#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501963.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_4501963
loop_
_publ_author_name
'Xu, Hai-Bing'
'Li, Jia'
'Zhang, Li-Yi'
'Huang, Xin'
'Li, Bing'
'Chen, Zhong-Ning'
_publ_section_title
;
 Structures and Photophysical Properties of Homo- and Heteronuclear
 Lanthanide(III) Complexes with Bridging 2-Methyl-8-hydroxylquinoline
 (HMq) in the μ-Phenol Mode
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4101
_journal_paper_doi               10.1021/cg100778w
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C44.5 H32 Cl Cr F24 N2 O17 Tb2'
_chemical_formula_weight         1728.01
_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                 115.568(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.421(17)
_cell_length_b                   13.229(5)
_cell_length_c                   26.149(11)
_cell_measurement_reflns_used    20505
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.1842
_cell_volume                     12301(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         14699
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.7978
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.682
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10800
_refine_ls_number_restraints     620
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1156P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                8343
_reflns_number_total             10800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100778w_si_006.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_original_formula_sum        'C44.50 H32 Cl Cr F24 N2 O17 Tb2'
_cod_database_code               4501963
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
Cr Cr 0.20896(3) 0.30038(11) 0.10586(5) 0.0459(3) Uani 1 1 d . . .
Tb1 Tb 0.152416(11) 0.09754(3) 0.055303(16) 0.04741(17) Uani 1 1 d . . .
Tb2 Tb 0.126112(11) 0.36686(3) -0.007063(16) 0.04760(17) Uani 1 1 d . . .
O1 O 0.1624(2) -0.0780(6) 0.0562(4) 0.085(3) Uani 1 1 d . . .
O2 O 0.1301(2) 0.0229(6) 0.1171(3) 0.074(2) Uani 1 1 d . . .
O3 O 0.1487(2) 0.0530(6) -0.0347(3) 0.0683(19) Uani 1 1 d . . .
O4 O 0.09050(19) 0.0369(6) -0.0012(3) 0.071(2) Uani 1 1 d . . .
O5 O 0.12534(17) 0.2927(6) -0.0898(2) 0.0620(17) Uani 1 1 d . . .
O6 O 0.06293(16) 0.3132(6) -0.0652(2) 0.0673(19) Uani 1 1 d . . .
O7 O 0.1000(2) 0.4963(6) -0.0779(3) 0.077(2) Uani 1 1 d . . .
O8 O 0.0915(2) 0.4758(5) 0.0228(3) 0.0675(18) Uani 1 1 d . . .
O9 O 0.21787(17) 0.0652(5) 0.0865(3) 0.0601(16) Uani 1 1 d . . .
O10 O 0.25006(16) 0.2110(6) 0.1125(3) 0.0614(16) Uani 1 1 d . . .
O11 O 0.17892(19) 0.4587(6) -0.0014(3) 0.0674(18) Uani 1 1 d . . .
O12 O 0.23016(18) 0.4031(5) 0.0743(3) 0.0600(16) Uani 1 1 d . . .
O13 O 0.18578(16) 0.2002(5) 0.1378(2) 0.0504(14) Uani 1 1 d . . .
O14 O 0.16540(17) 0.3913(5) 0.0937(2) 0.0523(15) Uani 1 1 d . . .
O15 O 0.17588(13) 0.2463(4) 0.0307(2) 0.0404(12) Uani 1 1 d . . .
O16 O 0.11042(15) 0.2335(5) 0.0387(2) 0.0504(14) Uani 1 1 d . . .
N1 N 0.1112(2) 0.3429(8) 0.1289(3) 0.069(2) Uani 1 1 d . . .
N2 N 0.2382(2) 0.3351(7) 0.1922(3) 0.060(2) Uani 1 1 d . B .
C2 C 0.1005(3) -0.0788(8) 0.1596(5) 0.124(6) Uani 1 1 d DU . .
C3 C 0.1429(3) -0.0417(9) -0.1146(4) 0.147(8) Uani 1 1 d D . .
C5 C 0.1126(2) 0.2541(8) -0.1839(3) 0.097(5) Uani 1 1 d D . .
C6 C 0.0038(3) 0.2832(9) -0.1388(4) 0.143(7) Uani 1 1 d DU . .
C8 C 0.0508(2) 0.5823(7) 0.0382(4) 0.101(5) Uani 1 1 d D . .
C9 C 0.2474(3) 0.1153(10) 0.1041(4) 0.071(3) Uani 1 1 d . . .
C10 C 0.2837(3) 0.0615(11) 0.1170(6) 0.092(4) Uani 1 1 d . . .
H10A H 0.2789 -0.0094 0.1095 0.137 Uiso 1 1 calc R . .
H10B H 0.3007 0.0712 0.1562 0.137 Uiso 1 1 calc R . .
H10C H 0.2948 0.0883 0.0936 0.137 Uiso 1 1 calc R . .
C11 C 0.2133(3) 0.4627(8) 0.0332(4) 0.067(3) Uani 1 1 d D . .
C12 C 0.2363(4) 0.5444(10) 0.0234(6) 0.101(4) Uani 1 1 d D . .
H12A H 0.2203 0.5864 -0.0075 0.151 Uiso 1 1 calc R . .
H12B H 0.2552 0.5143 0.0145 0.151 Uiso 1 1 calc R . .
H12C H 0.2481 0.5848 0.0570 0.151 Uiso 1 1 calc R . .
C13 C 0.2197(2) 0.2899(8) 0.2225(4) 0.058(2) Uani 1 1 d U . .
C14 C 0.1904(3) 0.2203(7) 0.1905(3) 0.052(2) Uani 1 1 d U . .
C15 C 0.1709(4) 0.1780(9) 0.2169(5) 0.079(3) Uani 1 1 d U . .
H15A H 0.1519 0.1315 0.1974 0.095 Uiso 1 1 d R . .
C16 C 0.1784(4) 0.2060(11) 0.2718(5) 0.098(4) Uani 1 1 d U . .
H16A H 0.1640 0.1777 0.2885 0.118 Uiso 1 1 d R . .
C17 C 0.2049(4) 0.2694(10) 0.3022(4) 0.085(4) Uani 1 1 d U . .
H17A H 0.2086 0.2867 0.3387 0.102 Uiso 1 1 d R . .
C18 C 0.2272(3) 0.3151(9) 0.2779(4) 0.068(3) Uani 1 1 d U . .
C19 C 0.2580(4) 0.3838(9) 0.3073(5) 0.079(3) Uani 1 1 d U . .
H19A H 0.2641 0.4036 0.3445 0.095 Uiso 1 1 d R . .
C20 C 0.2777(3) 0.4210(9) 0.2784(4) 0.073(3) Uani 1 1 d U B .
H20A H 0.2986 0.4619 0.2978 0.087 Uiso 1 1 d R . .
C21 C 0.2678(3) 0.3957(8) 0.2204(4) 0.062(3) Uani 1 1 d DU . .
C23 C 0.1344(3) 0.4258(9) 0.1515(4) 0.068(3) Uani 1 1 d U . .
C24 C 0.1624(3) 0.4487(8) 0.1322(4) 0.058(2) Uani 1 1 d U . .
C25 C 0.1855(3) 0.5272(9) 0.1578(5) 0.076(3) Uani 1 1 d U . .
H25A H 0.2033 0.5437 0.1446 0.091 Uiso 1 1 d R . .
C26 C 0.1813(4) 0.5860(10) 0.2011(6) 0.093(4) Uani 1 1 d U . .
H26A H 0.1991 0.6359 0.2196 0.112 Uiso 1 1 d R . .
C27 C 0.1545(4) 0.5684(11) 0.2156(6) 0.095(4) Uani 1 1 d U . .
H27A H 0.1512 0.6106 0.2416 0.115 Uiso 1 1 d R . .
C28 C 0.1306(4) 0.4846(11) 0.1945(5) 0.086(4) Uani 1 1 d U . .
C29 C 0.1013(4) 0.4567(14) 0.2094(6) 0.114(5) Uani 1 1 d U . .
H29A H 0.0960 0.4972 0.2342 0.137 Uiso 1 1 d R . .
C30 C 0.0798(5) 0.3723(13) 0.1876(7) 0.117(5) Uani 1 1 d U . .
H30A H 0.0652 0.3453 0.2042 0.141 Uiso 1 1 d R . .
C31 C 0.0846(3) 0.3160(11) 0.1461(5) 0.085(3) Uani 1 1 d U . .
C32 C 0.0587(4) 0.2334(13) 0.1124(6) 0.130(6) Uani 1 1 d U . .
H32A H 0.0641 0.2158 0.0811 0.194 Uiso 1 1 calc R . .
H32B H 0.0331 0.2562 0.0984 0.194 Uiso 1 1 calc R . .
H32C H 0.0622 0.1753 0.1361 0.194 Uiso 1 1 calc R . .
C51 C 0.1284(5) -0.1545(14) 0.0986(7) 0.125(6) Uani 1 1 d U . .
H51A H 0.1238 -0.2158 0.1122 0.150 Uiso 1 1 d R B .
C52 C 0.0952(5) -0.0544(16) -0.0793(7) 0.137(6) Uani 1 1 d U . .
H52A H 0.0823 -0.0975 -0.1099 0.164 Uiso 1 1 d R C .
C53 C 0.0614(3) 0.2706(11) -0.1541(4) 0.088(4) Uani 1 1 d . . .
H53A H 0.0454 0.2574 -0.1920 0.106 Uiso 1 1 d R D .
C54 C 0.0580(4) 0.5858(10) -0.0555(6) 0.095(4) Uani 1 1 d . . .
H54A H 0.0392 0.6350 -0.0682 0.115 Uiso 1 1 d R G .
C101 C 0.1523(5) -0.1490(11) 0.0586(9) 0.141(7) Uani 1 1 d DU A .
C102 C 0.1161(5) -0.0557(14) 0.1183(6) 0.125(5) Uani 1 1 d DU B .
C103 C 0.1316(4) -0.0093(11) -0.0690(5) 0.099(4) Uani 1 1 d DU C .
C104 C 0.0764(3) -0.0175(13) -0.0442(7) 0.112(5) Uani 1 1 d DU C .
C105 C 0.1000(3) 0.2723(9) -0.1378(4) 0.069(3) Uani 1 1 d D D .
C106 C 0.0460(2) 0.2878(9) -0.1171(4) 0.072(3) Uani 1 1 d DU D .
C107 C 0.0753(4) 0.5605(9) -0.0882(4) 0.088(4) Uani 1 1 d D F .
C108 C 0.0678(3) 0.5429(9) 0.0006(4) 0.078(3) Uani 1 1 d D G .
C1 C 0.1602(3) -0.2545(8) 0.0463(5) 0.111(5) Uani 0.732(10) 1 d PDU A 1
F1 F 0.1961(3) -0.2761(12) 0.0826(5) 0.151(3) Uani 0.732(10) 1 d PDU A 1
F2 F 0.1404(4) -0.3338(10) 0.0495(6) 0.151(3) Uani 0.732(10) 1 d PDU A 1
F3 F 0.1586(4) -0.2544(10) -0.0055(4) 0.151(3) Uani 0.732(10) 1 d PDU A 1
C1A C 0.1602(3) -0.2545(8) 0.0463(5) 0.111(5) Uani 0.268(10) 1 d PDU A 2
F1A F 0.1394(8) -0.321(2) 0.0072(12) 0.151(3) Uani 0.268(10) 1 d PDU A 2
F2A F 0.1956(5) -0.266(3) 0.0551(13) 0.151(3) Uani 0.268(10) 1 d PDU A 2
F3A F 0.1569(9) -0.274(3) 0.0936(9) 0.151(3) Uani 0.268(10) 1 d PDU A 2
F4 F 0.1171(4) -0.0331(11) 0.2089(5) 0.145(3) Uani 0.632(9) 1 d PDU B 1
F5 F 0.0672(3) -0.0350(11) 0.1292(6) 0.145(3) Uani 0.632(9) 1 d PDU B 1
F6 F 0.0942(5) -0.1747(8) 0.1676(6) 0.145(3) Uani 0.632(9) 1 d PDU B 1
F4A F 0.1009(7) 0.0017(13) 0.1910(10) 0.145(3) Uani 0.368(9) 1 d PDU B 2
F5A F 0.1293(5) -0.1381(17) 0.1959(10) 0.145(3) Uani 0.368(9) 1 d PDU B 2
F6A F 0.0696(5) -0.1313(17) 0.1505(10) 0.145(3) Uani 0.368(9) 1 d PDU B 2
F7 F 0.1176(4) -0.0685(13) -0.1658(6) 0.164(4) Uani 0.648(10) 1 d PDU C 1
F8 F 0.1656(5) -0.1232(10) -0.0938(6) 0.164(4) Uani 0.648(10) 1 d PDU C 1
F9 F 0.1642(4) 0.0304(10) -0.1222(8) 0.164(4) Uani 0.648(10) 1 d PDU C 1
F7A F 0.1740(5) -0.0123(19) -0.1180(14) 0.164(4) Uani 0.352(10) 1 d PDU C 2
F8A F 0.1155(6) 0.0237(18) -0.1442(11) 0.164(4) Uani 0.352(10) 1 d PDU C 2
F9A F 0.1328(8) -0.1315(13) -0.1384(13) 0.164(4) Uani 0.352(10) 1 d PDU C 2
C4 C 0.0389(3) -0.0635(9) -0.0567(5) 0.116(5) Uani 0.487(10) 1 d PDU C 1
F10 F 0.0137(6) -0.0076(17) -0.0966(10) 0.172(4) Uani 0.487(10) 1 d PDU C 1
F11 F 0.0375(7) -0.1573(12) -0.0748(12) 0.172(4) Uani 0.487(10) 1 d PDU C 1
F12 F 0.0306(7) -0.065(2) -0.0125(7) 0.172(4) Uani 0.487(10) 1 d PDU C 1
C4A C 0.0389(3) -0.0635(9) -0.0567(5) 0.116(5) Uani 0.513(10) 1 d PDU C 2
F10A F 0.0401(6) -0.1397(16) -0.0228(9) 0.172(4) Uani 0.513(10) 1 d PDU C 2
F11A F 0.0160(6) 0.0066(13) -0.0524(12) 0.172(4) Uani 0.513(10) 1 d PDU C 2
F12A F 0.0223(7) -0.099(2) -0.1099(7) 0.172(4) Uani 0.513(10) 1 d PDU C 2
F13 F 0.1492(2) 0.2508(12) -0.1692(6) 0.122(3) Uani 0.577(10) 1 d PDU D 1
F14 F 0.0986(4) 0.1622(9) -0.2080(6) 0.122(3) Uani 0.577(10) 1 d PDU D 1
F15 F 0.0975(4) 0.3170(11) -0.2288(5) 0.122(3) Uani 0.577(10) 1 d PDU D 1
F13A F 0.0903(4) 0.2142(16) -0.2328(6) 0.122(3) Uani 0.423(10) 1 d PDU D 2
F14A F 0.1206(6) 0.3497(9) -0.1939(8) 0.122(3) Uani 0.423(10) 1 d PDU D 2
F15A F 0.1456(4) 0.2054(15) -0.1631(8) 0.122(3) Uani 0.423(10) 1 d PDU D 2
F16 F -0.0036(4) 0.2258(12) -0.1028(5) 0.148(4) Uani 0.665(13) 1 d PDU E 1
F17 F -0.0147(4) 0.2486(14) -0.1904(4) 0.148(4) Uani 0.665(13) 1 d PDU E 1
F18 F -0.0096(4) 0.3763(9) -0.1370(7) 0.148(4) Uani 0.665(13) 1 d PDU E 1
F16A F -0.0141(6) 0.3563(18) -0.1770(11) 0.148(4) Uani 0.335(13) 1 d PDU E 2
F17A F -0.0113(7) 0.282(2) -0.1022(8) 0.148(4) Uani 0.335(13) 1 d PDU E 2
F18A F -0.0078(7) 0.1962(16) -0.1697(12) 0.148(4) Uani 0.335(13) 1 d PDU E 2
C7 C 0.0607(5) 0.6150(13) -0.1441(6) 0.146(7) Uani 0.542(11) 1 d PDU F 1
F19 F 0.0703(7) 0.5656(16) -0.1805(9) 0.159(4) Uani 0.542(11) 1 d PDU F 1
F20 F 0.0233(4) 0.6279(18) -0.1703(9) 0.159(4) Uani 0.542(11) 1 d PDU F 1
F21 F 0.0760(7) 0.7070(15) -0.1381(7) 0.159(4) Uani 0.542(11) 1 d PDU F 1
C7A C 0.0651(6) 0.6142(15) -0.1433(6) 0.146(7) Uani 0.458(11) 1 d PDU F 2
F19A F 0.0422(8) 0.6930(19) -0.1512(10) 0.159(4) Uani 0.458(11) 1 d PDU F 2
F20A F 0.0950(5) 0.647(2) -0.1494(10) 0.159(4) Uani 0.458(11) 1 d PDU F 2
F21A F 0.0470(8) 0.5484(15) -0.1849(10) 0.159(4) Uani 0.458(11) 1 d PDU F 2
F22 F 0.0331(6) 0.5064(9) 0.0504(10) 0.114(2) Uani 0.54(3) 1 d PDU G 1
F23 F 0.0767(4) 0.6166(17) 0.0877(7) 0.114(2) Uani 0.54(3) 1 d PDU G 1
F24 F 0.0259(5) 0.6572(13) 0.0156(8) 0.114(2) Uani 0.54(3) 1 d PDU G 1
F22A F 0.0163(4) 0.621(2) 0.0053(7) 0.114(2) Uani 0.46(3) 1 d PDU G 2
F23A F 0.0713(6) 0.6561(16) 0.0703(10) 0.114(2) Uani 0.46(3) 1 d PDU G 2
F24A F 0.0452(7) 0.5136(13) 0.0712(10) 0.114(2) Uani 0.46(3) 1 d PDU G 2
C22 C 0.2884(7) 0.4461(15) 0.1913(12) 0.069(7) Uani 0.632(9) 1 d PDU B 1
H22A H 0.2739 0.5025 0.1697 0.103 Uiso 0.632(9) 1 calc PR B 1
H22B H 0.2921 0.3988 0.1664 0.103 Uiso 0.632(9) 1 calc PR B 1
H22C H 0.3123 0.4695 0.2190 0.103 Uiso 0.632(9) 1 calc PR B 1
C22A C 0.2956(13) 0.406(3) 0.196(2) 0.069(7) Uani 0.368(9) 1 d PDU B 2
H22D H 0.3146 0.3543 0.2122 0.103 Uiso 0.368(9) 1 calc PR B 2
H22E H 0.3072 0.4711 0.2054 0.103 Uiso 0.368(9) 1 calc PR B 2
H22F H 0.2831 0.3977 0.1559 0.103 Uiso 0.368(9) 1 calc PR B 2
O17 O 0.2120(2) 0.2090(7) -0.0364(3) 0.100(3) Uiso 1 1 d . . .
H1AA H 0.2011 0.2360 -0.0179 0.120 Uiso 1 1 d R . .
H1AB H 0.1968 0.2113 -0.0715 0.120 Uiso 1 1 d R . .
Cl1 Cl 0.0327(2) -0.1359(7) -0.2549(3) 0.660(16) Uiso 1 1 d R . .
H01 H 0.0000 0.0194 -0.2500 0.792 Uiso 1 2 d SR . .
C01 C 0.0205(2) -0.0126(7) -0.2494(3) 0.146(13) Uiso 0.50 1 d 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'
F F 0.0171 0.0103 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O10 Cr O12 88.2(3) .
O10 Cr O15 92.0(2) .
O12 Cr O15 92.9(3) .
O10 Cr O13 94.2(3) .
O12 Cr O13 177.6(3) .
O15 Cr O13 87.2(2) .
O10 Cr O14 176.4(2) .
O12 Cr O14 90.5(3) .
O15 Cr O14 84.6(2) .
O13 Cr O14 87.1(3) .
O10 Cr N2 89.3(3) .
O12 Cr N2 99.6(3) .
O15 Cr N2 167.5(3) .
O13 Cr N2 80.3(3) .
O14 Cr N2 94.3(3) .
O10 Cr Tb1 86.3(2) .
O12 Cr Tb1 135.9(2) .
O15 Cr Tb1 43.72(16) .
O13 Cr Tb1 44.60(15) .
O14 Cr Tb1 92.23(17) .
N2 Cr Tb1 124.0(2) .
O10 Cr Tb2 132.49(18) .
O12 Cr Tb2 83.1(2) .
O15 Cr Tb2 42.31(16) .
O13 Cr Tb2 95.33(17) .
O14 Cr Tb2 43.93(16) .
N2 Cr Tb2 138.2(2) .
Tb1 Cr Tb2 69.20(3) .
O1 Tb1 O16 148.9(2) .
O1 Tb1 O2 72.0(3) .
O16 Tb1 O2 90.3(2) .
O1 Tb1 O3 72.7(3) .
O16 Tb1 O3 105.6(2) .
O2 Tb1 O3 133.9(2) .
O1 Tb1 O15 137.4(3) .
O16 Tb1 O15 69.05(19) .
O2 Tb1 O15 146.5(2) .
O3 Tb1 O15 78.6(2) .
O1 Tb1 O4 78.2(3) .
O16 Tb1 O4 72.1(2) .
O2 Tb1 O4 72.5(2) .
O3 Tb1 O4 72.0(2) .
O15 Tb1 O4 121.6(2) .
O1 Tb1 O9 70.7(3) .
O16 Tb1 O9 140.4(2) .
O2 Tb1 O9 111.0(2) .
O3 Tb1 O9 83.6(2) .
O15 Tb1 O9 75.6(2) .
O4 Tb1 O9 145.0(2) .
O1 Tb1 O13 121.6(3) .
O16 Tb1 O13 78.6(2) .
O2 Tb1 O13 81.0(2) .
O3 Tb1 O13 143.9(2) .
O15 Tb1 O13 69.46(18) .
O4 Tb1 O13 139.9(2) .
O9 Tb1 O13 72.7(2) .
O1 Tb1 Cr 134.6(2) .
O16 Tb1 Cr 75.98(14) .
O2 Tb1 Cr 116.27(17) .
O3 Tb1 Cr 109.55(17) .
O15 Tb1 Cr 34.84(11) .
O4 Tb1 Cr 146.95(19) .
O9 Tb1 Cr 64.79(16) .
O13 Tb1 Cr 35.47(14) .
O1 Tb1 Tb2 157.8(2) .
O16 Tb1 Tb2 34.86(14) .
O2 Tb1 Tb2 124.2(2) .
O3 Tb1 Tb2 85.40(19) .
O15 Tb1 Tb2 35.78(12) .
O4 Tb1 Tb2 91.82(19) .
O9 Tb1 Tb2 111.26(17) .
O13 Tb1 Tb2 78.53(15) .
Cr Tb1 Tb2 56.23(3) .
O8 Tb2 O16 88.5(2) .
O8 Tb2 O11 106.7(3) .
O16 Tb2 O11 140.4(2) .
O8 Tb2 O5 141.5(2) .
O16 Tb2 O5 104.5(2) .
O11 Tb2 O5 86.2(2) .
O8 Tb2 O15 140.1(2) .
O16 Tb2 O15 68.83(19) .
O11 Tb2 O15 76.9(2) .
O5 Tb2 O15 77.57(19) .
O8 Tb2 O6 78.4(2) .
O16 Tb2 O6 70.9(2) .
O11 Tb2 O6 147.1(2) .
O5 Tb2 O6 72.4(2) .
O15 Tb2 O6 120.5(2) .
O8 Tb2 O7 72.6(3) .
O16 Tb2 O7 143.5(2) .
O11 Tb2 O7 75.8(3) .
O5 Tb2 O7 76.0(3) .
O15 Tb2 O7 142.9(2) .
O6 Tb2 O7 74.9(3) .
O8 Tb2 O14 75.3(2) .
O16 Tb2 O14 74.6(2) .
O11 Tb2 O14 74.4(2) .
O5 Tb2 O14 142.8(2) .
O15 Tb2 O14 67.37(19) .
O6 Tb2 O14 136.7(2) .
O7 Tb2 O14 126.9(2) .
O8 Tb2 Cr 110.19(17) .
O16 Tb2 Cr 74.53(13) .
O11 Tb2 Cr 65.96(17) .
O5 Tb2 Cr 108.17(15) .
O15 Tb2 Cr 33.66(12) .
O6 Tb2 Cr 144.11(19) .
O7 Tb2 Cr 140.91(19) .
O14 Tb2 Cr 34.89(15) .
O8 Tb2 Tb1 121.05(18) .
O16 Tb2 Tb1 34.78(14) .
O11 Tb2 Tb1 112.28(18) .
O5 Tb2 Tb1 84.19(18) .
O15 Tb2 Tb1 35.63(13) .
O6 Tb2 Tb1 90.6(2) .
O7 Tb2 Tb1 158.22(19) .
O14 Tb2 Tb1 74.71(15) .
Cr Tb2 Tb1 54.57(3) .
C101 O1 Tb1 146.2(13) .
C102 O2 Tb1 134.4(8) .
C103 O3 Tb1 134.0(7) .
C104 O4 Tb1 133.8(8) .
C105 O5 Tb2 134.2(6) .
C106 O6 Tb2 132.7(6) .
C107 O7 Tb2 134.2(7) .
C108 O8 Tb2 135.8(6) .
C9 O9 Tb1 137.2(7) .
C9 O10 Cr 125.4(7) .
C11 O11 Tb2 135.2(6) .
C11 O12 Cr 128.9(6) .
C14 O13 Cr 114.7(5) .
C14 O13 Tb1 144.7(5) .
Cr O13 Tb1 99.9(2) .
C24 O14 Cr 125.5(6) .
C24 O14 Tb2 133.2(6) .
Cr O14 Tb2 101.2(2) .
Cr O15 Tb1 101.4(2) .
Cr O15 Tb2 104.0(2) .
Tb1 O15 Tb2 108.58(19) .
Tb1 O16 Tb2 110.4(2) .
C31 N1 C23 122.0(10) .
C21 N2 C13 118.6(7) .
C21 N2 Cr 131.7(6) .
C13 N2 Cr 109.4(6) .
F4 C2 F6 109.4(9) .
F4 C2 F6A 116.5(14) .
F6 C2 F6A 46.4(10) .
F4 C2 F5 109.3(9) .
F6 C2 F5 107.8(8) .
F6A C2 F5 62.2(11) .
F4 C2 F4A 33.4(11) .
F6 C2 F4A 127.9(15) .
F6A C2 F4A 106.9(10) .
F5 C2 F4A 76.7(12) .
F4 C2 F5A 70.7(11) .
F6 C2 F5A 59.9(10) .
F6A C2 F5A 104.2(9) .
F5 C2 F5A 165.3(12) .
F4A C2 F5A 104.0(9) .
F4 C2 C102 115.5(12) .
F6 C2 C102 118.4(12) .
F6A C2 C102 127.7(14) .
F5 C2 C102 95.0(12) .
F4A C2 C102 112.6(15) .
F5A C2 C102 98.2(14) .
F9A C3 F7A 109.4(10) .
F9A C3 F7 48.8(13) .
F7A C3 F7 109.0(18) .
F9A C3 F8A 107.7(10) .
F7A C3 F8A 107.9(10) .
F7 C3 F8A 61.3(12) .
F9A C3 F9 130.6(16) .
F7A C3 F9 28.9(13) .
F7 C3 F9 106.6(9) .
F8A C3 F9 81.5(13) .
F9A C3 F8 59.1(13) .
F7A C3 F8 78.0(14) .
F7 C3 F8 105.7(8) .
F8A C3 F8 166.7(13) .
F9 C3 F8 106.2(9) .
F9A C3 C103 119.9(15) .
F7A C3 C103 124.7(16) .
F7 C3 C103 121.6(12) .
F8A C3 C103 80.4(15) .
F9 C3 C103 109.5(11) .
F8 C3 C103 106.3(12) .
F13A C5 F13 117.2(14) .
F13A C5 F15A 109.1(9) .
F13 C5 F15A 28.4(10) .
F13A C5 F15 62.7(8) .
F13 C5 F15 106.7(8) .
F15A C5 F15 129.5(12) .
F13A C5 F14A 107.5(8) .
F13 C5 F14A 76.8(10) .
F15A C5 F14A 105.1(8) .
F15 C5 F14A 46.3(8) .
F13A C5 F14 39.3(9) .
F13 C5 F14 105.9(8) .
F15A C5 F14 83.5(11) .
F15 C5 F14 102.0(7) .
F14A C5 F14 145.0(9) .
F13A C5 C105 122.1(11) .
F13 C5 C105 117.8(10) .
F15A C5 C105 110.4(11) .
F15 C5 C105 115.1(9) .
F14A C5 C105 100.9(10) .
F14 C5 C105 107.8(10) .
F17 C6 F17A 120.9(16) .
F17 C6 F16 109.5(9) .
F17A C6 F16 35.0(13) .
F17 C6 F18 107.7(8) .
F17A C6 F18 71.6(13) .
F16 C6 F18 106.6(8) .
F17 C6 F16A 66.9(11) .
F17A C6 F16A 106.8(9) .
F16 C6 F16A 136.4(13) .
F18 C6 F16A 44.3(12) .
F17 C6 F18A 37.0(11) .
F17A C6 F18A 105.8(10) .
F16 C6 F18A 79.5(14) .
F18 C6 F18A 139.0(13) .
F16A C6 F18A 103.4(8) .
F17 C6 C106 115.9(10) .
F17A C6 C106 119.6(13) .
F16 C6 C106 107.4(11) .
F18 C6 C106 109.5(10) .
F16A C6 C106 112.9(13) .
F18A C6 C106 106.9(14) .
F23A C8 F24A 108.8(9) .
F23A C8 F23 29.1(10) .
F24A C8 F23 82.9(10) .
F23A C8 F22 130.4(13) .
F24A C8 F22 24.0(10) .
F23 C8 F22 106.5(8) .
F23A C8 F24 82.2(10) .
F24A C8 F24 119.8(15) .
F23 C8 F24 106.5(8) .
F22 C8 F24 107.8(8) .
F23A C8 F22A 107.3(8) .
F24A C8 F22A 105.6(9) .
F23 C8 F22A 128.6(12) .
F22 C8 F22A 87.4(12) .
F24 C8 F22A 25.6(9) .
F23A C8 C108 110.4(12) .
F24A C8 C108 115.5(12) .
F23 C8 C108 112.4(10) .
F22 C8 C108 108.7(11) .
F24 C8 C108 114.5(11) .
F22A C8 C108 108.8(11) .
O9 C9 O10 125.8(10) .
O9 C9 C10 118.7(11) .
O10 C9 C10 115.5(10) .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
O11 C11 O12 126.1(8) .
O11 C11 C12 116.5(11) .
O12 C11 C12 117.3(10) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C18 C13 N2 123.4(9) .
C18 C13 C14 121.5(9) .
N2 C13 C14 115.0(8) .
O13 C14 C15 125.9(9) .
O13 C14 C13 116.7(8) .
C15 C14 C13 117.3(9) .
C14 C15 C16 120.2(11) .
C14 C15 H15A 119.5 .
C16 C15 H15A 120.3 .
C17 C16 C15 123.9(12) .
C17 C16 H16A 117.6 .
C15 C16 H16A 118.5 .
C16 C17 C18 119.2(10) .
C16 C17 H17A 120.6 .
C18 C17 H17A 120.1 .
C13 C18 C17 117.9(10) .
C13 C18 C19 117.4(10) .
C17 C18 C19 124.7(10) .
C20 C19 C18 118.2(10) .
C20 C19 H19A 121.2 .
C18 C19 H19A 120.7 .
C19 C20 C21 122.3(10) .
C19 C20 H20A 118.6 .
C21 C20 H20A 119.1 .
N2 C21 C20 119.7(8) .
N2 C21 C22A 116(2) .
C20 C21 C22A 121(2) .
N2 C21 C22 121.5(13) .
C20 C21 C22 118.5(13) .
C22A C21 C22 23(2) .
N1 C23 C28 119.6(10) .
N1 C23 C24 119.0(9) .
C28 C23 C24 121.4(11) .
O14 C24 C25 124.2(10) .
O14 C24 C23 119.3(9) .
C25 C24 C23 116.5(9) .
C24 C25 C26 121.3(11) .
C24 C25 H25A 116.8 .
C26 C25 H25A 121.8 .
C27 C26 C25 121.5(13) .
C27 C26 H26A 120.3 .
C25 C26 H26A 118.2 .
C26 C27 C28 121.5(13) .
C26 C27 H27A 119.8 .
C28 C27 H27A 118.6 .
C27 C28 C29 125.8(13) .
C27 C28 C23 117.5(12) .
C29 C28 C23 116.6(13) .
C30 C29 C28 121.9(13) .
C30 C29 H29A 118.4 .
C28 C29 H29A 119.7 .
C29 C30 C31 119.7(13) .
C29 C30 H30A 120.9 .
C31 C30 H30A 118.5 .
N1 C31 C30 120.1(12) .
N1 C31 C32 115.3(11) .
C30 C31 C32 124.1(12) .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C102 C51 C101 120.4(13) .
C102 C51 H51A 117.7 .
C101 C51 H51A 121.7 .
C103 C52 C104 117.4(13) .
C103 C52 H52A 122.3 .
C104 C52 H52A 119.7 .
C106 C53 C105 122.8(8) .
C106 C53 H53A 118.7 .
C105 C53 H53A 118.5 .
C107 C54 C108 123.7(11) .
C107 C54 H54A 119.2 .
C108 C54 H54A 117.0 .
O1 C101 C1 136(2) .
O1 C101 C51 114.2(15) .
C1 C101 C51 108.5(16) .
O1 C101 F3A 151.5(18) .
C1 C101 F3A 44.8(8) .
C51 C101 F3A 67.6(14) .
O2 C102 C2 122.9(14) .
O2 C102 C51 120.9(14) .
C2 C102 C51 110.7(14) .
O3 C103 C52 127.6(11) .
O3 C103 C3 122.0(11) .
C52 C103 C3 109.8(12) .
O3 C103 F8A 117.7(14) .
C52 C103 F8A 92.4(13) .
C3 C103 F8A 45.9(7) .
O4 C104 C52 126.9(11) .
O4 C104 C4 116.3(12) .
C52 C104 C4 116.1(13) .
O5 C105 C53 127.2(8) .
O5 C105 C5 116.2(8) .
C53 C105 C5 116.4(8) .
O6 C106 C53 127.6(9) .
O6 C106 C6 113.5(9) .
C53 C106 C6 118.8(8) .
O7 C107 C54 126.9(10) .
O7 C107 C7A 113.6(13) .
C54 C107 C7A 119.5(14) .
O7 C107 C7 118.7(13) .
C54 C107 C7 114.3(13) .
C7A C107 C7 6.2(11) .
O8 C108 C54 124.7(10) .
O8 C108 C8 113.6(9) .
C54 C108 C8 121.6(11) .
F3 C1 F2 107.1(8) .
F3 C1 F1 106.9(9) .
F2 C1 F1 104.7(8) .
F3 C1 C101 107.2(13) .
F2 C1 C101 122.7(14) .
F1 C1 C101 107.4(11) .
C3 F8A C103 53.7(9) .
F10 C4 F11 110.2(10) .
F10 C4 F12 108.3(9) .
F11 C4 F12 108.0(9) .
F10 C4 C104 106.3(15) .
F11 C4 C104 110.1(15) .
F12 C4 C104 114.0(14) .
F19 C7 F21 106.1(10) .
F19 C7 F20 106.5(9) .
F21 C7 F20 106.5(9) .
F19 C7 C107 110.6(15) .
F21 C7 C107 111.0(14) .
F20 C7 C107 115.7(15) .
F20A C7A F21A 107.8(10) .
F20A C7A F19A 107.5(10) .
F21A C7A F19A 107.2(10) .
F20A C7A C107 112.7(17) .
F21A C7A C107 107.6(17) .
F19A C7A C107 113.8(16) .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C22A H22D 109.5 .
C21 C22A H22E 109.5 .
H22D C22A H22E 109.5 .
C21 C22A H22F 109.5 .
H22D C22A H22F 109.5 .
H22E C22A H22F 109.5 .
H1AA O17 H1AB 107.7 .
C01 C01 Cl1 108.4 2_554
C01 C01 H01 27.9 2_554
Cl1 C01 H01 136.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr O10 1.952(7) .
Cr O12 1.955(7) .
Cr O15 1.966(5) .
Cr O13 1.987(6) .
Cr O14 2.006(6) .
Cr N2 2.096(8) .
Cr Tb1 3.3724(17) .
Cr Tb2 3.4402(17) .
Tb1 O1 2.354(8) .
Tb1 O16 2.354(6) .
Tb1 O2 2.364(7) .
Tb1 O3 2.368(6) .
Tb1 O15 2.378(5) .
Tb1 O4 2.382(6) .
Tb1 O9 2.385(6) .
Tb1 O13 2.404(5) .
Tb1 Tb2 3.8689(14) .
Tb2 O8 2.338(6) .
Tb2 O16 2.359(6) .
Tb2 O11 2.359(7) .
Tb2 O5 2.363(6) .
Tb2 O15 2.387(5) .
Tb2 O6 2.398(6) .
Tb2 O7 2.403(7) .
Tb2 O14 2.433(6) .
O1 C101 1.032(19) .
O2 C102 1.184(16) .
O3 C103 1.191(14) .
O4 C104 1.246(16) .
O5 C105 1.250(11) .
O6 C106 1.272(11) .
O7 C107 1.229(14) .
O8 C108 1.238(13) .
O9 C9 1.242(13) .
O10 C9 1.281(13) .
O11 C11 1.265(12) .
O12 C11 1.265(12) .
O13 C14 1.336(10) .
O14 C24 1.307(10) .
N1 C31 1.352(13) .
N1 C23 1.386(14) .
N2 C21 1.343(11) .
N2 C13 1.421(12) .
C2 F4 1.315(9) .
C2 F6 1.327(9) .
C2 F6A 1.332(9) .
C2 F5 1.336(9) .
C2 F4A 1.342(10) .
C2 F5A 1.370(9) .
C2 C102 1.487(9) .
C3 F9A 1.321(10) .
C3 F7A 1.323(10) .
C3 F7 1.329(9) .
C3 F8A 1.339(10) .
C3 F9 1.341(9) .
C3 F8 1.355(9) .
C3 C103 1.504(9) .
C5 F13A 1.310(9) .
C5 F13 1.327(9) .
C5 F15A 1.339(9) .
C5 F15 1.350(8) .
C5 F14A 1.356(9) .
C5 F14 1.371(9) .
C5 C105 1.508(8) .
C6 F17 1.307(8) .
C6 F17A 1.329(9) .
C6 F16 1.337(9) .
C6 F18 1.350(9) .
C6 F16A 1.350(9) .
C6 F18A 1.365(9) .
C6 C106 1.508(9) .
C8 F23A 1.314(9) .
C8 F24A 1.333(9) .
C8 F23 1.336(9) .
C8 F22 1.336(9) .
C8 F24 1.338(8) .
C8 F22A 1.358(9) .
C8 C108 1.504(8) .
C9 C10 1.502(15) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.502(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C18 1.387(12) .
C13 C14 1.429(13) .
C14 C15 1.357(14) .
C15 C16 1.386(15) .
C15 H15A 0.9327 .
C16 C17 1.308(16) .
C16 H16A 0.9313 .
C17 C18 1.422(16) .
C17 H17A 0.9321 .
C18 C19 1.444(15) .
C19 C20 1.386(16) .
C19 H19A 0.9326 .
C20 C21 1.433(12) .
C20 H20A 0.9322 .
C21 C22A 1.487(10) .
C21 C22 1.488(9) .
C23 C28 1.427(15) .
C23 C24 1.432(15) .
C24 C25 1.353(14) .
C25 C26 1.443(17) .
C25 H25A 0.9312 .
C26 C27 1.288(18) .
C26 H26A 0.9328 .
C27 C28 1.402(18) .
C27 H27A 0.9324 .
C28 C29 1.420(18) .
C29 C30 1.37(2) .
C29 H29A 0.9320 .
C30 C31 1.394(17) .
C30 H30A 0.9314 .
C31 C32 1.496(18) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C51 C102 1.56(2) .
C51 C101 1.68(3) .
C51 H51A 0.9334 .
C52 C103 1.47(2) .
C52 C104 1.49(2) .
C52 H52A 0.9330 .
C53 C106 1.366(14) .
C53 C105 1.393(14) .
C53 H53A 0.9328 .
C54 C107 1.347(19) .
C54 C108 1.460(18) .
C54 H54A 0.9328 .
C101 C1 1.495(7) .
C101 F3A 1.86(4) .
C103 F8A 1.84(3) .
C104 C4 1.501(7) .
C107 C7A 1.497(9) .
C107 C7 1.504(9) .
C1 F3 1.329(9) .
C1 F2 1.331(9) .
C1 F1 1.350(9) .
C4 F10 1.313(9) .
C4 F11 1.321(9) .
C4 F12 1.328(9) .
C7 F19 1.336(10) .
C7 F21 1.338(10) .
C7 F20 1.341(9) .
C7A F20A 1.329(10) .
C7A F21A 1.333(10) .
C7A F19A 1.334(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C22A H22D 0.9600 .
C22A H22E 0.9600 .
C22A H22F 0.9600 .
O17 H1AA 0.8513 .
O17 H1AB 0.8524 .
Cl1 C01 1.7244 .
C01 C01 1.599(16) 2_554
C01 H01 0.9046 .
