#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104512.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_7104512
loop_
_publ_author_name
'Jin, Ping'
'Dalgarno, Scott J'
'Warren, John E'
'Teat, Simon J'
'Atwood, Jerry L'
_publ_section_title
;
 Enhanced control over metal composition in mixed Ga/Zn and Ga/Cu
 coordinated pyrogallol[4]arene nanocapsules.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3348
_journal_page_last               3350
_journal_paper_doi               10.1039/b822430g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C282 H335.5 Ga12 O111'
_chemical_formula_weight         6337.64
_chemical_name_common            'PgC4 Ga'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.668(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.922(3)
_cell_length_b                   27.515(4)
_cell_length_c                   30.147(3)
_cell_measurement_temperature    100(2)
_cell_volume                     20801(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  "'Apex II CCD camera on D8 diffractometer'"
_diffrn_measurement_method       "'omega rotation'"
_diffrn_radiation_monochromator  "'silicon 111'"
_diffrn_radiation_source         "'Station 9.8 Daresbury Laboratory'"
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            177148
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1(Bruker-Nonius-2004)
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6575
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2123
_refine_ls_number_reflns         49835
_refine_ls_number_restraints     631
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.416
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                27237
_reflns_number_total             49835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822430g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C282 H335.50 Ga12 O111'
_cod_database_code               7104512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ga1 Ga 0.843715(17) 0.671486(13) 0.184089(14) 0.04442(10) Uani 1 1 d . A .
O1 O 0.82046(10) 0.71347(8) 0.12931(9) 0.0472(6) Uani 1 1 d . . .
C1 C 1.03210(15) 0.64687(12) 0.28298(13) 0.0458(9) Uani 1 1 d . . .
Ga2 Ga 0.931047(17) 0.671951(13) -0.141939(14) 0.04385(10) Uani 1 1 d . . .
O2 O 1.13006(10) 0.37296(8) 0.15978(8) 0.0448(6) Uani 1 1 d . . .
C2 C 1.00144(16) 0.67828(12) 0.25069(13) 0.0470(9) Uani 1 1 d . . .
Ga3 Ga 0.845260(16) 0.701989(12) -0.062184(14) 0.04243(10) Uani 1 1 d . . .
O3 O 0.81379(9) 0.63938(8) -0.08763(8) 0.0427(6) Uani 1 1 d . . .
C3 C 0.94721(15) 0.66873(12) 0.23378(13) 0.0463(9) Uani 1 1 d . . .
Ga4 Ga 0.809791(16) 0.594604(13) -0.141029(14) 0.04227(10) Uani 1 1 d . . .
O4 O 0.87445(10) 0.79285(8) 0.04075(8) 0.0437(6) Uani 1 1 d . . .
C4 C 0.92197(15) 0.63023(12) 0.24950(13) 0.0466(9) Uani 1 1 d . A .
Ga5 Ga 0.851396(16) 0.751298(13) 0.086340(14) 0.04272(10) Uani 1 1 d . . .
O5 O 0.86758(10) 0.62461(9) 0.13790(9) 0.0488(6) Uani 1 1 d . . .
C5 C 0.95218(15) 0.59835(12) 0.28223(13) 0.0460(9) Uani 1 1 d D . .
Ga6 Ga 0.968904(17) 0.747156(13) 0.185059(14) 0.04376(10) Uani 1 1 d . . .
O6 O 0.87146(10) 0.76622(8) -0.03799(9) 0.0477(6) Uani 1 1 d . . .
C6 C 1.00694(15) 0.60779(12) 0.29734(12) 0.0452(9) Uani 1 1 d . A .
H6 H 1.0281 0.5859 0.3188 0.054 Uiso 1 1 calc R . .
O7 O 1.19794(10) 0.44461(8) 0.19393(9) 0.0479(6) Uani 1 1 d . . .
C7 C 0.9272(3) 0.5538(2) 0.2983(2) 0.0464(16) Uani 0.50 1 d PDU A 1
H7 H 0.8880 0.5607 0.2908 0.056 Uiso 0.50 1 calc PR A 1
O8 O 0.94297(12) 0.79464(10) 0.22541(9) 0.0573(7) Uani 1 1 d . . .
C8 C 0.93331(15) 0.50972(12) 0.26911(13) 0.0461(9) Uani 1 1 d D . .
O9 O 0.98895(11) 0.71595(9) -0.12478(9) 0.0549(7) Uani 1 1 d . . .
C9 C 0.90148(16) 0.50337(12) 0.22467(14) 0.0502(10) Uani 1 1 d . A .
O10 O 0.98458(10) 0.69662(8) 0.13890(9) 0.0482(6) Uani 1 1 d . . .
C10 C 0.90934(16) 0.46627(13) 0.19741(14) 0.0507(10) Uani 1 1 d . . .
O11 O 0.77210(10) 0.64821(9) 0.16883(9) 0.0508(6) Uani 1 1 d . . .
C11 C 0.94951(16) 0.43177(12) 0.21318(14) 0.0506(10) Uani 1 1 d . A .
O12 O 0.91727(10) 0.69884(8) 0.19972(8) 0.0463(6) Uani 1 1 d . . .
C12 C 0.98191(14) 0.43568(12) 0.25772(12) 0.0438(8) Uani 1 1 d D . .
O13 O 0.78442(10) 0.70744(8) -0.03454(8) 0.0451(6) Uani 1 1 d . . .
C13 C 0.97431(15) 0.47537(12) 0.28347(13) 0.0471(9) Uani 1 1 d . A .
H13 H 0.9983 0.4797 0.3127 0.057 Uiso 1 1 calc R . .
O14 O 0.78375(10) 0.73946(8) 0.04065(9) 0.0460(6) Uani 1 1 d . . .
C14 C 1.0267(3) 0.3992(2) 0.2740(2) 0.0464(16) Uani 0.50 1 d PDU A 1
H14 H 1.0127 0.3670 0.2609 0.056 Uiso 0.50 1 calc PR A 1
O15 O 0.71302(12) 0.41613(9) 0.10036(10) 0.0626(8) Uani 1 1 d . . .
H15 H 0.7398 0.4081 0.1212 0.075 Uiso 1 1 calc R . .
C15 C 1.07325(14) 0.41126(12) 0.25429(13) 0.0454(9) Uani 1 1 d D . .
O16 O 0.88607(12) 0.72429(9) -0.18273(10) 0.0596(7) Uani 1 1 d . . .
C16 C 1.08037(15) 0.38763(11) 0.21553(12) 0.0424(8) Uani 1 1 d . A .
O17 O 1.19366(11) 0.54053(9) 0.18632(9) 0.0537(7) Uani 1 1 d . . .
H17 H 1.2078 0.5149 0.1988 0.064 Uiso 1 1 calc R . .
C17 C 1.12282(15) 0.39832(11) 0.19785(12) 0.0425(9) Uani 1 1 d . . .
O18 O 0.79747(11) 0.73188(9) -0.11920(9) 0.0552(7) Uani 1 1 d . . .
C18 C 1.15967(14) 0.43481(11) 0.21620(12) 0.0408(8) Uani 1 1 d . A .
O19 O 1.10245(12) 0.68058(9) 0.20598(10) 0.0594(8) Uani 1 1 d . . .
H19 H 1.0895 0.6967 0.2242 0.071 Uiso 1 1 calc R . .
C19 C 1.15341(14) 0.45926(11) 0.25590(12) 0.0420(8) Uani 1 1 d D . .
O20 O 0.91710(10) 0.77244(8) 0.13009(8) 0.0433(6) Uani 1 1 d . . .
C20 C 1.11088(14) 0.44657(11) 0.27361(12) 0.0411(8) Uani 1 1 d . A .
H20 H 1.1071 0.4628 0.3004 0.049 Uiso 1 1 calc R . .
O21 O 1.04507(10) 0.35293(8) 0.19164(9) 0.0470(6) Uani 1 1 d . . .
C21 C 1.1923(3) 0.4996(2) 0.2769(2) 0.0419(15) Uani 0.50 1 d PDU A 1
H21 H 1.2248 0.4949 0.2653 0.050 Uiso 0.50 1 calc PR A 1
O22 O 1.01567(10) 0.79607(8) 0.17163(8) 0.0453(6) Uani 1 1 d . . .
C22 C 1.16911(14) 0.54892(12) 0.25961(12) 0.0432(8) Uani 1 1 d D . .
O23 O 0.81721(11) 0.81082(9) 0.10531(10) 0.0587(7) Uani 1 1 d . . .
C23 C 1.16932(15) 0.56434(12) 0.21542(13) 0.0441(8) Uani 1 1 d . A .
O24 O 0.88862(11) 0.66999(8) -0.00747(9) 0.0499(6) Uani 1 1 d . . .
C24 C 1.14448(16) 0.60784(13) 0.19878(13) 0.0498(9) Uani 1 1 d . . .
O25 O 0.72946(11) 0.47292(9) -0.10996(10) 0.0584(7) Uani 1 1 d . . .
H25 H 0.7205 0.4984 -0.1254 0.070 Uiso 1 1 calc R . .
C25 C 1.12176(15) 0.63735(12) 0.22602(13) 0.0474(9) Uani 1 1 d . A .
O26 O 0.82306(12) 0.72199(10) 0.22480(10) 0.0585(7) Uani 1 1 d . . .
C26 C 1.12045(15) 0.62335(11) 0.26996(13) 0.0447(9) Uani 1 1 d . . .
O27 O 1.11955(11) 0.78570(9) 0.19411(10) 0.0562(7) Uani 1 1 d . . .
H27 H 1.1340 0.7610 0.2085 0.067 Uiso 1 1 calc R . .
C27 C 1.14375(14) 0.57794(11) 0.28528(13) 0.0441(9) Uani 1 1 d . A .
H1 H 1.1419 0.5667 0.3146 0.053 Uiso 1 1 calc R . .
O28 O 0.90482(10) 0.70098(8) -0.09081(9) 0.0469(6) Uani 1 1 d . C .
C28 C 1.09269(15) 0.65397(12) 0.29809(13) 0.0455(9) Uani 1 1 d . A .
H28 H 1.0994 0.6885 0.2909 0.055 Uiso 1 1 calc R . .
O29 O 0.95225(12) 0.39553(9) 0.18261(10) 0.0617(8) Uani 1 1 d . . .
H29 H 0.9767 0.3761 0.1947 0.074 Uiso 1 1 calc R A .
C29 C 0.9437(3) 0.5451(3) 0.3504(3) 0.0552(17) Uani 0.50 1 d PDU A 1
H29A H 0.9807 0.5327 0.3593 0.066 Uiso 0.50 1 calc PR A 1
H29B H 0.9428 0.5764 0.3665 0.066 Uiso 0.50 1 calc PR A 1
O30 O 1.14310(12) 0.61942(10) 0.15345(10) 0.0618(8) Uani 1 1 d . A .
H30 H 1.1272 0.6460 0.1465 0.074 Uiso 1 1 calc R . .
C30 C 0.9066(4) 0.5086(3) 0.3652(3) 0.076(2) Uani 0.50 1 d PDU A 1
H30A H 0.9060 0.4783 0.3474 0.091 Uiso 0.50 1 calc PR A 1
H30B H 0.8699 0.5221 0.3573 0.091 Uiso 0.50 1 calc PR A 1
O31 O 1.25040(15) 0.63874(16) 0.14321(13) 0.0943(12) Uani 1 1 d . . .
C31 C 0.9223(5) 0.4960(4) 0.4168(3) 0.094(2) Uani 0.50 1 d PDU A 1
H31A H 0.8914 0.4818 0.4258 0.113 Uiso 0.50 1 calc PR A 1
H31B H 0.9334 0.5258 0.4351 0.113 Uiso 0.50 1 calc PR A 1
O32 O 0.69866(13) 0.38185(10) 0.01321(11) 0.0717(9) Uani 1 1 d . . .
H32 H 0.7206 0.3647 0.0040 0.086 Uiso 1 1 calc R . .
C32 C 0.9694(5) 0.4587(4) 0.4261(4) 0.109(4) Uani 0.50 1 d PDU A 1
H32A H 0.9923 0.4654 0.4055 0.164 Uiso 0.50 1 calc PR A 1
H32B H 0.9550 0.4257 0.4206 0.164 Uiso 0.50 1 calc PR A 1
H32C H 0.9902 0.4617 0.4580 0.164 Uiso 0.50 1 calc PR A 1
O33 O 0.76030(11) 0.64734(10) -0.17905(9) 0.0589(7) Uani 1 1 d . . .
C33 C 0.9387(7) 0.5410(5) 0.4492(4) 0.123(4) Uani 0.50 1 d PDU A 2
H33A H 0.9600 0.5358 0.4807 0.185 Uiso 0.50 1 calc PR A 2
H33B H 0.9014 0.5466 0.4493 0.185 Uiso 0.50 1 calc PR A 2
H33C H 0.9524 0.5695 0.4362 0.185 Uiso 0.50 1 calc PR A 2
O34 O 0.88656(10) 0.69377(8) 0.07209(9) 0.0464(6) Uani 1 1 d . . .
C34 C 1.0455(3) 0.3925(3) 0.3259(3) 0.0529(16) Uani 0.50 1 d PDU A 1
H34A H 1.0765 0.3702 0.3332 0.064 Uiso 0.50 1 calc PR A 1
H34B H 1.0571 0.4242 0.3405 0.064 Uiso 0.50 1 calc PR A 1
O35 O 0.85893(11) 0.53265(9) 0.20516(10) 0.0595(8) Uani 1 1 d . . .
H35 H 0.8563 0.5548 0.2236 0.071 Uiso 1 1 calc R A .
C35 C 1.0014(4) 0.3720(4) 0.3450(3) 0.071(2) Uani 0.50 1 d PDU A 1
H35A H 0.9925 0.3387 0.3328 0.085 Uiso 0.50 1 calc PR A 1
H35B H 0.9691 0.3923 0.3346 0.085 Uiso 0.50 1 calc PR A 1
O36 O 0.86354(11) 0.55010(9) -0.10006(9) 0.0532(7) Uani 1 1 d . . .
C36 C 1.0175(5) 0.3701(5) 0.3980(4) 0.101(3) Uani 0.50 1 d PDU A 1
H36A H 1.0254 0.4033 0.4106 0.121 Uiso 0.50 1 calc PR A 1
H36B H 0.9879 0.3567 0.4094 0.121 Uiso 0.50 1 calc PR A 1
O37 O 0.75144(10) 0.56575(8) -0.12319(9) 0.0495(6) Uani 1 1 d . . .
C37 C 1.0674(6) 0.3377(6) 0.4137(5) 0.134(4) Uani 0.50 1 d PDU A 1
H37A H 1.0653 0.3107 0.3922 0.202 Uiso 0.50 1 calc PR A 1
H37B H 1.0693 0.3249 0.4444 0.202 Uiso 0.50 1 calc PR A 1
H37C H 1.0994 0.3570 0.4144 0.202 Uiso 0.50 1 calc PR A 1
O38 O 1.02155(10) 0.71832(8) 0.23340(9) 0.0498(7) Uani 1 1 d . . .
C38 C 1.0800(3) 0.3519(3) 0.3440(3) 0.0546(18) Uani 0.50 1 d PDU A 2
H38A H 1.0591 0.3215 0.3379 0.065 Uiso 0.50 1 calc PR A 2
H38B H 1.1062 0.3511 0.3251 0.065 Uiso 0.50 1 calc PR A 2
O39 O 1.15709(13) 0.54388(10) 0.08642(11) 0.0683(8) Uani 1 1 d . . .
C39 C 1.1107(4) 0.3523(4) 0.3945(3) 0.083(3) Uani 0.50 1 d PDU A 2
H39A H 1.1353 0.3805 0.3999 0.099 Uiso 0.50 1 calc PR A 2
H39B H 1.1328 0.3225 0.4010 0.099 Uiso 0.50 1 calc PR A 2
C40 C 1.2099(3) 0.4956(2) 0.3290(2) 0.0469(15) Uani 0.50 1 d PDU A 1
H40A H 1.1793 0.5031 0.3419 0.056 Uiso 0.50 1 calc PR A 1
H40B H 1.2212 0.4618 0.3376 0.056 Uiso 0.50 1 calc PR A 1
O41 O 0.74713(13) 0.39501(10) -0.05610(11) 0.0686(8) Uani 1 1 d . . .
H41 H 0.7502 0.3727 -0.0366 0.082 Uiso 1 1 calc R . .
C41 C 1.2555(3) 0.5297(3) 0.3496(3) 0.0524(17) Uani 0.50 1 d PDU A 1
H41A H 1.2796 0.5307 0.3289 0.063 Uiso 0.50 1 calc PR A 1
H41B H 1.2406 0.5628 0.3502 0.063 Uiso 0.50 1 calc PR A 1
C42 C 1.2884(4) 0.5179(4) 0.3973(3) 0.067(2) Uani 0.50 1 d PDU A 1
H42A H 1.3055 0.4856 0.3976 0.080 Uiso 0.50 1 calc PR A 1
H42B H 1.3167 0.5425 0.4077 0.080 Uiso 0.50 1 calc PR A 1
O43 O 1.06952(13) 0.68680(12) 0.10353(11) 0.0727(9) Uani 1 1 d . . .
C43 C 1.2509(5) 0.5178(5) 0.4279(4) 0.108(4) Uani 0.50 1 d PDU A 1
H43A H 1.2332 0.5494 0.4262 0.161 Uiso 0.50 1 calc PR A 1
H43B H 1.2710 0.5115 0.4596 0.161 Uiso 0.50 1 calc PR A 1
H43C H 1.2241 0.4923 0.4179 0.161 Uiso 0.50 1 calc PR A 1
O44 O 0.82568(12) 0.54007(10) 0.10275(10) 0.0647(8) Uani 1 1 d . . .
C44 C 1.2678(4) 0.5329(3) 0.4021(3) 0.0481(19) Uani 0.50 1 d PDU A 2
H44A H 1.2352 0.5459 0.4092 0.058 Uiso 0.50 1 calc PR A 2
H44B H 1.2976 0.5555 0.4147 0.058 Uiso 0.50 1 calc PR A 2
C45 C 1.2810(3) 0.4808(3) 0.4236(2) 0.0502(19) Uani 0.50 1 d PDU A 2
H45A H 1.2695 0.4561 0.3996 0.075 Uiso 0.50 1 calc PR A 2
H45B H 1.2622 0.4758 0.4476 0.075 Uiso 0.50 1 calc PR A 2
H45C H 1.3195 0.4779 0.4368 0.075 Uiso 0.50 1 calc PR A 2
O46 O 0.88028(11) 0.46117(9) 0.15224(9) 0.0586(8) Uani 1 1 d . A .
H46 H 0.8582 0.4840 0.1454 0.070 Uiso 1 1 calc R . .
C46 C 1.11407(16) 0.64858(13) 0.34998(13) 0.0494(9) Uani 1 1 d . . .
H46A H 1.0925 0.6694 0.3651 0.059 Uiso 1 1 calc R A .
H46B H 1.1087 0.6145 0.3583 0.059 Uiso 1 1 calc R . .
O47 O 0.80971(13) 0.37948(11) 0.13525(13) 0.0782(10) Uani 1 1 d . . .
C47 C 1.17196(16) 0.66130(13) 0.36899(14) 0.0528(10) Uani 1 1 d . A .
H47A H 1.1776 0.6955 0.3611 0.063 Uiso 1 1 calc R . .
H47B H 1.1939 0.6404 0.3542 0.063 Uiso 1 1 calc R . .
O48 O 0.92874(17) 0.40487(14) 0.08383(14) 0.1027(13) Uani 1 1 d . . .
C48 C 1.1912(2) 0.65512(16) 0.42117(15) 0.0654(12) Uani 1 1 d . . .
H48A H 1.1700 0.6768 0.4360 0.079 Uiso 1 1 calc R A .
H48B H 1.1843 0.6213 0.4291 0.079 Uiso 1 1 calc R . .
C49 C 1.2487(2) 0.66596(16) 0.44020(16) 0.0719(14) Uani 1 1 d . A .
H49A H 1.2701 0.6446 0.4259 0.108 Uiso 1 1 calc R . .
H49B H 1.2583 0.6605 0.4734 0.108 Uiso 1 1 calc R . .
H49C H 1.2557 0.6999 0.4338 0.108 Uiso 1 1 calc R . .
C50 C 0.95001(15) 0.84564(11) 0.03869(12) 0.0426(9) Uani 1 1 d . . .
C51 C 0.92337(14) 0.81391(11) 0.06149(13) 0.0424(8) Uani 1 1 d . . .
O52 O 1.19080(12) 0.72086(10) 0.17954(11) 0.0687(9) Uani 1 1 d . . .
H52 H 1.2132 0.7032 0.1714 0.082 Uiso 1 1 calc R . .
C52 C 0.94568(14) 0.80183(11) 0.10646(13) 0.0441(9) Uani 1 1 d . . .
C53 C 0.99627(15) 0.81569(11) 0.12955(12) 0.0430(9) Uani 1 1 d . . .
O54 O 1.0851(2) 0.5419(3) -0.00188(19) 0.086(2) Uani 0.50 1 d P . .
C54 C 1.02417(15) 0.84787(11) 0.10819(12) 0.0437(9) Uani 1 1 d . . .
C55 C 1.00005(15) 0.86176(11) 0.06294(13) 0.0474(9) Uani 1 1 d . . .
H55 H 1.0189 0.8833 0.0481 0.057 Uiso 1 1 calc R . .
C56 C 1.08038(15) 0.86474(12) 0.13255(13) 0.0472(9) Uani 1 1 d . . .
H56 H 1.0824 0.8635 0.1661 0.057 Uiso 1 1 calc R . .
O57 O 1.0037(7) 0.5946(5) 0.1285(5) 0.089(5) Uani 0.25 1 d P B 2
C57 C 1.12200(15) 0.82983(12) 0.12492(14) 0.0474(9) Uani 1 1 d . . .
C58 C 1.13830(16) 0.79221(13) 0.15526(14) 0.0521(10) Uani 1 1 d . . .
C59 C 1.17638(16) 0.75875(14) 0.14902(16) 0.0563(11) Uani 1 1 d . . .
C60 C 1.19868(17) 0.76269(14) 0.11228(16) 0.0585(11) Uani 1 1 d . C .
C61 C 1.18459(16) 0.80136(14) 0.08112(14) 0.0562(11) Uani 1 1 d D . .
C62 C 1.14545(15) 0.83367(13) 0.08871(14) 0.0508(10) Uani 1 1 d . C .
H62 H 1.1346 0.8596 0.0677 0.061 Uiso 1 1 calc R . .
O63 O 1.09169(13) 0.69879(9) -0.11301(11) 0.0715(9) Uani 1 1 d . . .
H63 H 1.0667 0.7152 -0.1294 0.086 Uiso 1 1 calc R . .
C63 C 1.2115(6) 0.8030(4) 0.0421(5) 0.060(3) Uani 0.25 1 d PDU C 1
O64 O 1.17526(17) 0.65719(10) -0.05337(13) 0.0953(13) Uani 1 1 d . C .
H64 H 1.2022 0.6492 -0.0327 0.114 Uiso 1 1 calc R . .
C64 C 1.17846(16) 0.77815(13) -0.00021(14) 0.0524(10) Uani 1 1 d D . .
C65 C 1.19226(19) 0.73004(15) -0.01094(16) 0.0646(12) Uani 1 1 d . C .
C66 C 1.1620(2) 0.70513(14) -0.04683(17) 0.0685(13) Uani 1 1 d . . .
C67 C 1.11911(19) 0.72668(13) -0.07704(16) 0.0603(11) Uani 1 1 d . C .
C68 C 1.10451(16) 0.77443(12) -0.06948(14) 0.0518(10) Uani 1 1 d D . .
C69 C 1.13444(16) 0.79837(12) -0.03022(14) 0.0515(10) Uani 1 1 d . C .
H69 H 1.1238 0.8302 -0.0240 0.062 Uiso 1 1 calc R . .
C70 C 1.0576(3) 0.7997(2) -0.1019(3) 0.0512(17) Uani 0.50 1 d PDU C 1
H70 H 1.0507 0.7800 -0.1307 0.061 Uiso 0.50 1 calc PR C 1
C71 C 1.00736(15) 0.79413(11) -0.08566(12) 0.0445(9) Uani 1 1 d D . .
C72 C 0.97722(16) 0.75176(12) -0.09691(13) 0.0480(9) Uani 1 1 d . C .
C73 C 0.93342(15) 0.74409(11) -0.07987(13) 0.0473(9) Uani 1 1 d . . .
C74 C 0.91632(15) 0.77764(11) -0.05232(13) 0.0458(9) Uani 1 1 d . C .
C75 C 0.94460(15) 0.82212(11) -0.04235(12) 0.0432(9) Uani 1 1 d . . .
C76 C 0.98951(15) 0.82775(11) -0.05858(12) 0.0448(9) Uani 1 1 d . C .
H76 H 1.0097 0.8567 -0.0506 0.054 Uiso 1 1 calc R . .
C77 C 0.92598(15) 0.85826(11) -0.01105(12) 0.0438(9) Uani 1 1 d . C .
H77 H 0.8865 0.8540 -0.0167 0.053 Uiso 1 1 calc R . .
C78 C 1.09138(16) 0.91815(12) 0.12207(14) 0.0509(10) Uani 1 1 d . . .
H78A H 1.1287 0.9262 0.1381 0.061 Uiso 1 1 calc R . .
H78B H 1.0878 0.9215 0.0887 0.061 Uiso 1 1 calc R . .
C79 C 1.05498(17) 0.95439(13) 0.13608(15) 0.0583(11) Uani 1 1 d . . .
H79A H 1.0535 0.9470 0.1679 0.070 Uiso 1 1 calc R . .
H79B H 1.0186 0.9501 0.1160 0.070 Uiso 1 1 calc R . .
C80 C 1.0711(2) 1.00713(14) 0.13385(17) 0.0692(13) Uani 1 1 d . . .
H80A H 1.1068 1.0117 0.1550 0.083 Uiso 1 1 calc R . .
H80B H 1.0744 1.0140 0.1024 0.083 Uiso 1 1 calc R . .
O81 O 0.86901(10) 0.62537(8) 0.23156(9) 0.0476(6) Uani 1 1 d . . .
C81 C 1.0339(2) 1.04350(16) 0.1456(2) 0.0935(19) Uani 1 1 d . . .
H81A H 0.9976 1.0375 0.1269 0.140 Uiso 1 1 calc R . .
H81B H 1.0450 1.0763 0.1394 0.140 Uiso 1 1 calc R . .
H81C H 1.0345 1.0406 0.1781 0.140 Uiso 1 1 calc R . .
C82 C 1.220(2) 0.8576(8) 0.0356(13) 0.061(3) Uani 0.25 1 d PDU C 1
H82A H 1.1843 0.8736 0.0297 0.074 Uiso 0.25 1 calc PR C 1
H82B H 1.2416 0.8707 0.0649 0.074 Uiso 0.25 1 calc PR C 1
C83 C 1.2455(9) 0.8728(9) -0.0026(11) 0.071(3) Uani 0.25 1 d PDU C 1
H83A H 1.2226 0.8617 -0.0323 0.086 Uiso 0.25 1 calc PR C 1
H83B H 1.2471 0.9087 -0.0034 0.086 Uiso 0.25 1 calc PR C 1
C84 C 1.3014(8) 0.8529(7) 0.0026(8) 0.081(4) Uani 0.25 1 d PDU C 1
H84A H 1.2990 0.8171 0.0053 0.097 Uiso 0.25 1 calc PR C 1
H84B H 1.3233 0.8647 0.0325 0.097 Uiso 0.25 1 calc PR C 1
C85 C 1.3332(12) 0.8625(10) -0.0325(10) 0.119(6) Uani 0.25 1 d PDU C 1
H85A H 1.3653 0.8423 -0.0256 0.179 Uiso 0.25 1 calc PR C 1
H85B H 1.3434 0.8969 -0.0314 0.179 Uiso 0.25 1 calc PR C 1
H85C H 1.3113 0.8546 -0.0632 0.179 Uiso 0.25 1 calc PR C 1
C86 C 1.2657(3) 0.9084(2) -0.0227(3) 0.0872(19) Uani 0.75 1 d PDU C 2
H86A H 1.2848 0.9273 0.0044 0.105 Uiso 0.75 1 calc PR C 2
H86B H 1.2308 0.9242 -0.0353 0.105 Uiso 0.75 1 calc PR C 2
O87 O 0.77083(12) 0.46972(10) 0.17405(10) 0.0663(8) Uani 1 1 d . . .
H87 H 0.7745 0.4409 0.1661 0.080 Uiso 1 1 calc R . .
C87 C 1.2983(5) 0.9110(3) -0.0596(4) 0.127(3) Uani 0.75 1 d PDU C 2
H87A H 1.3056 0.8780 -0.0686 0.191 Uiso 0.75 1 calc PR C 2
H87B H 1.3321 0.9279 -0.0468 0.191 Uiso 0.75 1 calc PR C 2
H87C H 1.2778 0.9287 -0.0864 0.191 Uiso 0.75 1 calc PR C 2
O88 O 0.96921(11) 0.62026(10) -0.09717(10) 0.0591(7) Uani 1 1 d . . .
C88 C 1.066(2) 0.8521(7) -0.117(3) 0.059(2) Uani 0.50 1 d PDU C 1
H88A H 1.0366 0.8613 -0.1437 0.071 Uiso 0.50 1 calc PR C 1
H88B H 1.0666 0.8750 -0.0919 0.071 Uiso 0.50 1 calc PR C 1
O89 O 0.74610(12) 0.56029(10) 0.18884(10) 0.0640(8) Uani 1 1 d . . .
H89 H 0.7359 0.5891 0.1903 0.077 Uiso 1 1 calc R . .
C89 C 1.1198(12) 0.8559(7) -0.1312(10) 0.076(3) Uani 0.50 1 d PDU C 1
H89A H 1.1504 0.8529 -0.1039 0.091 Uiso 0.50 1 calc PR C 1
H89B H 1.1225 0.8301 -0.1533 0.091 Uiso 0.50 1 calc PR C 1
C90 C 1.1194(6) 0.9059(6) -0.1529(6) 0.098(3) Uani 0.50 1 d PDU C 1
H90A H 1.0877 0.9082 -0.1792 0.117 Uiso 0.50 1 calc PR C 1
H90B H 1.1156 0.9307 -0.1302 0.117 Uiso 0.50 1 calc PR C 1
C91 C 1.1681(6) 0.9179(6) -0.1696(7) 0.149(5) Uani 0.50 1 d PDU C 1
H91A H 1.1685 0.8978 -0.1963 0.223 Uiso 0.50 1 calc PR C 1
H91B H 1.2003 0.9116 -0.1451 0.223 Uiso 0.50 1 calc PR C 1
H91C H 1.1671 0.9523 -0.1782 0.223 Uiso 0.50 1 calc PR C 1
C92 C 1.1002(7) 0.9285(7) -0.1839(6) 0.159(6) Uani 0.50 1 d PDU C 2
H92A H 1.1136 0.9597 -0.1920 0.238 Uiso 0.50 1 calc PR C 2
H92B H 1.0641 0.9328 -0.1800 0.238 Uiso 0.50 1 calc PR C 2
H92C H 1.0994 0.9049 -0.2085 0.238 Uiso 0.50 1 calc PR C 2
C93 C 0.93549(16) 0.91170(11) -0.02281(13) 0.0501(10) Uani 1 1 d . . .
H93A H 0.9743 0.9172 -0.0176 0.060 Uiso 1 1 calc R C .
H93B H 0.9187 0.9173 -0.0557 0.060 Uiso 1 1 calc R . .
C94 C 0.91336(19) 0.94821(12) 0.00527(14) 0.0586(11) Uani 1 1 d . C .
H94A H 0.8751 0.9410 0.0018 0.070 Uiso 1 1 calc R . .
H94B H 0.9319 0.9438 0.0380 0.070 Uiso 1 1 calc R . .
C95 C 0.9187(2) 1.00086(14) -0.00756(18) 0.0760(15) Uani 1 1 d . . .
H95A H 0.9563 1.0070 -0.0076 0.091 Uiso 1 1 calc R C .
H95B H 0.8968 1.0061 -0.0392 0.091 Uiso 1 1 calc R . .
C96 C 0.9026(3) 1.03714(17) 0.0230(2) 0.099(2) Uani 1 1 d . C .
H96A H 0.8658 1.0308 0.0243 0.148 Uiso 1 1 calc R . .
H96B H 0.9050 1.0699 0.0109 0.148 Uiso 1 1 calc R . .
H96C H 0.9264 1.0347 0.0539 0.148 Uiso 1 1 calc R . .
C97 C 0.69303(15) 0.64820(12) 0.10353(14) 0.0481(9) Uani 1 1 d . . .
C98 C 0.74432(16) 0.66348(13) 0.12640(13) 0.0486(9) Uani 1 1 d . . .
C99 C 0.77041(14) 0.69680(12) 0.10476(13) 0.0451(9) Uani 1 1 d . . .
C100 C 0.75072(15) 0.71051(12) 0.06043(14) 0.0476(9) Uani 1 1 d . . .
C101 C 0.70052(14) 0.69488(12) 0.03575(14) 0.0471(9) Uani 1 1 d . . .
C102 C 0.67293(15) 0.66390(12) 0.05877(14) 0.0486(9) Uani 1 1 d . . .
H102 H 0.6385 0.6531 0.0427 0.058 Uiso 1 1 calc R . .
C103 C 0.68005(15) 0.70761(13) -0.01432(14) 0.0483(9) Uani 1 1 d . . .
H103 H 0.6991 0.7380 -0.0191 0.058 Uiso 1 1 calc R . .
C104 C 0.69787(15) 0.66847(12) -0.04316(13) 0.0471(9) Uani 1 1 d . . .
C105 C 0.74815(14) 0.67007(11) -0.05083(13) 0.0430(8) Uani 1 1 d . . .
C106 C 0.76501(14) 0.63508(12) -0.07736(13) 0.0441(9) Uani 1 1 d . . .
C107 C 0.73255(15) 0.59646(12) -0.09598(13) 0.0462(9) Uani 1 1 d . . .
C108 C 0.68264(15) 0.59234(12) -0.08666(13) 0.0479(9) Uani 1 1 d . . .
C109 C 0.66629(16) 0.62832(13) -0.06107(13) 0.0503(10) Uani 1 1 d . . .
H109 H 0.6320 0.6256 -0.0554 0.060 Uiso 1 1 calc R . .
C110 C 0.64877(15) 0.54738(12) -0.10474(14) 0.0492(9) Uani 1 1 d . . .
H110 H 0.6575 0.5377 -0.1340 0.059 Uiso 1 1 calc R . .
C111 C 0.66449(15) 0.50460(12) -0.07133(14) 0.0477(9) Uani 1 1 d . . .
C112 C 0.70130(15) 0.46948(13) -0.07751(14) 0.0506(9) Uani 1 1 d . . .
C113 C 0.71151(16) 0.42886(13) -0.04887(16) 0.0560(11) Uani 1 1 d . . .
C114 C 0.68696(17) 0.42356(13) -0.01388(15) 0.0555(11) Uani 1 1 d . . .
C115 C 0.65184(15) 0.45927(13) -0.00515(14) 0.0514(10) Uani 1 1 d . . .
C116 C 0.64188(15) 0.49867(13) -0.03436(14) 0.0481(9) Uani 1 1 d . . .
H116 H 0.6183 0.5231 -0.0290 0.058 Uiso 1 1 calc R . .
C117 C 0.62640(16) 0.45481(14) 0.03460(16) 0.0579(11) Uani 1 1 d . . .
H117 H 0.6306 0.4201 0.0447 0.069 Uiso 1 1 calc R . .
C118 C 0.65622(15) 0.48511(13) 0.07529(14) 0.0513(9) Uani 1 1 d . . .
C119 C 0.69927(17) 0.46413(13) 0.10712(15) 0.0550(10) Uani 1 1 d . . .
C120 C 0.72840(17) 0.49051(13) 0.14354(15) 0.0555(10) Uani 1 1 d . . .
O121 O 1.23469(14) 0.70677(11) 0.01857(12) 0.0817(11) Uani 1 1 d . . .
H121 H 1.2366 0.6780 0.0097 0.098 Uiso 1 1 calc R C .
C121 C 0.71533(17) 0.53849(13) 0.14974(15) 0.0555(10) Uani 1 1 d . . .
C122 C 0.67267(16) 0.56101(13) 0.11914(15) 0.0513(9) Uani 1 1 d . . .
C123 C 0.64409(16) 0.53319(13) 0.08251(14) 0.0519(10) Uani 1 1 d . . .
H123 H 0.6148 0.5479 0.0613 0.062 Uiso 1 1 calc R . .
C124 C 0.66126(15) 0.61403(13) 0.12654(15) 0.0511(9) Uani 1 1 d . . .
H124 H 0.6745 0.6199 0.1602 0.061 Uiso 1 1 calc R . .
C125 C 0.62076(15) 0.71928(14) -0.02945(15) 0.0568(11) Uani 1 1 d . . .
H12A H 0.6003 0.6901 -0.0251 0.068 Uiso 1 1 calc R . .
H12B H 0.6112 0.7271 -0.0626 0.068 Uiso 1 1 calc R . .
C126 C 0.60429(17) 0.76206(15) -0.00299(16) 0.0613(11) Uani 1 1 d D . .
H12C H 0.6074 0.7521 0.0291 0.074 Uiso 1 1 calc R . .
H12D H 0.6290 0.7896 -0.0025 0.074 Uiso 1 1 calc R . .
C127 C 0.5482(2) 0.7784(2) -0.0242(2) 0.106(2) Uani 1 1 d D . .
H12E H 0.5236 0.7506 -0.0256 0.127 Uiso 1 1 calc R . .
H12F H 0.5454 0.7895 -0.0560 0.127 Uiso 1 1 calc R . .
C128 C 0.5312(3) 0.8216(3) 0.0045(3) 0.138(3) Uani 1 1 d . . .
H12G H 0.5395 0.8126 0.0370 0.207 Uiso 1 1 calc R . .
H12H H 0.4928 0.8274 -0.0067 0.207 Uiso 1 1 calc R . .
H12I H 0.5507 0.8511 0.0007 0.207 Uiso 1 1 calc R . .
C129 C 0.58889(15) 0.55723(14) -0.11628(14) 0.0532(10) Uani 1 1 d . . .
H12J H 0.5808 0.5857 -0.1369 0.064 Uiso 1 1 calc R . .
H12K H 0.5786 0.5654 -0.0877 0.064 Uiso 1 1 calc R . .
C130 C 0.55559(17) 0.51396(17) -0.13933(17) 0.0682(13) Uani 1 1 d D . .
H13A H 0.5674 0.5051 -0.1670 0.082 Uiso 1 1 calc R . .
H13B H 0.5632 0.4859 -0.1181 0.082 Uiso 1 1 calc R . .
C131 C 0.4972(2) 0.5218(2) -0.1530(2) 0.100(2) Uani 1 1 d D . .
H13C H 0.4862 0.5334 -0.1256 0.120 Uiso 1 1 calc R . .
H13D H 0.4898 0.5484 -0.1758 0.120 Uiso 1 1 calc R . .
C132 C 0.4635(3) 0.4815(3) -0.1718(3) 0.154(4) Uani 1 1 d D . .
H13E H 0.4715 0.4709 -0.2003 0.230 Uiso 1 1 calc R . .
H13F H 0.4260 0.4915 -0.1781 0.230 Uiso 1 1 calc R . .
H13G H 0.4698 0.4546 -0.1497 0.230 Uiso 1 1 calc R . .
C133 C 0.56550(17) 0.46523(15) 0.02075(17) 0.0644(12) Uani 1 1 d . . .
H13H H 0.5517 0.4639 0.0485 0.077 Uiso 1 1 calc R . .
H13I H 0.5594 0.4985 0.0080 0.077 Uiso 1 1 calc R . .
C134 C 0.5346(2) 0.42913(17) -0.01462(19) 0.0783(15) Uani 1 1 d D . .
H13J H 0.4977 0.4414 -0.0264 0.094 Uiso 1 1 calc R . .
H13K H 0.5513 0.4279 -0.0407 0.094 Uiso 1 1 calc R . .
C135 C 0.5320(3) 0.3787(2) 0.0029(2) 0.106(2) Uani 1 1 d D . .
H13L H 0.5688 0.3670 0.0163 0.127 Uiso 1 1 calc R . .
H13M H 0.5157 0.3572 -0.0232 0.127 Uiso 1 1 calc R . .
O136 O 1.23632(12) 0.72972(12) 0.10627(11) 0.0741(9) Uani 1 1 d . . .
H136 H 1.2418 0.7091 0.1275 0.089 Uiso 1 1 calc R C .
C136 C 0.5006(5) 0.3746(4) 0.0387(3) 0.187(5) Uani 1 1 d . . .
H13N H 0.5146 0.3978 0.0635 0.281 Uiso 1 1 calc R . .
H13O H 0.5038 0.3415 0.0511 0.281 Uiso 1 1 calc R . .
H13P H 0.4630 0.3819 0.0246 0.281 Uiso 1 1 calc R . .
C137 C 0.60194(16) 0.62634(14) 0.11438(16) 0.0586(11) Uani 1 1 d D . .
H13Q H 0.5833 0.6023 0.1292 0.070 Uiso 1 1 calc R . .
H13R H 0.5876 0.6232 0.0808 0.070 Uiso 1 1 calc R . .
C138 C 0.58960(19) 0.67737(16) 0.1289(2) 0.0773(15) Uani 1 1 d D . .
H13S H 0.6070 0.6814 0.1619 0.093 Uiso 1 1 calc R . .
H13T H 0.6058 0.7013 0.1120 0.093 Uiso 1 1 calc R . .
C139 C 0.5326(3) 0.6891(3) 0.1213(3) 0.148(3) Uani 1 1 d D . .
H13U H 0.5167 0.6668 0.1400 0.177 Uiso 1 1 calc R . .
H13V H 0.5146 0.6831 0.0887 0.177 Uiso 1 1 calc R . .
C140 C 0.5217(5) 0.7414(3) 0.1332(4) 0.201(5) Uani 1 1 d D . .
H14A H 0.5451 0.7499 0.1631 0.302 Uiso 1 1 calc R . .
H14B H 0.4844 0.7445 0.1344 0.302 Uiso 1 1 calc R . .
H14C H 0.5285 0.7634 0.1097 0.302 Uiso 1 1 calc R . .
C157 C 1.0941(4) 0.4292(3) 0.0113(3) 0.064(3) Uani 0.50 1 d P . .
H15A H 1.1048 0.4279 -0.0177 0.096 Uiso 0.50 1 calc PR . .
H15B H 1.1059 0.3996 0.0290 0.096 Uiso 0.50 1 calc PR . .
H15C H 1.1106 0.4576 0.0290 0.096 Uiso 0.50 1 calc PR . .
O164 O 0.9557(3) 0.5697(3) 0.1265(3) 0.041(2) Uani 0.25 1 d P B 1
C200 C 0.8001(2) 0.48681(18) 0.04055(19) 0.0857(17) Uani 1 1 d . . .
H20A H 0.8349 0.4709 0.0512 0.129 Uiso 1 1 calc R . .
H20B H 0.7919 0.4912 0.0072 0.129 Uiso 1 1 calc R . .
H20C H 0.7725 0.4666 0.0483 0.129 Uiso 1 1 calc R . .
C201 C 0.80164(16) 0.53407(15) 0.06276(15) 0.0591(11) Uani 1 1 d . . .
C202 C 0.7714(2) 0.57449(19) 0.03550(19) 0.0876(17) Uani 1 1 d . . .
H20D H 0.7359 0.5629 0.0190 0.131 Uiso 1 1 calc R . .
H20E H 0.7905 0.5861 0.0134 0.131 Uiso 1 1 calc R . .
H20F H 0.7676 0.6011 0.0561 0.131 Uiso 1 1 calc R . .
C203 C 1.0099(3) 0.3893(3) 0.0023(3) 0.052(2) Uani 0.50 1 d P . .
H20G H 0.9767 0.3979 0.0102 0.077 Uiso 0.50 1 calc PR . .
H20H H 1.0300 0.3661 0.0248 0.077 Uiso 0.50 1 calc PR . .
H20I H 1.0018 0.3746 -0.0283 0.077 Uiso 0.50 1 calc PR . .
C204 C 1.0417(4) 0.4328(3) 0.0026(3) 0.069(3) Uani 0.50 1 d P . .
O205 O 1.0202(3) 0.4717(3) 0.0009(4) 0.116(3) Uani 0.50 1 d P . .
C206 C 1.0291(5) 0.5145(5) 0.1242(4) 0.106(4) Uani 0.50 1 d P B .
H20J H 1.0278 0.4829 0.1388 0.159 Uiso 0.50 1 calc PR . .
H20K H 1.0663 0.5241 0.1278 0.159 Uiso 0.50 1 calc PR . .
H20L H 1.0111 0.5122 0.0915 0.159 Uiso 0.50 1 calc PR . .
C207 C 1.0003(4) 0.5535(3) 0.1473(3) 0.066(3) Uani 0.50 1 d P . .
C208 C 1.0185(3) 0.5504(3) 0.1964(2) 0.0502(19) Uani 0.50 1 d P B .
H20M H 1.0403 0.5789 0.2081 0.075 Uiso 0.50 1 calc PR . .
H20N H 1.0399 0.5209 0.2048 0.075 Uiso 0.50 1 calc PR . .
H20O H 0.9877 0.5493 0.2097 0.075 Uiso 0.50 1 calc PR . .
C209 C 1.1073(2) 0.6717(2) 0.04289(19) 0.0894(17) Uani 1 1 d . . .
H2 H 1.1336 0.6539 0.0664 0.134 Uiso 1 1 calc R . .
H3 H 1.1257 0.6958 0.0284 0.134 Uiso 1 1 calc R . .
H4 H 1.0879 0.6489 0.0196 0.134 Uiso 1 1 calc R . .
C210 C 1.06983(18) 0.69641(15) 0.06410(15) 0.0584(11) Uani 1 1 d . . .
C211 C 1.0330(2) 0.73308(17) 0.03690(17) 0.0814(16) Uani 1 1 d . . .
H21A H 0.9994 0.7329 0.0461 0.122 Uiso 1 1 calc R . .
H21B H 1.0261 0.7252 0.0042 0.122 Uiso 1 1 calc R . .
H21C H 1.0494 0.7654 0.0424 0.122 Uiso 1 1 calc R . .
C90A C 1.1380(6) 0.9092(6) -0.1378(6) 0.100(3) Uani 0.50 1 d PDU C 2
H90C H 1.1757 0.9081 -0.1392 0.119 Uiso 0.50 1 calc PR C 2
H90D H 1.1348 0.9288 -0.1111 0.119 Uiso 0.50 1 calc PR C 2
C89A C 1.1141(13) 0.8580(7) -0.1375(10) 0.077(3) Uani 0.50 1 d PDU C 2
H89C H 1.1436 0.8347 -0.1267 0.093 Uiso 0.50 1 calc PR C 2
H89D H 1.0956 0.8491 -0.1693 0.093 Uiso 0.50 1 calc PR C 2
C88A C 1.074(2) 0.8525(7) -0.107(3) 0.060(2) Uani 0.50 1 d PDU C 2
H88C H 1.0421 0.8720 -0.1205 0.072 Uiso 0.50 1 calc PR C 2
H88D H 1.0909 0.8657 -0.0762 0.072 Uiso 0.50 1 calc PR C 2
C70A C 1.0573(3) 0.7991(2) -0.1021(3) 0.0506(17) Uani 0.50 1 d PDU C 2
H70A H 1.0512 0.7830 -0.1328 0.061 Uiso 0.50 1 calc PR C 2
C83A C 1.2561(3) 0.8581(2) -0.0072(3) 0.0699(19) Uani 0.75 1 d PDU C 2
H83C H 1.2908 0.8426 0.0071 0.084 Uiso 0.75 1 calc PR C 2
H83D H 1.2382 0.8384 -0.0342 0.084 Uiso 0.75 1 calc PR C 2
C82A C 1.2218(7) 0.8584(3) 0.0271(4) 0.0599(18) Uani 0.75 1 d PDU C 2
H82C H 1.1875 0.8748 0.0133 0.072 Uiso 0.75 1 calc PR C 2
H82D H 1.2402 0.8770 0.0547 0.072 Uiso 0.75 1 calc PR C 2
C63A C 1.2109(2) 0.80651(18) 0.04127(19) 0.0580(14) Uani 0.75 1 d PDU C 2
H63A H 1.2464 0.7900 0.0511 0.070 Uiso 0.75 1 calc PR C 2
C41A C 1.2594(3) 0.5279(3) 0.3503(2) 0.0521(16) Uani 0.50 1 d PDU A 2
H41C H 1.2535 0.5606 0.3361 0.062 Uiso 0.50 1 calc PR A 2
H41D H 1.2921 0.5144 0.3439 0.062 Uiso 0.50 1 calc PR A 2
C40A C 1.2126(3) 0.4956(2) 0.3282(2) 0.0473(15) Uani 0.50 1 d PDU A 2
H40C H 1.1828 0.5032 0.3421 0.057 Uiso 0.50 1 calc PR A 2
H40D H 1.2231 0.4614 0.3358 0.057 Uiso 0.50 1 calc PR A 2
C21A C 1.1921(3) 0.4997(2) 0.2764(2) 0.0416(15) Uani 0.50 1 d PDU A 2
H21D H 1.2239 0.4952 0.2638 0.050 Uiso 0.50 1 calc PR A 2
C14A C 1.0274(3) 0.3996(2) 0.2752(2) 0.0476(16) Uani 0.50 1 d PDU A 2
H14D H 1.0135 0.3671 0.2629 0.057 Uiso 0.50 1 calc PR A 2
C34A C 1.0417(3) 0.3950(3) 0.3276(3) 0.0520(16) Uani 0.50 1 d PDU A 2
H34C H 1.0087 0.3902 0.3379 0.062 Uiso 0.50 1 calc PR A 2
H34D H 1.0588 0.4255 0.3415 0.062 Uiso 0.50 1 calc PR A 2
C37A C 1.0755(5) 0.3550(5) 0.4286(4) 0.119(4) Uani 0.50 1 d PDU A 2
H37D H 1.0618 0.3882 0.4290 0.178 Uiso 0.50 1 calc PR A 2
H37E H 1.0968 0.3464 0.4593 0.178 Uiso 0.50 1 calc PR A 2
H37F H 1.0457 0.3323 0.4191 0.178 Uiso 0.50 1 calc PR A 2
C31A C 0.9424(5) 0.4968(4) 0.4206(3) 0.098(3) Uani 0.50 1 d PDU A 2
H31C H 0.9233 0.4692 0.4303 0.117 Uiso 0.50 1 calc PR A 2
H31D H 0.9802 0.4874 0.4248 0.117 Uiso 0.50 1 calc PR A 2
C30A C 0.9170(4) 0.5089(4) 0.3695(3) 0.080(2) Uani 0.50 1 d PDU A 2
H30C H 0.9150 0.4787 0.3514 0.096 Uiso 0.50 1 calc PR A 2
H30D H 0.8801 0.5203 0.3664 0.096 Uiso 0.50 1 calc PR A 2
C29A C 0.9460(3) 0.5465(3) 0.3493(3) 0.0556(17) Uani 0.50 1 d PDU A 2
H29C H 0.9842 0.5374 0.3565 0.067 Uiso 0.50 1 calc PR A 2
H29D H 0.9435 0.5779 0.3646 0.067 Uiso 0.50 1 calc PR A 2
C7A C 0.9266(3) 0.5540(2) 0.2976(2) 0.0458(16) Uani 0.50 1 d PDU A 2
H7A H 0.8874 0.5608 0.2908 0.055 Uiso 0.50 1 calc PR A 2
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'
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'
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
_geom_angle_publ_flag
O81 Ga1 O11 94.97(8) . . ?
O81 Ga1 O1 172.54(8) . . ?
O11 Ga1 O1 85.55(11) . . ?
O81 Ga1 O12 86.97(8) . . ?
O11 Ga1 O12 177.42(10) . . ?
O1 Ga1 O12 92.74(10) . . ?
O81 Ga1 O26 95.51(8) . . ?
O11 Ga1 O26 89.19(12) . . ?
O1 Ga1 O26 91.94(11) . . ?
O12 Ga1 O26 88.93(11) . . ?
O81 Ga1 O5 89.19(8) . . ?
O11 Ga1 O5 93.78(11) . . ?
O1 Ga1 O5 83.35(10) . . ?
O12 Ga1 O5 87.94(10) . . ?
O26 Ga1 O5 174.21(11) . . ?
C99 O1 Ga1 107.21(16) . . ?
C99 O1 Ga5 107.51(16) . . ?
Ga1 O1 Ga5 139.74(14) . . ?
C6 C1 C2 118.1(3) . . ?
C6 C1 C28 122.3(3) . . ?
C2 C1 C28 119.3(3) . . ?
O21 Ga2 O9 92.98(11) 3_765 . ?
O21 Ga2 O2 87.63(11) 3_765 3_765 ?
O9 Ga2 O2 179.05(11) . 3_765 ?
O21 Ga2 O28 177.52(10) 3_765 . ?
O9 Ga2 O28 86.27(11) . . ?
O2 Ga2 O28 93.09(10) 3_765 . ?
O21 Ga2 O88 94.06(9) 3_765 . ?
O9 Ga2 O88 92.69(9) . . ?
O2 Ga2 O88 87.99(8) 3_765 . ?
O28 Ga2 O88 88.34(9) . . ?
O21 Ga2 O16 91.70(11) 3_765 . ?
O9 Ga2 O16 90.33(12) . . ?
O2 Ga2 O16 88.92(11) 3_765 . ?
O28 Ga2 O16 85.94(11) . . ?
O88 Ga2 O16 173.35(9) . . ?
C17 O2 Ga2 105.8(2) . 3_765 ?
C17 O2 Ga4 106.6(2) . 3_765 ?
Ga2 O2 Ga4 146.36(14) 3_765 3_765 ?
O38 C2 C1 123.9(3) . . ?
O38 C2 C3 117.1(3) . . ?
C1 C2 C3 118.9(3) . . ?
O28 Ga3 O24 90.95(11) . . ?
O28 Ga3 O6 86.51(10) . . ?
O24 Ga3 O6 91.21(10) . . ?
O28 Ga3 O13 176.29(9) . . ?
O24 Ga3 O13 91.61(11) . . ?
O6 Ga3 O13 90.75(10) . . ?
O28 Ga3 O3 96.37(10) . . ?
O24 Ga3 O3 91.58(10) . . ?
O6 Ga3 O3 175.95(10) . . ?
O13 Ga3 O3 86.24(10) . . ?
O28 Ga3 O18 90.74(11) . . ?
O24 Ga3 O18 176.73(11) . . ?
O6 Ga3 O18 91.69(10) . . ?
O13 Ga3 O18 86.84(11) . . ?
O3 Ga3 O18 85.46(10) . . ?
C106 O3 Ga3 107.40(14) . . ?
C106 O3 Ga4 105.24(15) . . ?
Ga3 O3 Ga4 141.09(14) . . ?
C4 C3 O12 118.8(3) . . ?
C4 C3 C2 122.5(3) . . ?
O12 C3 C2 118.7(3) . . ?
O7 Ga4 O37 94.48(11) 3_765 . ?
O7 Ga4 O2 86.56(11) 3_765 3_765 ?
O37 Ga4 O2 178.12(10) . 3_765 ?
O7 Ga4 O3 175.80(10) 3_765 . ?
O37 Ga4 O3 84.99(10) . . ?
O2 Ga4 O3 93.85(10) 3_765 . ?
O7 Ga4 O36 94.53(11) 3_765 . ?
O37 Ga4 O36 92.80(11) . . ?
O2 Ga4 O36 88.67(11) 3_765 . ?
O3 Ga4 O36 89.66(10) . . ?
O7 Ga4 O33 90.82(11) 3_765 . ?
O37 Ga4 O33 91.33(12) . . ?
O2 Ga4 O33 87.09(11) 3_765 . ?
O3 Ga4 O33 85.02(10) . . ?
O36 Ga4 O33 172.96(11) . . ?
C51 O4 Ga5 109.1(2) . . ?
O81 C4 C3 117.3(3) . . ?
O81 C4 C5 123.4(3) . . ?
C3 C4 C5 119.3(3) . . ?
O34 Ga5 O20 90.82(10) . . ?
O34 Ga5 O14 95.51(10) . . ?
O20 Ga5 O14 172.27(9) . . ?
O34 Ga5 O1 90.40(11) . . ?
O20 Ga5 O1 98.19(10) . . ?
O14 Ga5 O1 86.23(10) . . ?
O34 Ga5 O4 94.36(11) . . ?
O20 Ga5 O4 86.13(10) . . ?
O14 Ga5 O4 88.96(10) . . ?
O1 Ga5 O4 173.54(10) . . ?
O34 Ga5 O23 176.44(11) . . ?
O20 Ga5 O23 86.41(11) . . ?
O14 Ga5 O23 87.43(11) . . ?
O1 Ga5 O23 87.79(11) . . ?
O4 Ga5 O23 87.69(11) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C7A 122.4(3) . . ?
C4 C5 C7A 120.5(3) . . ?
C6 C5 C7 121.6(4) . . ?
C4 C5 C7 121.4(4) . . ?
C7A C5 C7 0.9(3) . . ?
O38 Ga6 O22 94.89(10) . . ?
O38 Ga6 O20 173.64(11) . . ?
O22 Ga6 O20 84.71(10) . . ?
O38 Ga6 O8 95.30(12) . . ?
O22 Ga6 O8 89.87(12) . . ?
O20 Ga6 O8 91.04(10) . . ?
O38 Ga6 O12 86.80(10) . . ?
O22 Ga6 O12 176.87(11) . . ?
O20 Ga6 O12 93.91(10) . . ?
O8 Ga6 O12 87.34(11) . . ?
O38 Ga6 O10 90.58(11) . . ?
O22 Ga6 O10 94.98(11) . . ?
O20 Ga6 O10 83.14(10) . . ?
O8 Ga6 O10 172.04(11) . . ?
O12 Ga6 O10 87.64(10) . . ?
C74 O6 Ga3 109.21(15) . . ?
C1 C6 C5 124.2(3) . . ?
C18 O7 Ga4 111.6(2) . 3_765 ?
C5 C7 C8 109.9(5) . . ?
C5 C7 C29 114.8(5) . . ?
C8 C7 C29 114.9(5) . . ?
C9 C8 C13 115.4(3) . . ?
C9 C8 C7A 121.0(3) . . ?
C13 C8 C7A 123.3(3) . . ?
C9 C8 C7 122.0(4) . . ?
C13 C8 C7 122.4(4) . . ?
C7A C8 C7 0.9(3) . . ?
C72 O9 Ga2 109.96(17) . . ?
C10 C9 O35 114.2(3) . . ?
C10 C9 C8 122.2(3) . . ?
O35 C9 C8 123.6(3) . . ?
C9 C10 O46 122.9(3) . . ?
C9 C10 C11 121.1(4) . . ?
O46 C10 C11 115.9(3) . . ?
C98 O11 Ga1 111.90(17) . . ?
O29 C11 C12 125.5(3) . . ?
O29 C11 C10 115.2(3) . . ?
C12 C11 C10 119.3(4) . . ?
C3 O12 Ga1 105.7(2) . . ?
C3 O12 Ga6 106.1(2) . . ?
Ga1 O12 Ga6 147.91(12) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C14 123.1(4) . . ?
C11 C12 C14 119.0(4) . . ?
C13 C12 C14A 121.7(3) . . ?
C11 C12 C14A 120.4(3) . . ?
C14 C12 C14A 1.4(3) . . ?
C105 O13 Ga3 109.61(16) . . ?
C12 C13 C8 124.2(3) . . ?
C100 O14 Ga5 109.12(15) . . ?
C15 C14 C12 110.4(5) . . ?
C15 C14 C34 110.5(5) . . ?
C12 C14 C34 115.5(6) . . ?
C16 C15 C20 116.7(4) . . ?
C16 C15 C14 121.1(4) . . ?
C20 C15 C14 122.2(4) . . ?
C16 C15 C14A 122.5(3) . . ?
C20 C15 C14A 120.8(3) . . ?
C14 C15 C14A 1.5(3) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 O21 115.7(3) . . ?
C15 C16 O21 123.1(3) . . ?
C16 C17 O2 120.0(3) . . ?
C16 C17 C18 122.3(3) . . ?
O2 C17 C18 117.6(4) . . ?
O7 C18 C17 117.2(3) . . ?
O7 C18 C19 125.3(3) . . ?
C17 C18 C19 117.5(4) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C21A 122.3(3) . . ?
C18 C19 C21A 119.1(3) . . ?
C20 C19 C21 122.0(4) . . ?
C18 C19 C21 119.4(4) . . ?
C21A C19 C21 0.5(3) . . ?
C52 O20 Ga5 108.0(2) . . ?
C52 O20 Ga6 107.1(2) . . ?
Ga5 O20 Ga6 138.58(13) . . ?
C19 C20 C15 123.7(4) . . ?
C16 O21 Ga2 110.8(2) . 3_765 ?
C22 C21 C19 110.2(4) . . ?
C22 C21 C40 114.0(5) . . ?
C19 C21 C40 111.7(5) . . ?
C53 O22 Ga6 111.9(2) . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 C21A 122.0(3) . . ?
C23 C22 C21A 119.6(3) . . ?
C27 C22 C21 121.6(4) . . ?
C23 C22 C21 120.0(4) . . ?
C21A C22 C21 0.4(3) . . ?
O17 C23 C24 115.3(3) . . ?
O17 C23 C22 125.3(3) . . ?
C24 C23 C22 119.4(4) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 O30 122.4(3) . . ?
C23 C24 O30 116.4(4) . . ?
O19 C25 C24 114.2(3) . . ?
O19 C25 C26 124.6(4) . . ?
C24 C25 C26 121.3(3) . . ?
C25 C26 C27 116.5(4) . . ?
C25 C26 C28 120.9(3) . . ?
C27 C26 C28 122.5(3) . . ?
C22 C27 C26 123.4(4) . . ?
C73 O28 Ga3 108.45(18) . . ?
C73 O28 Ga2 104.93(18) . . ?
Ga3 O28 Ga2 143.88(12) . . ?
C26 C28 C46 115.0(3) . . ?
C26 C28 C1 111.2(3) . . ?
C46 C28 C1 111.7(3) . . ?
C30 C29 C7 111.4(6) . . ?
C29 C30 C31 114.5(8) . . ?
C30 C31 C32 108.9(9) . . ?
C35 C34 C14 111.0(7) . . ?
C34 C35 C36 111.8(8) . . ?
C37 C36 C35 108.7(10) . . ?
C107 O37 Ga4 110.28(16) . . ?
C2 O38 Ga6 110.9(2) . . ?
C39 C38 C34A 116.3(6) . . ?
C38 C39 C37A 114.7(7) . . ?
C41 C40 C21 112.1(6) . . ?
C42 C41 C40 116.7(7) . . ?
C43 C42 C41 106.7(9) . . ?
C41A C44 C45 107.3(6) . . ?
C47 C46 C28 115.8(4) . . ?
C46 C47 C48 113.5(4) . . ?
C49 C48 C47 114.0(4) . . ?
C55 C50 C51 116.9(3) . . ?
C55 C50 C77 122.9(3) . . ?
C51 C50 C77 120.1(3) . . ?
C52 C51 O4 116.8(3) . . ?
C52 C51 C50 120.0(3) . . ?
O4 C51 C50 123.2(3) . . ?
C51 C52 C53 122.8(4) . . ?
C51 C52 O20 119.7(3) . . ?
C53 C52 O20 117.4(3) . . ?
O22 C53 C52 116.4(3) . . ?
O22 C53 C54 124.8(3) . . ?
C52 C53 C54 118.7(3) . . ?
C53 C54 C55 117.7(3) . . ?
C53 C54 C56 120.8(3) . . ?
C55 C54 C56 121.4(3) . . ?
C50 C55 C54 123.5(4) . . ?
C57 C56 C54 111.5(3) . . ?
C57 C56 C78 113.5(3) . . ?
C54 C56 C78 113.2(2) . . ?
C58 C57 C62 117.4(4) . . ?
C58 C57 C56 119.4(4) . . ?
C62 C57 C56 123.2(3) . . ?
C57 C58 O27 122.9(4) . . ?
C57 C58 C59 121.0(4) . . ?
O27 C58 C59 116.0(3) . . ?
C60 C59 O52 119.9(4) . . ?
C60 C59 C58 120.7(3) . . ?
O52 C59 C58 119.4(4) . . ?
C59 C60 O136 120.6(3) . . ?
C59 C60 C61 120.4(4) . . ?
O136 C60 C61 118.9(4) . . ?
C60 C61 C62 116.4(4) . . ?
C60 C61 C63 116.7(6) . . ?
C62 C61 C63 126.8(6) . . ?
C60 C61 C63A 120.2(4) . . ?
C62 C61 C63A 123.4(3) . . ?
C63 C61 C63A 3.7(5) . . ?
C57 C62 C61 123.9(3) . . ?
C64 C63 C61 111.7(9) . . ?
C64 C63 C82 113.6(17) . . ?
C61 C63 C82 103.5(13) . . ?
C69 C64 C65 115.9(4) . . ?
C69 C64 C63 124.7(6) . . ?
C65 C64 C63 119.3(6) . . ?
C69 C64 C63A 121.4(3) . . ?
C65 C64 C63A 122.6(3) . . ?
C63 C64 C63A 3.7(5) . . ?
C66 C65 O121 119.1(3) . . ?
C66 C65 C64 121.5(4) . . ?
O121 C65 C64 119.1(4) . . ?
C65 C66 C67 121.2(4) . . ?
C65 C66 O64 118.7(4) . . ?
C67 C66 O64 120.1(4) . . ?
O63 C67 C66 116.8(4) . . ?
O63 C67 C68 123.1(4) . . ?
C66 C67 C68 120.1(4) . . ?
C67 C68 C69 117.5(3) . . ?
C67 C68 C70A 121.2(3) . . ?
C69 C68 C70A 121.2(3) . . ?
C67 C68 C70 121.9(4) . . ?
C69 C68 C70 120.6(4) . . ?
C70A C68 C70 0.7(3) . . ?
C64 C69 C68 123.5(4) . . ?
C71 C70 C68 111.1(5) . . ?
C71 C70 C88 113.3(13) . . ?
C68 C70 C88 118(3) . . ?
C76 C71 C72 116.7(3) . . ?
C76 C71 C70A 125.2(3) . . ?
C72 C71 C70A 118.0(3) . . ?
C76 C71 C70 124.5(4) . . ?
C72 C71 C70 118.7(4) . . ?
C70A C71 C70 0.7(3) . . ?
C73 C72 O9 116.6(3) . . ?
C73 C72 C71 120.1(3) . . ?
O9 C72 C71 123.3(3) . . ?
C72 C73 C74 122.7(3) . . ?
C72 C73 O28 118.8(3) . . ?
C74 C73 O28 118.5(3) . . ?
O6 C74 C73 117.4(3) . . ?
O6 C74 C75 124.3(3) . . ?
C73 C74 C75 118.3(4) . . ?
C76 C75 C74 117.3(3) . . ?
C76 C75 C77 124.8(3) . . ?
C74 C75 C77 117.7(4) . . ?
C75 C76 C71 124.7(3) . . ?
C50 C77 C75 110.3(2) . . ?
C50 C77 C93 113.3(2) . . ?
C75 C77 C93 112.5(3) . . ?
C79 C78 C56 114.3(3) . . ?
C78 C79 C80 114.9(4) . . ?
C81 C80 C79 115.4(4) . . ?
C4 O81 Ga1 110.96(16) . . ?
C83 C82 C63 118(2) . . ?
C84 C83 C82 114(3) . . ?
C83 C84 C85 122(2) . . ?
C83A C86 C87 115.4(7) . . ?
C89 C88 C70 110.7(19) . . ?
C90 C89 C88 106(2) . . ?
C91 C90 C89 115.3(19) . . ?
C94 C93 C77 113.4(3) . . ?
C95 C94 C93 114.7(4) . . ?
C96 C95 C94 115.2(5) . . ?
C102 C97 C98 117.5(4) . . ?
C102 C97 C124 121.4(3) . . ?
C98 C97 C124 121.1(4) . . ?
O11 C98 C99 115.9(3) . . ?
O11 C98 C97 125.4(3) . . ?
C99 C98 C97 118.7(3) . . ?
C100 C99 C98 122.5(3) . . ?
C100 C99 O1 119.8(3) . . ?
C98 C99 O1 117.6(3) . . ?
C99 C100 C101 120.5(4) . . ?
C99 C100 O14 117.2(3) . . ?
C101 C100 O14 122.3(3) . . ?
C100 C101 C102 116.6(4) . . ?
C100 C101 C103 120.5(4) . . ?
C102 C101 C103 122.8(3) . . ?
C97 C102 C101 123.9(3) . . ?
C101 C103 C125 114.9(4) . . ?
C101 C103 C104 109.0(3) . . ?
C125 C103 C104 113.9(3) . . ?
C105 C104 C109 116.4(4) . . ?
C105 C104 C103 120.5(3) . . ?
C109 C104 C103 123.0(4) . . ?
C104 C105 C106 121.4(3) . . ?
C104 C105 O13 123.0(3) . . ?
C106 C105 O13 115.5(3) . . ?
O3 C106 C107 118.2(3) . . ?
O3 C106 C105 120.6(3) . . ?
C107 C106 C105 121.2(4) . . ?
O37 C107 C106 116.7(3) . . ?
O37 C107 C108 124.6(3) . . ?
C106 C107 C108 118.7(4) . . ?
C109 C108 C107 118.9(3) . . ?
C109 C108 C110 123.0(4) . . ?
C107 C108 C110 118.0(3) . . ?
C108 C109 C104 123.2(4) . . ?
C129 C110 C108 113.3(3) . . ?
C129 C110 C111 111.8(3) . . ?
C108 C110 C111 110.6(3) . . ?
C116 C111 C112 117.6(3) . . ?
C116 C111 C110 121.2(3) . . ?
C112 C111 C110 121.1(4) . . ?
O25 C112 C113 116.6(3) . . ?
O25 C112 C111 123.6(3) . . ?
C113 C112 C111 119.9(4) . . ?
O41 C113 C114 120.9(3) . . ?
O41 C113 C112 118.5(4) . . ?
C114 C113 C112 120.6(4) . . ?
C113 C114 O32 117.6(3) . . ?
C113 C114 C115 121.2(4) . . ?
O32 C114 C115 121.3(4) . . ?
C116 C115 C114 117.0(4) . . ?
C116 C115 C117 121.4(4) . . ?
C114 C115 C117 121.6(4) . . ?
C115 C116 C111 123.6(4) . . ?
C115 C117 C118 111.1(3) . . ?
C115 C117 C133 112.9(4) . . ?
C118 C117 C133 112.9(4) . . ?
C123 C118 C119 117.3(4) . . ?
C123 C118 C117 124.0(3) . . ?
C119 C118 C117 118.7(3) . . ?
C120 C119 O15 120.5(3) . . ?
C120 C119 C118 120.8(3) . . ?
O15 C119 C118 118.6(3) . . ?
O87 C120 C119 120.2(3) . . ?
O87 C120 C121 119.3(4) . . ?
C119 C120 C121 120.5(4) . . ?
O89 C121 C120 114.8(3) . . ?
O89 C121 C122 124.2(3) . . ?
C120 C121 C122 120.9(4) . . ?
C123 C122 C121 117.0(3) . . ?
C123 C122 C124 124.1(3) . . ?
C121 C122 C124 118.8(4) . . ?
C118 C123 C122 123.5(4) . . ?
C122 C124 C137 113.6(3) . . ?
C122 C124 C97 112.2(3) . . ?
C137 C124 C97 112.4(3) . . ?
C103 C125 C126 113.4(3) . . ?
C127 C126 C125 111.9(4) . . ?
C126 C127 C128 111.3(5) . . ?
C110 C129 C130 112.9(3) . . ?
C131 C130 C129 115.6(4) . . ?
C132 C131 C130 118.3(6) . . ?
C134 C133 C117 112.7(4) . . ?
C135 C134 C133 114.8(5) . . ?
C134 C135 C136 113.7(6) . . ?
C124 C137 C138 114.0(3) . . ?
C139 C138 C137 115.5(5) . . ?
C138 C139 C140 114.1(7) . . ?
O44 C201 C200 121.5(4) . . ?
O44 C201 C202 120.8(4) . . ?
C200 C201 C202 117.7(4) . . ?
O205 C204 C157 121.1(10) . . ?
O205 C204 C203 118.6(10) . . ?
C157 C204 C203 119.6(8) . . ?
O164 C207 O57 67.6(8) . . ?
O164 C207 C208 124.0(9) . . ?
O57 C207 C208 117.9(7) . . ?
O164 C207 C206 120.3(9) . . ?
O57 C207 C206 108.3(9) . . ?
C208 C207 C206 110.4(8) . . ?
O43 C210 C209 119.7(4) . . ?
O43 C210 C211 121.6(4) . . ?
C209 C210 C211 118.7(4) . . ?
C89A C90A C92 98.8(14) . . ?
C90A C89A C88A 115.1(18) . . ?
C89A C88A C70A 113(3) . . ?
C71 C70A C68 111.3(5) . . ?
C71 C70A C88A 113.9(14) . . ?
C68 C70A C88A 106(3) . . ?
C86 C83A C82A 112.2(6) . . ?
C83A C82A C63A 111.2(8) . . ?
C61 C63A C64 109.4(3) . . ?
C61 C63A C82A 116.9(5) . . ?
C64 C63A C82A 110.4(6) . . ?
C40A C41A C44 113.2(6) . . ?
C41A C40A C21A 116.1(6) . . ?
C22 C21A C40A 114.6(5) . . ?
C22 C21A C19 110.8(4) . . ?
C40A C21A C19 112.8(5) . . ?
C15 C14A C12 109.7(4) . . ?
C15 C14A C34A 115.8(6) . . ?
C12 C14A C34A 112.0(5) . . ?
C14A C34A C38 111.2(6) . . ?
C33 C31A C30A 108.8(8) . . ?
C29A C30A C31A 115.0(9) . . ?
C30A C29A C7A 116.1(7) . . ?
C5 C7A C29A 111.3(5) . . ?
C5 C7A C8 110.5(5) . . ?
C29A C7A C8 114.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O81 1.901(2) . ?
Ga1 O11 1.907(3) . ?
Ga1 O1 1.980(2) . ?
Ga1 O12 1.992(3) . ?
Ga1 O26 2.014(3) . ?
Ga1 O5 2.103(3) . ?
O1 C99 1.398(4) . ?
O1 Ga5 1.983(3) . ?
C1 C6 1.383(5) . ?
C1 C2 1.391(5) . ?
C1 C28 1.533(5) . ?
Ga2 O21 1.888(3) 3_765 ?
Ga2 O9 1.896(3) . ?
Ga2 O2 1.973(2) 3_765 ?
Ga2 O28 2.002(3) . ?
Ga2 O88 2.036(2) . ?
Ga2 O16 2.054(3) . ?
O2 C17 1.396(4) . ?
O2 Ga2 1.973(2) 3_765 ?
O2 Ga4 1.998(3) 3_765 ?
C2 O38 1.376(4) . ?
C2 C3 1.394(5) . ?
Ga3 O28 1.950(3) . ?
Ga3 O24 1.955(2) . ?
Ga3 O6 1.966(2) . ?
Ga3 O13 1.967(3) . ?
Ga3 O3 1.976(2) . ?
Ga3 O18 2.022(2) . ?
O3 C106 1.381(4) . ?
O3 Ga4 2.009(2) . ?
C3 C4 1.390(5) . ?
C3 O12 1.393(4) . ?
Ga4 O7 1.894(2) 3_765 ?
Ga4 O37 1.903(3) . ?
Ga4 O2 1.998(3) 3_765 ?
Ga4 O36 2.024(2) . ?
Ga4 O33 2.079(2) . ?
O4 C51 1.390(4) . ?
O4 Ga5 1.992(3) . ?
C4 O81 1.349(4) . ?
C4 C5 1.402(5) . ?
Ga5 O34 1.929(2) . ?
Ga5 O20 1.960(2) . ?
Ga5 O14 1.963(2) . ?
Ga5 O23 2.013(3) . ?
C5 C6 1.401(5) . ?
C5 C7A 1.516(7) . ?
C5 C7 1.522(7) . ?
Ga6 O38 1.900(2) . ?
Ga6 O22 1.922(3) . ?
Ga6 O20 1.976(2) . ?
Ga6 O8 2.013(3) . ?
Ga6 O12 2.013(3) . ?
Ga6 O10 2.079(3) . ?
O6 C74 1.375(4) . ?
O7 C18 1.358(5) . ?
O7 Ga4 1.894(2) 3_765 ?
C7 C8 1.531(7) . ?
C7 C29 1.538(9) . ?
C8 C9 1.395(5) . ?
C8 C13 1.406(5) . ?
C8 C7A 1.526(7) . ?
O9 C72 1.378(4) . ?
C9 C10 1.358(5) . ?
C9 O35 1.372(4) . ?
C10 O46 1.386(4) . ?
C10 C11 1.400(5) . ?
O11 C98 1.366(4) . ?
C11 O29 1.372(5) . ?
C11 C12 1.396(5) . ?
C12 C13 1.382(5) . ?
C12 C14 1.521(7) . ?
C12 C14A 1.529(7) . ?
O13 C105 1.396(3) . ?
O14 C100 1.408(4) . ?
C14 C15 1.510(8) . ?
C14 C34 1.526(9) . ?
O15 C119 1.396(4) . ?
C15 C16 1.390(5) . ?
C15 C20 1.395(5) . ?
C15 C14A 1.515(8) . ?
C16 C17 1.371(5) . ?
C16 O21 1.391(4) . ?
O17 C23 1.370(5) . ?
C17 C18 1.400(5) . ?
C18 C19 1.418(5) . ?
O19 C25 1.370(4) . ?
C19 C20 1.386(5) . ?
C19 C21A 1.521(6) . ?
C19 C21 1.524(7) . ?
O20 C52 1.406(4) . ?
O21 Ga2 1.889(3) 3_765 ?
C21 C22 1.521(7) . ?
C21 C40 1.526(9) . ?
O22 C53 1.353(4) . ?
C22 C27 1.388(5) . ?
C22 C23 1.400(5) . ?
C22 C21A 1.514(6) . ?
C23 C24 1.391(5) . ?
C24 C25 1.388(6) . ?
C24 O30 1.395(5) . ?
O25 C112 1.364(4) . ?
C25 C26 1.388(5) . ?
C26 C27 1.414(4) . ?
C26 C28 1.502(5) . ?
O27 C58 1.389(5) . ?
O28 C73 1.394(3) . ?
C28 C46 1.529(5) . ?
C29 C30 1.534(8) . ?
C30 C31 1.544(8) . ?
C31 C32 1.564(13) . ?
O32 C114 1.397(4) . ?
C33 C31A 1.508(11) . ?
C34 C35 1.514(11) . ?
C35 C36 1.548(12) . ?
C36 C37 1.544(9) . ?
O37 C107 1.353(4) . ?
C38 C39 1.531(10) . ?
C38 C34A 1.545(7) . ?
C39 C37A 1.538(8) . ?
C40 C41 1.514(9) . ?
O41 C113 1.367(4) . ?
C41 C42 1.511(10) . ?
C42 C43 1.501(9) . ?
O43 C210 1.220(4) . ?
O44 C201 1.220(4) . ?
C44 C41A 1.528(9) . ?
C44 C45 1.576(9) . ?
C46 C47 1.506(5) . ?
C47 C48 1.535(6) . ?
C48 C49 1.486(6) . ?
C50 C55 1.391(5) . ?
C50 C51 1.397(5) . ?
C50 C77 1.511(3) . ?
C51 C52 1.373(5) . ?
O52 C59 1.378(4) . ?
C52 C53 1.374(5) . ?
C53 C54 1.399(5) . ?
C54 C55 1.402(5) . ?
C54 C56 1.528(5) . ?
C56 C57 1.505(5) . ?
C56 C78 1.545(3) . ?
O57 C207 1.279(13) . ?
C57 C58 1.375(5) . ?
C57 C62 1.382(6) . ?
C58 C59 1.397(6) . ?
C59 C60 1.377(6) . ?
C60 O136 1.377(4) . ?
C60 C61 1.405(5) . ?
C61 C62 1.411(6) . ?
C61 C63 1.512(14) . ?
C61 C63A 1.531(6) . ?
O63 C67 1.371(5) . ?
C63 C64 1.509(13) . ?
C63 C82 1.537(19) . ?
O64 C66 1.390(5) . ?
C64 C69 1.381(5) . ?
C64 C65 1.430(5) . ?
C64 C63A 1.532(5) . ?
C65 C66 1.352(6) . ?
C65 O121 1.384(4) . ?
C66 C67 1.379(6) . ?
C67 C68 1.402(5) . ?
C68 C69 1.404(5) . ?
C68 C70A 1.521(7) . ?
C68 C70 1.522(7) . ?
C70 C71 1.510(8) . ?
C70 C88 1.550(16) . ?
C71 C76 1.388(4) . ?
C71 C72 1.397(3) . ?
C71 C70A 1.507(8) . ?
C72 C73 1.376(6) . ?
C73 C74 1.387(5) . ?
C74 C75 1.419(4) . ?
C75 C76 1.381(6) . ?
C75 C77 1.531(5) . ?
C77 C93 1.547(4) . ?
C78 C79 1.505(6) . ?
C79 C80 1.516(5) . ?
C80 C81 1.494(7) . ?
C82 C83 1.530(19) . ?
C83 C84 1.519(18) . ?
C84 C85 1.521(10) . ?
C86 C83A 1.500(9) . ?
C86 C87 1.558(10) . ?
O87 C120 1.368(4) . ?
C88 C89 1.549(15) . ?
O89 C121 1.382(5) . ?
C89 C90 1.520(15) . ?
C90 C91 1.508(15) . ?
C92 C90A 1.575(15) . ?
C93 C94 1.517(5) . ?
C94 C95 1.515(5) . ?
C95 C96 1.488(7) . ?
C97 C102 1.387(5) . ?
C97 C98 1.398(5) . ?
C97 C124 1.527(5) . ?
C98 C99 1.395(5) . ?
C99 C100 1.358(5) . ?
C100 C101 1.393(5) . ?
C101 C102 1.404(6) . ?
C101 C103 1.509(5) . ?
C103 C125 1.523(5) . ?
C103 C104 1.527(5) . ?
C104 C105 1.381(6) . ?
C104 C109 1.399(5) . ?
C105 C106 1.391(5) . ?
C106 C107 1.383(5) . ?
C107 C108 1.396(6) . ?
C108 C109 1.386(5) . ?
C108 C110 1.535(5) . ?
C110 C129 1.527(5) . ?
C110 C111 1.536(5) . ?
C111 C116 1.394(6) . ?
C111 C112 1.403(5) . ?
C112 C113 1.396(6) . ?
C113 C114 1.371(6) . ?
C114 C115 1.409(6) . ?
C115 C116 1.379(5) . ?
C115 C117 1.512(6) . ?
C117 C118 1.522(6) . ?
C117 C133 1.554(6) . ?
C118 C123 1.390(5) . ?
C118 C119 1.399(5) . ?
C119 C120 1.372(6) . ?
C120 C121 1.387(5) . ?
C121 C122 1.393(5) . ?
C122 C123 1.393(5) . ?
C122 C124 1.516(5) . ?
C124 C137 1.526(5) . ?
C125 C126 1.542(6) . ?
C126 C127 1.500(6) . ?
C127 C128 1.597(9) . ?
C129 C130 1.530(5) . ?
C130 C131 1.480(7) . ?
C131 C132 1.436(7) . ?
C133 C134 1.527(6) . ?
C134 C135 1.493(7) . ?
C135 C136 1.511(10) . ?
C137 C138 1.528(6) . ?
C138 C139 1.472(8) . ?
C139 C140 1.528(9) . ?
C157 C204 1.320(13) . ?
O164 C207 1.250(11) . ?
C200 C201 1.459(6) . ?
C201 C202 1.484(6) . ?
C203 C204 1.451(12) . ?
C204 O205 1.202(11) . ?
C206 C207 1.568(14) . ?
C207 C208 1.436(11) . ?
C209 C210 1.459(7) . ?
C210 C211 1.485(6) . ?
C90A C89A 1.540(10) . ?
C89A C88A 1.551(16) . ?
C88A C70A 1.552(14) . ?
C83A C82A 1.527(10) . ?
C82A C63A 1.536(8) . ?
C41A C40A 1.515(9) . ?
C40A C21A 1.519(9) . ?
C14A C34A 1.532(9) . ?
C31A C30A 1.551(11) . ?
C30A C29A 1.495(11) . ?
C29A C7A 1.526(9) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.401 0.060 -0.043 8187 2538 ' '
