34A H -0.1021 0.1242 0.1063 0.110 Uiso 1 1 calc R . .
C35 C -0.1837(4) 0.1075(6) 0.0787(3) 0.109(3) Uani 1 1 d . . .
H35A H -0.1829 0.0387 0.0775 0.131 Uiso 1 1 calc R . .
C36 C -0.2325(4) 0.1581(7) 0.0633(3) 0.131(4) Uani 1 1 d . . .
H36A H -0.2640 0.1241 0.0508 0.157 Uiso 1 1 calc R . .
C37 C -0.2348(5) 0.2584(8) 0.0665(4) 0.181(7) Uani 1 1 d . . .
H37A H -0.2688 0.2926 0.0574 0.218 Uiso 1 1 calc R . .
C38 C -0.1868(4) 0.3089(7) 0.0831(3) 0.148(5) Uani 1 1 d . . .
H38A H -0.1878 0.3777 0.0842 0.177 Uiso 1 1 calc R . .
C39 C -0.0375(4) 0.5624(5) 0.1374(2) 0.103(3) Uani 1 1 d . . .
H39A H -0.0751 0.5933 0.1310 0.154 Uiso 1 1 calc R . .
H39B H -0.0120 0.5877 0.1242 0.154 Uiso 1 1 calc R . .
H39C H -0.0214 0.5768 0.1600 0.154 Uiso 1 1 calc R . .
C40 C 0.0106(5) 0.4083(7) 0.0492(2) 0.102(3) Uani 1 1 d . . .
C41 C 0.0130(3) 0.2989(5) 0.06005(17) 0.0727(19) Uani 1 1 d . . .
C42 C -0.0285(3) 0.2306(5) 0.04438(16) 0.0735(19) Uani 1 1 d . . .
C43 C -0.0782(4) 0.2339(7) 0.0176(2) 0.096(3) Uani 1 1 d . . .
C44 C -0.0183(3) 0.1284(5) 0.05239(17) 0.0688(18) Uani 1 1 d . . .
C45 C -0.0702(3) -0.0240(7) 0.0268(2) 0.094(3) Uani 1 1 d . . .
C46 C -0.0707(4) -0.0807(8) 0.0543(3) 0.111(3) Uani 1 1 d . . .
H46A H -0.0638 -0.0513 0.0749 0.134 Uiso 1 1 calc R . .
C47 C -0.0813(5) -0.1808(9) 0.0511(3) 0.144(5) Uani 1 1 d . . .
H47A H -0.0831 -0.2197 0.0692 0.173 Uiso 1 1 calc R . .
C48 C -0.0892(6) -0.2227(10) 0.0199(4) 0.157(6) Uani 1 1 d . . .
H48A H -0.0946 -0.2908 0.0173 0.188 Uiso 1 1 calc R . .
C49 C -0.0892(5) -0.1649(10) -0.0069(4) 0.140(5) Uani 1 1 d . . .
H49A H -0.0966 -0.1937 -0.0276 0.168 Uiso 1 1 calc R . .
C50 C -0.0783(4) -0.0643(7) -0.0038(2) 0.107(3) Uani 1 1 d . . .
H50A H -0.0765 -0.0255 -0.0220 0.128 Uiso 1 1 calc R . .
C51 C -0.1124(5) 0.3194(8) -0.0006(3) 0.147(4) Uani 1 1 d . . .
H51A H -0.1435 0.2941 -0.0174 0.221 Uiso 1 1 calc R . .
H51B H -0.0870 0.3596 -0.0104 0.221 Uiso 1 1 calc R . .
H51C H -0.1284 0.3588 0.0145 0.221 Uiso 1 1 calc R . .
C52 C -0.0105(7) -0.1334(8) 0.1587(3) 0.132(4) Uani 1 1 d . . .
C53 C 0.0349(4) -0.0515(5) 0.1617(2) 0.086(2) Uani 1 1 d . . .
C54 C 0.0779(4) -0.0421(6) 0.1891(2) 0.082(2) Uani 1 1 d . . .
C55 C 0.0957(5) -0.0951(8) 0.2195(3) 0.119(4) Uani 1 1 d . . .
C56 C 0.1164(3) 0.0403(5) 0.19242(18) 0.075(2) Uani 1 1 d . . .
C57 C 0.1964(4) 0.0992(7) 0.23860(19) 0.090(2) Uani 1 1 d . . .
C58 C 0.2032(4) 0.1907(7) 0.2269(2) 0.097(3) Uani 1 1 d . . .
H58A H 0.1783 0.2123 0.2078 0.116 Uiso 1 1 calc R . .
C59 C 0.2470(5) 0.2528(8) 0.2432(2) 0.113(3) Uani 1 1 d . . .
H59A H 0.2520 0.3157 0.2350 0.136 Uiso 1 1 calc R . .
C60 C 0.2829(5) 0.2197(10) 0.2718(2) 0.127(4) Uani 1 1 d . . .
H60A H 0.3124 0.2610 0.2828 0.152 Uiso 1 1 calc R . .
C61 C 0.2765(6) 0.1306(10) 0.2839(3) 0.137(5) Uani 1 1 d . . .
H61A H 0.3016 0.1108 0.3032 0.164 Uiso 1 1 calc R . .
C62 C 0.2334(5) 0.0666(8) 0.2683(2) 0.114(3) Uani 1 1 d . . .
H62A H 0.2287 0.0044 0.2769 0.136 Uiso 1 1 calc R . .
C63 C 0.0705(5) -0.1907(10) 0.2305(4) 0.214(8) Uani 1 1 d . . .
H63A H 0.0921 -0.2090 0.2519 0.322 Uiso 1 1 calc R . .
H63B H 0.0732 -0.2428 0.2152 0.322 Uiso 1 1 calc R . .
H63C H 0.0303 -0.1804 0.2312 0.322 Uiso 1 1 calc R . .
C66 C 0.0258(8) 0.1556(14) 0.2533(8) 0.281(14) Uani 1 1 d . . .
N1 N 0.2817(3) 0.1272(5) 0.15981(16) 0.0894(19) Uani 1 1 d . A .
N2 N 0.2403(3) -0.0530(5) 0.15482(16) 0.0923(19) Uani 1 1 d . A .
N3 N 0.2430(3) 0.0638(4) 0.08247(14) 0.0727(15) Uani 1 1 d . A .
N4 N -0.0895(3) 0.3167(4) 0.11521(15) 0.0745(16) Uani 1 1 d . . .
N5 N -0.0957(3) 0.4180(4) 0.11843(17) 0.0841(18) Uani 1 1 d . . .
N6 N -0.0604(3) 0.0801(5) 0.03067(16) 0.0861(18) Uani 1 1 d . . .
N7 N -0.0979(3) 0.1445(6) 0.00958(18) 0.106(2) Uani 1 1 d . . .
N8 N 0.1518(3) 0.0317(5) 0.22271(16) 0.0885(19) Uani 1 1 d . . .
N9 N 0.1385(4) -0.0505(7) 0.2392(2) 0.126(3) Uani 1 1 d . . .
O1 O 0.17147(18) 0.1991(3) 0.12081(10) 0.0633(11) Uani 1 1 d . A .
O2 O 0.13321(19) 0.0105(3) 0.11105(11) 0.0663(11) Uani 1 1 d . A .
O3 O 0.08871(19) 0.2917(3) 0.15216(10) 0.0641(11) Uani 1 1 d . . .
O4 O -0.01375(18) 0.1984(3) 0.12467(11) 0.0649(11) Uani 1 1 d . . .
O5 O 0.0553(2) 0.2789(3) 0.08255(10) 0.0688(11) Uani 1 1 d . . .
O6 O 0.0202(2) 0.0857(3) 0.07284(11) 0.0692(12) Uani 1 1 d . . .
O7 O 0.0252(2) 0.0059(3) 0.13684(12) 0.0785(13) Uani 1 1 d . . .
O8 O 0.1205(2) 0.1076(3) 0.17245(11) 0.0775(13) Uani 1 1 d . . .
F1 F 0.0964(2) 0.5304(3) 0.15396(12) 0.1027(14) Uani 1 1 d . . .
F2 F 0.1422(2) 0.4276(3) 0.18898(12) 0.1103(16) Uani 1 1 d . . .
F3 F 0.0606(2) 0.4876(4) 0.19472(12) 0.1176(17) Uani 1 1 d . . .
F4 F 0.0172(4) 0.4157(4) 0.01890(16) 0.166(3) Uani 1 1 d . . .
F5 F 0.0507(3) 0.4622(4) 0.06778(18) 0.163(3) Uani 1 1 d . . .
F6 F -0.0390(3) 0.4516(4) 0.04998(15) 0.147(2) Uani 1 1 d . . .
F7 F 0.0122(5) -0.2206(5) 0.1578(2) 0.224(5) Uani 1 1 d . . .
F8 F -0.0515(5) -0.1279(7) 0.1318(2) 0.234(6) Uani 1 1 d . . .
F9 F -0.0410(3) -0.1351(5) 0.18147(17) 0.156(3) Uani 1 1 d . . .
Zn1 Zn 0.21406(3) 0.06893(5) 0.125454(18) 0.0645(2) Uani 1 1 d . . .
Yb1 Yb 0.075481(12) 0.145121(19) 0.120418(6) 0.05649(11) Uani 1 1 d . A .
C64 C 0.0883(11) 0.1287(16) 0.3066(6) 0.260(10) Uiso 1 1 d . . .
C65 C 0.0365(11) 0.1588(17) 0.2924(6) 0.249(10) Uiso 1 1 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'
F F 0.0171 0.0103 '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
C21 C22' C23 105.2(11) . .
C23 C22 C21 99.7(15) . .
O1 C1 C6 123.9(6) . .
O1 C1 C2 118.6(7) . .
C6 C1 C2 117.5(7) . .
C3 C2 C1 121.7(8) . .
C2 C3 C4 120.8(8) . .
C5 C4 C3 117.7(8) . .
C4 C5 C6 124.1(9) . .
C1 C6 C5 118.0(8) . .
C1 C6 C7 125.5(7) . .
C5 C6 C7 116.5(8) . .
N1 C7 C6 126.0(8) . .
C13 C8 N1 110.2(8) . .
C13 C8 C9 115.8(9) . .
N1 C8 C9 114.2(9) . .
C10 C9 C8 104.9(9) . .
C11 C10 C9 114.1(11) . .
C10 C11 C12 113.2(12) . .
C13 C12 C11 106.2(9) . .
C8 C13 N2 109.6(8) . .
C8 C13 C12 112.9(9) . .
N2 C13 C12 114.0(9) . .
N2 C14 C15 128.2(7) . .
C16 C15 C20 118.2(8) . .
C16 C15 C14 116.9(7) . .
C20 C15 C14 124.9(6) . .
C17 C16 C15 122.4(8) . .
C18 C17 C16 118.6(8) . .
C17 C18 C19 120.9(9) . .
C20 C19 C18 121.7(8) . .
O2 C20 C19 119.6(6) . .
O2 C20 C15 122.4(7) . .
C19 C20 C15 118.0(6) . .
N3 C21 C22' 125.5(10) . .
N3 C21 C22 112.3(13) . .
C22' C21 C22 51.4(10) . .
C24 C23 C22 113.8(12) . .
C24 C23 C22' 110.5(10) . .
C22 C23 C22' 54.5(11) . .
C24 C23 C26 122.6(10) . .
C22 C23 C26 119.0(13) . .
C22' C23 C26 117.3(12) . .
C23 C24 C25 120.5(8) . .
N3 C25 C24 125.4(8) . .
C27 C26 C23 118.3(19) . .
F3 C28 F2 108.3(7) . .
F3 C28 F1 107.4(7) . .
F2 C28 F1 107.1(7) . .
F3 C28 C29 112.0(7) . .
F2 C28 C29 111.2(6) . .
F1 C28 C29 110.8(6) . .
O3 C29 C30 124.2(6) . .
O3 C29 C28 114.3(6) . .
C30 C29 C28 121.3(6) . .
C29 C30 C32 120.8(6) . .
C29 C30 C31 135.0(6) . .
C32 C30 C31 104.2(6) . .
N5 C31 C30 111.7(6) . .
N5 C31 C39 117.1(6) . .
C30 C31 C39 131.0(7) . .
O4 C32 N4 125.2(6) . .
O4 C32 C30 128.7(6) . .
N4 C32 C30 106.1(5) . .
C38 C33 C34 120.4(8) . .
C38 C33 N4 118.3(7) . .
C34 C33 N4 121.3(7) . .
C33 C34 C35 118.7(8) . .
C36 C35 C34 120.3(8) . .
C37 C36 C35 119.8(9) . .
C36 C37 C38 119.9(10) . .
C33 C38 C37 120.7(9) . .
F4 C40 F5 108.2(10) . .
F4 C40 F6 106.1(8) . .
F5 C40 F6 105.5(9) . .
F4 C40 C41 110.6(7) . .
F5 C40 C41 112.5(7) . .
F6 C40 C41 113.5(9) . .
O5 C41 C42 125.1(6) . .
O5 C41 C40 113.8(7) . .
C42 C41 C40 121.0(7) . .
C41 C42 C44 117.5(6) . .
C41 C42 C43 135.6(7) . .
C44 C42 C43 106.3(7) . .
N7 C43 C42 110.8(7) . .
N7 C43 C51 117.0(8) . .
C42 C43 C51 132.1(9) . .
O6 C44 N6 123.7(7) . .
O6 C44 C42 132.0(6) . .
N6 C44 C42 104.2(7) . .
O6 C44 Yb1 33.3(3) . .
N6 C44 Yb1 152.8(6) . .
C42 C44 Yb1 100.8(4) . .
C50 C45 C46 122.3(9) . .
C50 C45 N6 119.1(9) . .
C46 C45 N6 118.6(8) . .
C47 C46 C45 119.6(9) . .
C46 C47 C48 118.3(12) . .
C49 C48 C47 120.7(12) . .
C48 C49 C50 121.3(11) . .
C45 C50 C49 117.6(11) . .
F7 C52 F8 104.8(11) . .
F7 C52 F9 107.2(9) . .
F8 C52 F9 102.0(12) . .
F7 C52 C53 112.2(12) . .
F8 C52 C53 113.6(9) . .
F9 C52 C53 115.9(9) . .
O7 C53 C54 126.9(7) . .
O7 C53 C52 112.0(9) . .
C54 C53 C52 121.1(9) . .
C53 C54 C56 119.8(7) . .
C53 C54 C55 136.0(9) . .
C56 C54 C55 104.2(9) . .
N9 C55 C54 111.4(9) . .
N9 C55 C63 119.9(10) . .
C54 C55 C63 128.7(12) . .
O8 C56 N8 124.2(7) . .
O8 C56 C54 129.9(8) . .
N8 C56 C54 105.9(7) . .
C58 C57 C62 120.1(10) . .
C58 C57 N8 122.9(7) . .
C62 C57 N8 117.0(9) . .
C57 C58 C59 120.6(9) . .
C58 C59 C60 118.7(10) . .
C61 C60 C59 121.8(12) . .
C60 C61 C62 121.2(10) . .
C61 C62 C57 117.7(10) . .
C66 C66 C65 100(3) 2 .
C66 C66 C65 47(3) 2 2
C65 C66 C65 146.9(12) . 2
C7 N1 C8 124.6(8) . .
C7 N1 Zn1 124.5(6) . .
C8 N1 Zn1 110.9(6) . .
C14 N2 C13 123.9(7) . .
C14 N2 Zn1 121.4(6) . .
C13 N2 Zn1 114.3(6) . .
C25 N3 C21 114.4(7) . .
C25 N3 Zn1 123.2(5) . .
C21 N3 Zn1 122.3(6) . .
C32 N4 N5 111.7(5) . .
C32 N4 C33 128.5(6) . .
N5 N4 C33 119.1(6) . .
C31 N5 N4 106.2(6) . .
C44 N6 N7 113.0(7) . .
C44 N6 C45 128.7(7) . .
N7 N6 C45 118.3(7) . .
C43 N7 N6 105.7(7) . .
C56 N8 N9 112.0(8) . .
C56 N8 C57 127.9(6) . .
N9 N8 C57 120.0(7) . .
C55 N9 N8 106.5(8) . .
C1 O1 Zn1 121.2(4) . .
C1 O1 Yb1 135.3(4) . .
Zn1 O1 Yb1 100.62(16) . .
C20 O2 Zn1 121.2(4) . .
C20 O2 Yb1 135.8(4) . .
Zn1 O2 Yb1 100.75(16) . .
C29 O3 Yb1 133.1(4) . .
C32 O4 Yb1 129.3(4) . .
C41 O5 Yb1 132.9(5) . .
C44 O6 Yb1 129.2(4) . .
C53 O7 Yb1 134.1(5) . .
C56 O8 Yb1 135.7(5) . .
O1 Zn1 O2 84.08(16) . .
O1 Zn1 N1 91.5(2) . .
O2 Zn1 N1 153.1(2) . .
O1 Zn1 N3 101.3(2) . .
O2 Zn1 N3 101.0(2) . .
N1 Zn1 N3 105.9(3) . .
O1 Zn1 N2 146.3(2) . .
O2 Zn1 N2 90.4(2) . .
N1 Zn1 N2 78.6(3) . .
N3 Zn1 N2 112.4(3) . .
O1 Zn1 Yb1 43.53(12) . .
O2 Zn1 Yb1 43.15(11) . .
N1 Zn1 Yb1 121.1(2) . .
N3 Zn1 Yb1 116.75(17) . .
N2 Zn1 Yb1 116.1(2) . .
O4 Yb1 O8 104.24(17) . .
O4 Yb1 O6 79.38(16) . .
O8 Yb1 O6 145.39(17) . .
O4 Yb1 O2 146.88(15) . .
O8 Yb1 O2 79.62(16) . .
O6 Yb1 O2 79.81(16) . .
O4 Yb1 O1 143.13(14) . .
O8 Yb1 O1 79.27(16) . .
O6 Yb1 O1 118.63(15) . .
O2 Yb1 O1 69.94(14) . .
O4 Yb1 O3 72.66(15) . .
O8 Yb1 O3 70.71(15) . .
O6 Yb1 O3 140.07(15) . .
O2 Yb1 O3 136.84(15) . .
O1 Yb1 O3 74.20(14) . .
O4 Yb1 O5 75.83(16) . .
O8 Yb1 O5 142.57(16) . .
O6 Yb1 O5 72.01(15) . .
O2 Yb1 O5 121.02(15) . .
O1 Yb1 O5 79.88(15) . .
O3 Yb1 O5 73.87(15) . .
O4 Yb1 O7 72.86(16) . .
O8 Yb1 O7 72.94(17) . .
O6 Yb1 O7 75.53(16) . .
O2 Yb1 O7 77.17(16) . .
O1 Yb1 O7 140.05(16) . .
O3 Yb1 O7 120.59(15) . .
O5 Yb1 O7 138.18(17) . .
O4 Yb1 C44 67.70(16) . .
O8 Yb1 C44 157.90(18) . .
O6 Yb1 C44 17.47(16) . .
O2 Yb1 C44 96.21(16) . .
O1 Yb1 C44 119.96(16) . .
O3 Yb1 C44 122.60(16) . .
O5 Yb1 C44 57.55(17) . .
O7 Yb1 C44 84.96(18) . .
O4 Yb1 Zn1 172.05(11) . .
O8 Yb1 Zn1 68.04(13) . .
O6 Yb1 Zn1 108.00(11) . .
O2 Yb1 Zn1 36.10(11) . .
O1 Yb1 Zn1 35.85(10) . .
O3 Yb1 Zn1 102.18(11) . .
O5 Yb1 Zn1 108.93(11) . .
O7 Yb1 Zn1 105.67(12) . .
C44 Yb1 Zn1 120.18(12) . .
C64 C65 C66 113(2) . .
C64 C65 C66 143(2) . 2
C66 C65 C66 33.0(12) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C22' C21 1.444(17) .
C22' C23 1.582(18) .
C22 C23 1.43(2) .
C22 C21 1.71(3) .
C1 O1 1.360(8) .
C1 C6 1.405(10) .
C1 C2 1.406(9) .
C2 C3 1.388(10) .
C3 C4 1.373(12) .
C4 C5 1.358(12) .
C5 C6 1.403(11) .
C6 C7 1.430(11) .
C7 N1 1.257(9) .
C8 C13 1.391(12) .
C8 N1 1.489(11) .
C8 C9 1.569(12) .
C9 C10 1.573(14) .
C10 C11 1.370(16) .
C11 C12 1.555(15) .
C12 C13 1.536(12) .
C13 N2 1.472(10) .
C14 N2 1.276(10) .
C14 C15 1.431(12) .
C15 C16 1.392(10) .
C15 C20 1.405(10) .
C16 C17 1.368(12) .
C17 C18 1.345(12) .
C18 C19 1.377(10) .
C19 C20 1.372(10) .
C20 O2 1.356(7) .
C21 N3 1.259(11) .
C23 C24 1.293(11) .
C23 C26 1.510(14) .
C24 C25 1.380(10) .
C25 N3 1.301(9) .
C26 C27 1.273(17) .
C28 F3 1.317(9) .
C28 F2 1.322(8) .
C28 F1 1.329(9) .
C28 C29 1.541(9) .
C29 O3 1.266(7) .
C29 C30 1.374(9) .
C30 C32 1.419(8) .
C30 C31 1.443(9) .
C31 N5 1.314(9) .
C31 C39 1.512(9) .
C32 O4 1.280(7) .
C32 N4 1.374(8) .
C33 C38 1.347(11) .
C33 C34 1.377(9) .
C33 N4 1.434(9) .
C34 C35 1.387(11) .
C35 C36 1.368(12) .
C36 C37 1.361(12) .
C37 C38 1.371(12) .
C40 F4 1.312(10) .
C40 F5 1.304(10) .
C40 F6 1.307(11) .
C40 C41 1.540(11) .
C41 O5 1.242(8) .
C41 C42 1.396(10) .
C42 C44 1.428(9) .
C42 C43 1.433(10) .
C43 N7 1.309(10) .
C43 C51 1.513(11) .
C44 O6 1.242(8) .
C44 N6 1.356(8) .
C44 Yb1 3.207(7) .
C45 C50 1.364(11) .
C45 C46 1.385(12) .
C45 N6 1.426(10) .
C46 C47 1.374(14) .
C47 C48 1.397(15) .
C48 C49 1.363(17) .
C49 C50 1.381(14) .
C52 F7 1.294(13) .
C52 F8 1.315(14) .
C52 F9 1.308(13) .
C52 C53 1.520(13) .
C53 O7 1.275(9) .
C53 C54 1.360(11) .
C54 C56 1.419(11) .
C54 C55 1.441(12) .
C55 N9 1.301(13) .
C55 C63 1.528(13) .
C56 O8 1.251(8) .
C56 N8 1.362(9) .
C57 C58 1.349(12) .
C57 C62 1.422(11) .
C57 N8 1.438(11) .
C58 C59 1.384(12) .
C59 C60 1.379(13) .
C60 C61 1.324(14) .
C61 C62 1.382(15) .
C66 C66 1.18(4) 2
C66 C65 1.60(4) .
C66 C65 2.14(4) 2
N1 Zn1 2.054(7) .
N2 Zn1 2.065(6) .
N3 Zn1 2.052(6) .
N4 N5 1.384(7) .
N6 N7 1.404(9) .
N8 N9 1.375(9) .
O1 Zn1 2.009(4) .
O1 Yb1 2.362(4) .
O2 Zn1 2.022(4) .
O2 Yb1 2.347(4) .
O3 Yb1 2.364(4) .
O4 Yb1 2.255(4) .
O5 Yb1 2.379(4) .
O6 Yb1 2.274(4) .
O7 Yb1 2.395(5) .
O8 Yb1 2.261(4) .
Zn1 Yb1 3.3711(8) .
C64 C65 1.30(3) .
C65 C66 2.14(4) 2
