#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:48:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180236 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112254.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_7112254
loop_
_publ_author_name
'Ping Jin'
'Harshita Kumari'
'Stuart Kennedy'
'Charles L. Barnes'
'Simon J. Teat'
'Scott J. Dalgarno'
'Jerry L. Atwood'
_publ_section_title
;
 Structural alteration of the metal-organic pyrogallol[4]arene
 nano-capsule motif by incorporation of large metal centres
;
_journal_name_full               Chem.Commun.
_journal_page_first              4508
_journal_paper_doi               10.1039/C4CC00202D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C270 H452 Cd3 Ga17 N4 O152'
_chemical_formula_weight         7708.77
_chemical_name_common            PGC4GaCd
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.087(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.6322(13)
_cell_length_b                   27.6208(11)
_cell_length_c                   44.2453(17)
_cell_measurement_temperature    100(2)
_cell_volume                     39575(3)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (beta verion)'
_diffrn_measured_fraction_theta_full 0.438
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.438
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            52216
_diffrn_reflns_point_group_measured_fraction_full 0.438
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         20.690
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Manison, WI'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       Block
_exptl_crystal_F_000             15948
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         15666
_refine_ls_number_restraints     401
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3085
_refine_ls_wR_factor_ref         0.3413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10060
_reflns_number_total             15666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc00202d2.cif
_cod_data_source_block           1
_cod_database_code               7112254
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.61494(12) 0.71389(13) 0.30483(7) 0.0927(11) Uani 0.5 1 d . U P A 2
Cd2 Cd 0.69587(5) 0.97549(6) 0.27555(3) 0.0829(6) Uani 1 1 d . . . . .
Ga1 Ga 0.55140(6) 1.03585(7) 0.38743(5) 0.0678(7) Uani 1 1 d . . . . .
Ga2 Ga 0.48991(6) 0.93976(8) 0.42057(4) 0.0675(7) Uani 1 1 d . . . . .
Ga3 Ga 0.43468(6) 1.03485(7) 0.37311(5) 0.0678(7) Uani 1 1 d . . . . .
Ga4 Ga 0.48843(7) 0.77003(9) 0.41548(5) 0.0842(8) Uani 1 1 d . . . . .
Ga5 Ga 0.43447(7) 0.67703(9) 0.36302(6) 0.0856(8) Uani 1 1 d . . . . .
Ga6 Ga 0.54921(7) 0.67246(9) 0.38009(6) 0.0948(9) Uani 1 1 d . . . . .
Ga7 Ga 0.70541(8) 0.78974(9) 0.27668(5) 0.0874(8) Uani 1 1 d . . . . .
Ga8 Ga 0.6468(3) 0.6875(3) 0.31021(16) 0.142(2) Uani 0.5 1 d . U P A 1
Ga9 Ga 0.65450(8) 0.68802(9) 0.22902(6) 0.0940(8) Uani 1 1 d . . . . .
O1 O 0.6071(4) 1.0251(4) 0.4060(3) 0.073(4) Uani 1 1 d . . . . .
O2 O 0.5360(4) 0.9816(4) 0.4120(3) 0.073(3) Uani 1 1 d . . . . .
O3 O 0.5320(4) 0.8953(4) 0.4413(2) 0.064(3) Uani 1 1 d . . . . .
O4 O 0.5308(4) 0.8094(4) 0.4399(2) 0.069(3) Uani 1 1 d . . . . .
O5 O 0.5338(4) 0.7311(4) 0.4027(3) 0.086(4) Uani 1 1 d . . . . .
O6 O 0.6054(4) 0.6926(5) 0.3904(3) 0.076(4) Uani 1 1 d . . . . .
O7 O 0.6553(4) 0.7022(5) 0.3534(3) 0.092(4) Uani 1 1 d . . . . .
O8 O 0.6766(5) 0.7492(6) 0.3051(3) 0.105(5) Uani 1 1 d . . . . .
O9 O 0.7220(4) 0.8324(5) 0.3104(3) 0.082(4) Uani 1 1 d . . . . .
O10 O 0.7239(3) 0.9233(5) 0.3170(3) 0.084(4) Uani 1 1 d . . . . .
O11 O 0.6835(4) 1.0084(5) 0.3214(3) 0.091(4) Uani 1 1 d . . . . .
O12 O 0.6660(4) 1.0403(5) 0.3752(3) 0.075(4) Uani 1 1 d . . . . .
O13 O 0.3861(4) 1.0673(4) 0.1817(3) 0.078(4) Uani 1 1 d . . . . .
O14 O 0.3720(4) 1.0215(5) 0.2321(3) 0.074(3) Uani 1 1 d . . . . .
O15 O 0.3816(4) 1.0640(4) 0.2870(3) 0.074(3) Uani 1 1 d . . . . .
O16 O 0.4223(4) 1.0808(4) 0.3402(2) 0.065(3) Uani 1 1 d . . . . .
O17 O 0.4935(3) 1.0468(4) 0.3697(3) 0.067(3) Uani 1 1 d . . . . .
O18 O 0.5661(4) 1.0854(4) 0.3610(3) 0.071(3) Uani 1 1 d . . . . .
O19 O 0.6251(4) 0.6283(5) 0.2128(3) 0.080(4) Uani 1 1 d . . . . .
O20 O 0.6383(4) 0.6701(5) 0.2680(3) 0.090(4) Uani 1 1 d . . . . .
O21 O 0.6159(4) 0.6294(5) 0.3181(3) 0.089(4) Uani 1 1 d . . . . .
O22 O 0.5655(4) 0.6193(4) 0.3566(3) 0.084(4) Uani 1 1 d . . . . .
O23 O 0.4923(4) 0.6547(5) 0.3658(3) 0.085(4) Uani 1 1 d . . . . .
O24 O 0.4211(4) 0.6225(5) 0.3356(3) 0.080(4) Uani 1 1 d . . . . .
O25 O 0.4449(4) 0.8970(5) 0.4332(2) 0.069(3) Uani 1 1 d . . . . .
O26 O 0.4459(4) 0.9836(4) 0.4049(3) 0.075(4) Uani 1 1 d . . . . .
O27 O 0.3779(3) 1.0254(5) 0.3777(3) 0.070(3) Uani 1 1 d . . . . .
O28 O 0.3278(4) 1.0343(5) 0.3307(3) 0.085(4) Uani 1 1 d . . . . .
O29 O 0.3227(5) 0.9984(5) 0.2734(3) 0.102(5) Uani 1 1 d . . . . .
O30 O 0.2739(4) 0.9197(5) 0.2577(3) 0.083(4) Uani 1 1 d . . . . .
O31 O 0.2680(4) 0.8266(5) 0.2519(3) 0.087(4) Uani 1 1 d . . . . .
O32 O 0.3118(4) 0.7441(5) 0.2583(3) 0.086(4) Uani 1 1 d . . . . .
O33 O 0.3286(4) 0.6986(5) 0.3123(3) 0.090(4) Uani 1 1 d . . . . .
O34 O 0.3769(3) 0.6976(5) 0.3600(3) 0.087(4) Uani 1 1 d . . . . .
O35 O 0.4447(4) 0.7305(5) 0.3922(3) 0.086(4) Uani 1 1 d . . . . .
O36 O 0.4440(4) 0.8073(5) 0.4296(3) 0.073(4) Uani 1 1 d . . . . .
O37 O 0.5427(4) 1.0824(5) 0.4212(3) 0.099(4) Uani 1 1 d . . . . .
O38 O 0.5553(4) 0.9848(5) 0.3533(3) 0.096(4) Uani 1 1 d . . . . .
O39 O 0.4900(4) 0.9724(4) 0.4605(3) 0.081(4) Uani 1 1 d . . . . .
O40 O 0.4872(4) 0.9097(5) 0.3817(3) 0.084(4) Uani 1 1 d . . . . .
O41 O 0.4378(4) 1.0867(5) 0.4054(3) 0.088(4) Uani 1 1 d . . . . .
O42 O 0.4359(4) 0.9767(5) 0.3433(4) 0.106(5) Uani 1 1 d . . . . .
O43 O 0.4877(3) 0.7290(4) 0.4481(3) 0.075(4) Uani 1 1 d . . . . .
O44 O 0.4887(4) 0.8137(5) 0.3802(3) 0.093(4) Uani 1 1 d . . . . .
O45 O 0.4257(4) 0.6336(5) 0.3962(3) 0.100(4) Uani 1 1 d . . . . .
O46 O 0.4452(4) 0.7200(5) 0.3294(3) 0.109(5) Uani 1 1 d . . . . .
O47 O 0.5492(4) 0.6366(4) 0.4127(4) 0.099(5) Uani 1 1 d . . . . .
O48 O 0.5485(5) 0.7148(5) 0.3385(4) 0.126(6) Uani 1 1 d D . . . .
O49 O 0.6520(5) 0.8222(6) 0.2649(3) 0.115(5) Uani 1 1 d . . . . .
O50 O 0.7561(5) 0.7488(6) 0.2863(4) 0.122(5) Uani 1 1 d . . . . .
O51 O 0.6876(3) 0.6623(4) 0.3169(2) 0.057(3) Uani 1 1 d . . . . .
O53 O 0.6062(4) 0.7291(5) 0.2195(3) 0.104(5) Uani 1 1 d . . . . .
O54 O 0.7023(4) 0.6484(5) 0.2378(3) 0.099(4) Uani 1 1 d . . . . .
O55 O 0.582(2) 0.770(2) 0.2655(15) 0.13(2) Uiso 0.25 1 d . . P A 2
O56 O 0.5787(12) 0.7824(16) 0.3228(10) 0.013(12) Uiso 0.15 1 d D . P A 2
O57 O 0.5114(10) 0.7785(13) 0.3322(8) 0.142(13) Uani 0.5 1 d D . P A .
O58 O 0.7620(6) 0.9965(7) 0.2868(5) 0.152(5) Uani 1 1 d D U . . .
O59 O 0.7276(6) 1.0599(7) 0.2721(5) 0.153(6) Uani 1 1 d D U . . .
O60 O 0.7947(7) 1.0657(7) 0.2913(5) 0.179(7) Uani 1 1 d D U . . .
O61 O 0.6440(5) 0.9191(6) 0.2753(4) 0.039(4) Uani 0.5 1 d D U P . .
O62 O 0.6039(7) 0.9577(7) 0.3072(5) 0.066(6) Uani 0.5 1 d D U P . .
O63 O 0.6004(8) 0.8791(8) 0.3013(5) 0.085(7) Uani 0.5 1 d D U P . .
O64 O 0.4189(13) 0.9563(15) 0.2869(10) 0.173(15) Uiso 0.5 1 d . . P . .
O100 O 0.3721(9) 0.8679(10) 0.1266(7) 0.103(9) Uani 0.5 1 d . . P . .
O101 O 0.4810(12) 0.6305(13) 0.4419(9) 0.058(10) Uiso 0.25 1 d D U P . .
O102 O 0.4473(13) 0.5668(15) 0.4604(10) 0.076(11) Uani 0.25 1 d D U P . .
O103 O 0.4994(14) 0.5993(19) 0.4881(10) 0.095(12) Uani 0.25 1 d D U P . .
O104 O 0.3758(14) 0.6759(16) 0.4602(10) 0.177(16) Uiso 0.5 1 d . . P . .
O105 O 0.4754(16) 0.5076(17) 0.3954(11) 0.21(2) Uani 0.5 1 d . . P . .
O106 O 0.5876(19) 0.671(2) 0.4919(13) 0.112(19) Uiso 0.25 1 d . . P . .
O107 O 0.6499(17) 0.574(2) 0.4017(12) 0.23(2) Uiso 0.5 1 d . . P . .
O108 O 0.5000 0.4238(14) 0.2500 0.094(12) Uiso 0.5 2 d S . P . .
O109 O 0.7824(14) 0.6795(16) 0.2551(10) 0.172(15) Uiso 0.5 1 d . . P B 3
O112 O 1.0000 0.7790(16) 0.2500 0.121(15) Uiso 0.5 2 d S . P C 1
O114 O 0.6287(14) 0.8414(15) 0.2023(11) 0.168(15) Uiso 0.5 1 d . . P D 1
O115 O 0.5000 0.644(3) 0.2500 0.28(4) Uiso 0.5 2 d S . P . .
O116 O 0.3602(9) 0.5744(10) 0.3859(6) 0.097(8) Uiso 0.5 1 d . . P E 2
O117 O 0.3301(11) 0.5576(13) 0.3750(8) 0.127(11) Uiso 0.5 1 d . . P F 1
O118 O 0.4870(17) 0.7729(11) 0.5030(6) 0.20(2) Uani 0.5 1 d . . P . .
O119 O 0.5170(9) 0.8986(11) 0.5216(7) 0.084(8) Uiso 0.5 1 d . . P G 1
O120 O 0.4924(8) 0.8985(8) 0.5022(6) 0.074(7) Uiso 0.5 1 d . . P H 2
O121 O 0.6221(14) 0.9932(16) 0.5213(11) 0.053(13) Uiso 0.25 1 d . . P . .
O122 O 0.365(3) 0.871(4) 0.350(3) 0.200 Uiso 0.25 1 d . U P . .
O123 O 0.3972(10) 0.9866(13) 0.4962(8) 0.110(11) Uani 0.5 1 d . . P . .
O124 O 0.2274(8) 0.8506(9) 0.4059(6) 0.072(7) Uiso 0.5 1 d . . P I 1
O125 O 0.4612(7) 1.0655(9) 0.4651(5) 0.080(7) Uiso 0.5 1 d . . P . .
O126 O 0.4718(8) 1.1399(9) 0.4671(5) 0.081(8) Uani 0.5 1 d . . P . .
O127 O 0.1962(11) 1.0218(13) 0.2867(8) 0.135(12) Uiso 0.5 1 d . . P J 1
O128 O 0.3044(13) 1.1215(13) 0.2985(11) 0.182(18) Uani 0.5 1 d . . P . .
O129 O 0.2229(19) 1.042(3) 0.1329(17) 0.29(4) Uani 0.5 1 d . . P K 1
O130 O 0.4908(17) 1.0259(19) 0.2159(12) 0.23(2) Uiso 0.5 1 d . . P . .
O131 O 0.5000 1.0638(11) 0.2500 0.164(10) Uiso 1 2 d S . P . .
O133 O 0.509(2) 0.372(3) 0.2038(16) 0.14(2) Uiso 0.25 1 d . . P . .
O134 O 0.596(2) 1.140(2) 0.4291(16) 0.14(2) Uiso 0.25 1 d . . P . .
O135 O 0.706(3) 0.805(3) 0.6379(19) 0.17(3) Uiso 0.25 1 d . . P . .
O150 O 0.1891(14) 1.0288(15) 0.3176(11) 0.177(16) Uiso 0.5 1 d . . P L 2
O151 O 0.2108(11) 0.8591(12) 0.4189(8) 0.119(12) Uiso 0.5 1 d . . P M 2
O203 O 0.8003(14) 0.6834(18) 0.2237(11) 0.162(16) Uiso 0.5 1 d . . P N 1
O204 O 0.7984(13) 0.6601(15) 0.1948(10) 0.162(15) Uiso 0.5 1 d . . P O 4
N1 N 0.4755(11) 0.5993(12) 0.4627(9) 0.075(9) Uani 0.25 1 d D U P . .
N2 N 0.7613(7) 1.0412(8) 0.2832(6) 0.153(5) Uani 1 1 d D U . . .
N3 N 0.6176(8) 0.9192(8) 0.2949(6) 0.059(5) Uani 0.5 1 d D U P . .
N6 N 0.5474(11) 0.7589(10) 0.3303(10) 0.043(13) Uiso 0.25 1 d D . P . .
C1 C 0.6467(6) 0.9638(7) 0.4372(4) 0.064(5) Uani 1 1 d . . . . .
C2 C 0.6097(6) 0.9866(8) 0.4233(4) 0.071(6) Uani 1 1 d . . . . .
C3 C 0.5746(7) 0.9622(8) 0.4261(4) 0.075(6) Uani 1 1 d . . . . .
C4 C 0.5699(6) 0.9161(8) 0.4419(4) 0.067(5) Uani 1 1 d . . . . .
C5 C 0.6076(6) 0.8975(7) 0.4565(4) 0.063(5) Uani 1 1 d . . . . .
C6 C 0.6440(6) 0.9208(7) 0.4538(4) 0.062(5) Uani 1 1 d . . . . .
H6 H 0.6688 0.9071 0.4637 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6062(5) 0.8506(6) 0.4737(4) 0.059(5) Uani 1 1 d . . . . .
H7 H 0.5780 0.8500 0.4803 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6067(7) 0.8065(7) 0.4517(4) 0.065(5) Uani 1 1 d . . . . .
C9 C 0.5702(6) 0.7899(7) 0.4371(4) 0.060(5) Uani 1 1 d . . . . .
C10 C 0.5714(6) 0.7502(8) 0.4173(5) 0.075(6) Uani 1 1 d . . . . .
C11 C 0.6078(6) 0.7289(8) 0.4106(5) 0.072(6) Uani 1 1 d . . . . .
C12 C 0.6450(5) 0.7499(8) 0.4243(4) 0.065(5) Uani 1 1 d . . . . .
C13 C 0.6436(6) 0.7886(7) 0.4445(4) 0.057(5) Uani 1 1 d . . . . .
H13 H 0.6687 0.8029 0.4535 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6849(5) 0.7284(7) 0.4165(4) 0.069(6) Uani 1 1 d . . . . .
H14 H 0.6779 0.6948 0.4093 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6964(6) 0.7565(7) 0.3877(5) 0.070(5) Uani 1 1 d . . . . .
C16 C 0.6810(7) 0.7428(8) 0.3584(6) 0.088(7) Uani 1 1 d . . . . .
C17 C 0.6924(7) 0.7669(10) 0.3336(5) 0.093(7) Uani 1 1 d . . . . .
C18 C 0.7168(6) 0.8102(8) 0.3372(6) 0.080(6) Uani 1 1 d . . . . .
C19 C 0.7336(6) 0.8223(7) 0.3661(5) 0.072(6) Uani 1 1 d . . . . .
C20 C 0.7223(6) 0.7957(8) 0.3911(4) 0.074(6) Uani 1 1 d . . . . .
H20 H 0.7332 0.8054 0.4111 0.089 Uiso 1 1 calc R U . . .
C21 C 0.7609(5) 0.8680(7) 0.3684(4) 0.066(5) Uani 1 1 d . . . . .
H21 H 0.7733 0.8713 0.3490 0.079 Uiso 1 1 calc R U . . .
C22 C 0.7338(5) 0.9124(7) 0.3717(5) 0.066(5) Uani 1 1 d . . . . .
C23 C 0.7168(7) 0.9401(11) 0.3455(5) 0.088(8) Uani 1 1 d . . . . .
C24 C 0.6946(7) 0.9827(9) 0.3463(6) 0.087(8) Uani 1 1 d . . . . .
C25 C 0.6872(6) 0.9981(8) 0.3751(6) 0.077(6) Uani 1 1 d . . . . .
C26 C 0.6992(6) 0.9716(8) 0.4027(5) 0.075(6) Uani 1 1 d . . . . .
C27 C 0.7232(5) 0.9287(8) 0.3992(5) 0.067(5) Uani 1 1 d . . . . .
H27 H 0.7324 0.9104 0.4169 0.081 Uiso 1 1 calc R U . . .
C28 C 0.6866(6) 0.9874(7) 0.4329(4) 0.072(6) Uani 1 1 d . . . . .
H28 H 0.6803 1.0228 0.4307 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6353(6) 0.8441(6) 0.5029(4) 0.072(6) Uani 1 1 d D . . . .
H29A H 0.6639 0.8436 0.4976 0.086 Uiso 1 1 calc R U . . .
H29B H 0.6328 0.8728 0.5159 0.086 Uiso 1 1 calc R U . . .
C30 C 0.6292(7) 0.8005(7) 0.5210(4) 0.094(7) Uani 1 1 d D . . . .
H30A H 0.6322 0.7713 0.5085 0.113 Uiso 1 1 calc R U . . .
H30B H 0.6008 0.8006 0.5268 0.113 Uiso 1 1 calc R U . . .
C31 C 0.6595(7) 0.7986(8) 0.5490(4) 0.111(8) Uani 1 1 d D . . . .
H31A H 0.6566 0.8275 0.5617 0.133 Uiso 1 1 calc R U . . .
H31B H 0.6880 0.7978 0.5435 0.133 Uiso 1 1 calc R U . . .
C32 C 0.6506(9) 0.7525(9) 0.5664(5) 0.174(13) Uani 1 1 d D . . . .
H32A H 0.6703 0.7500 0.5849 0.261 Uiso 1 1 calc R U . . .
H32B H 0.6534 0.7241 0.5535 0.261 Uiso 1 1 calc R U . . .
H32C H 0.6225 0.7538 0.5719 0.261 Uiso 1 1 calc R U . . .
C33 C 0.7194(6) 0.7228(7) 0.4428(4) 0.079(6) Uani 1 1 d D . . . .
H33A H 0.7437 0.7078 0.4352 0.094 Uiso 1 1 calc R U . . .
H33B H 0.7278 0.7552 0.4510 0.094 Uiso 1 1 calc R U . . .
C34 C 0.7065(5) 0.6921(7) 0.4681(4) 0.078(6) Uani 1 1 d D . . . .
H34A H 0.6945 0.6613 0.4599 0.094 Uiso 1 1 calc R U . . .
H34B H 0.6855 0.7094 0.4784 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7444(6) 0.6823(9) 0.4905(5) 0.128(9) Uani 1 1 d D . . . .
H35A H 0.7577 0.7130 0.4980 0.154 Uiso 1 1 calc R U . . .
H35B H 0.7647 0.6627 0.4810 0.154 Uiso 1 1 calc R U . . .
C36 C 0.7278(8) 0.6541(9) 0.5168(4) 0.140(10) Uani 1 1 d D . . . .
H36A H 0.7508 0.6466 0.5326 0.210 Uiso 1 1 calc R U . . .
H36B H 0.7148 0.6240 0.5089 0.210 Uiso 1 1 calc R U . . .
H36C H 0.7074 0.6740 0.5257 0.210 Uiso 1 1 calc R U . . .
C37 C 0.7963(5) 0.8629(7) 0.3946(4) 0.082(6) Uani 1 1 d . . . . .
H37A H 0.8109 0.8320 0.3921 0.098 Uiso 1 1 calc R U . . .
H37B H 0.7845 0.8615 0.4141 0.098 Uiso 1 1 calc R U . . .
C38 C 0.8275(7) 0.9049(9) 0.3958(5) 0.111(8) Uani 1 1 d . . . . .
H38A H 0.8402 0.9058 0.3766 0.133 Uiso 1 1 calc R U . . .
H38B H 0.8130 0.9360 0.3977 0.133 Uiso 1 1 calc R U . . .
C39 C 0.8600(7) 0.8990(10) 0.4216(7) 0.141(13) Uani 1 1 d . . . . .
H39A H 0.8476 0.9006 0.4410 0.170 Uiso 1 1 calc R U . . .
H39B H 0.8733 0.8670 0.4205 0.170 Uiso 1 1 calc R U . . .
C40 C 0.8886(11) 0.9343(15) 0.4213(7) 0.207(17) Uani 1 1 d . . . . .
H40A H 0.9102 0.9300 0.4386 0.310 Uiso 1 1 calc R U . . .
H40B H 0.8755 0.9660 0.4228 0.310 Uiso 1 1 calc R U . . .
H40C H 0.9010 0.9325 0.4022 0.310 Uiso 1 1 calc R U . . .
C41 C 0.7217(6) 0.9834(8) 0.4584(4) 0.092(7) Uani 1 1 d D . . . .
H41A H 0.7111 0.9924 0.4776 0.110 Uiso 1 1 calc R U . . .
H41B H 0.7303 0.9490 0.4602 0.110 Uiso 1 1 calc R U . . .
C42 C 0.7584(6) 1.0125(9) 0.4557(5) 0.113(8) Uani 1 1 d D . . . .
H42A H 0.7510 1.0472 0.4536 0.136 Uiso 1 1 calc R U . . .
H42B H 0.7712 1.0026 0.4375 0.136 Uiso 1 1 calc R U . . .
C43 C 0.7885(11) 1.004(2) 0.4845(9) 0.36(4) Uani 1 1 d D . . . .
H43A H 0.7957 0.9695 0.4870 0.432 Uiso 1 1 calc R U . . .
H43B H 0.7765 1.0154 0.5028 0.432 Uiso 1 1 calc R U . . .
C44 C 0.8265(9) 1.0344(16) 0.4794(8) 0.32(3) Uani 1 1 d D . . . .
H44A H 0.8478 1.0305 0.4969 0.477 Uiso 1 1 calc R U . . .
H44B H 0.8187 1.0686 0.4773 0.477 Uiso 1 1 calc R U . . .
H44C H 0.8372 1.0235 0.4608 0.477 Uiso 1 1 calc R U . . .
C45 C 0.4138(6) 1.1419(6) 0.2107(5) 0.063(5) Uani 1 1 d D . . . .
C46 C 0.3948(6) 1.0936(9) 0.2100(5) 0.071(6) Uani 1 1 d . . . . .
C47 C 0.3861(5) 1.0678(8) 0.2347(6) 0.061(5) Uani 1 1 d . . . . .
C48 C 0.3931(5) 1.0900(8) 0.2632(5) 0.062(5) Uani 1 1 d . . . . .
C49 C 0.4078(6) 1.1360(9) 0.2663(4) 0.071(6) Uani 1 1 d . . . . .
C50 C 0.4187(5) 1.1611(6) 0.2391(5) 0.062(5) Uani 1 1 d . . . . .
H50 H 0.4299 1.1928 0.2416 0.074 Uiso 1 1 calc R U . . .
C51 C 0.4162(5) 1.1614(5) 0.2975(4) 0.065(5) Uani 1 1 d D . . . .
H51 H 0.3940 1.1511 0.3098 0.078 Uiso 1 1 calc R U . . .
C52 C 0.4589(7) 1.1414(7) 0.3145(4) 0.067(6) Uani 1 1 d . . . . .
C53 C 0.4580(7) 1.1026(7) 0.3345(4) 0.066(5) Uani 1 1 d . . . . .
C54 C 0.4943(7) 1.0858(7) 0.3499(4) 0.058(5) Uani 1 1 d . . . . .
C55 C 0.5303(7) 1.1057(8) 0.3446(4) 0.066(5) Uani 1 1 d . . . . .
C56 C 0.5328(6) 1.1429(7) 0.3241(4) 0.063(5) Uani 1 1 d . . . . .
C57 C 0.4962(7) 1.1597(7) 0.3097(4) 0.067(5) Uani 1 1 d . . . . .
H57 H 0.4969 1.1855 0.2955 0.081 Uiso 1 1 calc R U . . .
C58 C 0.4150(9) 1.2169(5) 0.2959(4) 0.118(7) Uani 1 1 d D U . . .
H58A H 0.4396 1.2293 0.2873 0.141 Uiso 1 1 calc R U . . .
H58B H 0.3900 1.2278 0.2828 0.141 Uiso 1 1 calc R U . . .
C59 C 0.4146(10) 1.2356(7) 0.3282(4) 0.138(6) Uani 1 1 d D U . . .
H59A H 0.3913 1.2210 0.3374 0.166 Uiso 1 1 calc R U . . .
H59B H 0.4406 1.2266 0.3409 0.166 Uiso 1 1 calc R U . . .
C60 C 0.4102(11) 1.2886(8) 0.3272(5) 0.159(7) Uani 1 1 d D U . . .
H60A H 0.3844 1.2976 0.3142 0.190 Uiso 1 1 calc R U . . .
H60B H 0.4338 1.3032 0.3183 0.190 Uiso 1 1 calc R U . . .
C61 C 0.4091(12) 1.3080(9) 0.3598(5) 0.197(10) Uani 1 1 d D U . . .
H61A H 0.4059 1.3433 0.3592 0.296 Uiso 1 1 calc R U . . .
H61B H 0.4349 1.2995 0.3725 0.296 Uiso 1 1 calc R U . . .
H61C H 0.3857 1.2935 0.3685 0.296 Uiso 1 1 calc R U . . .
C70 C 0.4218(8) 1.2184(5) 0.1838(4) 0.108(6) Uani 1 1 d D U . . .
H70A H 0.4409 1.2313 0.2011 0.129 Uiso 1 1 calc R U . P 1
H70B H 0.3933 1.2275 0.1871 0.129 Uiso 1 1 calc R U . P 1
C71 C 0.4323(7) 1.2409(7) 0.1539(4) 0.123(6) Uani 0.5 1 d D U P Q 1
H71A H 0.4299 1.2766 0.1546 0.147 Uiso 0.5 1 calc R U P Q 1
H71B H 0.4608 1.2324 0.1505 0.147 Uiso 0.5 1 calc R U P Q 1
C73 C 0.4017(12) 1.2205(14) 0.1289(5) 0.132(8) Uani 0.5 1 d D U P Q 1
H73A H 0.4103 1.2283 0.1088 0.158 Uiso 0.5 1 calc R U P Q 1
H73B H 0.4002 1.1849 0.1308 0.158 Uiso 0.5 1 calc R U P Q 1
C74 C 0.3604(9) 1.2426(19) 0.1318(11) 0.147(12) Uani 0.5 1 d D U P Q 1
H74A H 0.3400 1.2300 0.1156 0.221 Uiso 0.5 1 calc R U P Q 1
H74B H 0.3623 1.2779 0.1299 0.221 Uiso 0.5 1 calc R U P Q 1
H74C H 0.3521 1.2344 0.1517 0.221 Uiso 0.5 1 calc R U P Q 1
C80 C 0.5933(6) 0.5599(9) 0.2340(5) 0.073(6) Uani 1 1 d . . . . .
C81 C 0.6124(6) 0.6031(9) 0.2367(6) 0.071(6) Uani 1 1 d . . . . .
C82 C 0.6200(5) 0.6237(7) 0.2648(8) 0.080(7) Uani 1 1 d . . . . .
C83 C 0.6080(6) 0.6035(9) 0.2915(7) 0.082(7) Uani 1 1 d . . . . .
C84 C 0.5885(6) 0.5565(9) 0.2883(7) 0.086(6) Uani 1 1 d . . . . .
C85 C 0.5820(6) 0.5362(8) 0.2601(7) 0.082(6) Uani 1 1 d . . . . .
H85 H 0.5694 0.5052 0.2579 0.099 Uiso 1 1 calc R U . . .
C86 C 0.5760(6) 0.5344(6) 0.3166(6) 0.088(7) Uani 1 1 d . . . . .
H86 H 0.5969 0.5445 0.3339 0.106 Uiso 1 1 calc R U . . .
C87 C 0.5322(6) 0.5553(8) 0.3235(5) 0.074(6) Uani 1 1 d . . . . .
C88 C 0.5308(7) 0.5962(7) 0.3423(5) 0.078(6) Uani 1 1 d . . . . .
C89 C 0.4944(8) 0.6141(7) 0.3467(4) 0.072(6) Uani 1 1 d . . . . .
C90 C 0.4576(7) 0.5983(8) 0.3320(5) 0.077(6) Uani 1 1 d . . . . .
C91 C 0.4568(6) 0.5571(9) 0.3136(5) 0.074(6) Uani 1 1 d . . . . .
C92 C 0.4931(8) 0.5377(7) 0.3101(5) 0.089(7) Uani 1 1 d . . . . .
H92 H 0.4930 0.5098 0.2975 0.107 Uiso 1 1 calc R U . . .
C93 C 0.5759(8) 0.4806(8) 0.3159(6) 0.113(8) Uani 1 1 d D . . . .
H93A H 0.5541 0.4696 0.2997 0.136 Uiso 1 1 calc R U . R 1
H93B H 0.6028 0.4693 0.3103 0.136 Uiso 1 1 calc R U . R 1
C94 C 0.5690(10) 0.4591(9) 0.3437(9) 0.169(13) Uani 0.5 1 d D . P S 1
H94A H 0.5741 0.4238 0.3426 0.203 Uiso 0.5 1 calc R U P S 1
H94B H 0.5398 0.4637 0.3468 0.203 Uiso 0.5 1 calc R U P S 1
C95 C 0.5968(16) 0.480(2) 0.3711(12) 0.200 Uiso 0.5 1 d D U P S 1
H95A H 0.5872 0.4692 0.3904 0.240 Uiso 0.5 1 calc R U P S 1
H95B H 0.5961 0.5159 0.3705 0.240 Uiso 0.5 1 calc R U P S 1
C96 C 0.5771(16) 0.4050(13) 0.3495(14) 0.200 Uiso 0.5 1 d D U P S 2
H96A H 0.5616 0.3855 0.3332 0.240 Uiso 0.5 1 calc R U P S 2
H96B H 0.5681 0.3955 0.3693 0.240 Uiso 0.5 1 calc R U P S 2
C97 C 0.6410(14) 0.461(3) 0.3689(15) 0.200 Uiso 0.5 1 d D U P S 1
H97A H 0.6598 0.4737 0.3863 0.300 Uiso 0.5 1 calc R U P S 1
H97B H 0.6503 0.4730 0.3499 0.300 Uiso 0.5 1 calc R U P S 1
H97C H 0.6411 0.4260 0.3692 0.300 Uiso 0.5 1 calc R U P S 1
C98 C 0.4254(6) 1.1634(5) 0.1832(4) 0.066(5) Uani 1 1 d D . . . .
H98 H 0.4043 1.1523 0.1663 0.079 Uiso 1 1 calc R U . . .
C110 C 0.4160(8) 0.5375(8) 0.2976(6) 0.117(6) Uani 1 1 d . U . . .
H110 H 0.3938 0.5485 0.3097 0.141 Uiso 1 1 calc R U . . .
C111 C 0.4180(8) 0.4779(8) 0.3001(6) 0.131(6) Uani 1 1 d . U . . .
H11C H 0.4352 0.4640 0.2853 0.158 Uiso 1 1 calc R U . . .
H11D H 0.4290 0.4674 0.3209 0.158 Uiso 1 1 calc R U . . .
C112 C 0.3702(8) 0.4625(9) 0.2920(7) 0.147(6) Uani 1 1 d . U . . .
H11E H 0.3524 0.4840 0.3026 0.176 Uiso 1 1 calc R U . . .
H11F H 0.3617 0.4654 0.2698 0.176 Uiso 1 1 calc R U . . .
C113 C 0.3657(9) 0.4098(10) 0.3023(7) 0.153(7) Uani 1 1 d . U . . .
H11G H 0.3847 0.3886 0.2925 0.184 Uiso 1 1 calc R U . . .
H11H H 0.3727 0.4073 0.3246 0.184 Uiso 1 1 calc R U . . .
C114 C 0.3237(8) 0.3945(10) 0.2937(7) 0.150(9) Uani 1 1 d . U . . .
H11I H 0.3205 0.3609 0.3001 0.225 Uiso 1 1 calc R U . . .
H11J H 0.3170 0.3969 0.2715 0.225 Uiso 1 1 calc R U . . .
H11K H 0.3051 0.4153 0.3036 0.225 Uiso 1 1 calc R U . . .
C120 C 0.3691(7) 0.8978(7) 0.4266(4) 0.062(5) Uani 1 1 d . . . . .
C121 C 0.4068(7) 0.9183(8) 0.4234(4) 0.064(6) Uani 1 1 d . . . . .
C122 C 0.4080(5) 0.9589(10) 0.4088(5) 0.081(6) Uani 1 1 d . . . . .
C123 C 0.3719(7) 0.9856(9) 0.3939(4) 0.076(6) Uani 1 1 d . . . . .
C124 C 0.3337(6) 0.9628(9) 0.3979(4) 0.076(6) Uani 1 1 d . . . . .
C125 C 0.3338(7) 0.9211(7) 0.4141(4) 0.073(6) Uani 1 1 d . . . . .
H125 H 0.3080 0.9072 0.4171 0.088 Uiso 1 1 calc R U . . .
C126 C 0.2951(5) 0.9867(8) 0.3807(4) 0.081(6) Uani 1 1 d . . . . .
H126 H 0.3014 1.0220 0.3795 0.098 Uiso 1 1 calc R U . . .
C127 C 0.2879(6) 0.9686(8) 0.3488(4) 0.076(4) Uani 1 1 d . U . . .
C128 C 0.3048(6) 0.9920(8) 0.3259(5) 0.077(4) Uani 1 1 d . U . . .
C129 C 0.3011(6) 0.9744(8) 0.2964(5) 0.078(4) Uani 1 1 d . U . . .
C130 C 0.2773(6) 0.9343(8) 0.2885(4) 0.076(4) Uani 1 1 d . U . . .
C131 C 0.2559(6) 0.9101(8) 0.3105(4) 0.076(4) Uani 1 1 d . U . . .
C132 C 0.2630(5) 0.9288(8) 0.3397(4) 0.074(4) Uani 1 1 d . U . . .
H132 H 0.2498 0.9131 0.3550 0.089 Uiso 1 1 calc R U . . .
C133 C 0.2277(5) 0.8655(8) 0.3020(4) 0.085(6) Uani 1 1 d D . . . .
H133 H 0.2181 0.8690 0.2797 0.102 Uiso 1 1 calc R U . T 1
C134 C 0.2542(6) 0.8214(8) 0.3048(6) 0.072(6) Uani 1 1 d . . . . .
C135 C 0.2729(7) 0.8040(10) 0.2802(5) 0.082(6) Uani 1 1 d . . . . .
C136 C 0.2949(7) 0.7626(9) 0.2837(5) 0.082(6) Uani 1 1 d . . . . .
C137 C 0.3024(6) 0.7396(9) 0.3118(7) 0.093(7) Uani 1 1 d . . . . .
C138 C 0.2843(7) 0.7572(10) 0.3375(5) 0.086(7) Uani 1 1 d . . . . .
C139 C 0.2602(6) 0.7969(9) 0.3322(5) 0.082(6) Uani 1 1 d . . . . .
H139 H 0.2465 0.8086 0.3485 0.098 Uiso 1 1 calc R U . . .
C140 C 0.2931(6) 0.7287(8) 0.3672(5) 0.089(6) Uani 1 1 d . . . . .
H140 H 0.3000 0.6946 0.3622 0.106 Uiso 1 1 calc R U . U 1
C141 C 0.3333(6) 0.7534(10) 0.3859(6) 0.091(7) Uani 1 1 d . . . . .
C142 C 0.3727(8) 0.7333(8) 0.3812(5) 0.080(6) Uani 1 1 d . . . . .
C143 C 0.4071(6) 0.7506(8) 0.3963(5) 0.073(6) Uani 1 1 d . . . . .
C144 C 0.4077(6) 0.7884(8) 0.4164(5) 0.068(5) Uani 1 1 d . . . . .
C145 C 0.3689(7) 0.8079(7) 0.4231(4) 0.072(6) Uani 1 1 d . . . . .
C146 C 0.3322(7) 0.7885(8) 0.4075(5) 0.084(6) Uani 1 1 d . . . . .
H146 H 0.3063 0.8002 0.4121 0.100 Uiso 1 1 calc R U . . .
C147 C 0.3669(6) 0.8511(9) 0.4436(5) 0.083(6) Uani 1 1 d . . . . .
H147 H 0.3927 0.8499 0.4583 0.100 Uiso 1 1 calc R U . . .
C148 C 0.2572(8) 0.9823(10) 0.3975(5) 0.128(7) Uani 1 1 d D U . . .
H14A H 0.2501 0.9475 0.3987 0.154 Uiso 1 1 calc R U . . .
H14B H 0.2338 0.9986 0.3852 0.154 Uiso 1 1 calc R U . . .
C149 C 0.2616(9) 1.0033(9) 0.4296(6) 0.143(6) Uani 1 1 d D U . . .
H14C H 0.2346 1.0015 0.4375 0.172 Uiso 1 1 calc R U . V 1
H14D H 0.2813 0.9831 0.4430 0.172 Uiso 1 1 calc R U . V 1
C150 C 0.2766(9) 1.0555(10) 0.4314(7) 0.155(7) Uani 0.5 1 d D U P W 1
H15A H 0.2595 1.0753 0.4160 0.186 Uiso 0.5 1 calc R U P W 1
H15B H 0.3056 1.0570 0.4270 0.186 Uiso 0.5 1 calc R U P W 1
C151 C 0.2734(19) 1.076(2) 0.4635(9) 0.158(12) Uani 0.5 1 d D U P W 1
H15C H 0.2828 1.1093 0.4646 0.237 Uiso 0.5 1 calc R U P W 1
H15D H 0.2906 1.0562 0.4786 0.237 Uiso 0.5 1 calc R U P W 1
H15E H 0.2446 1.0741 0.4676 0.237 Uiso 0.5 1 calc R U P W 1
C152 C 0.2456(17) 1.0963(18) 0.4224(14) 0.172(13) Uani 0.5 1 d D U P W 2
H15F H 0.2598 1.1276 0.4246 0.257 Uiso 0.5 1 calc R U P W 2
H15G H 0.2237 1.0955 0.4358 0.257 Uiso 0.5 1 calc R U P W 2
H15H H 0.2334 1.0919 0.4012 0.257 Uiso 0.5 1 calc R U P W 2
C160 C 0.1883(6) 0.8667(11) 0.3177(5) 0.148(9) Uani 0.5 1 d D U P X 1
H16A H 0.1950 0.8612 0.3399 0.177 Uiso 0.5 1 calc R U P X 1
H16B H 0.1742 0.8984 0.3144 0.177 Uiso 0.5 1 calc R U P X 1
C161 C 0.1606(9) 0.8259(15) 0.3032(9) 0.152(10) Uani 0.5 1 d D U P X 1
H16C H 0.1430 0.8124 0.3178 0.183 Uiso 0.5 1 calc R U P X 1
H16D H 0.1773 0.7995 0.2958 0.183 Uiso 0.5 1 calc R U P X 1
C162 C 0.1342(15) 0.8519(16) 0.2763(10) 0.154(10) Uani 0.5 1 d D U P X 1
H16E H 0.1207 0.8811 0.2834 0.185 Uiso 0.5 1 calc R U P X 1
H16F H 0.1513 0.8612 0.2602 0.185 Uiso 0.5 1 calc R U P X 1
C163 C 0.1023(12) 0.813(2) 0.2647(10) 0.155(11) Uani 0.5 1 d D U P X 1
H16G H 0.0839 0.8262 0.2474 0.233 Uiso 0.5 1 calc R U P X 1
H16H H 0.0860 0.8045 0.2811 0.233 Uiso 0.5 1 calc R U P X 1
H16I H 0.1165 0.7845 0.2582 0.233 Uiso 0.5 1 calc R U P X 1
C164 C 0.1483(11) 0.835(2) 0.2779(11) 0.156(10) Uani 0.5 1 d D U P X 2
H16J H 0.1473 0.8015 0.2698 0.188 Uiso 0.5 1 calc R U P X 2
H16K H 0.1691 0.8531 0.2679 0.188 Uiso 0.5 1 calc R U P X 2
C165 C 0.1062(13) 0.858(2) 0.2698(11) 0.161(11) Uani 0.5 1 d D U P X 2
H16L H 0.0990 0.8585 0.2477 0.242 Uiso 0.5 1 calc R U P X 2
H16M H 0.1071 0.8918 0.2774 0.242 Uiso 0.5 1 calc R U P X 2
H16N H 0.0854 0.8401 0.2793 0.242 Uiso 0.5 1 calc R U P X 2
C170 C 0.2571(6) 0.7282(9) 0.3850(5) 0.119(8) Uani 0.5 1 d D U P Y 1
H17A H 0.2334 0.7139 0.3718 0.143 Uiso 0.5 1 calc R U P Y 1
H17B H 0.2498 0.7623 0.3888 0.143 Uiso 0.5 1 calc R U P Y 1
C171 C 0.2613(14) 0.7015(14) 0.4155(7) 0.138(15) Uani 0.5 1 d D U P Y 1
H17C H 0.2807 0.7186 0.4308 0.166 Uiso 0.5 1 calc R U P Y 1
H17D H 0.2341 0.6988 0.4232 0.166 Uiso 0.5 1 calc R U P Y 1
C172 C 0.2777(13) 0.6521(14) 0.4087(13) 0.18(2) Uani 0.5 1 d D U P Y 1
H17E H 0.2917 0.6370 0.4275 0.220 Uiso 0.5 1 calc R U P Y 1
H17F H 0.2976 0.6545 0.3936 0.220 Uiso 0.5 1 calc R U P Y 1
C173 C 0.240(2) 0.6226(19) 0.3960(16) 0.20(2) Uani 0.5 1 d D U P Y 1
H17G H 0.2492 0.5898 0.3912 0.306 Uiso 0.5 1 calc R U P Y 1
H17H H 0.2268 0.6381 0.3775 0.306 Uiso 0.5 1 calc R U P Y 1
H17I H 0.2209 0.6207 0.4112 0.306 Uiso 0.5 1 calc R U P Y 1
C174 C 0.2232(14) 0.698(2) 0.3668(9) 0.172(16) Uani 0.5 1 d D U P Y 2
H17J H 0.2336 0.6650 0.3624 0.207 Uiso 0.5 1 calc R U P Y 2
H17K H 0.2125 0.7136 0.3474 0.207 Uiso 0.5 1 calc R U P Y 2
C175 C 0.1899(10) 0.695(2) 0.3887(16) 0.23(2) Uani 0.5 1 d D U P Y 2
H17L H 0.1894 0.7249 0.4009 0.273 Uiso 0.5 1 calc R U P Y 2
H17M H 0.1621 0.6895 0.3775 0.273 Uiso 0.5 1 calc R U P Y 2
C176 C 0.2041(15) 0.651(3) 0.4088(17) 0.28(3) Uani 0.5 1 d D U P Y 2
H17N H 0.1848 0.6462 0.4238 0.422 Uiso 0.5 1 calc R U P Y 2
H17O H 0.2318 0.6575 0.4194 0.422 Uiso 0.5 1 calc R U P Y 2
H17P H 0.2047 0.6224 0.3961 0.422 Uiso 0.5 1 calc R U P Y 2
C180 C 0.3315(8) 0.8451(10) 0.4625(6) 0.130(7) Uani 1 1 d D U . . .
H18A H 0.3058 0.8421 0.4481 0.156 Uiso 1 1 calc R U . Z 1
H18B H 0.3292 0.8756 0.4739 0.156 Uiso 1 1 calc R U . Z 1
C181 C 0.3323(15) 0.8836(17) 0.4874(10) 0.137(8) Uani 0.5 1 d D U P A 2
H18C H 0.3277 0.9157 0.4775 0.165 Uiso 0.5 1 calc R U P A 2
H18D H 0.3602 0.8840 0.4990 0.165 Uiso 0.5 1 calc R U P A 2
C182 C 0.3004(13) 0.877(2) 0.5098(11) 0.145(9) Uani 0.5 1 d D U P A 2
H18E H 0.3057 0.9008 0.5264 0.174 Uiso 0.5 1 calc R U P A 2
H18F H 0.3037 0.8441 0.5190 0.174 Uiso 0.5 1 calc R U P A 2
C183 C 0.3317(14) 0.8037(15) 0.4853(10) 0.131(8) Uani 0.5 1 d D U P A 1
H18G H 0.3588 0.8037 0.4981 0.157 Uiso 0.5 1 calc R U P A 1
H18H H 0.3295 0.7729 0.4737 0.157 Uiso 0.5 1 calc R U P A 1
C184 C 0.2979(14) 0.8042(19) 0.5065(11) 0.138(9) Uani 0.5 1 d D U P A 1
H18I H 0.2703 0.8004 0.4947 0.166 Uiso 0.5 1 calc R U P A 1
H18J H 0.2985 0.8350 0.5180 0.166 Uiso 0.5 1 calc R U P A 1
C185 C 0.3079(17) 0.7606(19) 0.5284(12) 0.159(13) Uani 0.5 1 d D U P A 1
H18K H 0.2871 0.7587 0.5426 0.238 Uiso 0.5 1 calc R U P A 1
H18L H 0.3353 0.7652 0.5399 0.238 Uiso 0.5 1 calc R U P A 1
H18M H 0.3076 0.7306 0.5166 0.238 Uiso 0.5 1 calc R U P A 1
C186 C 0.2559(15) 0.883(2) 0.4942(13) 0.166(13) Uani 0.5 1 d D U P . .
H18N H 0.2366 0.8779 0.5093 0.248 Uiso 0.5 1 calc R U P A 2
H18O H 0.2504 0.8587 0.4779 0.248 Uiso 0.5 1 calc R U P A 2
H18P H 0.2523 0.9154 0.4856 0.248 Uiso 0.5 1 calc R U P A 2
C200 C 0.4414(9) 0.8939(13) 0.1437(7) 0.062(10) Uani 0.5 1 d . . P . .
C201 C 0.4094(15) 0.8606(14) 0.1294(9) 0.078(12) Uiso 0.5 1 d . . P . .
C205 C 0.4155(13) 0.9552(15) 0.5179(10) 0.202(16) Uiso 1 1 d . . . . .
C71' C 0.4323(7) 1.2409(7) 0.1539(4) 0.123(6) Uani 0.5 1 d D . P Q 2
H71C H 0.4606 1.2308 0.1509 0.147 Uiso 0.5 1 calc R U P Q 2
H71D H 0.4133 1.2269 0.1370 0.147 Uiso 0.5 1 calc R U P Q 2
C73' C 0.430(2) 1.2958(10) 0.1513(11) 0.200 Uiso 0.5 1 d D U P Q 2
H73C H 0.4493 1.3109 0.1676 0.240 Uiso 0.5 1 calc R U P Q 2
H73D H 0.4016 1.3070 0.1536 0.240 Uiso 0.5 1 calc R U P Q 2
C74' C 0.441(2) 1.3110(19) 0.1194(12) 0.200 Uiso 0.5 1 d D U P Q 2
H74D H 0.4399 1.3463 0.1174 0.300 Uiso 0.5 1 calc R U P Q 2
H74E H 0.4220 1.2960 0.1035 0.300 Uiso 0.5 1 calc R U P Q 2
H74F H 0.4695 1.3001 0.1174 0.300 Uiso 0.5 1 calc R U P Q 2
C94' C 0.5690(10) 0.4591(9) 0.3437(9) 0.169(13) Uani 0.5 1 d D . P S 2
H94C H 0.5398 0.4651 0.3464 0.203 Uiso 0.5 1 calc R U P S 2
H94D H 0.5861 0.4770 0.3601 0.203 Uiso 0.5 1 calc R U P S 2
C96' C 0.6243(16) 0.396(2) 0.3501(16) 0.200 Uiso 0.5 1 d D U P S 2
H96C H 0.6303 0.3617 0.3533 0.300 Uiso 0.5 1 calc R U P S 2
H96D H 0.6394 0.4150 0.3667 0.300 Uiso 0.5 1 calc R U P S 2
H96E H 0.6330 0.4064 0.3307 0.300 Uiso 0.5 1 calc R U P S 2
O1S O 0.7075(12) 0.9179(14) 0.2728(9) 0.152(13) Uiso 0.5 1 d . . P . .
O6X O 0.804(2) 0.710(3) 0.2349(16) 0.12(2) Uiso 0.25 1 d . . P B 2
O11X O 0.6240(16) 0.8529(18) 0.1737(14) 0.195(19) Uiso 0.5 1 d . . P C 2
O12X O 0.2072(19) 1.032(2) 0.1405(13) 0.068(16) Uiso 0.25 1 d . . P D 2
O16X O 1.010(3) 0.808(4) 0.219(2) 0.22(4) Uiso 0.25 1 d . . P E 2
O26X O 0.685(3) 0.748(4) 0.659(2) 0.21(4) Uiso 0.25 1 d . . P . .
C15X C 0.2766(9) 1.0555(10) 0.4314(7) 0.155(7) Uani 0.5 1 d . . P W 2
H15I H 0.2990 1.0583 0.4183 0.186 Uiso 0.5 1 calc R U P W 2
H15J H 0.2891 1.0616 0.4526 0.186 Uiso 0.5 1 calc R U P W 2
C16X C 0.1605(7) 0.8337(15) 0.3085(9) 0.090(14) Uiso 0.5 1 d D . P X 2
H16O H 0.1360 0.8385 0.3194 0.108 Uiso 0.5 1 calc R U P X 2
H16P H 0.1720 0.8012 0.3141 0.108 Uiso 0.5 1 calc R U P X 2
C17X C 0.2571(6) 0.7282(9) 0.3850(5) 0.119(8) Uani 0.5 1 d D . P Y 2
H17Q H 0.2471 0.7616 0.3876 0.143 Uiso 0.5 1 calc R U P Y 2
H17R H 0.2651 0.7139 0.4053 0.143 Uiso 0.5 1 calc R U P Y 2
C16Y C 0.1883(6) 0.8667(11) 0.3177(5) 0.148(9) Uani 0.5 1 d D . P X 2
H16Q H 0.1962 0.8627 0.3399 0.177 Uiso 0.5 1 calc R U P X 2
H16R H 0.1754 0.8990 0.3144 0.177 Uiso 0.5 1 calc R U P X 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
Cd Cd -0.6209 1.4088 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.1381 1.8720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0073 '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
O8 Cd1 O20 81.6(5) . .
O8 Cd1 O7 70.0(5) . .
O20 Cd1 O7 112.4(5) . .
O8 Cd1 O21 116.0(5) . .
O20 Cd1 O21 70.0(5) . .
O7 Cd1 O21 70.2(5) . .
O8 Cd1 O56 97.6(9) . .
O20 Cd1 O56 152.6(11) . .
O7 Cd1 O56 92.7(11) . .
O21 Cd1 O56 132.1(10) . .
O8 Cd1 O55 92.3(16) . .
O20 Cd1 O55 89.1(16) . .
O7 Cd1 O55 148.8(16) . .
O21 Cd1 O55 140.6(16) . .
O56 Cd1 O55 63.5(19) . .
O1S Cd2 O58 92.4(15) . .
O1S Cd2 O29 103.7(14) . 2_655
O58 Cd2 O29 106.2(6) . 2_655
O1S Cd2 O61 61.4(14) . .
O58 Cd2 O61 150.3(7) . .
O29 Cd2 O61 94.3(6) 2_655 .
O1S Cd2 O11 120.9(15) . .
O58 Cd2 O11 88.2(6) . .
O29 Cd2 O11 132.6(5) 2_655 .
O61 Cd2 O11 93.6(6) . .
O1S Cd2 O10 53.9(14) . .
O58 Cd2 O10 73.7(6) . .
O29 Cd2 O10 157.2(5) 2_655 .
O61 Cd2 O10 79.0(5) . .
O11 Cd2 O10 70.0(5) . .
O1S Cd2 O30 39.2(14) . 2_655
O58 Cd2 O30 81.2(6) . 2_655
O29 Cd2 O30 71.2(5) 2_655 2_655
O61 Cd2 O30 85.5(5) . 2_655
O11 Cd2 O30 156.1(5) . 2_655
O10 Cd2 O30 86.4(5) . 2_655
O1S Cd2 O14 132.9(14) . 2_655
O58 Cd2 O14 134.7(6) . 2_655
O29 Cd2 O14 66.8(5) 2_655 2_655
O61 Cd2 O14 73.1(5) . 2_655
O11 Cd2 O14 71.1(4) . 2_655
O10 Cd2 O14 129.8(4) . 2_655
O30 Cd2 O14 130.6(4) 2_655 2_655
O1S Cd2 O59 141.0(15) . .
O58 Cd2 O59 52.4(6) . .
O29 Cd2 O59 75.6(6) 2_655 .
O61 Cd2 O59 156.7(6) . .
O11 Cd2 O59 79.0(6) . .
O10 Cd2 O59 117.9(5) . .
O30 Cd2 O59 110.1(6) 2_655 .
O14 Cd2 O59 83.6(6) 2_655 .
O18 Ga1 O1 94.4(6) . .
O18 Ga1 O2 175.7(5) . .
O1 Ga1 O2 86.4(5) . .
O18 Ga1 O17 86.9(5) . .
O1 Ga1 O17 178.1(6) . .
O2 Ga1 O17 92.3(5) . .
O18 Ga1 O37 93.9(5) . .
O1 Ga1 O37 89.6(6) . .
O2 Ga1 O37 90.4(6) . .
O17 Ga1 O37 88.9(5) . .
O18 Ga1 O38 89.9(5) . .
O1 Ga1 O38 93.8(5) . .
O2 Ga1 O38 85.9(5) . .
O17 Ga1 O38 87.6(5) . .
O37 Ga1 O38 174.8(6) . .
O40 Ga2 O26 89.9(5) . .
O40 Ga2 O2 91.9(5) . .
O26 Ga2 O2 96.6(5) . .
O40 Ga2 O3 95.8(5) . .
O26 Ga2 O3 173.1(5) . .
O2 Ga2 O3 87.1(5) . .
O40 Ga2 O39 177.3(5) . .
O26 Ga2 O39 87.5(5) . .
O2 Ga2 O39 89.3(5) . .
O3 Ga2 O39 86.8(5) . .
O40 Ga2 O25 92.4(5) . .
O26 Ga2 O25 86.2(5) . .
O2 Ga2 O25 174.9(5) . .
O3 Ga2 O25 89.7(5) . .
O39 Ga2 O25 86.6(5) . .
O27 Ga3 O16 93.2(6) . .
O27 Ga3 O17 177.5(5) . .
O16 Ga3 O17 87.0(5) . .
O27 Ga3 O26 85.7(5) . .
O16 Ga3 O26 175.7(5) . .
O17 Ga3 O26 94.4(5) . .
O27 Ga3 O41 89.2(5) . .
O16 Ga3 O41 93.2(5) . .
O17 Ga3 O41 88.3(5) . .
O26 Ga3 O41 90.9(5) . .
O27 Ga3 O42 93.3(5) . .
O16 Ga3 O42 92.7(5) . .
O17 Ga3 O42 89.2(5) . .
O26 Ga3 O42 83.2(5) . .
O41 Ga3 O42 173.4(5) . .
O43 Ga4 O36 89.5(5) . .
O43 Ga4 O5 88.3(5) . .
O36 Ga4 O5 177.7(6) . .
O43 Ga4 O4 89.2(5) . .
O36 Ga4 O4 91.8(5) . .
O5 Ga4 O4 87.6(5) . .
O43 Ga4 O44 179.3(6) . .
O36 Ga4 O44 90.5(5) . .
O5 Ga4 O44 91.7(6) . .
O4 Ga4 O44 91.5(5) . .
O43 Ga4 O35 89.4(5) . .
O36 Ga4 O35 86.6(5) . .
O5 Ga4 O35 94.0(5) . .
O4 Ga4 O35 177.9(5) . .
O44 Ga4 O35 89.9(6) . .
O45 Ga5 O24 87.3(5) . .
O45 Ga5 O34 90.1(6) . .
O24 Ga5 O34 92.4(6) . .
O45 Ga5 O35 89.8(6) . .
O24 Ga5 O35 176.0(6) . .
O34 Ga5 O35 84.8(6) . .
O45 Ga5 O46 178.1(6) . .
O24 Ga5 O46 92.3(6) . .
O34 Ga5 O46 91.8(6) . .
O35 Ga5 O46 90.7(6) . .
O45 Ga5 O23 89.4(6) . .
O24 Ga5 O23 86.4(5) . .
O34 Ga5 O23 178.7(6) . .
O35 Ga5 O23 96.3(6) . .
O46 Ga5 O23 88.7(6) . .
O47 Ga6 O22 92.4(6) . .
O47 Ga6 O6 93.7(6) . .
O22 Ga6 O6 91.8(6) . .
O47 Ga6 O23 91.6(6) . .
O22 Ga6 O23 87.0(6) . .
O6 Ga6 O23 174.6(6) . .
O47 Ga6 O5 91.1(6) . .
O22 Ga6 O5 176.2(6) . .
O6 Ga6 O5 86.4(5) . .
O23 Ga6 O5 94.4(6) . .
O47 Ga6 O48 177.9(6) . .
O22 Ga6 O48 85.9(6) . .
O6 Ga6 O48 87.4(6) . .
O23 Ga6 O48 87.2(6) . .
O5 Ga6 O48 90.7(6) . .
O31 Ga7 O9 94.6(6) 2_655 .
O31 Ga7 O49 92.3(6) 2_655 .
O9 Ga7 O49 94.7(6) . .
O31 Ga7 O8 177.5(6) 2_655 .
O9 Ga7 O8 87.9(6) . .
O49 Ga7 O8 87.2(7) . .
O31 Ga7 O50 90.8(6) 2_655 .
O9 Ga7 O50 92.0(6) . .
O49 Ga7 O50 172.4(7) . .
O8 Ga7 O50 89.4(7) . .
O31 Ga7 O32 86.0(6) 2_655 2_655
O9 Ga7 O32 179.2(6) . 2_655
O49 Ga7 O32 85.9(6) . 2_655
O8 Ga7 O32 91.5(6) . 2_655
O50 Ga7 O32 87.4(6) . 2_655
O51 Ga8 O20 95.5(7) . .
O51 Ga8 O7 83.4(7) . .
O20 Ga8 O7 177.6(8) . .
O51 Ga8 O21 92.9(7) . .
O20 Ga8 O21 87.3(7) . .
O7 Ga8 O21 90.6(7) . .
O51 Ga8 O8 89.1(7) . .
O20 Ga8 O8 96.8(7) . .
O7 Ga8 O8 85.3(6) . .
O21 Ga8 O8 175.2(8) . .
O54 Ga9 O20 88.7(6) . .
O54 Ga9 O32 88.8(5) . 2_655
O20 Ga9 O32 98.9(6) . 2_655
O54 Ga9 O53 178.9(7) . .
O20 Ga9 O53 92.3(6) . .
O32 Ga9 O53 90.7(6) 2_655 .
O54 Ga9 O33 87.6(6) . 2_655
O20 Ga9 O33 173.5(6) . 2_655
O32 Ga9 O33 86.4(6) 2_655 2_655
O53 Ga9 O33 91.4(6) . 2_655
O54 Ga9 O19 86.8(5) . .
O20 Ga9 O19 86.4(6) . .
O32 Ga9 O19 173.0(6) 2_655 .
O53 Ga9 O19 93.7(6) . .
O33 Ga9 O19 88.0(6) 2_655 .
C2 O1 Ga1 111.4(11) . .
C3 O2 Ga1 104.9(12) . .
C3 O2 Ga2 110.3(12) . .
Ga1 O2 Ga2 144.2(7) . .
C4 O3 Ga2 108.8(10) . .
C9 O4 Ga4 109.0(11) . .
C10 O5 Ga4 107.8(13) . .
C10 O5 Ga6 105.8(13) . .
Ga4 O5 Ga6 146.1(7) . .
C11 O6 Ga6 110.6(11) . .
C16 O7 Ga8 109.6(13) . .
C16 O7 Cd1 106.7(11) . .
C17 O8 Ga8 109.3(14) . .
C17 O8 Ga7 102.9(14) . .
Ga8 O8 Ga7 145.4(8) . .
C17 O8 Cd1 113.1(13) . .
Ga7 O8 Cd1 137.0(8) . .
C18 O9 Ga7 110.2(13) . .
C23 O10 Cd2 113.6(15) . .
C24 O11 Cd2 117.6(13) . .
C47 O14 Cd2 139.7(11) . 2_655
C53 O16 Ga3 109.1(11) . .
C54 O17 Ga3 105.8(11) . .
C54 O17 Ga1 106.1(11) . .
Ga3 O17 Ga1 146.7(7) . .
C55 O18 Ga1 110.3(13) . .
C81 O19 Ga9 108.6(13) . .
C82 O20 Ga8 109.5(16) . .
C82 O20 Ga9 107.6(16) . .
Ga8 O20 Ga9 141.7(8) . .
C82 O20 Cd1 112.6(15) . .
Ga9 O20 Cd1 131.9(7) . .
C83 O21 Ga8 108.7(14) . .
C83 O21 Cd1 107.4(12) . .
C88 O22 Ga6 109.7(12) . .
C89 O23 Ga6 106.2(12) . .
C89 O23 Ga5 109.1(12) . .
Ga6 O23 Ga5 143.8(8) . .
C90 O24 Ga5 108.2(12) . .
C121 O25 Ga2 108.5(12) . .
C122 O26 Ga2 105.6(12) . .
C122 O26 Ga3 109.5(12) . .
Ga2 O26 Ga3 139.3(7) . .
C123 O27 Ga3 112.1(12) . .
C129 O29 Cd2 116.3(12) . 2_655
C130 O30 O1S 149.2(19) . 2_655
C130 O30 Cd2 114.6(12) . 2_655
O1S O30 Cd2 42.1(15) 2_655 2_655
C135 O31 Ga7 110.1(14) . 2_655
C136 O32 Ga9 108.8(14) . 2_655
C136 O32 Ga7 106.7(13) . 2_655
Ga9 O32 Ga7 144.2(9) 2_655 2_655
C137 O33 Ga9 109.6(14) . 2_655
C142 O34 Ga5 109.7(13) . .
C143 O35 Ga5 108.0(12) . .
C143 O35 Ga4 107.8(12) . .
Ga5 O35 Ga4 144.0(8) . .
C144 O36 Ga4 107.7(12) . .
N6 O48 Ga6 139(2) . .
N6 O56 Cd1 97(3) . .
N2 O58 Cd2 103.2(16) . .
N2 O59 Cd2 86.8(14) . .
N3 O61 Cd2 123.2(15) . .
O126 O119 O125 111(3) 5_676 5_676
O121 O123 C205 169(4) 5_676 .
O102 N1 O103 115(4) . .
O102 N1 O101 125(4) . .
O103 N1 O101 120(4) . .
O58 N2 O59 117(2) . .
O58 N2 O60 119(2) . .
O59 N2 O60 124(2) . .
O63 N3 O61 119(2) . .
O63 N3 O62 116(2) . .
O61 N3 O62 125(2) . .
O48 N6 O56 124(3) . .
O48 N6 O57 112(3) . .
O56 N6 O57 124(3) . .
C6 C1 C2 119.5(17) . .
C6 C1 C28 123.3(18) . .
C2 C1 C28 117.1(18) . .
O1 C2 C3 117.8(19) . .
O1 C2 C1 126.9(17) . .
C3 C2 C1 115(2) . .
C2 C3 O2 118.9(19) . .
C2 C3 C4 128(2) . .
O2 C3 C4 113.1(19) . .
O3 C4 C5 126.3(18) . .
O3 C4 C3 120.3(17) . .
C5 C4 C3 113.4(19) . .
C6 C5 C4 120.4(18) . .
C6 C5 C7 121.9(17) . .
C4 C5 C7 117.7(18) . .
C5 C6 C1 123.6(17) . .
C5 C6 H6 118.2 . .
C1 C6 H6 118.2 . .
C5 C7 C29 118.5(15) . .
C5 C7 C8 110.8(14) . .
C29 C7 C8 112.5(14) . .
C5 C7 H7 104.5 . .
C29 C7 H7 104.5 . .
C8 C7 H7 104.5 . .
C9 C8 C13 120.6(18) . .
C9 C8 C7 119(2) . .
C13 C8 C7 120.1(17) . .
C8 C9 C10 117.9(19) . .
C8 C9 O4 126(2) . .
C10 C9 O4 116.5(17) . .
C11 C10 C9 123.5(19) . .
C11 C10 O5 117(2) . .
C9 C10 O5 119(2) . .
O6 C11 C10 118.6(19) . .
O6 C11 C12 124.7(19) . .
C10 C11 C12 117(2) . .
C13 C12 C11 119.6(18) . .
C13 C12 C14 123.0(18) . .
C11 C12 C14 117.4(19) . .
C8 C13 C12 121.4(17) . .
C8 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C12 C14 C33 116.3(16) . .
C12 C14 C15 106.9(14) . .
C33 C14 C15 116.1(15) . .
C12 C14 H14 105.5 . .
C33 C14 H14 105.5 . .
C15 C14 H14 105.5 . .
C20 C15 C16 117.7(19) . .
C20 C15 C14 120.5(18) . .
C16 C15 C14 122(2) . .
C17 C16 C15 121(2) . .
C17 C16 O7 118(2) . .
C15 C16 O7 121(2) . .
C16 C17 O8 117(2) . .
C16 C17 C18 121(2) . .
O8 C17 C18 122(2) . .
O9 C18 C19 129(2) . .
O9 C18 C17 114(2) . .
C19 C18 C17 117(2) . .
C18 C19 C20 119.3(19) . .
C18 C19 C21 115(2) . .
C20 C19 C21 125.4(19) . .
C15 C20 C19 123.0(18) . .
C15 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C22 C21 C37 113.2(16) . .
C22 C21 C19 109.1(14) . .
C37 C21 C19 110.4(16) . .
C22 C21 H21 108.0 . .
C37 C21 H21 108.0 . .
C19 C21 H21 108.0 . .
C27 C22 C23 115(2) . .
C27 C22 C21 123.6(19) . .
C23 C22 C21 121(2) . .
C24 C23 O10 117(2) . .
C24 C23 C22 125(2) . .
O10 C23 C22 118(3) . .
O11 C24 C23 122(2) . .
O11 C24 C25 123(2) . .
C23 C24 C25 116(2) . .
O12 C25 C24 114(2) . .
O12 C25 C26 121(2) . .
C24 C25 C26 124(2) . .
C25 C26 C27 115(2) . .
C25 C26 C28 122(2) . .
C27 C26 C28 123.0(18) . .
C22 C27 C26 124.1(18) . .
C22 C27 H27 117.9 . .
C26 C27 H27 117.9 . .
C1 C28 C41 117.9(17) . .
C1 C28 C26 108.9(15) . .
C41 C28 C26 112.0(17) . .
C1 C28 H28 105.7 . .
C41 C28 H28 105.7 . .
C26 C28 H28 105.7 . .
C30 C29 C7 116.6(15) . .
C30 C29 H29A 108.1 . .
C7 C29 H29A 108.1 . .
C30 C29 H29B 108.1 . .
C7 C29 H29B 108.1 . .
H29A C29 H29B 107.3 . .
C29 C30 C31 111.1(15) . .
C29 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C30 C31 C32 107.4(15) . .
C30 C31 H31A 110.2 . .
C32 C31 H31A 110.2 . .
C30 C31 H31B 110.2 . .
C32 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
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 . .
C34 C33 C14 112.2(15) . .
C34 C33 H33A 109.2 . .
C14 C33 H33A 109.2 . .
C34 C33 H33B 109.2 . .
C14 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 C35 107.9(14) . .
C33 C34 H34A 110.1 . .
C35 C34 H34A 110.1 . .
C33 C34 H34B 110.1 . .
C35 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
C34 C35 C36 104.4(14) . .
C34 C35 H35A 110.9 . .
C36 C35 H35A 110.9 . .
C34 C35 H35B 110.9 . .
C36 C35 H35B 110.9 . .
H35A C35 H35B 108.9 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C21 C37 C38 112.9(16) . .
C21 C37 H37A 109.0 . .
C38 C37 H37A 109.0 . .
C21 C37 H37B 109.0 . .
C38 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
C39 C38 C37 110.8(18) . .
C39 C38 H38A 109.5 . .
C37 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C40 C39 C38 110(2) . .
C40 C39 H39A 109.6 . .
C38 C39 H39A 109.6 . .
C40 C39 H39B 109.6 . .
C38 C39 H39B 109.6 . .
H39A C39 H39B 108.1 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C28 117.0(17) . .
C42 C41 H41A 108.0 . .
C28 C41 H41A 108.0 . .
C42 C41 H41B 108.0 . .
C28 C41 H41B 108.0 . .
H41A C41 H41B 107.3 . .
C41 C42 C43 107.4(16) . .
C41 C42 H42A 110.2 . .
C43 C42 H42A 110.2 . .
C41 C42 H42B 110.2 . .
C43 C42 H42B 110.2 . .
H42A C42 H42B 108.5 . .
C42 C43 C44 104.2(17) . .
C42 C43 H43A 110.9 . .
C44 C43 H43A 110.9 . .
C42 C43 H43B 110.9 . .
C44 C43 H43B 110.9 . .
H43A C43 H43B 108.9 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C98 127.3(17) . .
C50 C45 C46 111.9(16) . .
C98 C45 C46 120.7(18) . .
C47 C46 O13 113(2) . .
C47 C46 C45 126.0(17) . .
O13 C46 C45 121(2) . .
O14 C47 C46 122(2) . .
O14 C47 C48 120.6(19) . .
C46 C47 C48 117.8(19) . .
C49 C48 O15 123(2) . .
C49 C48 C47 121.5(19) . .
O15 C48 C47 115.7(19) . .
C48 C49 C50 118.3(18) . .
C48 C49 C51 123(2) . .
C50 C49 C51 119(2) . .
C45 C50 C49 124.2(17) . .
C45 C50 H50 117.9 . .
C49 C50 H50 117.9 . .
C58 C51 C49 114.5(14) . .
C58 C51 C52 112.5(16) . .
C49 C51 C52 108.2(12) . .
C58 C51 H51 107.1 . .
C49 C51 H51 107.1 . .
C52 C51 H51 107.1 . .
C57 C52 C53 118(2) . .
C57 C52 C51 122.9(19) . .
C53 C52 C51 119(2) . .
O16 C53 C54 117.5(19) . .
O16 C53 C52 123(2) . .
C54 C53 C52 120(2) . .
C55 C54 C53 119.6(19) . .
C55 C54 O17 120.8(18) . .
C53 C54 O17 119.6(19) . .
C54 C55 C56 122.8(17) . .
C54 C55 O18 116(2) . .
C56 C55 O18 121(2) . .
C57 C56 C55 116.4(18) . .
C57 C56 C98 121(2) . 2_655
C55 C56 C98 122(2) . 2_655
C52 C57 C56 123.2(19) . .
C52 C57 H57 118.4 . .
C56 C57 H57 118.4 . .
C59 C58 C51 107.5(13) . .
C59 C58 H58A 110.2 . .
C51 C58 H58A 110.2 . .
C59 C58 H58B 110.2 . .
C51 C58 H58B 110.2 . .
H58A C58 H58B 108.5 . .
C60 C59 C58 108.7(16) . .
C60 C59 H59A 109.9 . .
C58 C59 H59A 109.9 . .
C60 C59 H59B 109.9 . .
C58 C59 H59B 109.9 . .
H59A C59 H59B 108.3 . .
C59 C60 C61 109.3(18) . .
C59 C60 H60A 109.8 . .
C61 C60 H60A 109.8 . .
C59 C60 H60B 109.8 . .
C61 C60 H60B 109.8 . .
H60A C60 H60B 108.3 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C98 C70 C71 111.1(15) . .
C98 C70 H70A 109.4 . .
C71 C70 H70A 109.4 . .
C98 C70 H70B 109.4 . .
C71 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C73 C71 C70 106.6(14) . .
C73 C71 H71A 110.4 . .
C70 C71 H71A 110.4 . .
C73 C71 H71B 110.4 . .
C70 C71 H71B 110.4 . .
H71A C71 H71B 108.6 . .
C74 C73 C71 107.9(18) . .
C74 C73 H73A 110.1 . .
C71 C73 H73A 110.1 . .
C74 C73 H73B 110.1 . .
C71 C73 H73B 110.1 . .
H73A C73 H73B 108.4 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C81 C80 C85 120.0(19) . .
C81 C80 C110 119(3) . 2_655
C85 C80 C110 121(2) . 2_655
C80 C81 C82 119(2) . .
C80 C81 O19 124(2) . .
C82 C81 O19 117(2) . .
C81 C82 C83 124(2) . .
C81 C82 O20 120(3) . .
C83 C82 O20 116(2) . .
O21 C83 C82 118(2) . .
O21 C83 C84 126(2) . .
C82 C83 C84 116(2) . .
C85 C84 C83 118(2) . .
C85 C84 C86 125(2) . .
C83 C84 C86 117(2) . .
C84 C85 C80 122(2) . .
C84 C85 H85 118.9 . .
C80 C85 H85 118.9 . .
C93 C86 C84 113(2) . .
C93 C86 C87 111.4(19) . .
C84 C86 C87 110.8(15) . .
C93 C86 H86 107.2 . .
C84 C86 H86 107.2 . .
C87 C86 H86 107.2 . .
C88 C87 C92 115.2(19) . .
C88 C87 C86 119.7(19) . .
C92 C87 C86 125(2) . .
C89 C88 O22 117(2) . .
C89 C88 C87 119(2) . .
O22 C88 C87 123.8(19) . .
C88 C89 C90 124(2) . .
C88 C89 O23 119.8(19) . .
C90 C89 O23 116(2) . .
C89 C90 O24 120(2) . .
C89 C90 C91 119(2) . .
O24 C90 C91 120(2) . .
C92 C91 C90 116.4(19) . .
C92 C91 C110 123(2) . .
C90 C91 C110 121(2) . .
C91 C92 C87 126(2) . .
C91 C92 H92 117.2 . .
C87 C92 H92 117.2 . .
C94 C93 C86 114(2) . .
C94 C93 H93A 108.8 . .
C86 C93 H93A 108.8 . .
C94 C93 H93B 108.8 . .
C86 C93 H93B 108.8 . .
H93A C93 H93B 107.7 . .
C93 C94 C95 113(4) . .
C93 C94 H94A 109.0 . .
C95 C94 H94A 109.0 . .
C93 C94 H94B 109.0 . .
C95 C94 H94B 109.0 . .
H94A C94 H94B 107.8 . .
C94 C95 C97 107(3) . .
C94 C95 H95A 110.4 . .
C97 C95 H95A 110.4 . .
C94 C95 H95B 110.4 . .
C97 C95 H95B 110.4 . .
H95A C95 H95B 108.6 . .
C96' C96 H96A 110.2 . .
C96' C96 H96B 110.1 . .
H96A C96 H96B 108.5 . .
C95 C97 H97A 109.5 . .
C95 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C95 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C45 C98 C70 111.4(14) . .
C45 C98 C56 110.7(14) . 2_655
C70 C98 C56 116.2(17) . 2_655
C45 C98 H98 105.9 . .
C70 C98 H98 105.9 . .
C56 C98 H98 105.9 2_655 .
C80 C110 C91 110.3(18) 2_655 .
C80 C110 C111 118(2) 2_655 .
C91 C110 C111 107.3(19) . .
C80 C110 H110 106.9 2_655 .
C91 C110 H110 106.9 . .
C111 C110 H110 106.9 . .
C112 C111 C110 102.7(19) . .
C112 C111 H11C 111.2 . .
C110 C111 H11C 111.2 . .
C112 C111 H11D 111.2 . .
C110 C111 H11D 111.2 . .
H11C C111 H11D 109.1 . .
C113 C112 C111 108(2) . .
C113 C112 H11E 110.1 . .
C111 C112 H11E 110.1 . .
C113 C112 H11F 110.1 . .
C111 C112 H11F 110.1 . .
H11E C112 H11F 108.4 . .
C114 C113 C112 109(2) . .
C114 C113 H11G 109.9 . .
C112 C113 H11G 109.9 . .
C114 C113 H11H 109.9 . .
C112 C113 H11H 109.9 . .
H11G C113 H11H 108.3 . .
C113 C114 H11I 109.5 . .
C113 C114 H11J 109.5 . .
H11I C114 H11J 109.5 . .
C113 C114 H11K 109.5 . .
H11I C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
C125 C120 C121 118.7(17) . .
C125 C120 C147 121(2) . .
C121 C120 C147 120.3(18) . .
C122 C121 C120 119.3(19) . .
C122 C121 O25 116(2) . .
C120 C121 O25 124.5(18) . .
C121 C122 O26 123(2) . .
C121 C122 C123 125.6(19) . .
O26 C122 C123 111(2) . .
O27 C123 C124 128.0(19) . .
O27 C123 C122 119(2) . .
C124 C123 C122 113(2) . .
C125 C124 C123 119.6(18) . .
C125 C124 C126 125(2) . .
C123 C124 C126 115(2) . .
C124 C125 C120 123.9(19) . .
C124 C125 H125 118.0 . .
C120 C125 H125 118.0 . .
C127 C126 C148 113.1(17) . .
C127 C126 C124 110.5(16) . .
C148 C126 C124 112.8(18) . .
C127 C126 H126 106.6 . .
C148 C126 H126 106.6 . .
C124 C126 H126 106.6 . .
C128 C127 C132 116(2) . .
C128 C127 C126 121(2) . .
C132 C127 C126 123.7(18) . .
C127 C128 C129 122(2) . .
C127 C128 O28 122.6(19) . .
C129 C128 O28 115.1(19) . .
C130 C129 C128 120(2) . .
C130 C129 O29 119.4(18) . .
C128 C129 O29 120.2(19) . .
C129 C130 O30 116.8(18) . .
C129 C130 C131 121(2) . .
O30 C130 C131 122.6(19) . .
C132 C131 C130 115(2) . .
C132 C131 C133 123.3(18) . .
C130 C131 C133 121.7(18) . .
C131 C132 C127 125.9(19) . .
C131 C132 H132 117.1 . .
C127 C132 H132 117.1 . .
C134 C133 C160 119(2) . .
C134 C133 C131 107.8(14) . .
C160 C133 C131 112.2(17) . .
C134 C133 H133 105.5 . .
C160 C133 H133 105.5 . .
C131 C133 H133 105.5 . .
C139 C134 C135 119(2) . .
C139 C134 C133 119(2) . .
C135 C134 C133 121(2) . .
C136 C135 O31 119(2) . .
C136 C135 C134 119(2) . .
O31 C135 C134 122(2) . .
C135 C136 C137 122(2) . .
C135 C136 O32 118(2) . .
C137 C136 O32 120(2) . .
C136 C137 O33 115(3) . .
C136 C137 C138 121(2) . .
O33 C137 C138 124(2) . .
C139 C138 C137 115(2) . .
C139 C138 C140 127(2) . .
C137 C138 C140 117(2) . .
C138 C139 C134 124(2) . .
C138 C139 H139 117.8 . .
C134 C139 H139 117.8 . .
C170 C140 C138 112.4(19) . .
C170 C140 C141 112.0(19) . .
C138 C140 C141 106.4(16) . .
C170 C140 H140 108.7 . .
C138 C140 H140 108.7 . .
C141 C140 H140 108.7 . .
C146 C141 C142 118.4(19) . .
C146 C141 C140 125(2) . .
C142 C141 C140 116(2) . .
C143 C142 O34 117(2) . .
C143 C142 C141 120(2) . .
O34 C142 C141 123(2) . .
C142 C143 C144 123(2) . .
C142 C143 O35 120(2) . .
C144 C143 O35 116.9(18) . .
O36 C144 C143 120.8(18) . .
O36 C144 C145 121(2) . .
C143 C144 C145 119(2) . .
C146 C145 C144 118.2(19) . .
C146 C145 C147 120(2) . .
C144 C145 C147 122(2) . .
C141 C146 C145 121(2) . .
C141 C146 H146 119.4 . .
C145 C146 H146 119.4 . .
C120 C147 C145 111.9(16) . .
C120 C147 C180 117.2(19) . .
C145 C147 C180 109.6(19) . .
C120 C147 H147 105.7 . .
C145 C147 H147 105.7 . .
C180 C147 H147 105.7 . .
C126 C148 C149 116(2) . .
C126 C148 H14A 108.3 . .
C149 C148 H14A 108.3 . .
C126 C148 H14B 108.3 . .
C149 C148 H14B 108.3 . .
H14A C148 H14B 107.4 . .
C150 C149 C148 114(2) . .
C150 C149 H14C 108.8 . .
C148 C149 H14C 108.8 . .
C150 C149 H14D 108.8 . .
C148 C149 H14D 108.8 . .
H14C C149 H14D 107.7 . .
C149 C150 C151 109(3) . .
C149 C150 H15A 109.8 . .
C151 C150 H15A 109.8 . .
C149 C150 H15B 109.8 . .
C151 C150 H15B 109.8 . .
H15A C150 H15B 108.3 . .
C150 C151 H15C 109.5 . .
C150 C151 H15D 109.5 . .
H15C C151 H15D 109.5 . .
C150 C151 H15E 109.5 . .
H15C C151 H15E 109.5 . .
H15D C151 H15E 109.5 . .
H15F C152 H15G 109.5 . .
H15F C152 H15H 109.5 . .
H15G C152 H15H 109.5 . .
C161 C160 C133 106.1(16) . .
C161 C160 H16A 110.5 . .
C133 C160 H16A 110.5 . .
C161 C160 H16B 110.5 . .
C133 C160 H16B 110.5 . .
H16A C160 H16B 108.7 . .
C160 C161 C162 102.9(18) . .
C160 C161 H16C 111.2 . .
C162 C161 H16C 111.2 . .
C160 C161 H16D 111.2 . .
C162 C161 H16D 111.2 . .
H16C C161 H16D 109.1 . .
C163 C162 C161 103.0(18) . .
C163 C162 H16E 111.2 . .
C161 C162 H16E 111.2 . .
C163 C162 H16F 111.2 . .
C161 C162 H16F 111.2 . .
H16E C162 H16F 109.1 . .
C162 C163 H16G 109.5 . .
C162 C163 H16H 109.5 . .
H16G C163 H16H 109.5 . .
C162 C163 H16I 109.5 . .
H16G C163 H16I 109.5 . .
H16H C163 H16I 109.5 . .
C16X C164 C165 113(3) . .
C16X C164 H16J 109.0 . .
C165 C164 H16J 109.0 . .
C16X C164 H16K 109.0 . .
C165 C164 H16K 109.1 . .
H16J C164 H16K 107.8 . .
C164 C165 H16L 109.5 . .
C164 C165 H16M 109.5 . .
H16L C165 H16M 109.5 . .
C164 C165 H16N 109.5 . .
H16L C165 H16N 109.5 . .
H16M C165 H16N 109.5 . .
C140 C170 C171 119(2) . .
C140 C170 H17A 107.7 . .
C171 C170 H17A 107.7 . .
C140 C170 H17B 107.7 . .
C171 C170 H17B 107.7 . .
H17A C170 H17B 107.1 . .
C172 C171 C170 104.8(18) . .
C172 C171 H17C 110.8 . .
C170 C171 H17C 110.8 . .
C172 C171 H17D 110.8 . .
C170 C171 H17D 110.8 . .
H17C C171 H17D 108.9 . .
C171 C172 C173 105.7(19) . .
C171 C172 H17E 110.6 . .
C173 C172 H17E 110.6 . .
C171 C172 H17F 110.6 . .
C173 C172 H17F 110.6 . .
H17E C172 H17F 108.7 . .
C172 C173 H17G 109.5 . .
C172 C173 H17H 109.5 . .
H17G C173 H17H 109.5 . .
C172 C173 H17I 109.5 . .
H17G C173 H17I 109.5 . .
H17H C173 H17I 109.5 . .
C175 C174 H17J 111.3 . .
C175 C174 H17K 111.3 . .
H17J C174 H17K 109.2 . .
C176 C175 C174 102(2) . .
C176 C175 H17L 111.3 . .
C174 C175 H17L 111.3 . .
C176 C175 H17M 111.3 . .
C174 C175 H17M 111.3 . .
H17L C175 H17M 109.2 . .
C175 C176 H17N 109.5 . .
C175 C176 H17O 109.5 . .
H17N C176 H17O 109.5 . .
C175 C176 H17P 109.5 . .
H17N C176 H17P 109.5 . .
H17O C176 H17P 109.5 . .
C147 C180 C183 120(2) . .
C147 C180 C181 112(2) . .
C147 C180 H18A 107.2 . .
C183 C180 H18A 107.2 . .
C147 C180 H18B 107.2 . .
C183 C180 H18B 107.2 . .
H18A C180 H18B 106.9 . .
C180 C181 C182 115(4) . .
C180 C181 H18C 108.5 . .
C182 C181 H18C 108.5 . .
C180 C181 H18D 108.5 . .
C182 C181 H18D 108.5 . .
H18C C181 H18D 107.5 . .
C181 C182 C186 112(4) . .
C181 C182 H18E 109.2 . .
C186 C182 H18E 109.2 . .
C181 C182 H18F 109.2 . .
C186 C182 H18F 109.2 . .
H18E C182 H18F 107.9 . .
C180 C183 C184 117(3) . .
C180 C183 H18G 108.1 . .
C184 C183 H18G 108.1 . .
C180 C183 H18H 108.1 . .
C184 C183 H18H 108.1 . .
H18G C183 H18H 107.3 . .
C183 C184 C185 105(3) . .
C183 C184 H18I 110.7 . .
C185 C184 H18I 110.7 . .
C183 C184 H18J 110.7 . .
C185 C184 H18J 110.7 . .
H18I C184 H18J 108.8 . .
C184 C185 H18K 109.5 . .
C184 C185 H18L 109.5 . .
H18K C185 H18L 109.5 . .
C184 C185 H18M 109.5 . .
H18K C185 H18M 109.5 . .
H18L C185 H18M 109.5 . .
C182 C186 H18N 109.5 . .
C182 C186 H18O 109.5 . .
H18N C186 H18O 109.5 . .
C182 C186 H18P 109.5 . .
H18N C186 H18P 109.5 . .
H18O C186 H18P 109.5 . .
O100 C201 C200 126(4) . .
C74' C73' H73C 110.0 . .
C74' C73' H73D 110.0 . .
H73C C73' H73D 108.4 . .
C73' C74' H74D 109.5 . .
C73' C74' H74E 109.5 . .
H74D C74' H74E 109.5 . .
C73' C74' H74F 109.5 . .
H74D C74' H74F 109.5 . .
H74E C74' H74F 109.5 . .
C96 C96' H96C 109.5 . .
C96 C96' H96D 109.5 . .
H96C C96' H96D 109.5 . .
C96 C96' H96E 109.5 . .
H96C C96' H96E 109.5 . .
H96D C96' H96E 109.5 . .
O30 O1S Cd2 99(2) 2_655 .
C164 C16X H16O 108.9 . .
C164 C16X H16P 109.0 . .
H16O C16X H16P 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.235(15) .
Cd1 O20 2.237(14) .
Cd1 O7 2.399(13) .
Cd1 O21 2.405(13) .
Cd1 O56 2.42(5) .
Cd1 O55 2.48(7) .
Cd2 O1S 1.64(4) .
Cd2 O58 2.231(18) .
Cd2 O29 2.264(12) 2_655
Cd2 O61 2.297(17) .
Cd2 O11 2.302(14) .
Cd2 O10 2.421(13) .
Cd2 O30 2.422(13) 2_655
Cd2 O14 2.539(13) 2_655
Cd2 O59 2.562(17) .
Ga1 O18 1.900(11) .
Ga1 O1 1.923(11) .
Ga1 O2 1.954(11) .
Ga1 O17 1.977(11) .
Ga1 O37 2.017(13) .
Ga1 O38 2.082(14) .
Ga2 O40 1.903(12) .
Ga2 O26 1.940(11) .
Ga2 O2 1.970(12) .
Ga2 O3 1.982(11) .
Ga2 O39 1.983(13) .
Ga2 O25 2.017(11) .
Ga3 O27 1.908(12) .
Ga3 O16 1.935(11) .
Ga3 O17 1.972(11) .
Ga3 O26 1.996(11) .
Ga3 O41 2.016(12) .
Ga3 O42 2.083(14) .
Ga4 O43 1.838(12) .
Ga4 O36 1.944(11) .
Ga4 O5 1.968(12) .
Ga4 O4 1.972(11) .
Ga4 O44 1.974(13) .
Ga4 O35 1.982(12) .
Ga5 O45 1.946(15) .
Ga5 O24 1.950(13) .
Ga5 O34 1.952(12) .
Ga5 O35 1.963(12) .
Ga5 O46 1.968(14) .
Ga5 O23 1.975(13) .
Ga6 O47 1.752(16) .
Ga6 O22 1.912(13) .
Ga6 O6 1.918(12) .
Ga6 O23 1.948(12) .
Ga6 O5 2.001(12) .
Ga6 O48 2.176(16) .
Ga7 O31 1.913(14) 2_655
Ga7 O9 1.925(13) .
Ga7 O49 1.973(15) .
Ga7 O8 2.004(14) .
Ga7 O50 2.006(15) .
Ga7 O32 2.021(13) 2_655
Ga8 O51 1.498(13) .
Ga8 O20 1.915(15) .
Ga8 O7 1.939(14) .
Ga8 O21 1.948(15) .
Ga8 O8 1.991(16) .
Ga9 O54 1.906(14) .
Ga9 O20 1.930(14) .
Ga9 O32 1.943(13) 2_655
Ga9 O53 1.945(13) .
Ga9 O33 1.996(14) 2_655
Ga9 O19 1.996(13) .
O1 C2 1.31(2) .
O2 C3 1.44(2) .
O3 C4 1.36(2) .
O4 C9 1.41(2) .
O5 C10 1.41(2) .
O6 C11 1.34(2) .
O7 C16 1.40(2) .
O8 C17 1.39(2) .
O9 C18 1.36(2) .
O10 C23 1.39(2) .
O11 C24 1.32(3) .
O12 C25 1.35(2) .
O13 C46 1.45(2) .
O14 C47 1.36(2) .
O14 Cd2 2.539(13) 2_655
O15 C48 1.37(2) .
O16 C53 1.36(2) .
O17 C54 1.39(2) .
O18 C55 1.41(2) .
O19 C81 1.38(2) .
O20 C82 1.41(2) .
O21 C83 1.38(3) .
O22 C88 1.38(2) .
O23 C89 1.41(2) .
O24 C90 1.39(2) .
O25 C121 1.40(2) .
O26 C122 1.44(2) .
O27 C123 1.34(2) .
O28 C128 1.39(2) .
O29 C129 1.47(2) .
O29 Cd2 2.264(12) 2_655
O30 C130 1.41(2) .
O30 O1S 1.55(4) 2_655
O30 Cd2 2.422(13) 2_655
O31 C135 1.39(2) .
O31 Ga7 1.913(14) 2_655
O32 C136 1.41(2) .
O32 Ga9 1.943(13) 2_655
O32 Ga7 2.021(13) 2_655
O33 C137 1.42(2) .
O33 Ga9 1.996(14) 2_655
O34 C142 1.38(2) .
O35 C143 1.38(2) .
O36 C144 1.36(2) .
O48 N6 1.273(19) .
O56 N6 1.28(2) .
O57 N6 1.31(2) .
O58 N2 1.244(17) .
O59 N2 1.259(17) .
O60 N2 1.295(17) .
O61 N3 1.295(17) .
O62 N3 1.298(17) .
O63 N3 1.287(18) .
O100 C201 1.22(5) .
O101 N1 1.29(2) .
O102 N1 1.28(2) .
O103 N1 1.29(2) .
O117 O129 1.77(7) 4_545
O119 O126 1.21(3) 5_676
O119 O125 1.31(3) 5_676
O121 O123 1.09(5) 5_676
O122 O11X 1.27(10) 2_655
O123 O121 1.09(5) 5_676
O123 C205 1.37(5) .
O125 O119 1.31(3) 5_676
O126 O119 1.21(3) 5_676
O129 O117 1.77(7) 4
C1 C6 1.41(2) .
C1 C2 1.43(3) .
C1 C28 1.49(2) .
C2 C3 1.35(2) .
C3 C4 1.47(3) .
C4 C5 1.41(2) .
C5 C6 1.37(2) .
C5 C7 1.50(2) .
C6 H6 0.9500 .
C7 C29 1.52(2) .
C7 C8 1.56(2) .
C7 H7 1.0000 .
C8 C9 1.36(2) .
C8 C13 1.37(2) .
C9 C10 1.41(3) .
C10 C11 1.39(3) .
C11 C12 1.41(3) .
C12 C13 1.40(2) .
C12 C14 1.51(2) .
C13 H13 0.9500 .
C14 C33 1.53(2) .
C14 C15 1.58(2) .
C14 H14 1.0000 .
C15 C20 1.37(2) .
C15 C16 1.38(3) .
C16 C17 1.37(3) .
C17 C18 1.43(3) .
C18 C19 1.37(3) .
C19 C20 1.41(2) .
C19 C21 1.54(3) .
C20 H20 0.9500 .
C21 C22 1.53(3) .
C21 C37 1.54(2) .
C21 H21 1.0000 .
C22 C27 1.38(2) .
C22 C23 1.44(3) .
C23 C24 1.39(3) .
C24 C25 1.39(3) .
C25 C26 1.44(3) .
C26 C27 1.44(3) .
C26 C28 1.51(3) .
C27 H27 0.9500 .
C28 C41 1.51(2) .
C28 H28 1.0000 .
C29 C30 1.48(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.487(16) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.536(17) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.50(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.510(17) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.554(17) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.54(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.47(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.35(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.46(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.528(19) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.533(19) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C50 1.35(2) .
C45 C98 1.44(2) .
C45 C46 1.47(3) .
C46 C47 1.36(3) .
C47 C48 1.39(2) .
C48 C49 1.36(2) .
C49 C50 1.47(3) .
C49 C51 1.54(2) .
C50 H50 0.9500 .
C51 C58 1.533(16) .
C51 C52 1.60(3) .
C51 H51 1.0000 .
C52 C57 1.36(3) .
C52 C53 1.39(2) .
C53 C54 1.37(2) .
C54 C55 1.34(2) .
C55 C56 1.38(2) .
C56 C57 1.36(2) .
C56 C98 1.55(2) 2_655
C57 H57 0.9500 .
C58 C59 1.521(16) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.47(3) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.543(17) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C70 C98 1.522(13) .
C70 C71 1.539(11) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C73 1.503(19) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C73 C74 1.50(2) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C80 C81 1.34(3) .
C80 C85 1.42(3) .
C80 C110 1.52(3) 2_655
C81 C82 1.36(3) .
C82 C83 1.40(3) .
C83 C84 1.45(3) .
C84 C85 1.36(3) .
C84 C86 1.49(3) .
C85 H85 0.9500 .
C86 C93 1.49(3) .
C86 C87 1.60(3) .
C86 H86 1.0000 .
C87 C88 1.41(3) .
C87 C92 1.43(3) .
C88 C89 1.32(3) .
C89 C90 1.37(3) .
C90 C91 1.40(3) .
C91 C92 1.32(3) .
C91 C110 1.53(3) .
C92 H92 0.9500 .
C93 C94 1.41(4) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.54(2) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C97 1.55(2) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C96' 1.56(2) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C56 1.55(2) 2_655
C98 H98 1.0000 .
C110 C80 1.52(3) 2_655
C110 C111 1.65(3) .
C110 H110 1.0000 .
C111 C112 1.61(3) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 C113 1.54(3) .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
C113 C114 1.44(3) .
C113 H11G 0.9900 .
C113 H11H 0.9900 .
C114 H11I 0.9800 .
C114 H11J 0.9800 .
C114 H11K 0.9800 .
C120 C125 1.37(2) .
C120 C121 1.38(2) .
C120 C147 1.50(3) .
C121 C122 1.30(3) .
C122 C123 1.47(3) .
C123 C124 1.43(3) .
C124 C125 1.36(3) .
C124 C126 1.54(3) .
C125 H125 0.9500 .
C126 C127 1.49(3) .
C126 C148 1.52(3) .
C126 H126 1.0000 .
C127 C128 1.37(3) .
C127 C132 1.40(3) .
C128 C129 1.38(3) .
C129 C130 1.38(3) .
C130 C131 1.43(3) .
C131 C132 1.38(2) .
C131 C133 1.56(3) .
C132 H132 0.9500 .
C133 C134 1.49(3) .
C133 C160 1.535(13) .
C133 H133 1.0000 .
C134 C139 1.38(3) .
C134 C135 1.40(3) .
C135 C136 1.35(3) .
C136 C137 1.39(3) .
C137 C138 1.43(3) .
C138 C139 1.35(3) .
C138 C140 1.53(3) .
C139 H139 0.9500 .
C140 C170 1.49(3) .
C140 C141 1.61(3) .
C140 H140 1.0000 .
C141 C146 1.37(3) .
C141 C142 1.44(3) .
C142 C143 1.33(3) .
C143 C144 1.37(3) .
C144 C145 1.44(3) .
C145 C146 1.41(3) .
C145 C147 1.51(3) .
C146 H146 0.9500 .
C147 C180 1.52(3) .
C147 H147 1.0000 .
C148 C149 1.527(18) .
C148 H14A 0.9900 .
C148 H14B 0.9900 .
C149 C150 1.520(19) .
C149 H14C 0.9900 .
C149 H14D 0.9900 .
C150 C151 1.54(2) .
C150 H15A 0.9900 .
C150 H15B 0.9900 .
C151 H15C 0.9800 .
C151 H15D 0.9800 .
C151 H15E 0.9800 .
C152 H15F 0.9800 .
C152 H15G 0.9800 .
C152 H15H 0.9800 .
C160 C161 1.53(2) .
C160 H16A 0.9900 .
C160 H16B 0.9900 .
C161 C162 1.55(2) .
C161 H16C 0.9900 .
C161 H16D 0.9900 .
C162 C163 1.53(2) .
C162 H16E 0.9900 .
C162 H16F 0.9900 .
C163 H16G 0.9800 .
C163 H16H 0.9800 .
C163 H16I 0.9800 .
C164 C16X 1.37(5) .
C164 C165 1.52(2) .
C164 H16J 0.9900 .
C164 H16K 0.9900 .
C165 H16L 0.9800 .
C165 H16M 0.9800 .
C165 H16N 0.9800 .
C170 C171 1.53(2) .
C170 H17A 0.9900 .
C170 H17B 0.9900 .
C171 C172 1.51(2) .
C171 H17C 0.9900 .
C171 H17D 0.9900 .
C172 C173 1.52(2) .
C172 H17E 0.9900 .
C172 H17F 0.9900 .
C173 H17G 0.9800 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
C174 C175 1.55(2) .
C174 H17J 0.9900 .
C174 H17K 0.9900 .
C175 C176 1.54(4) .
C175 H17L 0.9900 .
C175 H17M 0.9900 .
C176 H17N 0.9800 .
C176 H17O 0.9800 .
C176 H17P 0.9800 .
C180 C183 1.52(2) .
C180 C181 1.53(2) .
C180 H18A 0.9900 .
C180 H18B 0.9900 .
C181 C182 1.54(2) .
C181 H18C 0.9900 .
C181 H18D 0.9900 .
C182 C186 1.54(2) .
C182 H18E 0.9900 .
C182 H18F 0.9900 .
C183 C184 1.53(2) .
C183 H18G 0.9900 .
C183 H18H 0.9900 .
C184 C185 1.56(2) .
C184 H18I 0.9900 .
C184 H18J 0.9900 .
C185 H18K 0.9800 .
C185 H18L 0.9800 .
C185 H18M 0.9800 .
C186 H18N 0.9800 .
C186 H18O 0.9800 .
C186 H18P 0.9800 .
C200 C201 1.48(5) .
C73' C74' 1.56(2) .
C73' H73C 0.9900 .
C73' H73D 0.9900 .
C74' H74D 0.9800 .
C74' H74E 0.9800 .
C74' H74F 0.9800 .
C96' H96C 0.9800 .
C96' H96D 0.9800 .
C96' H96E 0.9800 .
O1S O30 1.55(4) 2_655
O11X O122 1.27(10) 2_655
C16X H16O 0.9900 .
C16X H16P 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cd2 O58 N2 O59 -7(3) . .
Cd2 O58 N2 O60 172(2) . .
Cd2 O59 N2 O58 6(3) . .
Cd2 O59 N2 O60 -173(3) . .
Cd2 O61 N3 O63 -154(2) . .
Cd2 O61 N3 O62 33(4) . .
Ga6 O48 N6 O56 105(5) . .
Ga6 O48 N6 O57 -71(5) . .
Cd1 O56 N6 O48 28(5) . .
Cd1 O56 N6 O57 -157(4) . .
Ga1 O1 C2 C3 -2(2) . .
Ga1 O1 C2 C1 170.7(15) . .
C6 C1 C2 O1 -176.4(17) . .
C28 C1 C2 O1 3(3) . .
C6 C1 C2 C3 -4(3) . .
C28 C1 C2 C3 175.9(17) . .
O1 C2 C3 O2 -5(3) . .
C1 C2 C3 O2 -178.0(15) . .
O1 C2 C3 C4 174.3(17) . .
C1 C2 C3 C4 1(3) . .
Ga1 O2 C3 C2 8.1(19) . .
Ga2 O2 C3 C2 -178.7(14) . .
Ga1 O2 C3 C4 -170.9(12) . .
Ga2 O2 C3 C4 2.3(17) . .
Ga2 O3 C4 C5 175.4(14) . .
Ga2 O3 C4 C3 -5.2(18) . .
C2 C3 C4 O3 -176.8(17) . .
O2 C3 C4 O3 2(2) . .
C2 C3 C4 C5 3(3) . .
O2 C3 C4 C5 -178.5(14) . .
O3 C4 C5 C6 176.1(16) . .
C3 C4 C5 C6 -3(2) . .
O3 C4 C5 C7 -1(3) . .
C3 C4 C5 C7 179.3(15) . .
C4 C5 C6 C1 1(3) . .
C7 C5 C6 C1 178.1(16) . .
C2 C1 C6 C5 3(3) . .
C28 C1 C6 C5 -176.5(17) . .
C6 C5 C7 C29 39(2) . .
C4 C5 C7 C29 -143.8(17) . .
C6 C5 C7 C8 -93.5(19) . .
C4 C5 C7 C8 83.9(19) . .
C5 C7 C8 C9 -87(2) . .
C29 C7 C8 C9 137.7(17) . .
C5 C7 C8 C13 85.2(19) . .
C29 C7 C8 C13 -50(2) . .
C13 C8 C9 C10 8(3) . .
C7 C8 C9 C10 179.7(15) . .
C13 C8 C9 O4 -172.2(15) . .
C7 C8 C9 O4 0(3) . .
Ga4 O4 C9 C8 -177.3(14) . .
Ga4 O4 C9 C10 2.9(18) . .
C8 C9 C10 C11 -4(3) . .
O4 C9 C10 C11 176.0(15) . .
C8 C9 C10 O5 177.5(15) . .
O4 C9 C10 O5 -3(2) . .
Ga4 O5 C10 C11 -177.8(13) . .
Ga6 O5 C10 C11 6.1(19) . .
Ga4 O5 C10 C9 0.9(19) . .
Ga6 O5 C10 C9 -175.1(13) . .
Ga6 O6 C11 C10 -9(2) . .
Ga6 O6 C11 C12 175.7(14) . .
C9 C10 C11 O6 -177.1(16) . .
O5 C10 C11 O6 2(3) . .
C9 C10 C11 C12 -1(3) . .
O5 C10 C11 C12 177.3(15) . .
O6 C11 C12 C13 178.3(16) . .
C10 C11 C12 C13 3(3) . .
O6 C11 C12 C14 -3(3) . .
C10 C11 C12 C14 -178.0(15) . .
C9 C8 C13 C12 -6(3) . .
C7 C8 C13 C12 -178.3(15) . .
C11 C12 C13 C8 1(3) . .
C14 C12 C13 C8 -178.3(16) . .
C13 C12 C14 C33 41(2) . .
C11 C12 C14 C33 -138.6(17) . .
C13 C12 C14 C15 -91.0(19) . .
C11 C12 C14 C15 89.9(19) . .
C12 C14 C15 C20 94(2) . .
C33 C14 C15 C20 -38(3) . .
C12 C14 C15 C16 -86(2) . .
C33 C14 C15 C16 142.3(19) . .
C20 C15 C16 C17 2(3) . .
C14 C15 C16 C17 -178.1(18) . .
C20 C15 C16 O7 178.2(17) . .
C14 C15 C16 O7 -2(3) . .
Ga8 O7 C16 C17 5(2) . .
Cd1 O7 C16 C17 -28(2) . .
Ga8 O7 C16 C15 -170.9(16) . .
Cd1 O7 C16 C15 155.7(15) . .
C15 C16 C17 O8 177.5(18) . .
O7 C16 C17 O8 1(3) . .
C15 C16 C17 C18 -7(3) . .
O7 C16 C17 C18 176.5(18) . .
Ga8 O8 C17 C16 -7(2) . .
Ga7 O8 C17 C16 -174.2(16) . .
Cd1 O8 C17 C16 30(2) . .
Ga8 O8 C17 C18 177.7(16) . .
Ga7 O8 C17 C18 10(2) . .
Cd1 O8 C17 C18 -145.6(17) . .
Ga7 O9 C18 C19 162.5(17) . .
Ga7 O9 C18 C17 -13(2) . .
C16 C17 C18 O9 -173.7(18) . .
O8 C17 C18 O9 1(3) . .
C16 C17 C18 C19 10(3) . .
O8 C17 C18 C19 -174.9(18) . .
O9 C18 C19 C20 176.6(17) . .
C17 C18 C19 C20 -8(3) . .
O9 C18 C19 C21 2(3) . .
C17 C18 C19 C21 177.7(17) . .
C16 C15 C20 C19 0(3) . .
C14 C15 C20 C19 -179.8(17) . .
C18 C19 C20 C15 3(3) . .
C21 C19 C20 C15 176.9(17) . .
C18 C19 C21 C22 88(2) . .
C20 C19 C21 C22 -86(2) . .
C18 C19 C21 C37 -146.7(17) . .
C20 C19 C21 C37 39(2) . .
C37 C21 C22 C27 -38(2) . .
C19 C21 C22 C27 86(2) . .
C37 C21 C22 C23 143.1(17) . .
C19 C21 C22 C23 -93(2) . .
Cd2 O10 C23 C24 1.1(19) . .
Cd2 O10 C23 C22 -177.6(11) . .
C27 C22 C23 C24 6(3) . .
C21 C22 C23 C24 -175.0(18) . .
C27 C22 C23 O10 -175.4(14) . .
C21 C22 C23 O10 4(2) . .
Cd2 O11 C24 C23 7(3) . .
Cd2 O11 C24 C25 -177.5(15) . .
O10 C23 C24 O11 -5(3) . .
C22 C23 C24 O11 173.2(17) . .
O10 C23 C24 C25 178.8(15) . .
C22 C23 C24 C25 -3(3) . .
O11 C24 C25 O12 3(3) . .
C23 C24 C25 O12 178.9(16) . .
O11 C24 C25 C26 -179.2(18) . .
C23 C24 C25 C26 -3(3) . .
O12 C25 C26 C27 -177.2(15) . .
C24 C25 C26 C27 5(3) . .
O12 C25 C26 C28 4(3) . .
C24 C25 C26 C28 -173.5(18) . .
C23 C22 C27 C26 -4(2) . .
C21 C22 C27 C26 177.3(16) . .
C25 C26 C27 C22 -2(2) . .
C28 C26 C27 C22 177.4(16) . .
C6 C1 C28 C41 -33(3) . .
C2 C1 C28 C41 147.4(18) . .
C6 C1 C28 C26 96(2) . .
C2 C1 C28 C26 -84(2) . .
C25 C26 C28 C1 91(2) . .
C27 C26 C28 C1 -88(2) . .
C25 C26 C28 C41 -137.0(18) . .
C27 C26 C28 C41 44(2) . .
C5 C7 C29 C30 172.2(17) . .
C8 C7 C29 C30 -56(2) . .
C7 C29 C30 C31 -179.8(19) . .
C29 C30 C31 C32 180(2) . .
C12 C14 C33 C34 58(2) . .
C15 C14 C33 C34 -175.4(16) . .
C14 C33 C34 C35 171.3(18) . .
C33 C34 C35 C36 175.9(19) . .
C22 C21 C37 C38 -64(2) . .
C19 C21 C37 C38 173.4(17) . .
C21 C37 C38 C39 178(2) . .
C37 C38 C39 C40 176(3) . .
C1 C28 C41 C42 -171(2) . .
C26 C28 C41 C42 61(3) . .
C28 C41 C42 C43 177(3) . .
C41 C42 C43 C44 178(4) . .
C50 C45 C46 C47 -6(2) . .
C98 C45 C46 C47 173.7(17) . .
C50 C45 C46 O13 178.5(14) . .
C98 C45 C46 O13 -2(2) . .
Cd2 O14 C47 C46 -92(2) 2_655 .
Cd2 O14 C47 C48 90(2) 2_655 .
O13 C46 C47 O14 2(2) . .
C45 C46 C47 O14 -173.8(15) . .
O13 C46 C47 C48 -179.5(14) . .
C45 C46 C47 C48 4(3) . .
O14 C47 C48 C49 179.0(16) . .
C46 C47 C48 C49 1(3) . .
O14 C47 C48 O15 -6(2) . .
C46 C47 C48 O15 176.1(15) . .
O15 C48 C49 C50 -178.9(14) . .
C47 C48 C49 C50 -4(3) . .
O15 C48 C49 C51 5(3) . .
C47 C48 C49 C51 -179.5(15) . .
C98 C45 C50 C49 -177.1(16) . .
C46 C45 C50 C49 2(2) . .
C48 C49 C50 C45 2(3) . .
C51 C49 C50 C45 178.1(15) . .
C48 C49 C51 C58 -155.8(19) . .
C50 C49 C51 C58 29(2) . .
C48 C49 C51 C52 78(2) . .
C50 C49 C51 C52 -97.8(18) . .
C58 C51 C52 C57 -43(2) . .
C49 C51 C52 C57 85(2) . .
C58 C51 C52 C53 139.0(16) . .
C49 C51 C52 C53 -93.5(19) . .
Ga3 O16 C53 C54 6.1(18) . .
Ga3 O16 C53 C52 -172.3(13) . .
C57 C52 C53 O16 -178.1(15) . .
C51 C52 C53 O16 0(2) . .
C57 C52 C53 C54 4(2) . .
C51 C52 C53 C54 -178.3(14) . .
O16 C53 C54 C55 179.0(15) . .
C52 C53 C54 C55 -3(3) . .
O16 C53 C54 O17 2(2) . .
C52 C53 C54 O17 -179.7(14) . .
Ga3 O17 C54 C55 174.5(14) . .
Ga1 O17 C54 C55 4.3(19) . .
Ga3 O17 C54 C53 -8.4(18) . .
Ga1 O17 C54 C53 -178.6(13) . .
C53 C54 C55 C56 0(3) . .
O17 C54 C55 C56 177.1(15) . .
C53 C54 C55 O18 -178.7(14) . .
O17 C54 C55 O18 -2(2) . .
Ga1 O18 C55 C54 -2.1(18) . .
Ga1 O18 C55 C56 179.1(13) . .
C54 C55 C56 C57 1(3) . .
O18 C55 C56 C57 -179.9(15) . .
C54 C55 C56 C98 -176.2(16) . 2_655
O18 C55 C56 C98 2(3) . 2_655
C53 C52 C57 C56 -2(3) . .
C51 C52 C57 C56 179.8(15) . .
C55 C56 C57 C52 0(3) . .
C98 C56 C57 C52 177.3(16) 2_655 .
C49 C51 C58 C59 168.0(19) . .
C52 C51 C58 C59 -68(2) . .
C51 C58 C59 C60 -176(2) . .
C58 C59 C60 C61 179(3) . .
C98 C70 C71 C73 60(3) . .
C70 C71 C73 C74 71(3) . .
C85 C80 C81 C82 -1(3) . .
C110 C80 C81 C82 178.6(17) 2_655 .
C85 C80 C81 O19 178.8(16) . .
C110 C80 C81 O19 -2(3) 2_655 .
Ga9 O19 C81 C80 -176.6(14) . .
Ga9 O19 C81 C82 3.0(19) . .
C80 C81 C82 C83 -2(3) . .
O19 C81 C82 C83 178.1(16) . .
C80 C81 C82 O20 -177.2(15) . .
O19 C81 C82 O20 3(2) . .
Ga8 O20 C82 C81 -177.7(14) . .
Ga9 O20 C82 C81 -7.6(19) . .
Cd1 O20 C82 C81 145.4(15) . .
Ga8 O20 C82 C83 6.8(18) . .
Ga9 O20 C82 C83 177.0(13) . .
Cd1 O20 C82 C83 -30.0(18) . .
Ga8 O21 C83 C82 -4(2) . .
Cd1 O21 C83 C82 29.0(19) . .
Ga8 O21 C83 C84 175.0(15) . .
Cd1 O21 C83 C84 -151.6(16) . .
C81 C82 C83 O21 -176.9(16) . .
O20 C82 C83 O21 -2(2) . .
C81 C82 C83 C84 4(3) . .
O20 C82 C83 C84 179.0(15) . .
O21 C83 C84 C85 178.4(17) . .
C82 C83 C84 C85 -2(3) . .
O21 C83 C84 C86 0(3) . .
C82 C83 C84 C86 179.5(16) . .
C83 C84 C85 C80 0(3) . .
C86 C84 C85 C80 177.6(17) . .
C81 C80 C85 C84 2(3) . .
C110 C80 C85 C84 -177.3(17) 2_655 .
C85 C84 C86 C93 30(3) . .
C83 C84 C86 C93 -151.9(18) . .
C85 C84 C86 C87 -96(2) . .
C83 C84 C86 C87 82(2) . .
C93 C86 C87 C88 142(2) . .
C84 C86 C87 C88 -92(2) . .
C93 C86 C87 C92 -43(3) . .
C84 C86 C87 C92 83(2) . .
Ga6 O22 C88 C89 1(2) . .
Ga6 O22 C88 C87 -179.3(16) . .
C92 C87 C88 C89 2(3) . .
C86 C87 C88 C89 177.3(18) . .
C92 C87 C88 O22 -178.1(17) . .
C86 C87 C88 O22 -3(3) . .
O22 C88 C89 C90 173.7(18) . .
C87 C88 C89 C90 -6(3) . .
O22 C88 C89 O23 -1(3) . .
C87 C88 C89 O23 179.1(16) . .
Ga6 O23 C89 C88 1(2) . .
Ga5 O23 C89 C88 172.5(15) . .
Ga6 O23 C89 C90 -174.4(14) . .
Ga5 O23 C89 C90 -3(2) . .
C88 C89 C90 O24 -173.0(18) . .
O23 C89 C90 O24 2(3) . .
C88 C89 C90 C91 8(3) . .
O23 C89 C90 C91 -177.5(17) . .
Ga5 O24 C90 C89 0(2) . .
Ga5 O24 C90 C91 179.3(15) . .
C89 C90 C91 C92 -4(3) . .
O24 C90 C91 C92 176.3(17) . .
C89 C90 C91 C110 178.2(19) . .
O24 C90 C91 C110 -1(3) . .
C90 C91 C92 C87 0(3) . .
C110 C91 C92 C87 177.7(19) . .
C88 C87 C92 C91 1(3) . .
C86 C87 C92 C91 -174(2) . .
C84 C86 C93 C94 173(2) . .
C87 C86 C93 C94 -62(3) . .
C86 C93 C94 C95 -49(3) . .
C93 C94 C95 C97 -72(6) . .
C50 C45 C98 C70 -32(3) . .
C46 C45 C98 C70 148.9(17) . .
C50 C45 C98 C56 99(2) . 2_655
C46 C45 C98 C56 -80(2) . 2_655
C71 C70 C98 C45 -177.4(17) . .
C71 C70 C98 C56 55(2) . 2_655
C92 C91 C110 C80 -86(3) . 2_655
C90 C91 C110 C80 91(3) . 2_655
C92 C91 C110 C111 43(3) . .
C90 C91 C110 C111 -139(2) . .
C80 C110 C111 C112 -71(3) 2_655 .
C91 C110 C111 C112 164(2) . .
C110 C111 C112 C113 -164(2) . .
C111 C112 C113 C114 -177(2) . .
C125 C120 C121 C122 0(3) . .
C147 C120 C121 C122 -179.6(18) . .
C125 C120 C121 O25 -175.7(16) . .
C147 C120 C121 O25 5(3) . .
Ga2 O25 C121 C122 0(2) . .
Ga2 O25 C121 C120 176.2(15) . .
C120 C121 C122 O26 178.7(16) . .
O25 C121 C122 O26 -5(3) . .
C120 C121 C122 C123 -2(3) . .
O25 C121 C122 C123 173.9(17) . .
Ga2 O26 C122 C121 7(2) . .
Ga3 O26 C122 C121 166.4(17) . .
Ga2 O26 C122 C123 -172.2(13) . .
Ga3 O26 C122 C123 -13.0(18) . .
Ga3 O27 C123 C124 -169.2(16) . .
Ga3 O27 C123 C122 8(2) . .
C121 C122 C123 O27 -175.4(19) . .
O26 C122 C123 O27 4(2) . .
C121 C122 C123 C124 2(3) . .
O26 C122 C123 C124 -178.6(15) . .
O27 C123 C124 C125 177.1(18) . .
C122 C123 C124 C125 0(3) . .
O27 C123 C124 C126 2(3) . .
C122 C123 C124 C126 -175.3(16) . .
C123 C124 C125 C120 -2(3) . .
C126 C124 C125 C120 172.7(18) . .
C121 C120 C125 C124 2(3) . .
C147 C120 C125 C124 -178.4(18) . .
C125 C124 C126 C127 -90(2) . .
C123 C124 C126 C127 85(2) . .
C125 C124 C126 C148 37(3) . .
C123 C124 C126 C148 -147.6(19) . .
C148 C126 C127 C128 142(2) . .
C124 C126 C127 C128 -91(2) . .
C148 C126 C127 C132 -36(3) . .
C124 C126 C127 C132 92(2) . .
C132 C127 C128 C129 -7(3) . .
C126 C127 C128 C129 175.4(16) . .
C132 C127 C128 O28 175.0(15) . .
C126 C127 C128 O28 -3(3) . .
C127 C128 C129 C130 5(3) . .
O28 C128 C129 C130 -176.3(16) . .
C127 C128 C129 O29 -174.7(16) . .
O28 C128 C129 O29 4(2) . .
Cd2 O29 C129 C130 12(2) 2_655 .
Cd2 O29 C129 C128 -168.2(13) 2_655 .
C128 C129 C130 O30 177.7(15) . .
O29 C129 C130 O30 -2(2) . .
C128 C129 C130 C131 0(3) . .
O29 C129 C130 C131 179.9(15) . .
O1S O30 C130 C129 27(4) 2_655 .
Cd2 O30 C130 C129 -7.6(19) 2_655 .
O1S O30 C130 C131 -156(3) 2_655 .
Cd2 O30 C130 C131 170.1(13) 2_655 .
C129 C130 C131 C132 -3(2) . .
O30 C130 C131 C132 179.4(15) . .
C129 C130 C131 C133 178.2(16) . .
O30 C130 C131 C133 1(3) . .
C130 C131 C132 C127 1(3) . .
C133 C131 C132 C127 -179.9(17) . .
C128 C127 C132 C131 3(3) . .
C126 C127 C132 C131 -178.8(17) . .
C132 C131 C133 C134 -92(2) . .
C130 C131 C133 C134 87(2) . .
C132 C131 C133 C160 41(3) . .
C130 C131 C133 C160 -140.2(19) . .
C160 C133 C134 C139 -39(2) . .
C131 C133 C134 C139 91(2) . .
C160 C133 C134 C135 140.5(19) . .
C131 C133 C134 C135 -90(2) . .
Ga7 O31 C135 C136 2(2) 2_655 .
Ga7 O31 C135 C134 -175.7(15) 2_655 .
C139 C134 C135 C136 2(3) . .
C133 C134 C135 C136 -176.8(18) . .
C139 C134 C135 O31 179.6(17) . .
C133 C134 C135 O31 0(3) . .
O31 C135 C136 C137 176.9(17) . .
C134 C135 C136 C137 -6(3) . .
O31 C135 C136 O32 0(3) . .
C134 C135 C136 O32 176.9(16) . .
Ga9 O32 C136 C135 175.1(15) 2_655 .
Ga7 O32 C136 C135 -1(2) 2_655 .
Ga9 O32 C136 C137 -2(2) 2_655 .
Ga7 O32 C136 C137 -178.2(16) 2_655 .
C135 C136 C137 O33 -175.4(18) . .
O32 C136 C137 O33 2(3) . .
C135 C136 C137 C138 5(3) . .
O32 C136 C137 C138 -177.9(18) . .
Ga9 O33 C137 C136 0(2) 2_655 .
Ga9 O33 C137 C138 179.3(16) 2_655 .
C136 C137 C138 C139 0(3) . .
O33 C137 C138 C139 180.0(18) . .
C136 C137 C138 C140 178.2(18) . .
O33 C137 C138 C140 -2(3) . .
C137 C138 C139 C134 -3(3) . .
C140 C138 C139 C134 178.6(19) . .
C135 C134 C139 C138 2(3) . .
C133 C134 C139 C138 -178.6(18) . .
C139 C138 C140 C170 33(3) . .
C137 C138 C140 C170 -145(2) . .
C139 C138 C140 C141 -89(3) . .
C137 C138 C140 C141 92(2) . .
C170 C140 C141 C146 -29(3) . .
C138 C140 C141 C146 94(2) . .
C170 C140 C141 C142 145.4(19) . .
C138 C140 C141 C142 -92(2) . .
Ga5 O34 C142 C143 8(2) . .
Ga5 O34 C142 C141 -175.4(16) . .
C146 C141 C142 C143 -3(3) . .
C140 C141 C142 C143 -178.1(18) . .
C146 C141 C142 O34 179.8(19) . .
C140 C141 C142 O34 5(3) . .
O34 C142 C143 C144 175.1(18) . .
C141 C142 C143 C144 -2(3) . .
O34 C142 C143 O35 -5(3) . .
C141 C142 C143 O35 178.5(18) . .
Ga5 O35 C143 C142 -1(2) . .
Ga4 O35 C143 C142 174.5(16) . .
Ga5 O35 C143 C144 179.2(14) . .
Ga4 O35 C143 C144 -5(2) . .
Ga4 O36 C144 C143 -2(2) . .
Ga4 O36 C144 C145 178.4(13) . .
C142 C143 C144 O36 -174.9(18) . .
O35 C143 C144 O36 5(3) . .
C142 C143 C144 C145 5(3) . .
O35 C143 C144 C145 -175.2(15) . .
O36 C144 C145 C146 176.9(16) . .
C143 C144 C145 C146 -3(3) . .
O36 C144 C145 C147 3(3) . .
C143 C144 C145 C147 -176.7(18) . .
C142 C141 C146 C145 5(3) . .
C140 C141 C146 C145 179.5(17) . .
C144 C145 C146 C141 -2(3) . .
C147 C145 C146 C141 171.6(19) . .
C125 C120 C147 C145 92(2) . .
C121 C120 C147 C145 -88(2) . .
C125 C120 C147 C180 -35(3) . .
C121 C120 C147 C180 144(2) . .
C146 C145 C147 C120 -89(2) . .
C144 C145 C147 C120 84(2) . .
C146 C145 C147 C180 43(3) . .
C144 C145 C147 C180 -143.7(19) . .
C127 C126 C148 C149 -176(2) . .
C124 C126 C148 C149 58(3) . .
C126 C148 C149 C150 53(3) . .
C148 C149 C150 C151 171(3) . .
C134 C133 C160 C161 -62(2) . .
C131 C133 C160 C161 170.8(19) . .
C133 C160 C161 C162 -91(4) . .
C160 C161 C162 C163 -172(4) . .
C138 C140 C170 C171 -179(2) . .
C141 C140 C170 C171 -60(3) . .
C140 C170 C171 C172 -50(4) . .
C170 C171 C172 C173 -83(4) . .
C120 C147 C180 C183 -168(3) . .
C145 C147 C180 C183 63(4) . .
C120 C147 C180 C181 -60(4) . .
C145 C147 C180 C181 171(3) . .
C147 C180 C181 C182 -173(4) . .
C183 C180 C181 C182 -49(5) . .
C180 C181 C182 C186 -66(7) . .
C147 C180 C183 C184 172(4) . .
C181 C180 C183 C184 54(5) . .
C180 C183 C184 C185 -176(4) . .
O58 Cd2 O1S O30 -72.8(18) . 2_655
O29 Cd2 O1S O30 35(2) 2_655 2_655
O61 Cd2 O1S O30 122(2) . 2_655
O11 Cd2 O1S O30 -162.2(11) . 2_655
O10 Cd2 O1S O30 -141(3) . 2_655
O14 Cd2 O1S O30 105.5(19) 2_655 2_655
O59 Cd2 O1S O30 -49(3) . 2_655
