#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/60/7116070.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_7116070
loop_
_publ_author_name
'Xiaoping Yang'
'Zongping Li'
'Shiqing Wang'
'Shaoming Huang'
'Desmond Schipper'
'Richard A. Jones'
_publ_section_title
;
 Self-assembly of NIR luminescent 30-metal drum-like and 12-metal
 rectangular d-f nanoclusters with long-chain Schiff base ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              15569
_journal_paper_doi               10.1039/C4cc07174C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'2(C84 H112 Br4 Yb4 N4 O52 Zn8), 4(C4 H10 O), C2 H7 O, 2(C2 H6 O), C4 H16 O6'
_chemical_formula_sum            'C194 H299 Br8 N8 O117 Yb8 Zn16'
_chemical_formula_weight         7684.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.466(6)
_cell_length_b                   16.258(3)
_cell_length_c                   33.847(7)
_cell_measurement_reflns_used    12226
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.6210
_cell_measurement_theta_min      1.4536
_cell_volume                     15110(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21562
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    4.830
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.459343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7550
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.602
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         12847
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1485P)²+99.7154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                8303
_reflns_number_total             12847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07174c2.cif
_cod_data_source_block           cluster-2
_cod_original_cell_volume        15111(5)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7116070
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
Yb1 Yb 0.68308(2) 0.04530(4) 0.573323(17) 0.0398(2) Uani 1 1 d U
Yb2 Yb 0.77884(2) 0.02644(4) 0.670311(17) 0.0392(2) Uani 1 1 d U
Zn1 Zn 0.55063(6) 0.03023(12) 0.58323(5) 0.0475(5) Uani 1 1 d U
Zn2 Zn 0.77529(6) -0.12322(10) 0.58847(4) 0.0388(4) Uani 1 1 d U
Zn3 Zn 0.75042(6) 0.22229(9) 0.61402(4) 0.0308(4) Uani 1 1 d U
Zn4 Zn 0.72984(5) 0.02878(9) 0.76958(4) 0.0303(4) Uani 1 1 d U
N1 N 0.4943(5) 0.0673(10) 0.5507(4) 0.070(4) Uani 1 1 d DU
N2 N 0.7511(4) -0.0199(6) 0.8219(3) 0.031(2) Uani 1 1 d U
Br1 Br 0.56207(7) 0.24822(13) 0.39260(5) 0.0726(6) Uani 1 1 d U
Br2 Br 0.97452(5) -0.14146(10) 0.81359(5) 0.0505(4) Uani 1 1 d U
O1 O 0.6707(3) 0.0866(5) 0.4977(2) 0.0290(19) Uani 1 1 d U
O2 O 0.5983(3) 0.0599(6) 0.5436(2) 0.036(2) Uani 1 1 d U
O3 O 0.8702(3) 0.0112(5) 0.7032(2) 0.0307(19) Uani 1 1 d U
O4 O 0.7919(3) 0.0070(5) 0.7435(2) 0.0257(17) Uani 1 1 d U
O5 O 0.7327(3) -0.0485(5) 0.6160(2) 0.0260(18) Uani 1 1 d U
H5B H 0.7092 -0.0835 0.6295 0.039 Uiso 1 1 calc R
O6 O 0.7273(3) 0.1147(5) 0.6289(2) 0.0228(17) Uani 1 1 d U
H6A H 0.7008 0.1283 0.6467 0.034 Uiso 1 1 calc R
O7 O 0.7029(3) -0.0398(6) 0.6927(3) 0.038(2) Uani 1 1 d U
O8 O 0.6702(3) -0.0246(6) 0.7520(3) 0.038(2) Uani 1 1 d U
O9 O 0.5514(4) 0.0897(8) 0.6340(3) 0.070(3) Uani 1 1 d U
O10 O 0.6304(3) 0.0836(6) 0.6294(3) 0.041(2) Uani 1 1 d U
O11 O 0.7872(3) 0.2210(6) 0.5656(2) 0.036(2) Uani 1 1 d U
O12 O 0.7600(3) 0.0947(5) 0.5483(2) 0.0263(18) Uani 1 1 d U
O13 O 0.8285(4) -0.0603(6) 0.5612(3) 0.050(3) Uani 1 1 d U
O14 O 0.8342(3) 0.0105(6) 0.6162(2) 0.036(2) Uani 1 1 d U
O15 O 0.7369(4) -0.1846(7) 0.5491(3) 0.055(3) Uani 1 1 d U
O16 O 0.7075(4) -0.0649(5) 0.5300(3) 0.040(2) Uani 1 1 d U
O17 O 0.6906(3) 0.2919(5) 0.6087(2) 0.036(2) Uani 1 1 d U
O18 O 0.6682(3) 0.1932(5) 0.5663(2) 0.033(2) Uani 1 1 d U
O19 O 0.8247(3) 0.1562(6) 0.6682(3) 0.042(2) Uani 1 1 d U
O20 O 0.7931(4) 0.2777(6) 0.6520(3) 0.043(2) Uani 1 1 d U
O21 O 0.8137(3) -0.1975(6) 0.6228(3) 0.044(2) Uani 1 1 d U
O22 O 0.8039(3) -0.1172(5) 0.6749(2) 0.033(2) Uani 1 1 d U
O23 O 0.7338(3) 0.1326(5) 0.7094(2) 0.038(2) Uani 1 1 d U
O24 O 0.7173(3) 0.1477(5) 0.7728(2) 0.038(2) Uani 1 1 d U
O25 O 0.6347(3) -0.0794(6) 0.5902(3) 0.041(2) Uani 1 1 d U
O26 O 0.5541(4) -0.0882(7) 0.5893(3) 0.063(3) Uani 1 1 d U
C1 C 0.7070(5) 0.0828(9) 0.4683(4) 0.038(3) Uani 1 1 d U
H1A H 0.6930 0.0604 0.4444 0.058 Uiso 1 1 calc R
H1B H 0.7333 0.0483 0.4774 0.058 Uiso 1 1 calc R
H1C H 0.7191 0.1371 0.4633 0.058 Uiso 1 1 calc R
C2 C 0.6264(5) 0.1195(8) 0.4846(4) 0.034(3) Uani 1 1 d U
C3 C 0.6192(5) 0.1640(9) 0.4507(4) 0.040(3) Uani 1 1 d U
H3A H 0.6451 0.1783 0.4349 0.048 Uiso 1 1 calc R
C4 C 0.5720(6) 0.1873(10) 0.4405(4) 0.048(4) Uani 1 1 d U
C5 C 0.5334(5) 0.1712(9) 0.4637(4) 0.046(4) Uani 1 1 d U
H5A H 0.5023 0.1882 0.4558 0.056 Uiso 1 1 calc R
C6 C 0.5404(5) 0.1290(9) 0.4993(4) 0.042(3) Uani 1 1 d U
C7 C 0.5870(5) 0.1010(8) 0.5117(4) 0.036(3) Uani 1 1 d U
C8 C 0.4963(6) 0.1089(11) 0.5213(6) 0.066(5) Uani 1 1 d U
H8A H 0.4671 0.1303 0.5114 0.079 Uiso 1 1 calc R
C9 C 0.4411(7) 0.0496(12) 0.5689(5) 0.075(5) Uani 1 1 d DU
H9A H 0.4164 0.0690 0.5503 0.090 Uiso 1 1 calc R
H9B H 0.4371 -0.0094 0.5716 0.090 Uiso 1 1 calc R
C10 C 0.4320(10) 0.090(2) 0.6100(7) 0.186(15) Uani 1 1 d DU
H10A H 0.4557 0.0700 0.6288 0.279 Uiso 1 1 d R
H10B H 0.4350 0.1489 0.6078 0.279 Uiso 1 1 d R
C11 C 0.9133(5) 0.0293(9) 0.6828(4) 0.045(4) Uani 1 1 d U
H11A H 0.9348 0.0611 0.6996 0.067 Uiso 1 1 calc R
H11B H 0.9053 0.0602 0.6594 0.067 Uiso 1 1 calc R
H11E H 0.9291 -0.0210 0.6756 0.067 Uiso 1 1 calc R
C12 C 0.8748(4) -0.0248(7) 0.7396(3) 0.026(3) Uani 1 1 d U
C13 C 0.9172(5) -0.0604(8) 0.7544(4) 0.033(3) Uani 1 1 d U
H13A H 0.9452 -0.0629 0.7395 0.039 Uiso 1 1 calc R
C14 C 0.9158(5) -0.0923(8) 0.7924(4) 0.037(3) Uani 1 1 d U
C15 C 0.8750(5) -0.0910(8) 0.8151(4) 0.033(3) Uani 1 1 d U
H15A H 0.8756 -0.1146 0.8401 0.039 Uiso 1 1 calc R
C16 C 0.8326(4) -0.0539(7) 0.8003(3) 0.026(3) Uani 1 1 d U
C17 C 0.8304(4) -0.0243(7) 0.7612(3) 0.027(3) Uani 1 1 d U
C18 C 0.7919(5) -0.0505(7) 0.8277(4) 0.032(3) Uani 1 1 d U
H18A H 0.7974 -0.0742 0.8524 0.038 Uiso 1 1 calc R
C19 C 0.7141(5) -0.0218(8) 0.8539(4) 0.038(3) Uani 1 1 d U
H19A H 0.6862 -0.0542 0.8454 0.046 Uiso 1 1 calc R
H19B H 0.7282 -0.0468 0.8775 0.046 Uiso 1 1 calc R
C20 C 0.6986(6) 0.0640(10) 0.8626(5) 0.052(4) Uani 1 1 d U
H20A H 0.6905 0.0910 0.8377 0.062 Uiso 1 1 calc R
H20B H 0.7262 0.0930 0.8744 0.062 Uiso 1 1 calc R
C21 C 0.6547(6) 0.0733(12) 0.8903(5) 0.064(5) Uani 1 1 d U
H21A H 0.6444 0.1303 0.8910 0.077 Uiso 1 1 calc R
H21B H 0.6642 0.0569 0.9169 0.077 Uiso 1 1 calc R
C22 C 0.6107(10) 0.0168(18) 0.8745(9) 0.124(9) Uani 1 1 d U
H22B H 0.6084 -0.0353 0.8882 0.185 Uiso 1 1 calc R
H22C H 0.6105 0.0087 0.8461 0.185 Uiso 1 1 calc R
C23 C 0.6204(5) -0.0813(10) 0.7012(4) 0.051(4) Uani 1 1 d U
H23A H 0.6225 -0.0953 0.6738 0.077 Uiso 1 1 calc R
H23B H 0.5951 -0.0414 0.7046 0.077 Uiso 1 1 calc R
H23C H 0.6132 -0.1298 0.7162 0.077 Uiso 1 1 calc R
C24 C 0.6682(5) -0.0459(8) 0.7156(4) 0.033(3) Uani 1 1 d U
C25 C 0.6002(7) -0.2148(10) 0.5913(6) 0.071(5) Uani 1 1 d U
H25A H 0.6330 -0.2323 0.5866 0.106 Uiso 1 1 calc R
H25B H 0.5788 -0.2369 0.5711 0.106 Uiso 1 1 calc R
H25C H 0.5904 -0.2343 0.6167 0.106 Uiso 1 1 calc R
C26 C 0.5978(6) -0.1204(10) 0.5904(5) 0.054(4) Uani 1 1 d U
C27 C 0.5981(6) 0.1497(12) 0.6858(5) 0.070(5) Uani 1 1 d U
H27A H 0.6318 0.1573 0.6930 0.105 Uiso 1 1 calc R
H27B H 0.5825 0.1184 0.7060 0.105 Uiso 1 1 calc R
H27C H 0.5825 0.2023 0.6832 0.105 Uiso 1 1 calc R
C28 C 0.5941(6) 0.1035(11) 0.6465(5) 0.055(4) Uani 1 1 d U
C29 C 0.6785(6) -0.1808(10) 0.4965(5) 0.058(4) Uani 1 1 d U
H29A H 0.6828 -0.2394 0.4973 0.088 Uiso 1 1 calc R
H29B H 0.6878 -0.1603 0.4712 0.088 Uiso 1 1 calc R
H29C H 0.6449 -0.1677 0.5007 0.088 Uiso 1 1 calc R
C30 C 0.7097(6) -0.1414(10) 0.5285(5) 0.052(4) Uani 1 1 d U
C31 C 0.8557(6) 0.2716(10) 0.7010(5) 0.056(4) Uani 1 1 d U
H31A H 0.8759 0.2310 0.7138 0.084 Uiso 1 1 calc R
H31B H 0.8369 0.2998 0.7204 0.084 Uiso 1 1 calc R
H31C H 0.8758 0.3104 0.6876 0.084 Uiso 1 1 calc R
C32 C 0.8226(5) 0.2312(9) 0.6722(4) 0.043(3) Uani 1 1 d U
C33 C 0.8891(7) 0.0342(11) 0.5663(5) 0.065(5) Uani 1 1 d U
H33A H 0.9011 0.0742 0.5850 0.097 Uiso 1 1 calc R
H33B H 0.8800 0.0613 0.5420 0.097 Uiso 1 1 calc R
H33C H 0.9141 -0.0055 0.5614 0.097 Uiso 1 1 calc R
C34 C 0.8473(5) -0.0066(9) 0.5820(4) 0.040(3) Uani 1 1 d U
C35 C 0.7170(6) 0.2700(9) 0.7333(4) 0.052(4) Uani 1 1 d U
H35A H 0.7095 0.2942 0.7583 0.078 Uiso 1 1 calc R
H35B H 0.6911 0.2811 0.7146 0.078 Uiso 1 1 calc R
H35C H 0.7468 0.2930 0.7240 0.078 Uiso 1 1 calc R
C36 C 0.7230(5) 0.1762(9) 0.7383(4) 0.037(3) Uani 1 1 d U
C37 C 0.8625(5) -0.2277(8) 0.6793(4) 0.041(3) Uani 1 1 d U
H37A H 0.8683 -0.2062 0.7054 0.061 Uiso 1 1 calc R
H37B H 0.8924 -0.2275 0.6651 0.061 Uiso 1 1 calc R
H37C H 0.8505 -0.2830 0.6810 0.061 Uiso 1 1 calc R
C38 C 0.8252(5) -0.1748(8) 0.6577(4) 0.034(3) Uani 1 1 d U
C39 C 0.6103(5) 0.2957(10) 0.5801(4) 0.049(4) Uani 1 1 d U
H39A H 0.5906 0.2632 0.5622 0.074 Uiso 1 1 calc R
H39B H 0.6136 0.3502 0.5696 0.074 Uiso 1 1 calc R
H39C H 0.5950 0.2982 0.6052 0.074 Uiso 1 1 calc R
C40 C 0.6599(5) 0.2569(8) 0.5850(4) 0.034(3) Uani 1 1 d U
C41 C 0.8175(5) 0.1619(9) 0.5066(4) 0.042(3) Uani 1 1 d U
H41A H 0.8142 0.1125 0.4912 0.063 Uiso 1 1 calc R
H41B H 0.8508 0.1684 0.5152 0.063 Uiso 1 1 calc R
H41C H 0.8078 0.2083 0.4907 0.063 Uiso 1 1 calc R
C42 C 0.7849(5) 0.1563(9) 0.5427(4) 0.035(3) Uani 1 1 d U
O27 O 0.6228(4) -0.2925(7) 0.6855(4) 0.072(3) Uani 1 1 d U
O28 O 0.5000 -0.079(3) 0.7500 0.098(13) Uani 0.50 2 d SPU
H28A H 0.4831 -0.0805 0.7709 0.118 Uiso 0.25 1 d PR
O31 O 0.9539(17) -0.040(3) 0.3941(14) 0.152(16) Uani 0.50 1 d PU
C43 C 0.5385(7) -0.3177(15) 0.7000(8) 0.110(8) Uani 1 1 d DU
H43A H 0.5167 -0.3575 0.7108 0.165 Uiso 1 1 calc R
H43B H 0.5295 -0.3073 0.6729 0.165 Uiso 1 1 calc R
H43C H 0.5367 -0.2675 0.7148 0.165 Uiso 1 1 calc R
C44 C 0.5907(6) -0.3510(13) 0.7024(7) 0.082(6) Uani 1 1 d DU
H44A H 0.6002 -0.3610 0.7298 0.098 Uiso 1 1 calc R
H44B H 0.5926 -0.4027 0.6882 0.098 Uiso 1 1 calc R
C45 C 0.6734(6) -0.3232(12) 0.6835(6) 0.071(5) Uani 1 1 d U
H45A H 0.6741 -0.3732 0.6678 0.086 Uiso 1 1 calc R
H45B H 0.6858 -0.3358 0.7098 0.086 Uiso 1 1 calc R
C46 C 0.7049(7) -0.2584(11) 0.6649(5) 0.067(5) Uani 1 1 d U
H46A H 0.7371 -0.2799 0.6615 0.101 Uiso 1 1 calc R
H46B H 0.7065 -0.2109 0.6817 0.101 Uiso 1 1 calc R
H46C H 0.6911 -0.2432 0.6396 0.101 Uiso 1 1 calc R
C48 C 0.486(3) -0.061(4) 0.716(2) 0.18(3) Uani 0.50 1 d PU
H48A H 0.4970 -0.0063 0.7099 0.272 Uiso 0.50 1 calc PR
H48B H 0.4509 -0.0618 0.7151 0.272 Uiso 0.50 1 calc PR
H48C H 0.4985 -0.0994 0.6979 0.272 Uiso 0.50 1 calc PR
O29 O 0.8122(10) -0.0766(18) 0.4557(9) 0.209(11) Uani 1 1 d DU
H29F H 0.8169 -0.0494 0.4357 0.313 Uiso 1 1 calc R
C47 C 0.8511(16) -0.061(3) 0.4844(14) 0.28(3) Uani 1 1 d DU
H47A H 0.8729 -0.0205 0.4742 0.420 Uiso 1 1 calc R
H47B H 0.8687 -0.1112 0.4895 0.420 Uiso 1 1 calc R
H47C H 0.8375 -0.0413 0.5085 0.420 Uiso 1 1 calc R
O30 O 0.9489(13) -0.174(2) 0.5871(11) 0.122(12) Uani 0.50 1 d PDU
H30A H 0.9266 -0.1804 0.6025 0.183 Uiso 0.50 1 calc PR
C49 C 0.963(3) -0.165(5) 0.514(2) 0.21(3) Uani 0.50 1 d PDU
H49A H 0.9484 -0.1794 0.4890 0.309 Uiso 0.50 1 calc PR
H49B H 0.9960 -0.1864 0.5152 0.309 Uiso 0.50 1 calc PR
H49C H 0.9646 -0.1060 0.5163 0.309 Uiso 0.50 1 calc PR
C50 C 0.933(3) -0.201(6) 0.5480(14) 0.28(5) Uani 0.50 1 d PDU
H50A H 0.8995 -0.1866 0.5437 0.339 Uiso 0.50 1 calc PR
H50B H 0.9357 -0.2608 0.5470 0.339 Uiso 0.50 1 calc PR
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O16 Yb1 O12 77.2(3) . .
O16 Yb1 O18 135.7(3) . .
O12 Yb1 O18 77.7(3) . .
O16 Yb1 O5 75.1(3) . .
O12 Yb1 O5 86.3(3) . .
O18 Yb1 O5 138.3(3) . .
O16 Yb1 O6 131.1(3) . .
O12 Yb1 O6 72.6(2) . .
O18 Yb1 O6 72.9(3) . .
O5 Yb1 O6 65.6(3) . .
O16 Yb1 O10 145.1(3) . .
O12 Yb1 O10 135.0(3) . .
O18 Yb1 O10 74.3(3) . .
O5 Yb1 O10 91.7(3) . .
O6 Yb1 O10 65.9(3) . .
O16 Yb1 O25 72.2(3) . .
O12 Yb1 O25 145.0(3) . .
O18 Yb1 O25 136.9(3) . .
O5 Yb1 O25 69.9(3) . .
O6 Yb1 O25 116.6(3) . .
O10 Yb1 O25 73.0(3) . .
O16 Yb1 O2 95.4(3) . .
O12 Yb1 O2 129.1(3) . .
O18 Yb1 O2 73.7(3) . .
O5 Yb1 O2 141.0(3) . .
O6 Yb1 O2 133.5(3) . .
O10 Yb1 O2 74.6(3) . .
O25 Yb1 O2 71.2(3) . .
O16 Yb1 O1 68.6(3) . .
O12 Yb1 O1 71.0(2) . .
O18 Yb1 O1 69.0(3) . .
O5 Yb1 O1 140.4(3) . .
O6 Yb1 O1 131.5(2) . .
O10 Yb1 O1 127.3(3) . .
O25 Yb1 O1 111.6(3) . .
O2 Yb1 O1 59.8(3) . .
O16 Yb1 Zn1 107.2(2) . .
O12 Yb1 Zn1 157.72(18) . .
O18 Yb1 Zn1 84.9(2) . .
O5 Yb1 Zn1 115.95(19) . .
O6 Yb1 Zn1 115.41(17) . .
O10 Yb1 Zn1 49.7(2) . .
O25 Yb1 Zn1 52.5(2) . .
O2 Yb1 Zn1 30.2(2) . .
O1 Yb1 Zn1 89.96(17) . .
O16 Yb1 Zn3 131.5(2) . .
O12 Yb1 Zn3 55.79(19) . .
O18 Yb1 Zn3 49.38(19) . .
O5 Yb1 Zn3 89.85(18) . .
O6 Yb1 Zn3 29.25(17) . .
O10 Yb1 Zn3 79.3(2) . .
O25 Yb1 Zn3 144.7(2) . .
O2 Yb1 Zn3 121.9(2) . .
O1 Yb1 Zn3 102.44(18) . .
Zn1 Yb1 Zn3 120.68(4) . .
O16 Yb1 Zn2 49.3(2) . .
O12 Yb1 Zn2 72.54(19) . .
O18 Yb1 Zn2 147.1(2) . .
O5 Yb1 Zn2 27.74(18) . .
O6 Yb1 Zn2 84.93(18) . .
O10 Yb1 Zn2 118.7(2) . .
O25 Yb1 Zn2 74.8(2) . .
O2 Yb1 Zn2 137.3(2) . .
O1 Yb1 Zn2 112.73(18) . .
Zn1 Yb1 Zn2 127.25(4) . .
Zn3 Yb1 Zn2 100.83(4) . .
O14 Yb2 O6 89.8(3) . .
O14 Yb2 O22 76.3(3) . .
O6 Yb2 O22 139.5(3) . .
O14 Yb2 O19 74.9(3) . .
O6 Yb2 O19 76.7(3) . .
O22 Yb2 O19 132.8(3) . .
O14 Yb2 O7 137.0(3) . .
O6 Yb2 O7 87.1(3) . .
O22 Yb2 O7 78.6(3) . .
O19 Yb2 O7 144.7(3) . .
O14 Yb2 O4 130.8(3) . .
O6 Yb2 O4 135.1(2) . .
O22 Yb2 O4 77.5(3) . .
O19 Yb2 O4 94.3(3) . .
O7 Yb2 O4 75.3(3) . .
O14 Yb2 O23 142.7(3) . .
O6 Yb2 O23 67.1(3) . .
O22 Yb2 O23 139.9(3) . .
O19 Yb2 O23 71.7(3) . .
O7 Yb2 O23 73.2(3) . .
O4 Yb2 O23 68.3(3) . .
O14 Yb2 O5 73.2(3) . .
O6 Yb2 O5 65.8(3) . .
O22 Yb2 O5 73.8(3) . .
O19 Yb2 O5 130.0(3) . .
O7 Yb2 O5 66.5(3) . .
O4 Yb2 O5 135.7(3) . .
O23 Yb2 O5 117.9(3) . .
O14 Yb2 O3 73.2(3) . .
O6 Yb2 O3 143.5(3) . .
O22 Yb2 O3 68.4(3) . .
O19 Yb2 O3 67.9(3) . .
O7 Yb2 O3 127.3(3) . .
O4 Yb2 O3 58.6(2) . .
O23 Yb2 O3 107.9(3) . .
O5 Yb2 O3 134.0(3) . .
O14 Yb2 Zn4 161.6(2) . .
O6 Yb2 Zn4 107.55(17) . .
O22 Yb2 Zn4 93.50(19) . .
O19 Yb2 Zn4 102.6(2) . .
O7 Yb2 Zn4 52.6(2) . .
O4 Yb2 Zn4 30.87(18) . .
O23 Yb2 Zn4 46.6(2) . .
O5 Yb2 Zn4 119.10(18) . .
O3 Yb2 Zn4 88.90(17) . .
O14 Yb2 Zn2 50.8(2) . .
O6 Yb2 Zn2 87.23(17) . .
O22 Yb2 Zn2 54.43(19) . .
O19 Yb2 Zn2 123.3(2) . .
O7 Yb2 Zn2 86.3(2) . .
O4 Yb2 Zn2 131.13(18) . .
O23 Yb2 Zn2 147.4(2) . .
O5 Yb2 Zn2 29.49(18) . .
O3 Yb2 Zn2 104.72(18) . .
Zn4 Yb2 Zn2 134.03(4) . .
O14 Yb2 Yb1 79.0(2) . .
O6 Yb2 Yb1 32.47(17) . .
O22 Yb2 Yb1 107.0(2) . .
O19 Yb2 Yb1 103.2(2) . .
O7 Yb2 Yb1 75.7(2) . .
O4 Yb2 Yb1 149.10(18) . .
O23 Yb2 Yb1 93.1(2) . .
O5 Yb2 Yb1 33.33(17) . .
O3 Yb2 Yb1 152.09(17) . .
Zn4 Yb2 Yb1 119.01(3) . .
Zn2 Yb2 Yb1 56.75(3) . .
O26 Zn1 O2 106.6(4) . .
O26 Zn1 O9 113.3(5) . .
O2 Zn1 O9 118.9(5) . .
O26 Zn1 N1 113.5(6) . .
O2 Zn1 N1 94.1(5) . .
O9 Zn1 N1 109.2(6) . .
O26 Zn1 Yb1 91.7(3) . .
O2 Zn1 Yb1 40.6(3) . .
O9 Zn1 Yb1 93.2(3) . .
N1 Zn1 Yb1 134.1(4) . .
O5 Zn2 O15 109.0(4) . .
O5 Zn2 O21 115.0(4) . .
O15 Zn2 O21 111.3(4) . .
O5 Zn2 O13 110.6(4) . .
O15 Zn2 O13 109.4(5) . .
O21 Zn2 O13 101.3(4) . .
O5 Zn2 Yb2 39.8(2) . .
O15 Zn2 Yb2 148.6(3) . .
O21 Zn2 Yb2 87.5(3) . .
O13 Zn2 Yb2 90.1(3) . .
O5 Zn2 Yb1 36.6(2) . .
O15 Zn2 Yb1 85.9(3) . .
O21 Zn2 Yb1 151.6(3) . .
O13 Zn2 Yb1 93.5(3) . .
Yb2 Zn2 Yb1 68.14(3) . .
O6 Zn3 O20 116.4(3) . .
O6 Zn3 O11 113.0(4) . .
O20 Zn3 O11 104.2(4) . .
O6 Zn3 O17 105.2(3) . .
O20 Zn3 O17 106.3(4) . .
O11 Zn3 O17 111.8(4) . .
O6 Zn3 Yb1 39.0(2) . .
O20 Zn3 Yb1 154.6(3) . .
O11 Zn3 Yb1 86.7(3) . .
O17 Zn3 Yb1 90.2(3) . .
O8 Zn4 O24 108.0(4) . .
O8 Zn4 O4 121.1(4) . .
O24 Zn4 O4 110.9(4) . .
O8 Zn4 N2 108.7(4) . .
O24 Zn4 N2 112.6(4) . .
O4 Zn4 N2 95.0(4) . .
O8 Zn4 Yb2 92.2(3) . .
O24 Zn4 Yb2 97.5(2) . .
O4 Zn4 Yb2 40.9(2) . .
N2 Zn4 Yb2 134.4(3) . .
C8 N1 C9 118.2(15) . .
C8 N1 Zn1 125.6(13) . .
C9 N1 Zn1 115.7(10) . .
C18 N2 C19 120.1(11) . .
C18 N2 Zn4 122.8(9) . .
C19 N2 Zn4 117.0(8) . .
C2 O1 C1 114.4(10) . .
C2 O1 Yb1 119.7(7) . .
C1 O1 Yb1 125.8(7) . .
C7 O2 Zn1 123.0(8) . .
C7 O2 Yb1 125.4(8) . .
Zn1 O2 Yb1 109.2(4) . .
C12 O3 C11 117.9(10) . .
C12 O3 Yb2 118.0(7) . .
C11 O3 Yb2 123.6(8) . .
C17 O4 Zn4 124.3(7) . .
C17 O4 Yb2 126.7(7) . .
Zn4 O4 Yb2 108.2(3) . .
Zn2 O5 Yb1 115.6(3) . .
Zn2 O5 Yb2 110.7(3) . .
Yb1 O5 Yb2 112.8(3) . .
Zn2 O5 H5B 105.6 . .
Yb1 O5 H5B 105.6 . .
Yb2 O5 H5B 105.6 . .
Zn3 O6 Yb2 119.5(3) . .
Zn3 O6 Yb1 111.8(3) . .
Yb2 O6 Yb1 115.8(3) . .
Zn3 O6 H6A 102.1 . .
Yb2 O6 H6A 102.1 . .
Yb1 O6 H6A 102.1 . .
C24 O7 Yb2 152.2(9) . .
C24 O8 Zn4 115.8(8) . .
C28 O9 Zn1 111.9(11) . .
C28 O10 Yb1 158.7(10) . .
C42 O11 Zn3 119.2(8) . .
C42 O12 Yb1 144.3(9) . .
C34 O13 Zn2 113.5(9) . .
C34 O14 Yb2 157.3(9) . .
C30 O15 Zn2 114.0(10) . .
C30 O16 Yb1 141.1(10) . .
C40 O17 Zn3 109.5(8) . .
C40 O18 Yb1 143.6(8) . .
C32 O19 Yb2 145.5(9) . .
C32 O20 Zn3 116.2(9) . .
C38 O21 Zn2 119.3(9) . .
C38 O22 Yb2 145.0(8) . .
C36 O23 Yb2 158.2(8) . .
C36 O24 Zn4 106.3(8) . .
C26 O25 Yb1 153.6(10) . .
C26 O26 Zn1 116.3(10) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 125.5(12) . .
C3 C2 C7 122.6(12) . .
O1 C2 C7 111.9(11) . .
C2 C3 C4 118.1(13) . .
C2 C3 H3A 121.0 . .
C4 C3 H3A 121.0 . .
C5 C4 C3 122.8(13) . .
C5 C4 Br1 119.3(11) . .
C3 C4 Br1 117.8(11) . .
C4 C5 C6 119.9(13) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C7 121.2(14) . .
C5 C6 C8 116.6(13) . .
C7 C6 C8 121.9(13) . .
O2 C7 C6 127.5(12) . .
O2 C7 C2 117.3(11) . .
C6 C7 C2 115.2(12) . .
N1 C8 C6 126.6(16) . .
N1 C8 H8A 116.7 . .
C6 C8 H8A 116.7 . .
C10 C9 N1 115.2(13) . .
C10 C9 H9A 108.5 . .
N1 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
N1 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C9 C10 C22 96(2) . 2_656
C9 C10 H10A 109.0 . .
C22 C10 H10A 90.8 2_656 .
C9 C10 H10B 109.7 . .
C22 C10 H10B 139.0 2_656 .
H10A C10 H10B 109.5 . .
O3 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O3 C11 H11E 109.5 . .
H11A C11 H11E 109.5 . .
H11B C11 H11E 109.5 . .
O3 C12 C13 124.3(11) . .
O3 C12 C17 113.3(9) . .
C13 C12 C17 122.4(11) . .
C12 C13 C14 116.8(12) . .
C12 C13 H13A 121.6 . .
C14 C13 H13A 121.6 . .
C15 C14 C13 123.5(12) . .
C15 C14 Br2 119.1(10) . .
C13 C14 Br2 117.4(10) . .
C14 C15 C16 119.4(12) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C15 C16 C17 120.3(11) . .
C15 C16 C18 115.5(11) . .
C17 C16 C18 124.2(11) . .
O4 C17 C16 125.7(11) . .
O4 C17 C12 117.0(10) . .
C16 C17 C12 117.2(11) . .
N2 C18 C16 127.9(12) . .
N2 C18 H18A 116.1 . .
C16 C18 H18A 116.1 . .
C20 C19 N2 109.0(11) . .
C20 C19 H19A 109.9 . .
N2 C19 H19A 109.9 . .
C20 C19 H19B 109.9 . .
N2 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C19 C20 C21 116.1(14) . .
C19 C20 H20A 108.3 . .
C21 C20 H20A 108.3 . .
C19 C20 H20B 108.3 . .
C21 C20 H20B 108.3 . .
H20A C20 H20B 107.4 . .
C20 C21 C22 109.5(17) . .
C20 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
C20 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C21 C22 C10 91(2) . 2_656
C21 C22 H22B 113.5 . .
C10 C22 H22B 113.5 2_656 .
C21 C22 H22C 113.5 . .
C10 C22 H22C 113.5 2_656 .
H22B C22 H22C 110.8 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O7 C24 O8 124.1(12) . .
O7 C24 C23 120.2(12) . .
O8 C24 C23 115.7(12) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O25 C26 O26 123.1(15) . .
O25 C26 C25 120.8(16) . .
O26 C26 C25 116.1(15) . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O10 C28 O9 124.2(16) . .
O10 C28 C27 120.3(15) . .
O9 C28 C27 115.5(15) . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O15 C30 O16 125.2(15) . .
O15 C30 C29 119.6(15) . .
O16 C30 C29 115.1(14) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O19 C32 O20 123.4(13) . .
O19 C32 C31 119.2(14) . .
O20 C32 C31 117.4(13) . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O13 C34 O14 124.1(13) . .
O13 C34 C33 116.5(14) . .
O14 C34 C33 119.2(15) . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O23 C36 O24 123.4(13) . .
O23 C36 C35 120.0(12) . .
O24 C36 C35 116.5(12) . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O22 C38 O21 122.7(12) . .
O22 C38 C37 121.2(12) . .
O21 C38 C37 115.8(12) . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O18 C40 O17 124.2(12) . .
O18 C40 C39 118.1(12) . .
O17 C40 C39 117.7(12) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O12 C42 O11 125.9(12) . .
O12 C42 C41 120.3(12) . .
O11 C42 C41 113.8(11) . .
C44 O27 C45 112.6(13) . .
C48 O28 C48 152(9) . 2_656
C48 O28 H28A 127.4 . .
C48 O28 H28A 53.9 2_656 .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O27 C44 C43 109.2(17) . .
O27 C44 H44A 109.8 . .
C43 C44 H44A 109.8 . .
O27 C44 H44B 109.8 . .
C43 C44 H44B 109.8 . .
H44A C44 H44B 108.3 . .
O27 C45 C46 109.4(15) . .
O27 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
O27 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O28 C48 H48A 109.5 . .
O28 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O28 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 O29 H29F 109.5 . .
O29 C47 H47A 109.5 . .
O29 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O29 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C50 O30 H30A 109.5 . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O30 C50 C49 114(6) . .
O30 C50 H50A 108.7 . .
C49 C50 H50A 108.7 . .
O30 C50 H50B 108.7 . .
C49 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O16 2.420(8) .
Yb1 O12 2.431(8) .
Yb1 O18 2.450(8) .
Yb1 O5 2.486(7) .
Yb1 O6 2.487(7) .
Yb1 O10 2.492(9) .
Yb1 O25 2.498(9) .
Yb1 O2 2.526(9) .
Yb1 O1 2.661(8) .
Yb1 Zn1 3.6689(19) .
Yb1 Zn3 3.6721(17) .
Yb1 Zn2 3.7585(17) .
Yb2 O14 2.420(8) .
Yb2 O6 2.437(7) .
Yb2 O22 2.440(8) .
Yb2 O19 2.458(9) .
Yb2 O7 2.480(9) .
Yb2 O4 2.515(8) .
Yb2 O23 2.516(8) .
Yb2 O5 2.522(8) .
Yb2 O3 2.734(8) .
Yb2 Zn4 3.6476(17) .
Yb2 Zn2 3.6867(17) .
Zn1 O26 1.939(12) .
Zn1 O2 1.956(9) .
Zn1 O9 1.970(12) .
Zn1 N1 1.973(15) .
Zn2 O5 1.941(8) .
Zn2 O15 1.954(10) .
Zn2 O21 1.965(9) .
Zn2 O13 2.024(10) .
Zn3 O6 1.932(8) .
Zn3 O20 1.941(9) .
Zn3 O11 1.945(9) .
Zn3 O17 1.999(9) .
Zn4 O8 1.936(9) .
Zn4 O24 1.968(9) .
Zn4 O4 1.970(8) .
Zn4 N2 2.014(10) .
N1 C8 1.21(2) .
N1 C9 1.62(2) .
N2 C18 1.237(16) .
N2 C19 1.501(15) .
Br1 C4 1.916(13) .
Br2 C14 1.924(13) .
O1 C2 1.393(14) .
O1 C1 1.425(14) .
O2 C7 1.302(15) .
O3 C12 1.368(14) .
O3 C11 1.414(15) .
O4 C17 1.306(14) .
O5 H5B 0.9800 .
O6 H6A 0.9800 .
O7 C24 1.246(15) .
O8 C24 1.279(16) .
O9 C28 1.260(18) .
O10 C28 1.208(18) .
O11 C42 1.306(15) .
O12 C42 1.231(15) .
O13 C34 1.227(17) .
O14 C34 1.254(16) .
O15 C30 1.231(18) .
O16 C30 1.246(18) .
O17 C40 1.285(15) .
O18 C40 1.237(15) .
O19 C32 1.229(16) .
O20 C32 1.294(16) .
O21 C38 1.271(15) .
O22 C38 1.254(15) .
O23 C36 1.252(15) .
O24 C36 1.269(15) .
O25 C26 1.215(18) .
O26 C26 1.309(19) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.365(17) .
C2 C7 1.466(18) .
C3 C4 1.385(19) .
C3 H3A 0.9300 .
C4 C5 1.36(2) .
C5 C6 1.397(19) .
C5 H5A 0.9300 .
C6 C7 1.415(18) .
C6 C8 1.47(2) .
C8 H8A 0.9300 .
C9 C10 1.564(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C22 1.76(4) 2_656
C10 H10A 0.9600 .
C10 H10B 0.9599 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11E 0.9600 .
C12 C13 1.384(17) .
C12 C17 1.437(16) .
C13 C14 1.390(18) .
C13 H13A 0.9300 .
C14 C15 1.372(18) .
C15 C16 1.393(17) .
C15 H15A 0.9300 .
C16 C17 1.407(16) .
C16 C18 1.471(16) .
C18 H18A 0.9300 .
C19 C20 1.49(2) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.55(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.60(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C10 1.76(4) 2_656
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 C24 1.505(19) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 C26 1.54(2) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 C28 1.53(2) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C29 C30 1.51(2) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C31 C32 1.471(19) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C33 C34 1.44(2) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C35 C36 1.54(2) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 C38 1.513(18) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C39 C40 1.506(19) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C41 C42 1.535(16) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
O27 C44 1.43(2) .
O27 C45 1.48(2) .
O28 C48 1.23(7) .
O28 C48 1.23(7) 2_656
O28 H28A 0.8535 .
C43 C44 1.533(10) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.51(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
O29 C47 1.450(10) .
O29 H29F 0.8200 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
O30 C50 1.451(10) .
O30 H30A 0.8200 .
C49 C50 1.552(10) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
