#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:56:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178674 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/85/4078545.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_4078545
loop_
_publ_author_name
'Sanden, Tanja'
'Gamer, Michael T.'
'Fagin, Anatoly A.'
'Chudakova, Valentina A.'
'Konchenko, Sergey N.'
'Fedushkin, Igor L.'
'Roesky, Peter W.'
_publ_section_title
;
 Synthesis of Unsupported Ln--Ga Bonds by Salt Metathesis and Ga--Ga Bond
 Reduction
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4331
_journal_paper_doi               10.1021/om300309b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C108 H152 Dy Ga2 I N4 O9'
_chemical_formula_weight         2079.18
_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                 122.187(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.875(7)
_cell_length_b                   20.805(3)
_cell_length_c                   25.246(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     20392(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2862
_diffrn_reflns_av_sigmaI/netI    0.2646
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            85256
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.8428
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         19935
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                8757
_reflns_number_total             19935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300309b_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4078545
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
Dy1 Dy -0.070834(7) -0.160522(15) -0.073843(14) 0.02701(8) Uani 1 1 d .
Ga1 Ga -0.140160(15) -0.51040(3) -0.02851(3) 0.02258(18) Uani 1 1 d .
Ga2 Ga -0.202455(15) -0.48595(3) -0.06741(3) 0.02412(18) Uani 1 1 d .
I1 I -0.036534(11) -0.05418(2) -0.10503(2) 0.03913(13) Uani 1 1 d .
N1 N -0.13317(10) -0.5880(2) -0.06273(19) 0.0203(13) Uani 1 1 d .
N2 N -0.11149(10) -0.5476(2) 0.0522(2) 0.0240(13) Uani 1 1 d .
N3 N -0.23003(10) -0.4320(2) -0.13941(19) 0.0212(13) Uani 1 1 d .
N4 N -0.24468(11) -0.5132(2) -0.0762(2) 0.0256(14) Uani 1 1 d .
O1 O -0.08989(10) -0.2333(2) -0.04933(19) 0.0424(13) Uani 1 1 d U
O2 O -0.12472(9) -0.1058(2) -0.11326(17) 0.0321(12) Uani 1 1 d .
O3 O -0.06582(9) -0.09706(19) 0.00978(17) 0.0325(12) Uani 1 1 d .
O4 O -0.01455(9) -0.18139(19) 0.01694(18) 0.0354(13) Uani 1 1 d .
O5 O -0.04432(9) -0.2446(2) -0.10112(19) 0.0363(13) Uani 1 1 d .
O6 O -0.10706(9) -0.1778(2) -0.18679(17) 0.0352(13) Uani 1 1 d .
C1 C -0.11328(13) -0.6299(3) -0.0138(3) 0.0234(17) Uani 1 1 d .
C2 C -0.10240(12) -0.6092(3) 0.0460(2) 0.0225(16) Uani 1 1 d .
C3 C -0.08306(13) -0.6618(3) 0.0908(3) 0.0292(17) Uani 1 1 d .
C4 C -0.08408(13) -0.7140(3) 0.0520(3) 0.0222(16) Uani 1 1 d .
C5 C -0.10172(14) -0.6957(3) -0.0127(3) 0.0274(18) Uani 1 1 d .
C6 C -0.10233(13) -0.7390(3) -0.0537(3) 0.0251(17) Uani 1 1 d .
H6A H -0.1133 -0.7288 -0.0969 0.030 Uiso 1 1 calc R
C7 C -0.08601(13) -0.8005(3) -0.0304(3) 0.0254(17) Uani 1 1 d .
H7A H -0.0867 -0.8306 -0.0594 0.031 Uiso 1 1 calc R
C8 C -0.06981(14) -0.8175(3) 0.0302(3) 0.0329(19) Uani 1 1 d .
H8A H -0.0594 -0.8586 0.0433 0.039 Uiso 1 1 calc R
C9 C -0.06841(14) -0.7733(3) 0.0747(3) 0.0340(18) Uani 1 1 d .
C10 C -0.05127(15) -0.7829(3) 0.1413(3) 0.038(2) Uani 1 1 d .
H10C H -0.0403 -0.8226 0.1596 0.046 Uiso 1 1 calc R
C11 C -0.05104(15) -0.7345(4) 0.1776(3) 0.045(2) Uani 1 1 d .
H11C H -0.0401 -0.7419 0.2213 0.055 Uiso 1 1 calc R
C12 C -0.06672(14) -0.6717(3) 0.1532(3) 0.0345(19) Uani 1 1 d .
H12C H -0.0655 -0.6388 0.1804 0.041 Uiso 1 1 calc R
C13 C -0.13773(13) -0.5996(3) -0.1225(3) 0.0229(16) Uani 1 1 d .
C14 C -0.11180(13) -0.5856(3) -0.1334(3) 0.0261(17) Uani 1 1 d .
C15 C -0.11728(16) -0.5986(3) -0.1930(3) 0.0376(18) Uani 1 1 d .
H15A H -0.0996 -0.5900 -0.2010 0.045 Uiso 1 1 calc R
C16 C -0.14815(16) -0.6236(3) -0.2394(3) 0.045(2) Uani 1 1 d .
H16A H -0.1518 -0.6310 -0.2796 0.053 Uiso 1 1 calc R
C17 C -0.17402(16) -0.6382(3) -0.2293(3) 0.042(2) Uani 1 1 d .
H17A H -0.1950 -0.6562 -0.2621 0.051 Uiso 1 1 calc R
C18 C -0.16960(14) -0.6265(3) -0.1705(3) 0.0259(17) Uani 1 1 d .
C19 C -0.07803(14) -0.5557(3) -0.0829(3) 0.0322(17) Uani 1 1 d .
H19A H -0.0800 -0.5451 -0.0463 0.039 Uiso 1 1 calc R
C20 C -0.06998(15) -0.4935(3) -0.1053(3) 0.045(2) Uani 1 1 d .
H20A H -0.0898 -0.4644 -0.1222 0.067 Uiso 1 1 calc R
H20B H -0.0653 -0.5036 -0.1380 0.067 Uiso 1 1 calc R
H20C H -0.0497 -0.4728 -0.0700 0.067 Uiso 1 1 calc R
C21 C -0.04740(15) -0.6032(3) -0.0603(3) 0.047(2) Uani 1 1 d .
H21A H -0.0518 -0.6424 -0.0441 0.071 Uiso 1 1 calc R
H21B H -0.0261 -0.5829 -0.0271 0.071 Uiso 1 1 calc R
H21C H -0.0450 -0.6141 -0.0955 0.071 Uiso 1 1 calc R
C22 C -0.19702(13) -0.6473(3) -0.1586(3) 0.0254(17) Uani 1 1 d .
H22A H -0.1890 -0.6350 -0.1146 0.030 Uiso 1 1 calc R
C23 C -0.23197(14) -0.6152(3) -0.2014(3) 0.0310(19) Uani 1 1 d .
H23A H -0.2297 -0.5686 -0.1945 0.046 Uiso 1 1 calc R
H23B H -0.2486 -0.6320 -0.1918 0.046 Uiso 1 1 calc R
H23C H -0.2400 -0.6244 -0.2451 0.046 Uiso 1 1 calc R
C24 C -0.20032(14) -0.7218(3) -0.1630(3) 0.0327(19) Uani 1 1 d .
H24A H -0.1785 -0.7412 -0.1305 0.049 Uiso 1 1 calc R
H24B H -0.2057 -0.7359 -0.2043 0.049 Uiso 1 1 calc R
H24C H -0.2188 -0.7353 -0.1569 0.049 Uiso 1 1 calc R
C25 C -0.09438(13) -0.5190(3) 0.1133(3) 0.0302(18) Uani 1 1 d .
C26 C -0.06345(15) -0.4857(4) 0.1352(3) 0.045(2) Uani 1 1 d .
C27 C -0.04873(17) -0.4565(4) 0.1938(3) 0.068(3) Uani 1 1 d .
H27A H -0.0280 -0.4329 0.2092 0.082 Uiso 1 1 calc R
C28 C -0.06259(17) -0.4601(4) 0.2301(3) 0.062(3) Uani 1 1 d .
H28A H -0.0513 -0.4406 0.2703 0.075 Uiso 1 1 calc R
C29 C -0.09248(16) -0.4917(3) 0.2078(3) 0.046(2) Uani 1 1 d .
H29A H -0.1024 -0.4935 0.2326 0.055 Uiso 1 1 calc R
C30 C -0.10964(15) -0.5223(3) 0.1487(3) 0.0342(19) Uani 1 1 d .
C31 C -0.04636(16) -0.4817(4) 0.0993(3) 0.065(3) Uani 1 1 d .
H31A H -0.0645 -0.4910 0.0546 0.078 Uiso 1 1 calc R
C32 C -0.01895(17) -0.5342(4) 0.1199(4) 0.087(3) Uani 1 1 d .
H32A H -0.0100 -0.5340 0.0922 0.131 Uiso 1 1 calc R
H32B H -0.0292 -0.5762 0.1177 0.131 Uiso 1 1 calc R
H32C H 0.0000 -0.5260 0.1630 0.131 Uiso 1 1 calc R
C33 C -0.03142(16) -0.4190(3) 0.0998(3) 0.074(3) Uani 1 1 d .
H33A H -0.0486 -0.3852 0.0888 0.112 Uiso 1 1 calc R
H33B H -0.0244 -0.4193 0.0692 0.112 Uiso 1 1 calc R
H33C H -0.0113 -0.4107 0.1416 0.112 Uiso 1 1 calc RD
C34 C -0.14423(14) -0.5534(3) 0.1243(3) 0.0367(19) Uani 1 1 d .
H34A H -0.1528 -0.5687 0.0808 0.044 Uiso 1 1 calc R
C35 C -0.14018(16) -0.6127(3) 0.1642(3) 0.052(2) Uani 1 1 d .
H35A H -0.1239 -0.6428 0.1638 0.078 Uiso 1 1 calc R
H35B H -0.1626 -0.6338 0.1467 0.078 Uiso 1 1 calc R
H35C H -0.1315 -0.5993 0.2073 0.078 Uiso 1 1 calc R
C36 C -0.16976(15) -0.5076(4) 0.1206(3) 0.055(3) Uani 1 1 d .
H36A H -0.1727 -0.4720 0.0926 0.082 Uiso 1 1 calc R
H36B H -0.1617 -0.4907 0.1624 0.082 Uiso 1 1 calc R
H36C H -0.1919 -0.5295 0.1042 0.082 Uiso 1 1 calc R
C37 C -0.26395(14) -0.4417(3) -0.1610(3) 0.0268(17) Uani 1 1 d .
C38 C -0.27211(14) -0.4843(3) -0.1281(3) 0.0254(16) Uani 1 1 d .
C39 C -0.30962(13) -0.4900(3) -0.1583(2) 0.0216(15) Uani 1 1 d .
C40 C -0.32324(13) -0.4460(3) -0.2107(3) 0.0243(16) Uani 1 1 d .
C41 C -0.29668(14) -0.4162(3) -0.2134(3) 0.0250(17) Uani 1 1 d .
C42 C -0.30555(14) -0.3735(3) -0.2611(3) 0.0295(18) Uani 1 1 d .
H42A H -0.2886 -0.3531 -0.2659 0.035 Uiso 1 1 calc R
C43 C -0.34092(15) -0.3614(3) -0.3026(3) 0.039(2) Uani 1 1 d .
H43A H -0.3472 -0.3310 -0.3351 0.047 Uiso 1 1 calc R
C44 C -0.36654(15) -0.3895(3) -0.2999(3) 0.039(2) Uani 1 1 d .
H44A H -0.3899 -0.3795 -0.3300 0.047 Uiso 1 1 calc R
C45 C -0.35797(14) -0.4354(3) -0.2502(3) 0.0304(18) Uani 1 1 d .
C46 C -0.38073(16) -0.4701(3) -0.2401(3) 0.041(2) Uani 1 1 d .
H46A H -0.4049 -0.4641 -0.2672 0.049 Uiso 1 1 calc R
C47 C -0.36840(14) -0.5129(3) -0.1913(3) 0.0340(18) Uani 1 1 d .
H47A H -0.3842 -0.5359 -0.1849 0.041 Uiso 1 1 calc R
C48 C -0.33269(14) -0.5234(3) -0.1505(3) 0.0330(18) Uani 1 1 d .
H48A H -0.3247 -0.5538 -0.1176 0.040 Uiso 1 1 calc R
C49 C -0.22201(14) -0.3747(3) -0.1606(3) 0.0269(17) Uani 1 1 d .
C50 C -0.22755(14) -0.3147(3) -0.1428(3) 0.0289(18) Uani 1 1 d .
C51 C -0.22253(14) -0.2596(3) -0.1685(3) 0.0339(19) Uani 1 1 d .
H51A H -0.2260 -0.2183 -0.1567 0.041 Uiso 1 1 calc R
C52 C -0.21264(14) -0.2649(3) -0.2108(3) 0.035(2) Uani 1 1 d .
H52A H -0.2103 -0.2269 -0.2291 0.042 Uiso 1 1 calc R
C53 C -0.20597(14) -0.3233(3) -0.2277(3) 0.0297(18) Uani 1 1 d .
H53A H -0.1984 -0.3257 -0.2560 0.036 Uiso 1 1 calc R
C54 C -0.21066(13) -0.3785(3) -0.2023(3) 0.0223(16) Uani 1 1 d .
C55 C -0.23742(14) -0.3073(3) -0.0931(3) 0.0329(18) Uani 1 1 d .
H55A H -0.2392 -0.3514 -0.0791 0.039 Uiso 1 1 calc R
C56 C -0.27298(15) -0.2746(4) -0.1220(3) 0.053(2) Uani 1 1 d .
H56A H -0.2787 -0.2701 -0.0899 0.080 Uiso 1 1 calc R
H56B H -0.2905 -0.3008 -0.1565 0.080 Uiso 1 1 calc R
H56C H -0.2722 -0.2319 -0.1377 0.080 Uiso 1 1 calc R
C57 C -0.21104(14) -0.2699(3) -0.0360(3) 0.0376(19) Uani 1 1 d .
H57A H -0.1893 -0.2937 -0.0143 0.056 Uiso 1 1 calc R
H57B H -0.2194 -0.2641 -0.0078 0.056 Uiso 1 1 calc R
H57C H -0.2074 -0.2278 -0.0489 0.056 Uiso 1 1 calc R
C58 C -0.20484(14) -0.4442(3) -0.2232(3) 0.0285(17) Uani 1 1 d .
H58A H -0.1975 -0.4747 -0.1876 0.034 Uiso 1 1 calc R
C59 C -0.17687(15) -0.4447(3) -0.2380(3) 0.044(2) Uani 1 1 d .
H59A H -0.1566 -0.4219 -0.2050 0.066 Uiso 1 1 calc R
H59B H -0.1853 -0.4232 -0.2782 0.066 Uiso 1 1 calc R
H59C H -0.1707 -0.4892 -0.2404 0.066 Uiso 1 1 calc R
C60 C -0.23882(17) -0.4697(3) -0.2784(3) 0.046(2) Uani 1 1 d .
H60A H -0.2351 -0.5124 -0.2902 0.069 Uiso 1 1 calc R
H60B H -0.2473 -0.4404 -0.3141 0.069 Uiso 1 1 calc R
H60C H -0.2559 -0.4727 -0.2664 0.069 Uiso 1 1 calc R
C61 C -0.24921(13) -0.5418(3) -0.0279(2) 0.0225(16) Uani 1 1 d .
C62 C -0.26073(13) -0.5050(3) 0.0032(2) 0.0219(16) Uani 1 1 d .
C63 C -0.26312(14) -0.5343(3) 0.0496(3) 0.0352(19) Uani 1 1 d .
H63A H -0.2709 -0.5098 0.0716 0.042 Uiso 1 1 calc R
C64 C -0.25465(15) -0.5977(3) 0.0651(3) 0.0363(19) Uani 1 1 d .
H64A H -0.2562 -0.6170 0.0977 0.044 Uiso 1 1 calc R
C65 C -0.24396(15) -0.6327(3) 0.0325(3) 0.040(2) Uani 1 1 d .
H65A H -0.2385 -0.6768 0.0426 0.048 Uiso 1 1 calc R
C66 C -0.24077(14) -0.6069(3) -0.0143(3) 0.0249(17) Uani 1 1 d .
C67 C -0.26861(15) -0.4324(3) -0.0085(3) 0.0343(18) Uani 1 1 d .
H67A H -0.2697 -0.4212 -0.0480 0.041 Uiso 1 1 calc R
C68 C -0.30341(15) -0.4156(3) -0.0179(3) 0.045(2) Uani 1 1 d .
H68A H -0.3082 -0.3698 -0.0282 0.067 Uiso 1 1 calc R
H68B H -0.3030 -0.4247 0.0206 0.067 Uiso 1 1 calc R
H68C H -0.3215 -0.4414 -0.0523 0.067 Uiso 1 1 calc R
C69 C -0.23981(16) -0.3929(3) 0.0439(3) 0.049(2) Uani 1 1 d .
H69A H -0.2449 -0.3470 0.0347 0.073 Uiso 1 1 calc R
H69B H -0.2180 -0.4030 0.0473 0.073 Uiso 1 1 calc R
H69C H -0.2379 -0.4031 0.0835 0.073 Uiso 1 1 calc R
C70 C -0.23172(14) -0.6495(3) -0.0511(3) 0.0329(18) Uani 1 1 d .
H70A H -0.2247 -0.6206 -0.0741 0.039 Uiso 1 1 calc R
C71 C -0.26366(16) -0.6861(3) -0.1009(3) 0.044(2) Uani 1 1 d .
H71A H -0.2809 -0.6556 -0.1306 0.066 Uiso 1 1 calc R
H71B H -0.2734 -0.7107 -0.0807 0.066 Uiso 1 1 calc R
H71C H -0.2572 -0.7157 -0.1232 0.066 Uiso 1 1 calc R
C72 C -0.20133(15) -0.6945(3) -0.0113(3) 0.040(2) Uani 1 1 d .
H72A H -0.1821 -0.6699 0.0223 0.061 Uiso 1 1 calc R
H72B H -0.1941 -0.7143 -0.0377 0.061 Uiso 1 1 calc R
H72C H -0.2083 -0.7281 0.0069 0.061 Uiso 1 1 calc R
C73 C -0.12601(14) -0.4271(3) -0.0470(3) 0.0309(18) Uani 1 1 d .
H73A H -0.1010 -0.4285 -0.0304 0.037 Uiso 1 1 calc R
H73B H -0.1382 -0.4215 -0.0929 0.037 Uiso 1 1 calc R
C74 C -0.13356(16) -0.3693(3) -0.0189(3) 0.044(2) Uani 1 1 d .
H74A H -0.1178 -0.3700 0.0272 0.053 Uiso 1 1 calc R
H74B H -0.1574 -0.3725 -0.0284 0.053 Uiso 1 1 calc R
C75 C -0.12912(16) -0.3036(3) -0.0454(3) 0.051(2) Uani 1 1 d .
H75A H -0.1412 -0.3064 -0.0915 0.062 Uiso 1 1 calc R
H75B H -0.1399 -0.2686 -0.0350 0.062 Uiso 1 1 calc R
C76 C -0.09464(16) -0.2888(3) -0.0209(3) 0.053(2) Uani 1 1 d U
H76A H -0.0833 -0.3262 -0.0267 0.064 Uiso 1 1 calc R
H76B H -0.0832 -0.2812 0.0247 0.064 Uiso 1 1 calc R
C77 C -0.13841(14) -0.0511(3) -0.1577(3) 0.0380(19) Uani 1 1 d .
H77A H -0.1262 -0.0109 -0.1367 0.046 Uiso 1 1 calc R
H77B H -0.1357 -0.0592 -0.1935 0.046 Uiso 1 1 calc R
C78 C -0.17506(15) -0.0466(4) -0.1790(3) 0.050(2) Uani 1 1 d .
H78A H -0.1895 -0.0670 -0.2206 0.060 Uiso 1 1 calc R
H78B H -0.1820 -0.0011 -0.1823 0.060 Uiso 1 1 calc R
C79 C -0.17937(15) -0.0810(4) -0.1314(3) 0.051(2) Uani 1 1 d .
H79A H -0.1841 -0.0498 -0.1072 0.062 Uiso 1 1 calc R
H79B H -0.1989 -0.1116 -0.1522 0.062 Uiso 1 1 calc R
C80 C -0.14720(15) -0.1154(4) -0.0899(3) 0.056(2) Uani 1 1 d .
H80A H -0.1362 -0.0986 -0.0467 0.068 Uiso 1 1 calc R
H80B H -0.1518 -0.1618 -0.0894 0.068 Uiso 1 1 calc R
C81 C -0.06564(16) -0.0275(3) 0.0164(3) 0.041(2) Uani 1 1 d .
H81A H -0.0887 -0.0094 -0.0137 0.049 Uiso 1 1 calc R
H81B H -0.0486 -0.0076 0.0088 0.049 Uiso 1 1 calc R
C82 C -0.05613(17) -0.0158(3) 0.0819(3) 0.049(2) Uani 1 1 d .
H82A H -0.0658 0.0253 0.0855 0.059 Uiso 1 1 calc R
H82B H -0.0308 -0.0154 0.1112 0.059 Uiso 1 1 calc R
C83 C -0.07220(16) -0.0719(3) 0.0938(3) 0.048(2) Uani 1 1 d .
H83A H -0.0971 -0.0650 0.0755 0.057 Uiso 1 1 calc R
H83B H -0.0609 -0.0806 0.1391 0.057 Uiso 1 1 calc R
C84 C -0.06594(15) -0.1252(2) 0.0613(2) 0.042(2) Uani 1 1 d .
H84A H -0.0435 -0.1461 0.0903 0.050 Uiso 1 1 calc RD
H84B H -0.0844 -0.1579 0.0462 0.050 Uiso 1 1 calc R
C85 C -0.00446(17) -0.2422(3) 0.0495(3) 0.046(2) Uani 1 1 d .
H85A H -0.0044 -0.2762 0.0222 0.056 Uiso 1 1 calc R
H85B H -0.0207 -0.2548 0.0622 0.056 Uiso 1 1 calc R
C86 C 0.03220(17) -0.2328(3) 0.1079(3) 0.052(2) Uani 1 1 d .
H86A H 0.0356 -0.2580 0.1441 0.063 Uiso 1 1 calc R
H86B H 0.0502 -0.2447 0.0993 0.063 Uiso 1 1 calc R
C87 C 0.03202(16) -0.1613(4) 0.1186(3) 0.057(3) Uani 1 1 d .
H87A H 0.0206 -0.1517 0.1417 0.068 Uiso 1 1 calc R
H87B H 0.0558 -0.1440 0.1423 0.068 Uiso 1 1 calc R
C88 C 0.01212(15) -0.1339(3) 0.0541(3) 0.045(2) Uani 1 1 d .
H88A H 0.0017 -0.0921 0.0540 0.054 Uiso 1 1 calc R
H88B H 0.0272 -0.1274 0.0375 0.054 Uiso 1 1 calc R
C89 C -0.01284(15) -0.2422(3) -0.1000(3) 0.047(2) Uani 1 1 d .
H89A H 0.0067 -0.2318 -0.0574 0.056 Uiso 1 1 calc R
H89B H -0.0142 -0.2091 -0.1294 0.056 Uiso 1 1 calc R
C90 C -0.00834(16) -0.3071(3) -0.1192(3) 0.053(2) Uani 1 1 d .
H90A H 0.0071 -0.3338 -0.0822 0.063 Uiso 1 1 calc R
H90B H 0.0015 -0.3039 -0.1458 0.063 Uiso 1 1 calc R
C91 C -0.04403(15) -0.3354(4) -0.1556(3) 0.048(2) Uani 1 1 d .
H91A H -0.0567 -0.3213 -0.1998 0.057 Uiso 1 1 calc R
H91B H -0.0434 -0.3830 -0.1539 0.057 Uiso 1 1 calc R
C92 C -0.05965(15) -0.3081(3) -0.1210(3) 0.041(2) Uani 1 1 d .
H92A H -0.0850 -0.3050 -0.1488 0.049 Uiso 1 1 calc R
H92B H -0.0540 -0.3351 -0.0844 0.049 Uiso 1 1 calc R
C93 C -0.09780(15) -0.1741(3) -0.2332(3) 0.039(2) Uani 1 1 d .
H93A H -0.0771 -0.2003 -0.2204 0.046 Uiso 1 1 calc R
H93B H -0.0931 -0.1291 -0.2391 0.046 Uiso 1 1 calc R
C94 C -0.12886(17) -0.2004(3) -0.2932(3) 0.045(2) Uani 1 1 d .
H94A H -0.1439 -0.1651 -0.3203 0.054 Uiso 1 1 calc R
H94B H -0.1216 -0.2267 -0.3168 0.054 Uiso 1 1 calc R
C95 C -0.14712(16) -0.2411(3) -0.2698(3) 0.043(2) Uani 1 1 d .
H95A H -0.1720 -0.2446 -0.3020 0.052 Uiso 1 1 calc R
H95B H -0.1371 -0.2848 -0.2585 0.052 Uiso 1 1 calc R
C96 C -0.14140(14) -0.2061(3) -0.2143(3) 0.0359(19) Uani 1 1 d .
H96A H -0.1590 -0.1722 -0.2265 0.043 Uiso 1 1 calc R
H96B H -0.1422 -0.2358 -0.1845 0.043 Uiso 1 1 calc R
O1S O -0.13499(19) 0.0517(4) 0.0000(3) 0.135(2) Uani 1 1 d U
O2S O -0.09762(10) -0.8022(2) -0.3586(2) 0.135(2) Uani 1 1 d DU
O3S O 0.0000 -0.0304(6) 0.2500 0.153(3) Uani 1 2 d SU
O4S O 0.0000 -0.1944(3) 0.2500 0.153(3) Uani 1 2 d SDU
C1S C -0.1563(2) 0.0919(5) -0.0494(4) 0.103(2) Uani 1 1 d U
H1SA H -0.1789 0.0709 -0.0766 0.124 Uiso 1 1 calc R
H1SB H -0.1460 0.1001 -0.0747 0.124 Uiso 1 1 calc R
C2S C -0.1611(2) 0.1548(5) -0.0249(4) 0.085(2) Uani 1 1 d U
H2SA H -0.1451 0.1880 -0.0228 0.102 Uiso 1 1 calc R
H2SB H -0.1850 0.1706 -0.0518 0.102 Uiso 1 1 calc R
C3S C -0.1533(2) 0.1383(5) 0.0385(5) 0.119(3) Uani 1 1 d U
H3SA H -0.1395 0.1725 0.0689 0.143 Uiso 1 1 calc R
H3SB H -0.1747 0.1317 0.0383 0.143 Uiso 1 1 calc R
C4S C -0.1334(3) 0.0780(6) 0.0538(5) 0.122(3) Uani 1 1 d U
H4SA H -0.1090 0.0866 0.0867 0.146 Uiso 1 1 calc R
H4SB H -0.1426 0.0464 0.0705 0.146 Uiso 1 1 calc R
C5S C -0.11474(15) -0.8192(2) -0.3283(3) 0.103(2) Uani 1 1 d DU
H5SA H -0.1034 -0.8574 -0.3018 0.124 Uiso 1 1 calc R
H5SB H -0.1388 -0.8312 -0.3602 0.124 Uiso 1 1 calc R
C6S C -0.1152(2) -0.7663(4) -0.2878(4) 0.085(2) Uani 1 1 d DU
H6SA H -0.0922 -0.7540 -0.2521 0.102 Uiso 1 1 calc R
H6SB H -0.1317 -0.7735 -0.2743 0.102 Uiso 1 1 calc R
C7S C -0.12912(13) -0.7220(2) -0.3458(3) 0.119(3) Uani 1 1 d DU
H7SA H -0.1546 -0.7225 -0.3703 0.143 Uiso 1 1 calc R
H7SB H -0.1213 -0.6773 -0.3322 0.143 Uiso 1 1 calc R
C8S C -0.11582(17) -0.7459(3) -0.3865(3) 0.122(3) Uani 1 1 d DU
H8SA H -0.1353 -0.7545 -0.4297 0.146 Uiso 1 1 calc R
H8SB H -0.1006 -0.7133 -0.3882 0.146 Uiso 1 1 calc R
C9S C -0.0246(2) 0.0105(5) 0.2512(4) 0.106(2) Uani 1 1 d U
H9SA H -0.0288 -0.0043 0.2839 0.127 Uiso 1 1 calc R
H9SB H -0.0467 0.0088 0.2103 0.127 Uiso 1 1 calc R
C10S C -0.0113(3) 0.0780(6) 0.2648(6) 0.173(4) Uani 1 1 d U
H10A H 0.0026 0.0866 0.3103 0.207 Uiso 1 1 calc R
H10B H -0.0303 0.1097 0.2442 0.207 Uiso 1 1 calc R
C11S C -0.01138(19) -0.22855(17) 0.19450(16) 0.106(2) Uani 1 1 d DU
H11A H 0.0057 -0.2272 0.1819 0.127 Uiso 1 1 calc R
H11B H -0.0338 -0.2123 0.1598 0.127 Uiso 1 1 calc RD
C12S C -0.01458(14) -0.2960(2) 0.21513(11) 0.173(4) Uani 1 1 d DU
H12A H -0.0109 -0.3296 0.1915 0.207 Uiso 1 1 calc RD
H12B H -0.0374 -0.3024 0.2099 0.207 Uiso 1 1 calc R
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O1 Dy1 O3 89.86(16) . .
O1 Dy1 O2 87.97(15) . .
O3 Dy1 O2 72.44(13) . .
O1 Dy1 O4 89.59(15) . .
O3 Dy1 O4 73.13(14) . .
O2 Dy1 O4 145.49(14) . .
O1 Dy1 O5 84.82(16) . .
O3 Dy1 O5 144.99(12) . .
O2 Dy1 O5 141.57(12) . .
O4 Dy1 O5 72.26(13) . .
O1 Dy1 O6 96.39(15) . .
O3 Dy1 O6 142.75(13) . .
O2 Dy1 O6 71.14(14) . .
O4 Dy1 O6 143.26(15) . .
O5 Dy1 O6 72.25(13) . .
O1 Dy1 I1 175.73(11) . .
O3 Dy1 I1 90.40(10) . .
O2 Dy1 I1 96.17(10) . .
O4 Dy1 I1 86.41(10) . .
O5 Dy1 I1 92.53(10) . .
O6 Dy1 I1 85.96(10) . .
N2 Ga1 N1 87.36(19) . .
N2 Ga1 C73 118.6(2) . .
N1 Ga1 C73 118.0(2) . .
N2 Ga1 Ga2 119.40(15) . .
N1 Ga1 Ga2 114.56(12) . .
C73 Ga1 Ga2 100.12(17) . .
N4 Ga2 N3 87.02(19) . .
N4 Ga2 Ga1 148.13(14) . .
N3 Ga2 Ga1 121.43(15) . .
C1 N1 C13 119.4(5) . .
C1 N1 Ga1 108.3(4) . .
C13 N1 Ga1 130.2(4) . .
C2 N2 C25 118.8(4) . .
C2 N2 Ga1 109.5(3) . .
C25 N2 Ga1 130.6(4) . .
C37 N3 C49 116.0(4) . .
C37 N3 Ga2 109.2(4) . .
C49 N3 Ga2 131.8(3) . .
C38 N4 C61 120.3(5) . .
C38 N4 Ga2 109.6(4) . .
C61 N4 Ga2 127.3(3) . .
C76 O1 Dy1 165.7(4) . .
C80 O2 C77 107.9(5) . .
C80 O2 Dy1 124.3(4) . .
C77 O2 Dy1 127.2(4) . .
C84 O3 C81 107.7(5) . .
C84 O3 Dy1 122.1(3) . .
C81 O3 Dy1 129.9(4) . .
C85 O4 C88 108.8(4) . .
C85 O4 Dy1 123.7(3) . .
C88 O4 Dy1 126.6(3) . .
C89 O5 C92 109.7(5) . .
C89 O5 Dy1 128.4(4) . .
C92 O5 Dy1 121.9(4) . .
C93 O6 C96 110.1(4) . .
C93 O6 Dy1 128.8(3) . .
C96 O6 Dy1 120.3(4) . .
C2 C1 N1 117.4(5) . .
C2 C1 C5 110.8(5) . .
N1 C1 C5 131.7(5) . .
N2 C2 C1 117.2(5) . .
N2 C2 C3 133.9(5) . .
C1 C2 C3 108.9(5) . .
C12 C3 C4 118.2(6) . .
C12 C3 C2 137.5(6) . .
C4 C3 C2 104.4(5) . .
C9 C4 C5 124.0(6) . .
C9 C4 C3 124.4(5) . .
C5 C4 C3 111.5(5) . .
C6 C5 C4 117.4(5) . .
C6 C5 C1 138.1(6) . .
C4 C5 C1 104.4(5) . .
C5 C6 C7 118.9(5) . .
C8 C7 C6 123.2(6) . .
C7 C8 C9 119.6(6) . .
C4 C9 C8 116.9(6) . .
C4 C9 C10 116.4(6) . .
C8 C9 C10 126.7(6) . .
C11 C10 C9 119.2(6) . .
C10 C11 C12 123.6(6) . .
C3 C12 C11 118.1(6) . .
C14 C13 C18 120.8(6) . .
C14 C13 N1 121.1(5) . .
C18 C13 N1 118.1(5) . .
C13 C14 C15 119.2(5) . .
C13 C14 C19 121.1(6) . .
C15 C14 C19 119.7(6) . .
C16 C15 C14 119.9(7) . .
C15 C16 C17 121.8(7) . .
C16 C17 C18 120.3(6) . .
C17 C18 C13 118.1(6) . .
C17 C18 C22 119.6(5) . .
C13 C18 C22 122.1(5) . .
C14 C19 C20 111.9(5) . .
C14 C19 C21 111.4(5) . .
C20 C19 C21 108.8(5) . .
C18 C22 C23 114.1(5) . .
C18 C22 C24 109.4(5) . .
C23 C22 C24 111.1(4) . .
C26 C25 C30 121.1(6) . .
C26 C25 N2 119.3(6) . .
C30 C25 N2 119.5(5) . .
C27 C26 C25 116.7(7) . .
C27 C26 C31 120.6(6) . .
C25 C26 C31 122.7(6) . .
C28 C27 C26 123.5(7) . .
C29 C28 C27 118.7(7) . .
C28 C29 C30 122.2(7) . .
C25 C30 C29 117.7(6) . .
C25 C30 C34 122.3(5) . .
C29 C30 C34 119.9(6) . .
C33 C31 C26 116.0(7) . .
C33 C31 C32 109.6(6) . .
C26 C31 C32 111.0(7) . .
C36 C34 C30 112.1(6) . .
C36 C34 C35 112.0(6) . .
C30 C34 C35 110.0(5) . .
N3 C37 C38 117.8(5) . .
N3 C37 C41 135.0(6) . .
C38 C37 C41 107.2(5) . .
N4 C38 C37 116.4(5) . .
N4 C38 C39 132.9(6) . .
C37 C38 C39 110.7(5) . .
C48 C39 C40 117.6(5) . .
C48 C39 C38 138.5(5) . .
C40 C39 C38 103.9(5) . .
C45 C40 C41 126.5(6) . .
C45 C40 C39 122.3(6) . .
C41 C40 C39 111.2(5) . .
C42 C41 C40 118.1(5) . .
C42 C41 C37 134.8(6) . .
C40 C41 C37 107.1(5) . .
C41 C42 C43 117.1(6) . .
C44 C43 C42 125.0(6) . .
C43 C44 C45 119.2(5) . .
C40 C45 C46 118.3(6) . .
C40 C45 C44 114.1(6) . .
C46 C45 C44 127.6(5) . .
C47 C46 C45 120.5(5) . .
C46 C47 C48 121.1(6) . .
C39 C48 C47 120.3(6) . .
C50 C49 C54 119.7(6) . .
C50 C49 N3 120.0(6) . .
C54 C49 N3 120.2(5) . .
C49 C50 C51 118.9(6) . .
C49 C50 C55 121.9(6) . .
C51 C50 C55 119.1(6) . .
C52 C51 C50 120.1(6) . .
C51 C52 C53 122.3(6) . .
C52 C53 C54 118.2(6) . .
C53 C54 C49 120.7(6) . .
C53 C54 C58 118.6(6) . .
C49 C54 C58 120.7(5) . .
C57 C55 C56 109.2(5) . .
C57 C55 C50 113.1(5) . .
C56 C55 C50 110.6(5) . .
C59 C58 C60 111.0(5) . .
C59 C58 C54 114.5(5) . .
C60 C58 C54 110.0(5) . .
C62 C61 C66 122.2(6) . .
C62 C61 N4 120.9(5) . .
C66 C61 N4 116.9(6) . .
C63 C62 C61 117.7(6) . .
C63 C62 C67 118.7(6) . .
C61 C62 C67 123.5(6) . .
C64 C63 C62 122.1(7) . .
C65 C64 C63 118.4(7) . .
C64 C65 C66 123.1(6) . .
C65 C66 C61 116.6(6) . .
C65 C66 C70 119.6(6) . .
C61 C66 C70 123.6(6) . .
C69 C67 C68 111.4(5) . .
C69 C67 C62 110.9(5) . .
C68 C67 C62 111.9(5) . .
C66 C70 C72 114.4(5) . .
C66 C70 C71 110.2(5) . .
C72 C70 C71 111.9(5) . .
C74 C73 Ga1 113.2(5) . .
C73 C74 C75 111.8(6) . .
C76 C75 C74 112.0(6) . .
C75 C76 O1 113.2(6) . .
C78 C77 O2 105.5(5) . .
C77 C78 C79 106.9(5) . .
C80 C79 C78 107.0(6) . .
O2 C80 C79 107.9(6) . .
O3 C81 C82 105.8(5) . .
C81 C82 C83 102.1(5) . .
C82 C83 C84 102.1(6) . .
O3 C84 C83 106.9(4) . .
O4 C85 C86 106.7(5) . .
C87 C86 C85 100.8(5) . .
C88 C87 C86 103.9(6) . .
O4 C88 C87 105.0(5) . .
O5 C89 C90 106.0(5) . .
C89 C90 C91 105.0(6) . .
C92 C91 C90 101.4(5) . .
O5 C92 C91 104.6(6) . .
O6 C93 C94 105.2(5) . .
C95 C94 C93 103.4(5) . .
C96 C95 C94 103.8(5) . .
O6 C96 C95 104.6(5) . .
C1S O1S C4S 106.3(8) . .
C8S O2S C5S 97.4(5) . .
C9S O3S C9S 106.8(12) . 2
C11S O4S C11S 119.1(6) 2 .
O1S C1S C2S 110.0(8) . .
C3S C2S C1S 103.7(8) . .
C4S C3S C2S 103.8(9) . .
O1S C4S C3S 111.4(9) . .
O2S C5S C6S 113.5(5) . .
C5S C6S C7S 86.6(5) . .
C8S C7S C6S 109.4(5) . .
O2S C8S C7S 106.2(5) . .
O3S C9S C10S 109.5(10) . .
C9S C10S C10S 100.6(8) . 2
O4S C11S C12S 100.2(4) . .
C11S C12S C12S 101.9(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.005(5) .
Dy1 O3 2.395(4) .
Dy1 O2 2.404(4) .
Dy1 O4 2.409(3) .
Dy1 O5 2.430(4) .
Dy1 O6 2.444(4) .
Dy1 I1 3.0513(6) .
Ga1 N2 1.904(4) .
Ga1 N1 1.936(5) .
Ga1 C73 1.992(6) .
Ga1 Ga2 2.5298(10) .
Ga2 N4 1.915(5) .
Ga2 N3 1.927(4) .
N1 C1 1.386(7) .
N1 C13 1.428(8) .
N2 C2 1.381(7) .
N2 C25 1.435(7) .
N3 C37 1.362(7) .
N3 C49 1.433(8) .
N4 C38 1.381(6) .
N4 C61 1.466(8) .
O1 C76 1.437(8) .
O2 C80 1.449(8) .
O2 C77 1.481(7) .
O3 C84 1.429(6) .
O3 C81 1.456(7) .
O4 C85 1.445(7) .
O4 C88 1.460(7) .
O5 C89 1.430(8) .
O5 C92 1.453(7) .
O6 C93 1.445(8) .
O6 C96 1.464(7) .
C1 C2 1.382(8) .
C1 C5 1.463(8) .
C2 C3 1.481(8) .
C3 C12 1.353(8) .
C3 C4 1.447(9) .
C4 C9 1.388(8) .
C4 C5 1.435(8) .
C5 C6 1.360(8) .
C6 C7 1.441(8) .
C7 C8 1.345(8) .
C8 C9 1.425(9) .
C9 C10 1.442(8) .
C10 C11 1.358(9) .
C11 C12 1.459(9) .
C13 C14 1.388(8) .
C13 C18 1.426(7) .
C14 C15 1.414(9) .
C14 C19 1.520(7) .
C15 C16 1.371(8) .
C16 C17 1.375(10) .
C17 C18 1.408(9) .
C18 C22 1.503(9) .
C19 C20 1.535(9) .
C19 C21 1.556(8) .
C22 C23 1.529(7) .
C22 C24 1.557(8) .
C25 C26 1.401(8) .
C25 C30 1.402(9) .
C26 C27 1.395(9) .
C26 C31 1.483(10) .
C27 C28 1.369(11) .
C28 C29 1.344(9) .
C29 C30 1.413(9) .
C30 C34 1.508(8) .
C31 C33 1.472(10) .
C31 C32 1.532(11) .
C34 C36 1.473(9) .
C34 C35 1.541(9) .
C37 C38 1.396(9) .
C37 C41 1.473(7) .
C38 C39 1.469(7) .
C39 C48 1.365(8) .
C39 C40 1.447(8) .
C40 C45 1.374(7) .
C40 C41 1.401(8) .
C41 C42 1.371(8) .
C42 C43 1.409(8) .
C43 C44 1.347(9) .
C44 C45 1.454(9) .
C45 C46 1.400(9) .
C46 C47 1.375(9) .
C47 C48 1.412(7) .
C49 C50 1.394(8) .
C49 C54 1.403(9) .
C50 C51 1.395(9) .
C50 C55 1.552(9) .
C51 C52 1.368(10) .
C52 C53 1.375(9) .
C53 C54 1.388(8) .
C54 C58 1.539(8) .
C55 C57 1.514(8) .
C55 C56 1.546(8) .
C58 C59 1.515(9) .
C58 C60 1.530(8) .
C61 C62 1.389(8) .
C61 C66 1.400(8) .
C62 C63 1.375(9) .
C62 C67 1.544(8) .
C63 C64 1.373(8) .
C64 C65 1.371(9) .
C65 C66 1.373(9) .
C66 C70 1.494(9) .
C67 C69 1.520(8) .
C67 C68 1.524(9) .
C70 C72 1.529(8) .
C70 C71 1.532(8) .
C73 C74 1.526(9) .
C74 C75 1.582(9) .
C75 C76 1.391(9) .
C77 C78 1.470(8) .
C78 C79 1.500(10) .
C79 C80 1.463(8) .
C81 C82 1.489(9) .
C82 C83 1.494(9) .
C83 C84 1.495(9) .
C85 C86 1.548(8) .
C86 C87 1.513(10) .
C87 C88 1.491(9) .
C89 C90 1.487(9) .
C90 C91 1.506(9) .
C91 C92 1.505(10) .
C93 C94 1.524(8) .
C94 C95 1.513(10) .
C95 C96 1.473(9) .
O1S C1S 1.382(11) .
O1S C4S 1.429(12) .
O2S C8S 1.392(4) .
O2S C5S 1.404(5) .
O3S C9S 1.428(11) .
O3S C9S 1.428(11) 2
O4S C11S 1.400(4) 2
O4S C11S 1.400(4) .
C1S C2S 1.513(13) .
C2S C3S 1.483(13) .
C3S C4S 1.476(14) .
C5S C6S 1.510(10) .
C6S C7S 1.549(10) .
C7S C8S 1.531(5) .
C9S C10S 1.496(14) .
C10S C10S 1.57(3) 2
C11S C12S 1.530(4) .
C12S C12S 1.543(4) 2
