#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200241.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_2200241
loop_
_publ_author_name
'Twamley, Brendan'
'Power, Philip P.'
_publ_section_title
;
A donor--acceptor adduct: sterically encumbered terphenyl
[2,6-bis(2,4,6-triisopropylphenyl)phenyl]dichloro(pyridine)gallium
benzene hemisolvate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m88
_journal_page_last               m91
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ga Cl2 (C36 H49) (C5 H5 N1)], 0.5C6 H6'
_chemical_formula_moiety         'C41 H54 Cl2 Ga1 N1, 0.5C6 H6'
_chemical_formula_sum            'C44 H57 Cl2 Ga N'
_chemical_formula_weight         740.52
_chemical_name_common            'Bert*GaCl2.pyridine + 0.5C6H6'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.706(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.334(2)
_cell_length_b                   20.954(2)
_cell_length_c                   32.936(3)
_cell_measurement_temperature    90(2)
_cell_volume                     16244(3)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.211
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C44 H57 Cl2 Ga1 N1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ga1 .17152(3) .72365(4) .90537(2) .01305(19) Uani d . 1 . . Ga
Cl1 .26354(8) .73792(10) .92180(6) .0212(4) Uani d . 1 . . Cl
Cl2 .13179(9) .81774(9) .90889(6) .0217(5) Uani d . 1 . . Cl
N1 .1665(3) .6901(3) .96245(19) .0214(16) Uani d . 1 . . N
C1 .1330(3) .6775(3) .8535(2) .0112(16) Uani d . 1 . . C
C2 .1568(3) .6799(3) .8178(2) .0134(16) Uani d . 1 . . C
C3 .1263(3) .6531(3) .7793(2) .0145(17) Uani d . 1 . . C
H3A .1421 .6545 .7557 .017 Uiso calc R 1 . . H
C4 .0737(3) .6248(4) .7755(2) .0190(18) Uani d . 1 . . C
H4A .0530 .6081 .7492 .023 Uiso calc R 1 . . H
C5 .0516(3) .6212(3) .8101(2) .0143(17) Uani d . 1 . . C
H5A .0163 .6004 .8079 .017 Uiso calc R 1 . . H
C6 .0809(3) .6478(3) .8488(2) .0094(15) Uani d . 1 . . C
C7 .0523(3) .6379(3) .8841(2) .0138(17) Uani d . 1 . . C
C8 .0679(3) .5846(4) .9107(2) .0154(17) Uani d . 1 . . C
C9 .0360(3) .5708(4) .9390(2) .0172(18) Uani d . 1 . . C
H9A .0461 .5348 .9568 .021 Uiso calc R 1 . . H
C10 -.0106(3) .6081(4) .9423(2) .0182(18) Uani d . 1 . . C
C11 -.0243(3) .6605(4) .9167(2) .0174(17) Uani d . 1 . . C
H11A -.0554 .6866 .9188 .021 Uiso calc R 1 . . H
C12 .0068(3) .6765(3) .8872(2) .0127(16) Uani d . 1 . . C
C13 .2154(3) .7023(3) .8209(2) .0097(15) Uani d . 1 . . C
C14 .2272(3) .7677(4) .8153(2) .0158(17) Uani d . 1 . . C
C15 .2831(3) .7859(3) .8191(2) .0143(17) Uani d . 1 . . C
H15A .2911 .8295 .8150 .017 Uiso calc R 1 . . H
C16 .3279(3) .7426(4) .8285(2) .0157(16) Uani d U 1 . . C
C17 .3148(3) .6788(4) .8321(2) .0176(18) Uani d . 1 . . C
H17A .3448 .6485 .8374 .021 Uiso calc R 1 . . H
C18 .2599(3) .6572(4) .8283(2) .0142(17) Uani d . 1 . . C
C19 .2479(3) .5867(4) .8310(2) .0163(17) Uani d . 1 . . C
H19A .2066 .5815 .8297 .020 Uiso calc R 1 . . H
C20 .2602(4) .5511(4) .7930(2) .026(2) Uani d . 1 . . C
H20A .2362 .5686 .7669 .039 Uiso calc R 1 . . H
H20B .2519 .5056 .7948 .039 Uiso calc R 1 . . H
H20C .3003 .5566 .7932 .039 Uiso calc R 1 . . H
C21 .2824(4) .5574(4) .8723(2) .0232(19) Uani d . 1 . . C
H21A .2741 .5803 .8960 .035 Uiso calc R 1 . . H
H21B .3230 .5608 .8738 .035 Uiso calc R 1 . . H
H21C .2721 .5123 .8735 .035 Uiso calc R 1 . . H
C22 .3879(3) .7674(4) .8361(2) .0220(18) Uani d . 1 . . C
H22A .3875 .8040 .8165 .026 Uiso calc R 1 . . H
C23 .4091(4) .7924(4) .8810(3) .029(2) Uani d . 1 . . C
H23A .3849 .8278 .8854 .044 Uiso calc R 1 . . H
H23B .4483 .8073 .8855 .044 Uiso calc R 1 . . H
H23C .4076 .7580 .9008 .044 Uiso calc R 1 . . H
C24 .4299(4) .7180(5) .8282(3) .038(2) Uani d . 1 . . C
H24A .4152 .6991 .8003 .057 Uiso calc R 1 . . H
H24B .4349 .6844 .8496 .057 Uiso calc R 1 . . H
H24C .4665 .7385 .8297 .057 Uiso calc R 1 . . H
C25 .1792(3) .8157(3) .8037(2) .0167(17) Uani d . 1 . . C
H25A .1464 .7986 .8135 .020 Uiso calc R 1 . . H
C26 .1952(4) .8806(4) .8246(3) .026(2) Uani d . 1 . . C
H26A .2097 .8748 .8550 .039 Uiso calc R 1 . . H
H26B .1615 .9082 .8190 .039 Uiso calc R 1 . . H
H26C .2246 .9005 .8133 .039 Uiso calc R 1 . . H
C27 .1600(4) .8229(4) .7558(2) .028(2) Uani d . 1 . . C
H27A .1496 .7810 .7430 .042 Uiso calc R 1 . . H
H27B .1910 .8411 .7455 .042 Uiso calc R 1 . . H
H27C .1269 .8514 .7484 .042 Uiso calc R 1 . . H
C28 -.0125(3) .7337(4) .8579(2) .0159(17) Uani d . 1 . . C
H28A .0184 .7430 .8438 .019 Uiso calc R 1 . . H
C29 -.0223(4) .7942(4) .8810(2) .026(2) Uani d . 1 . . C
H29A -.0322 .8295 .8609 .039 Uiso calc R 1 . . H
H29B .0124 .8049 .9025 .039 Uiso calc R 1 . . H
H29C -.0535 .7871 .8944 .039 Uiso calc R 1 . . H
C30 -.0657(3) .7176(4) .8239(2) .0230(19) Uani d . 1 . . C
H30A -.0601 .6771 .8106 .035 Uiso calc R 1 . . H
H30B -.0732 .7515 .8028 .035 Uiso calc R 1 . . H
H30C -.0980 .7137 .8364 .035 Uiso calc R 1 . . H
C31 -.0465(3) .5868(4) .9719(2) .0214(19) Uani d . 1 . . C
H31A -.0199 .5733 .9990 .026 Uiso calc R 1 . . H
C32 -.0818(4) .5282(4) .9531(2) .030(2) Uani d . 1 . . C
H32A -.0570 .4966 .9448 .045 Uiso calc R 1 . . H
H32B -.1115 .5412 .9284 .045 Uiso calc R 1 . . H
H32C -.0993 .5095 .9740 .045 Uiso calc R 1 . . H
C33 -.0847(4) .6387(5) .9820(3) .037(2) Uani d . 1 . . C
H33A -.0633 .6787 .9881 .055 Uiso calc R 1 . . H
H33B -.0981 .6260 1.0064 .055 Uiso calc R 1 . . H
H33C -.1174 .6449 .9578 .055 Uiso calc R 1 . . H
C34 .1158(3) .5404(4) .9074(2) .0189(18) Uani d . 1 . . C
H34A .1436 .5663 .8966 .023 Uiso calc R 1 . . H
C35 .0936(4) .4871(4) .8752(3) .031(2) Uani d . 1 . . C
H35A .1255 .4607 .8721 .047 Uiso calc R 1 . . H
H35B .0748 .5062 .8481 .047 Uiso calc R 1 . . H
H35C .0664 .4606 .8850 .047 Uiso calc R 1 . . H
C36 .1482(3) .5102(4) .9487(2) .0221(19) Uani d . 1 . . C
H36A .1575 .5431 .9705 .033 Uiso calc R 1 . . H
H36B .1833 .4908 .9451 .033 Uiso calc R 1 . . H
H36C .1245 .4774 .9570 .033 Uiso calc R 1 . . H
C37 .1194(4) .6985(4) .9760(2) .0233(19) Uani d . 1 . . C
H37A .0874 .7186 .9579 .028 Uiso calc R 1 . . H
C38 .1158(4) .6791(5) 1.0154(3) .042(3) Uani d . 1 . . C
H38A .0817 .6854 1.0240 .051 Uiso calc R 1 . . H
C39 .1624(4) .6504(4) 1.0421(3) .035(2) Uani d U 1 . . C
H39A .1607 .6365 1.0692 .043 Uiso calc R 1 . . H
C40 .2115(4) .6421(4) 1.0289(2) .032(2) Uani d . 1 . . C
H40A .2443 .6233 1.0469 .038 Uiso calc R 1 . . H
C41 .2114(4) .6621(4) .9887(2) .024(2) Uani d . 1 . . C
H41A .2448 .6556 .9792 .028 Uiso calc R 1 . . H
Ga2 .32667(4) .53078(4) .59037(2) .0133(2) Uani d . 1 . . Ga
Cl3 .36810(8) .43844(9) .58572(6) .0221(5) Uani d . 1 . . Cl
Cl4 .23515(8) .51398(9) .57570(6) .0205(4) Uani d . 1 . . Cl
N2 .3283(3) .5659(3) .53311(17) .0140(14) Uani d . 1 . . N
C43 .3657(3) .5774(4) .6420(2) .0125(16) Uani d . 1 . . C
C44 .3430(3) .5758(3) .6779(2) .0121(16) Uani d . 1 . . C
C45 .3740(3) .6012(4) .7156(2) .0164(17) Uani d . 1 . . C
H45A .3583 .6001 .7392 .020 Uiso calc R 1 . . H
C46 .4268(3) .6277(4) .7198(2) .0161(17) Uani d . 1 . . C
H46A .4480 .6433 .7462 .019 Uiso calc R 1 . . H
C47 .4485(3) .6315(3) .6850(2) .0151(17) Uani d . 1 . . C
H47A .4836 .6526 .6872 .018 Uiso calc R 1 . . H
C48 .4191(3) .6044(3) .6461(2) .0094(15) Uani d U 1 . . C
C49 .4478(3) .6129(3) .6108(2) .0116(16) Uani d . 1 . . C
C50 .4330(3) .6653(3) .5833(2) .0138(17) Uani d . 1 . . C
C51 .4659(3) .6774(4) .5546(2) .0169(18) Uani d . 1 . . C
H51A .4565 .7124 .5359 .020 Uiso calc R 1 . . H
C52 .5117(3) .6388(4) .5533(2) .0169(18) Uani d . 1 . . C
C53 .5235(3) .5860(4) .5798(2) .0167(17) Uani d . 1 . . C
H53A .5534 .5581 .5777 .020 Uiso calc R 1 . . H
C54 .4928(3) .5730(4) .6091(2) .0151(17) Uani d . 1 . . C
C55 .2835(3) .5551(3) .6752(2) .0111(16) Uani d . 1 . . C
C56 .2398(3) .5999(3) .6678(2) .0128(16) Uani d . 1 . . C
C57 .1844(3) .5808(3) .6642(2) .0132(16) Uani d . 1 . . C
H57A .1550 .6119 .6580 .016 Uiso calc R 1 . . H
C58 .1705(3) .5177(4) .6693(2) .0179(18) Uani d . 1 . . C
C59 .2142(3) .4743(4) .6783(2) .0176(18) Uani d . 1 . . C
H59A .2055 .4311 .6828 .021 Uiso calc R 1 . . H
C60 .2701(3) .4898(4) .6812(2) .0142(17) Uani d . 1 . . C
C61 .3170(3) .4399(4) .6916(2) .0193(18) Uani d . 1 . . C
H61A .3509 .4571 .6833 .023 Uiso calc R 1 . . H
C62 .3000(4) .3774(4) .6685(3) .029(2) Uani d . 1 . . C
H62A .2944 .3842 .6383 .043 Uiso calc R 1 . . H
H62B .2646 .3619 .6741 .043 Uiso calc R 1 . . H
H62C .3301 .3457 .6783 .043 Uiso calc R 1 . . H
C63 .3338(4) .4285(4) .7393(2) .026(2) Uani d . 1 . . C
H63A .3471 .4686 .7538 .039 Uiso calc R 1 . . H
H63B .3643 .3967 .7463 .039 Uiso calc R 1 . . H
H63C .3008 .4129 .7483 .039 Uiso calc R 1 . . H
C64 .5113(3) .5183(3) .6397(2) .0153(17) Uani d . 1 . . C
H64A .4802 .5101 .6540 .018 Uiso calc R 1 . . H
C65 .5224(4) .4558(4) .6184(2) .0239(19) Uani d . 1 . . C
H65A .4884 .4442 .5965 .036 Uiso calc R 1 . . H
H65B .5314 .4217 .6394 .036 Uiso calc R 1 . . H
H65C .5544 .4619 .6058 .036 Uiso calc R 1 . . H
C66 .5651(3) .5357(4) .6736(2) .0185(18) Uani d . 1 . . C
H66A .5581 .5743 .6884 .028 Uiso calc R 1 . . H
H66B .5964 .5436 .6604 .028 Uiso calc R 1 . . H
H66C .5753 .5005 .6936 .028 Uiso calc R 1 . . H
C67 .5468(3) .6552(4) .5220(2) .0204(18) Uani d . 1 . . C
H67A .5509 .7027 .5217 .024 Uiso calc R 1 . . H
C68 .5156(4) .6344(5) .4775(2) .035(2) Uani d . 1 . . C
H68A .5376 .6475 .4578 .053 Uiso calc R 1 . . H
H68B .4781 .6546 .4697 .053 Uiso calc R 1 . . H
H68C .5113 .5879 .4767 .053 Uiso calc R 1 . . H
C69 .6062(4) .6269(4) .5341(2) .030(2) Uani d . 1 . . C
H69A .6255 .6401 .5627 .044 Uiso calc R 1 . . H
H69B .6278 .6420 .5145 .044 Uiso calc R 1 . . H
H69C .6036 .5802 .5328 .044 Uiso calc R 1 . . H
C70 .3846(3) .7104(4) .5854(2) .0175(17) Uani d . 1 . . C
H70A .3553 .6849 .5947 .021 Uiso calc R 1 . . H
C71 .3555(3) .7411(4) .5432(2) .0245(19) Uani d . 1 . . C
H71A .3200 .7615 .5453 .037 Uiso calc R 1 . . H
H71B .3470 .7082 .5214 .037 Uiso calc R 1 . . H
H71C .3807 .7733 .5360 .037 Uiso calc R 1 . . H
C72 .4053(4) .7631(4) .6181(2) .029(2) Uani d . 1 . . C
H72A .3735 .7915 .6187 .044 Uiso calc R 1 . . H
H72B .4355 .7876 .6105 .044 Uiso calc R 1 . . H
H72C .4199 .7437 .6458 .044 Uiso calc R 1 . . H
C73 .2517(3) .6720(3) .6639(2) .0142(17) Uani d . 1 . . C
H73A .2932 .6769 .6661 .017 Uiso calc R 1 . . H
C74 .2196(4) .6989(4) .6213(2) .027(2) Uani d . 1 . . C
H74A .2297 .7439 .6194 .041 Uiso calc R 1 . . H
H74B .1786 .6953 .6183 .041 Uiso calc R 1 . . H
H74C .2299 .6748 .5988 .041 Uiso calc R 1 . . H
C75 .2388(4) .7078(4) .7003(2) .027(2) Uani d . 1 . . C
H75A .2598 .6884 .7267 .041 Uiso calc R 1 . . H
H75B .1980 .7058 .6982 .041 Uiso calc R 1 . . H
H75C .2504 .7525 .6994 .041 Uiso calc R 1 . . H
C76 .2805(4) .5938(4) .5083(2) .024(2) Uani d . 1 . . C
H76A .2491 .6018 .5199 .029 Uiso calc R 1 . . H
C77 .2765(4) .6107(4) .4671(3) .036(3) Uani d . 1 . . C
H77A .2428 .6298 .4506 .044 Uiso calc R 1 . . H
C78 .3215(4) .5996(4) .4504(3) .038(3) Uani d . 1 . . C
H78A .3193 .6111 .4222 .046 Uiso calc R 1 . . H
C79 .3708(4) .5713(4) .4748(2) .031(2) Uani d . 1 . . C
H79A .4026 .5633 .4637 .037 Uiso calc R 1 . . H
C80 .3718(4) .5552(4) .5160(2) .024(2) Uani d . 1 . . C
H80A .4051 .5356 .5328 .029 Uiso calc R 1 . . H
C81 .1096(3) .4947(4) .6629(2) .0212(19) Uani d . 1 . . C
H81A .1090 .4629 .6854 .025 Uiso calc R 1 . . H
C82 .0679(3) .5473(4) .6654(3) .029(2) Uani d . 1 . . C
H82A .0815 .5707 .6918 .043 Uiso calc R 1 . . H
H82B .0307 .5285 .6644 .043 Uiso calc R 1 . . H
H82C .0645 .5766 .6418 .043 Uiso calc R 1 . . H
C83 .0897(4) .4607(4) .6204(3) .035(2) Uani d . 1 . . C
H83A .1147 .4243 .6195 .052 Uiso calc R 1 . . H
H83B .0911 .4905 .5978 .052 Uiso calc R 1 . . H
H83C .0507 .4455 .6168 .052 Uiso calc R 1 . . H
Ga3 .67674(4) .52475(4) .91065(2) .0142(2) Uani d . 1 . . Ga
Cl5 .76883(8) .51390(10) .92779(6) .0250(5) Uani d . 1 . . Cl
Cl6 .63867(9) .42969(9) .91251(6) .0253(5) Uani d . 1 . . Cl
N3 .6687(3) .5557(3) .96730(17) .0121(14) Uani d . 1 . . N
C84 .6390(3) .5707(3) .8585(2) .0127(16) Uani d . 1 . . C
C85 .5855(3) .5993(3) .8538(2) .0118(16) Uani d . 1 . . C
C86 .5565(3) .6239(4) .8146(2) .0163(17) Uani d . 1 . . C
H86A .5206 .6437 .8117 .020 Uiso calc R 1 . . H
C87 .5788(3) .6198(4) .7802(2) .0191(18) Uani d . 1 . . C
H87A .5579 .6349 .7536 .023 Uiso calc R 1 . . H
C88 .6320(3) .5935(4) .7850(2) .0157(17) Uani d . 1 . . C
H88A .6479 .5916 .7615 .019 Uiso calc R 1 . . H
C89 .6633(3) .5695(3) .8238(2) .0132(17) Uani d . 1 . . C
C90 .7235(3) .5513(4) .8267(2) .0144(17) Uani d . 1 . . C
C91 .7647(3) .5994(3) .8340(2) .0147(17) Uani d . 1 . . C
C92 .8208(3) .5844(4) .8352(2) .0182(18) Uani d . 1 . . C
H92A .8487 .6170 .8414 .022 Uiso calc R 1 . . H
C93 .8369(3) .5228(4) .8276(2) .0209(19) Uani d . 1 . . C
C94 .7956(4) .4768(4) .8194(2) .024(2) Uani d . 1 . . C
H94A .8061 .4347 .8136 .029 Uiso calc R 1 . . H
C95 .7390(3) .4882(3) .8190(2) .0139(17) Uani d . 1 . . C
C96 .5557(3) .6079(4) .8882(2) .0127(16) Uani d . 1 . . C
C97 .5697(3) .6619(3) .9152(2) .0119(16) Uani d . 1 . . C
C98 .5356(3) .6752(3) .9427(2) .0153(17) Uani d . 1 . . C
H98A .5443 .7110 .9609 .018 Uiso calc R 1 . . H
C99 .4894(3) .6371(4) .9440(2) .0158(17) Uani d . 1 . . C
C100 .4783(3) .5835(4) .9181(2) .0146(17) Uani d . 1 . . C
H10A .4478 .5562 .9198 .018 Uiso calc R 1 . . H
C101 .5103(3) .5688(3) .8902(2) .0151(17) Uani d . 1 . . C
C102 .4933(3) .5114(4) .8611(2) .0147(17) Uani d . 1 . . C
H10B .5255 .5023 .8481 .018 Uiso calc R 1 . . H
C103 .4412(3) .5272(4) .8253(2) .024(2) Uani d . 1 . . C
H10C .4496 .5640 .8096 .036 Uiso calc R 1 . . H
H10D .4090 .5373 .8370 .036 Uiso calc R 1 . . H
H10E .4316 .4903 .8065 .036 Uiso calc R 1 . . H
C104 .4825(4) .4511(4) .8835(2) .0227(19) Uani d . 1 . . C
H10F .5169 .4397 .9050 .034 Uiso calc R 1 . . H
H10G .4722 .4162 .8632 .034 Uiso calc R 1 . . H
H10H .4513 .4586 .8968 .034 Uiso calc R 1 . . H
C105 .6957(4) .4349(4) .8094(2) .024(2) Uani d . 1 . . C
H10I .6601 .4502 .8163 .028 Uiso calc R 1 . . H
C106 .7161(4) .3750(4) .8355(3) .029(2) Uani d . 1 . . C
H10J .7241 .3855 .8654 .044 Uiso calc R 1 . . H
H10K .7509 .3590 .8291 .044 Uiso calc R 1 . . H
H10L .6866 .3421 .8287 .044 Uiso calc R 1 . . H
C107 .6816(4) .4192(4) .7625(3) .034(2) Uani d . 1 . . C
H10M .6665 .4573 .7463 .051 Uiso calc R 1 . . H
H10N .6532 .3850 .7563 .051 Uiso calc R 1 . . H
H10O .7162 .4052 .7550 .051 Uiso calc R 1 . . H
C108 .8969(3) .5100(4) .8256(3) .026(2) Uani d . 1 . . C
H10P .9212 .5448 .8414 .031 Uiso calc R 1 . . H
C109 .9214(4) .4463(4) .8451(3) .031(2) Uani d . 1 . . C
H10Q .9192 .4445 .8744 .047 Uiso calc R 1 . . H
H10R .9611 .4427 .8440 .047 Uiso calc R 1 . . H
H10S .8994 .4110 .8294 .047 Uiso calc R 1 . . H
C110 .9015(4) .5131(5) .7793(3) .037(2) Uani d . 1 . . C
H11B .8905 .5557 .7679 .055 Uiso calc R 1 . . H
H11C .8763 .4812 .7625 .055 Uiso calc R 1 . . H
H11D .9408 .5045 .7785 .055 Uiso calc R 1 . . H
C111 .7493(3) .6698(4) .8389(2) .0195(18) Uani d . 1 . . C
H11E .7085 .6712 .8396 .023 Uiso calc R 1 . . H
C112 .7842(4) .6988(4) .8799(3) .031(2) Uani d . 1 . . C
H11F .7720 .7429 .8822 .047 Uiso calc R 1 . . H
H11G .8245 .6982 .8801 .047 Uiso calc R 1 . . H
H11H .7785 .6738 .9036 .047 Uiso calc R 1 . . H
C113 .7548(4) .7080(4) .8009(3) .029(2) Uani d . 1 . . C
H11I .7296 .6900 .7755 .043 Uiso calc R 1 . . H
H11J .7942 .7063 .7987 .043 Uiso calc R 1 . . H
H11K .7441 .7525 .8041 .043 Uiso calc R 1 . . H
C114 .6184(3) .7061(4) .9131(2) .0190(18) Uani d . 1 . . C
H11L .6475 .6800 .9039 .023 Uiso calc R 1 . . H
C115 .6478(3) .7363(4) .9557(2) .025(2) Uani d . 1 . . C
H11M .6591 .7026 .9768 .037 Uiso calc R 1 . . H
H11N .6215 .7657 .9642 .037 Uiso calc R 1 . . H
H11O .6816 .7597 .9531 .037 Uiso calc R 1 . . H
C116 .5987(4) .7585(4) .8806(2) .033(2) Uani d . 1 . . C
H11P .6305 .7872 .8806 .049 Uiso calc R 1 . . H
H11Q .5678 .7827 .8875 .049 Uiso calc R 1 . . H
H11R .5851 .7393 .8527 .049 Uiso calc R 1 . . H
C117 .4531(3) .6558(4) .9737(2) .0208(18) Uani d . 1 . . C
H11S .4544 .7033 .9764 .025 Uiso calc R 1 . . H
C118 .3906(3) .6363(4) .9578(2) .0239(19) Uani d . 1 . . C
H11T .3753 .6534 .9294 .036 Uiso calc R 1 . . H
H11U .3689 .6535 .9766 .036 Uiso calc R 1 . . H
H11V .3877 .5897 .9571 .036 Uiso calc R 1 . . H
C119 .6222(3) .5414(4) .9810(2) .0195(18) Uani d . 1 . . C
H11W .5914 .5199 .9625 .023 Uiso calc R 1 . . H
C120 .6179(4) .5567(4) 1.0205(2) .0235(19) Uani d . 1 . . C
H12A .5844 .5472 1.0290 .028 Uiso calc R 1 . . H
C121 .6630(4) .5861(4) 1.0475(2) .030(2) Uani d . 1 . . C
H12B .6610 .5966 1.0751 .036 Uiso calc R 1 . . H
C122 .7103(4) .6002(4) 1.0348(3) .036(2) Uani d . 1 . . C
H12C .7416 .6205 1.0536 .043 Uiso calc R 1 . . H
C123 .7131(3) .5849(4) .9943(2) .0222(19) Uani d . 1 . . C
H12D .7463 .5950 .9854 .027 Uiso calc R 1 . . H
C124 .4773(4) .6281(4) 1.0171(2) .030(2) Uani d . 1 . . C
H12H .5176 .6394 1.0268 .046 Uiso calc R 1 . . H
H12I .4733 .5815 1.0159 .046 Uiso calc R 1 . . H
H12J .4566 .6454 1.0365 .046 Uiso calc R 1 . . H
Ga4 .18355(3) .27110(4) .41440(2) .01313(19) Uani d . 1 . . Ga
Cl7 .14634(8) .17625(9) .41972(6) .0208(4) Uani d . 1 . . Cl
Cl8 .27560(8) .25859(9) .42971(5) .0203(4) Uani d . 1 . . Cl
N4 .1801(3) .3084(3) .47053(18) .0148(14) Uani d . 1 . . N
C125 .1423(3) .3137(3) .36180(19) .0066(14) Uani d U 1 . . C
C126 .1632(3) .3095(3) .3257(2) .0129(16) Uani d . 1 . . C
C127 .1287(3) .3278(4) .2865(2) .0158(17) Uani d . 1 . . C
H12E .1431 .3258 .2623 .019 Uiso calc R 1 . . H
C128 .0740(3) .3487(4) .2830(2) .0192(18) Uani d . 1 . . C
H12F .0502 .3589 .2562 .023 Uiso calc R 1 . . H
C129 .0535(3) .3549(4) .3183(2) .0175(17) Uani d . 1 . . C
H12G .0167 .3721 .3158 .021 Uiso calc R 1 . . H
C130 .0871(3) .3357(3) .3581(2) .0140(16) Uani d . 1 . . C
C131 .0601(3) .3493(3) .3938(2) .0115(16) Uani d . 1 . . C
C132 .0730(3) .4062(3) .4171(2) .0138(17) Uani d . 1 . . C
C133 .0398(3) .4229(3) .4442(2) .0136(16) Uani d U 1 . . C
H13A .0483 .4614 .4598 .016 Uiso calc R 1 . . H
C134 -.0052(3) .3857(4) .4494(2) .0178(18) Uani d . 1 . . C
C135 -.0155(3) .3287(4) .4281(2) .0169(17) Uani d . 1 . . C
H13B -.0444 .3014 .4328 .020 Uiso calc R 1 . . H
C136 .0153(3) .3097(3) .3997(2) .0124(16) Uani d . 1 . . C
C137 .2241(3) .2949(3) .3286(2) .0123(16) Uani d . 1 . . C
C138 .2636(3) .3451(4) .3363(2) .0167(17) Uani d . 1 . . C
C139 .3204(3) .3313(4) .3419(2) .0201(18) Uani d . 1 . . C
H13C .3473 .3650 .3482 .024 Uiso calc R 1 . . H
C140 .3395(3) .2693(4) .3387(2) .0190(18) Uani d . 1 . . C
C141 .2996(3) .2211(4) .3278(2) .0173(16) Uani d U 1 . . C
H14A .3118 .1792 .3234 .021 Uiso calc R 1 . . H
C142 .2417(3) .2326(4) .3233(2) .0170(17) Uani d . 1 . . C
C143 .1990(3) .1787(4) .3113(2) .0171(17) Uani d . 1 . . C
H14B .1633 .1926 .3185 .021 Uiso calc R 1 . . H
C144 .2190(4) .1173(4) .3355(2) .026(2) Uani d . 1 . . C
H14C .2258 .1254 .3657 .038 Uiso calc R 1 . . H
H14D .2543 .1029 .3293 .038 Uiso calc R 1 . . H
H14E .1898 .0843 .3270 .038 Uiso calc R 1 . . H
C145 .1844(4) .1666(4) .2637(2) .026(2) Uani d . 1 . . C
H14F .1679 .2053 .2487 .038 Uiso calc R 1 . . H
H14G .1570 .1315 .2566 .038 Uiso calc R 1 . . H
H14H .2191 .1552 .2553 .038 Uiso calc R 1 . . H
C146 .4028(3) .2567(4) .3485(3) .026(2) Uani d . 1 . . C
H14I .4229 .2984 .3555 .031 Uiso calc R 1 . . H
C147 .4205(3) .2135(4) .3873(2) .028(2) Uani d . 1 . . C
H14J .4122 .2349 .4114 .042 Uiso calc R 1 . . H
H14K .4613 .2046 .3932 .042 Uiso calc R 1 . . H
H14L .3994 .1732 .3819 .042 Uiso calc R 1 . . H
C148 .4205(4) .2284(5) .3112(3) .046(3) Uani d . 1 . . C
H14N .4082 .2567 .2869 .069 Uiso calc R 1 . . H
H14O .4027 .1864 .3045 .069 Uiso calc R 1 . . H
H14P .4619 .2238 .3182 .069 Uiso calc R 1 . . H
C149 .2444(3) .4144(4) .3367(2) .0204(19) Uani d . 1 . . C
H14M .2027 .4146 .3348 .024 Uiso calc R 1 . . H
C150 .2747(4) .4495(4) .3770(3) .032(2) Uani d . 1 . . C
H15B .2691 .4262 .4014 .048 Uiso calc R 1 . . H
H15C .2590 .4927 .3767 .048 Uiso calc R 1 . . H
H15D .3154 .4522 .3786 .048 Uiso calc R 1 . . H
C151 .2541(4) .4495(4) .2979(3) .030(2) Uani d . 1 . . C
H15E .2388 .4929 .2969 .045 Uiso calc R 1 . . H
H15F .2348 .4264 .2724 .045 Uiso calc R 1 . . H
H15G .2949 .4514 .2998 .045 Uiso calc R 1 . . H
C152 .1211(3) .4504(4) .4118(2) .0158(17) Uani d . 1 . . C
H15H .1506 .4232 .4040 .019 Uiso calc R 1 . . H
C153 .1498(4) .4869(4) .4514(2) .024(2) Uani d . 1 . . C
H15I .1553 .4586 .4757 .036 Uiso calc R 1 . . H
H15J .1259 .5231 .4549 .036 Uiso calc R 1 . . H
H15K .1868 .5027 .4490 .036 Uiso calc R 1 . . H
C154 .0989(4) .4975(4) .3759(2) .026(2) Uani d . 1 . . C
H15L .1303 .5242 .3721 .040 Uiso calc R 1 . . H
H15M .0696 .5246 .3825 .040 Uiso calc R 1 . . H
H15N .0827 .4738 .3499 .040 Uiso calc R 1 . . H
C155 -.0410(3) .4080(4) .4789(2) .0192(18) Uani d . 1 . . C
H15O -.0397 .4557 .4796 .023 Uiso calc R 1 . . H
C156 -.1033(3) .3883(5) .4649(3) .031(2) Uani d . 1 . . C
H15P -.1181 .3976 .4349 .047 Uiso calc R 1 . . H
H15Q -.1252 .4123 .4810 .047 Uiso calc R 1 . . H
H15R -.1067 .3425 .4697 .047 Uiso calc R 1 . . H
C157 -.0153(4) .3843(5) .5239(2) .039(3) Uani d . 1 . . C
H15S -.0396 .3974 .5420 .059 Uiso calc R 1 . . H
H15T .0227 .4026 .5345 .059 Uiso calc R 1 . . H
H15U -.0125 .3376 .5238 .059 Uiso calc R 1 . . H
C158 .0001(3) .2476(4) .3754(2) .0181(17) Uani d . 1 . . C
H15V .0314 .2371 .3619 .022 Uiso calc R 1 . . H
C159 -.0552(3) .2545(4) .3406(2) .025(2) Uani d . 1 . . C
H15W -.0510 .2889 .3215 .038 Uiso calc R 1 . . H
H15X -.0866 .2646 .3532 .038 Uiso calc R 1 . . H
H15Y -.0633 .2143 .3250 .038 Uiso calc R 1 . . H
C160 -.0056(4) .1925(4) .4042(3) .0247(19) Uani d . 1 . . C
H16A .0289 .1897 .4273 .037 Uiso calc R 1 . . H
H16B -.0108 .1525 .3883 .037 Uiso calc R 1 . . H
H16C -.0385 .1998 .4157 .037 Uiso calc R 1 . . H
C161 .1362(3) .2969(4) .4872(2) .0193(18) Uani d . 1 . . C
H16D .1046 .2735 .4711 .023 Uiso calc R 1 . . H
C162 .1349(4) .3174(4) .5267(2) .025(2) Uani d . 1 . . C
H16E .1029 .3083 .5373 .030 Uiso calc R 1 . . H
C163 .1796(4) .3507(4) .5504(2) .028(2) Uani d . 1 . . C
H16F .1793 .3653 .5777 .033 Uiso calc R 1 . . H
C164 .2258(4) .3629(4) .5338(2) .026(2) Uani d . 1 . . C
H16G .2579 .3859 .5496 .031 Uiso calc R 1 . . H
C165 .2241(4) .3407(3) .4940(2) .0203(19) Uani d . 1 . . C
H16H .2557 .3489 .4827 .024 Uiso calc R 1 . . H
C200 .5280(4) .4392(5) .7704(3) .036(2) Uani d . 1 . . C
H20D .5418 .4772 .7852 .043 Uiso calc R 1 . . H
C201 .5482(4) .3803(5) .7861(3) .037(2) Uani d . 1 . . C
H20E .5755 .3779 .8124 .044 Uiso calc R 1 . . H
C202 .5299(4) .3262(4) .7649(3) .036(2) Uani d . 1 . . C
H20F .5448 .2861 .7759 .044 Uiso calc R 1 . . H
C203 .4890(4) .3293(5) .7266(3) .043(3) Uani d . 1 . . C
H20G .4759 .2913 .7115 .051 Uiso calc R 1 . . H
C204 .4680(4) .3875(5) .7108(3) .040(3) Uani d . 1 . . C
H20H .4400 .3898 .6849 .048 Uiso calc R 1 . . H
C205 .4871(4) .4419(5) .7325(3) .037(2) Uani d . 1 . . C
H20I .4723 .4821 .7214 .045 Uiso calc R 1 . . H
C207 .0131(4) .8109(4) .7643(3) .034(2) Uani d . 1 . . C
H20J .0301 .7706 .7724 .041 Uiso calc R 1 . . H
C208 -.0254(4) .8177(4) .7259(3) .031(2) Uani d . 1 . . C
H20K -.0355 .7815 .7083 .038 Uiso calc R 1 . . H
C209 -.0492(4) .8753(5) .7128(3) .036(3) Uani d . 1 . . C
H20L -.0745 .8797 .6858 .043 Uiso calc R 1 . . H
C212 .0268(4) .8617(5) .7905(3) .036(2) Uani d . 1 . . C
H21D .0530 .8566 .8171 .043 Uiso calc R 1 . . H
C211 .0027(4) .9212(5) .7787(3) .037(2) Uani d . 1 . . C
H21E .0125 .9569 .7969 .044 Uiso calc R 1 . . H
C210 -.0360(4) .9278(4) .7398(3) .035(2) Uani d . 1 . . C
H21F -.0534 .9679 .7315 .042 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga1 .0137(4) .0126(4) .0127(4) .0003(4) .0031(3) -.0010(3)
Cl1 .0131(9) .0283(11) .0224(9) -.0035(8) .0047(8) -.0042(8)
Cl2 .0263(11) .0140(10) .0234(9) .0068(8) .0037(8) -.0020(8)
N1 .025(4) .016(4) .021(3) -.003(3) .002(3) .001(3)
C1 .012(4) .011(4) .013(3) .005(3) .006(3) .004(3)
C2 .021(4) .009(4) .011(3) .006(3) .006(3) .001(3)
C3 .016(4) .016(4) .012(3) .003(3) .005(3) .006(3)
C4 .021(4) .023(5) .012(4) -.002(4) .003(3) .002(3)
C5 .013(4) .011(4) .018(4) -.001(3) .002(3) -.001(3)
C6 .011(4) .009(4) .011(3) .007(3) .007(3) .003(3)
C7 .013(4) .014(4) .014(3) -.003(3) .003(3) .002(3)
C8 .014(4) .018(4) .015(4) -.005(3) .004(3) .001(3)
C9 .021(4) .019(4) .011(3) .002(3) .002(3) .010(3)
C10 .022(4) .019(4) .015(4) .000(3) .006(3) .003(3)
C11 .014(4) .020(4) .021(4) .001(3) .010(3) .002(3)
C12 .014(4) .011(4) .012(3) -.002(3) .000(3) .004(3)
C13 .013(4) .009(4) .008(3) -.005(3) .004(3) .002(3)
C14 .024(4) .014(4) .011(3) .002(3) .007(3) .000(3)
C15 .025(4) .009(4) .012(3) -.007(3) .011(3) .001(3)
C16 .0163(19) .0156(18) .0152(18) -.0003(10) .0040(10) .0007(10)
C17 .013(4) .020(4) .017(4) .004(3) .000(3) .003(3)
C18 .017(4) .016(4) .012(3) -.001(3) .008(3) .001(3)
C19 .013(4) .015(4) .020(4) -.001(3) .002(3) .003(3)
C20 .041(5) .015(4) .020(4) -.005(4) .005(4) -.002(3)
C21 .029(5) .020(4) .018(4) .003(4) .003(4) -.001(3)
C22 .024(4) .012(4) .030(4) -.003(4) .006(4) -.002(3)
C23 .026(5) .025(5) .037(5) -.011(4) .009(4) -.009(4)
C24 .020(5) .042(6) .054(6) -.011(4) .013(4) -.010(5)
C25 .025(4) .012(4) .015(4) .003(3) .009(3) .005(3)
C26 .029(5) .014(4) .038(5) .001(4) .014(4) -.003(4)
C27 .026(5) .036(5) .021(4) .014(4) .006(4) .007(4)
C28 .016(4) .018(4) .013(3) -.002(3) .002(3) .003(3)
C29 .026(5) .020(5) .029(4) .003(4) .002(4) .000(4)
C30 .018(4) .029(5) .018(4) .001(4) -.002(3) .007(4)
C31 .017(4) .037(5) .012(4) -.002(4) .008(3) .003(3)
C32 .028(5) .043(6) .021(4) -.005(4) .009(4) .006(4)
C33 .048(6) .045(6) .024(4) .013(5) .021(4) .005(4)
C34 .019(4) .021(4) .020(4) .005(4) .010(3) .006(3)
C35 .039(6) .024(5) .026(4) .015(4) .001(4) -.003(4)
C36 .021(4) .021(4) .024(4) .006(4) .005(4) .010(3)
C37 .025(5) .033(5) .014(4) -.011(4) .010(3) -.008(3)
C38 .050(6) .058(7) .023(5) -.018(5) .016(5) -.004(4)
C39 .036(2) .036(2) .035(2) -.0010(10) .0089(11) .0003(10)
C40 .054(6) .015(4) .019(4) -.006(4) -.003(4) .003(3)
C41 .033(5) .021(4) .015(4) .000(4) .003(4) .004(3)
Ga2 .0161(4) .0125(4) .0114(4) .0001(3) .0036(3) -.0012(3)
Cl3 .0247(11) .0158(10) .0248(10) .0042(8) .0046(9) -.0027(8)
Cl4 .0165(10) .0256(11) .0191(9) -.0016(8) .0043(8) -.0064(8)
N2 .022(4) .007(3) .012(3) .000(3) .004(3) -.002(2)
C43 .005(4) .018(4) .013(3) .004(3) .000(3) .002(3)
C44 .016(4) .007(4) .014(3) -.001(3) .006(3) .006(3)
C45 .016(4) .020(4) .016(4) .002(3) .008(3) -.002(3)
C46 .019(4) .017(4) .011(3) -.003(3) .002(3) -.006(3)
C47 .016(4) .013(4) .016(4) .003(3) .002(3) -.002(3)
C48 .0099(17) .0090(17) .0096(17) .0004(10) .0030(10) .0008(10)
C49 .011(4) .017(4) .007(3) -.008(3) .002(3) -.002(3)
C50 .019(4) .016(4) .006(3) -.001(3) .001(3) -.003(3)
C51 .024(4) .019(4) .006(3) .000(4) .001(3) .001(3)
C52 .021(4) .023(4) .008(3) -.005(4) .005(3) .002(3)
C53 .015(4) .019(4) .014(4) -.002(3) .000(3) -.006(3)
C54 .016(4) .016(4) .013(4) .002(3) .004(3) -.008(3)
C55 .010(4) .010(4) .014(3) -.003(3) .005(3) .003(3)
C56 .017(4) .010(4) .011(3) -.001(3) .004(3) -.003(3)
C57 .013(4) .010(4) .017(4) -.001(3) .006(3) .000(3)
C58 .020(4) .019(4) .016(4) -.006(3) .007(3) -.001(3)
C59 .019(4) .013(4) .021(4) -.006(3) .006(3) .000(3)
C60 .021(4) .016(4) .007(3) .007(3) .006(3) .001(3)
C61 .023(4) .013(4) .024(4) -.002(3) .011(4) .001(3)
C62 .033(5) .019(5) .038(5) .007(4) .014(4) .005(4)
C63 .027(5) .026(5) .026(4) .012(4) .008(4) .006(4)
C64 .015(4) .018(4) .015(4) -.001(3) .006(3) -.004(3)
C65 .026(5) .018(4) .030(4) .004(4) .012(4) -.003(4)
C66 .016(4) .017(4) .020(4) .004(3) .000(3) .003(3)
C67 .028(5) .022(4) .012(4) -.003(4) .005(3) -.001(3)
C68 .045(6) .052(6) .015(4) -.011(5) .016(4) -.007(4)
C69 .027(5) .040(6) .024(4) -.001(4) .011(4) .005(4)
C70 .018(4) .014(4) .021(4) .003(3) .006(3) .003(3)
C71 .020(4) .020(4) .031(4) .005(4) .002(4) .006(4)
C72 .035(5) .029(5) .024(4) .009(4) .009(4) .001(4)
C73 .012(4) .004(4) .026(4) -.002(3) .003(3) .005(3)
C74 .040(5) .014(4) .028(4) -.007(4) .007(4) .011(3)
C75 .045(6) .010(4) .029(4) -.005(4) .012(4) -.001(3)
C76 .027(5) .011(4) .031(4) -.002(4) -.001(4) .004(3)
C77 .040(6) .027(5) .033(5) -.011(4) -.010(5) .021(4)
C78 .054(7) .040(6) .016(4) -.027(5) .000(4) .008(4)
C79 .043(6) .036(5) .019(4) -.020(5) .016(4) -.007(4)
C80 .023(5) .030(5) .019(4) -.005(4) .004(4) -.004(4)
C81 .013(4) .027(5) .022(4) -.003(4) .002(3) .009(4)
C82 .020(5) .035(5) .032(5) -.005(4) .007(4) -.006(4)
C83 .026(5) .030(5) .046(6) -.012(4) .006(4) -.015(4)
Ga3 .0146(5) .0140(4) .0138(4) .0015(3) .0032(3) .0024(3)
Cl5 .0165(10) .0366(12) .0220(10) .0054(9) .0053(8) .0096(9)
Cl6 .0335(12) .0146(10) .0275(10) -.0056(9) .0072(9) .0010(8)
N3 .022(4) .005(3) .008(3) -.001(3) .001(3) .001(2)
C84 .009(4) .014(4) .015(4) -.002(3) .003(3) .000(3)
C85 .019(4) .009(4) .007(3) -.008(3) .003(3) -.003(3)
C86 .011(4) .025(4) .014(4) .003(3) .004(3) .006(3)
C87 .025(5) .019(4) .013(4) .004(4) .003(3) .005(3)
C88 .016(4) .020(4) .014(4) -.001(3) .009(3) .002(3)
C89 .014(4) .005(4) .019(4) .001(3) .001(3) -.006(3)
C90 .010(4) .017(4) .016(4) .002(3) .004(3) -.004(3)
C91 .015(4) .012(4) .017(4) .004(3) .004(3) .001(3)
C92 .017(4) .017(4) .020(4) -.001(3) .003(3) -.002(3)
C93 .015(4) .024(5) .023(4) .005(4) .002(3) .002(3)
C94 .031(5) .020(5) .022(4) .010(4) .007(4) -.003(3)
C95 .014(4) .008(4) .019(4) .003(3) .003(3) -.002(3)
C96 .009(4) .021(4) .008(3) .003(3) .001(3) .003(3)
C97 .014(4) .012(4) .009(3) .000(3) .001(3) .003(3)
C98 .027(4) .012(4) .006(3) -.001(3) .004(3) -.001(3)
C99 .014(4) .026(5) .007(3) .006(3) .001(3) .004(3)
C100 .019(4) .017(4) .008(3) -.003(3) .003(3) .006(3)
C101 .021(4) .013(4) .010(3) .002(3) .002(3) .009(3)
C102 .013(4) .019(4) .012(3) -.005(3) .003(3) -.001(3)
C103 .016(4) .032(5) .020(4) .003(4) -.003(3) -.004(3)
C104 .031(5) .014(4) .027(4) -.007(4) .015(4) .001(3)
C105 .026(5) .016(4) .029(4) .002(4) .009(4) -.001(3)
C106 .037(5) .011(4) .042(5) -.004(4) .016(4) -.002(4)
C107 .037(6) .032(5) .032(5) -.015(4) .006(4) -.008(4)
C108 .015(4) .021(5) .038(5) .006(4) .001(4) -.007(4)
C109 .032(5) .017(5) .040(5) .016(4) .003(4) .004(4)
C110 .028(5) .041(6) .046(6) .006(4) .018(4) .012(5)
C111 .018(4) .014(4) .028(4) .002(3) .008(4) -.006(3)
C112 .035(5) .023(5) .039(5) -.002(4) .013(4) -.014(4)
C113 .030(5) .016(5) .039(5) .005(4) .007(4) .003(4)
C114 .016(4) .017(4) .023(4) -.004(3) .003(3) .001(3)
C115 .019(4) .022(5) .029(4) -.010(4) -.001(4) -.004(4)
C116 .044(6) .030(5) .022(4) -.016(4) .005(4) .004(4)
C117 .023(4) .019(4) .021(4) .001(4) .007(4) .001(3)
C118 .029(5) .030(5) .016(4) .004(4) .010(4) -.003(3)
C119 .013(4) .022(4) .023(4) .001(3) .002(3) .005(3)
C120 .027(5) .025(5) .021(4) .004(4) .009(4) .012(3)
C121 .055(6) .019(5) .015(4) .011(4) .007(4) -.002(3)
C122 .037(6) .030(5) .032(5) -.010(4) -.008(5) -.007(4)
C123 .021(4) .014(4) .028(4) -.002(3) .001(4) .005(3)
C124 .034(5) .040(6) .020(4) .011(4) .011(4) .004(4)
Ga4 .0146(4) .0116(4) .0129(4) -.0014(4) .0029(3) .0007(3)
Cl7 .0247(11) .0123(9) .0245(10) -.0025(8) .0048(8) .0018(8)
Cl8 .0150(9) .0275(11) .0180(9) .0040(8) .0035(8) .0047(8)
N4 .013(3) .009(3) .019(3) .002(3) -.002(3) .001(3)
C125 .0067(16) .0064(16) .0068(16) .0005(10) .0019(10) -.0006(10)
C126 .015(4) .013(4) .010(3) -.008(3) .003(3) .002(3)
C127 .018(4) .018(4) .014(4) .006(3) .008(3) -.002(3)
C128 .019(4) .026(5) .010(3) .010(4) .000(3) .002(3)
C129 .017(4) .017(4) .019(4) .005(3) .006(3) .003(3)
C130 .015(4) .010(4) .017(4) .003(3) .005(3) .003(3)
C131 .009(4) .010(4) .014(3) .007(3) .001(3) .000(3)
C132 .015(4) .009(4) .016(4) .003(3) .001(3) .001(3)
C133 .0140(18) .0129(18) .0138(18) .0004(10) .0033(10) -.0006(10)
C134 .024(4) .016(4) .013(4) .005(3) .004(3) -.001(3)
C135 .023(4) .016(4) .011(3) .001(3) .003(3) .004(3)
C136 .019(4) .012(4) .004(3) .000(3) .000(3) .001(3)
C137 .019(4) .009(4) .010(3) .002(3) .005(3) .006(3)
C138 .017(4) .024(4) .013(4) -.004(3) .009(3) -.001(3)
C139 .015(4) .021(4) .022(4) .000(3) .000(3) .002(3)
C140 .014(4) .031(5) .013(3) .003(4) .005(3) .007(3)
C141 .0174(18) .0173(19) .0173(18) .0013(10) .0048(10) .0001(10)
C142 .020(4) .015(4) .014(3) .003(3) .001(3) .003(3)
C143 .016(4) .016(4) .025(4) .006(3) .015(3) .004(3)
C144 .034(5) .017(4) .028(4) -.004(4) .013(4) -.002(4)
C145 .028(5) .025(5) .023(4) .004(4) .004(4) -.001(4)
C146 .012(4) .022(5) .041(5) .005(3) .002(4) .002(4)
C147 .018(4) .030(5) .033(4) .008(4) .001(4) .000(4)
C148 .033(5) .059(7) .046(6) -.006(5) .008(5) -.010(5)
C149 .023(4) .011(4) .025(4) .000(3) .002(4) .003(3)
C150 .035(5) .024(5) .034(5) -.001(4) .003(4) -.007(4)
C151 .029(5) .015(4) .045(5) .004(4) .007(4) .009(4)
C152 .019(4) .013(4) .018(4) -.004(3) .010(3) .000(3)
C153 .030(5) .018(4) .022(4) -.003(4) .003(4) -.004(3)
C154 .026(5) .022(5) .032(5) -.009(4) .009(4) .013(4)
C155 .027(5) .018(4) .017(4) .000(4) .013(3) -.006(3)
C156 .020(5) .040(6) .038(5) -.001(4) .013(4) -.015(4)
C157 .038(6) .061(7) .021(4) .018(5) .012(4) .002(4)
C158 .018(4) .019(4) .020(4) -.001(3) .010(3) -.009(3)
C159 .020(4) .028(5) .023(4) .000(4) -.003(4) -.013(4)
C160 .026(5) .013(4) .035(5) -.004(4) .009(4) -.006(4)
C161 .020(4) .021(4) .016(4) -.004(3) .004(3) -.001(3)
C162 .024(5) .031(5) .024(4) .007(4) .013(4) .002(4)
C163 .041(6) .021(5) .018(4) .009(4) .002(4) -.007(3)
C164 .026(5) .021(5) .028(4) .000(4) .000(4) -.011(4)
C165 .028(5) .008(4) .023(4) -.007(3) .004(4) -.006(3)
C200 .052(7) .030(6) .031(5) -.012(5) .022(5) -.008(4)
C201 .036(6) .048(7) .024(5) -.013(5) .002(4) .002(4)
C202 .041(6) .023(5) .045(5) -.002(4) .011(5) .011(4)
C203 .043(6) .044(6) .040(5) -.010(5) .008(5) -.019(5)
C204 .032(6) .062(7) .023(5) .009(5) .000(4) -.001(5)
C205 .050(6) .032(6) .039(5) .014(5) .026(5) .014(4)
C207 .060(7) .024(5) .027(5) .017(5) .028(5) .012(4)
C208 .049(6) .025(5) .027(5) -.013(5) .023(4) -.005(4)
C209 .035(6) .038(6) .029(5) -.014(5) -.003(4) .009(4)
C212 .038(6) .046(6) .024(4) .000(5) .007(4) .004(4)
C211 .047(6) .033(6) .032(5) -.007(5) .013(5) -.018(4)
C210 .035(5) .024(5) .042(5) .006(4) .007(5) .004(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 Cl1 . 2.187(2) yes
Ga1 Cl2 . 2.212(2) yes
Ga1 N1 . 2.040(7) yes
Ga1 C1 . 1.980(7) yes
Ga2 Cl3 . 2.205(2) yes
Ga2 Cl4 . 2.184(2) yes
Ga2 N2 . 2.034(6) yes
Ga2 C43 . 1.983(7) yes
Ga3 Cl5 . 2.179(2) yes
Ga3 Cl6 . 2.204(2) yes
Ga3 N3 . 2.032(6) yes
Ga3 C84 . 1.979(7) yes
Ga4 Cl7 . 2.209(2) yes
Ga4 Cl8 . 2.183(2) yes
Ga4 N4 . 2.028(6) yes
Ga4 C125 . 1.981(6) yes
N1 C41 . 1.342(10) ?
N1 C37 . 1.345(10) ?
C1 C6 . 1.386(10) ?
C1 C2 . 1.436(10) ?
C2 C3 . 1.413(9) ?
C2 C13 . 1.480(10) ?
C3 C4 . 1.387(11) ?
C4 C5 . 1.382(11) ?
C5 C6 . 1.407(9) ?
C6 C7 . 1.514(10) ?
C7 C12 . 1.397(10) ?
C7 C8 . 1.411(10) ?
C8 C9 . 1.383(11) ?
C8 C34 . 1.516(11) ?
C9 C10 . 1.404(11) ?
C10 C11 . 1.375(10) ?
C10 C31 . 1.532(11) ?
C11 C12 . 1.413(10) ?
C12 C28 . 1.534(9) ?
C13 C18 . 1.411(10) ?
C13 C14 . 1.422(10) ?
C14 C15 . 1.388(10) ?
C14 C25 . 1.516(10) ?
C15 C16 . 1.389(10) ?
C16 C17 . 1.387(10) ?
C16 C22 . 1.509(11) ?
C17 C18 . 1.385(11) ?
C18 C19 . 1.514(10) ?
C19 C21 . 1.534(9) ?
C19 C20 . 1.549(11) ?
C22 C24 . 1.524(12) ?
C22 C23 . 1.529(10) ?
C25 C26 . 1.529(10) ?
C25 C27 . 1.534(10) ?
C28 C30 . 1.519(9) ?
C28 C29 . 1.529(11) ?
C31 C33 . 1.519(12) ?
C31 C32 . 1.535(11) ?
C34 C36 . 1.527(9) ?
C34 C35 . 1.540(11) ?
C37 C38 . 1.383(11) ?
C38 C39 . 1.385(13) ?
C39 C40 . 1.381(13) ?
C40 C41 . 1.391(11) ?
N2 C80 . 1.340(10) ?
N2 C76 . 1.371(9) ?
C43 C48 . 1.391(10) ?
C43 C44 . 1.427(10) ?
C44 C45 . 1.384(10) ?
C44 C55 . 1.492(10) ?
C45 C46 . 1.375(11) ?
C46 C47 . 1.378(10) ?
C47 C48 . 1.419(9) ?
C48 C49 . 1.511(10) ?
C49 C54 . 1.387(10) ?
C49 C50 . 1.412(10) ?
C50 C51 . 1.404(11) ?
C50 C70 . 1.526(10) ?
C51 C52 . 1.386(11) ?
C52 C53 . 1.392(10) ?
C52 C67 . 1.538(11) ?
C53 C54 . 1.392(11) ?
C54 C64 . 1.518(10) ?
C55 C56 . 1.391(10) ?
C55 C60 . 1.433(10) ?
C56 C57 . 1.384(10) ?
C56 C73 . 1.549(10) ?
C57 C58 . 1.385(10) ?
C58 C59 . 1.375(11) ?
C58 C81 . 1.520(11) ?
C59 C60 . 1.377(11) ?
C60 C61 . 1.523(10) ?
C61 C62 . 1.518(11) ?
C61 C63 . 1.539(10) ?
C64 C66 . 1.533(9) ?
C64 C65 . 1.542(10) ?
C67 C69 . 1.519(11) ?
C67 C68 . 1.531(10) ?
C70 C71 . 1.532(10) ?
C70 C72 . 1.534(11) ?
C73 C75 . 1.512(11) ?
C73 C74 . 1.530(10) ?
C76 C77 . 1.382(12) ?
C77 C78 . 1.365(14) ?
C78 C79 . 1.394(13) ?
C79 C80 . 1.393(11) ?
C81 C82 . 1.515(12) ?
C81 C83 . 1.535(11) ?
N3 C119 . 1.352(10) ?
N3 C123 . 1.358(9) ?
C84 C85 . 1.405(10) ?
C84 C89 . 1.417(11) ?
C85 C86 . 1.404(9) ?
C85 C96 . 1.502(10) ?
C86 C87 . 1.378(11) ?
C87 C88 . 1.379(11) ?
C88 C89 . 1.403(9) ?
C89 C90 . 1.493(10) ?
C90 C91 . 1.398(10) ?
C90 C95 . 1.416(10) ?
C91 C92 . 1.391(11) ?
C91 C111 . 1.540(10) ?
C92 C93 . 1.390(11) ?
C93 C94 . 1.370(12) ?
C93 C108 . 1.503(11) ?
C94 C95 . 1.394(11) ?
C95 C105 . 1.513(11) ?
C96 C101 . 1.389(10) ?
C96 C97 . 1.428(10) ?
C97 C98 . 1.402(10) ?
C97 C114 . 1.520(10) ?
C98 C99 . 1.387(11) ?
C99 C100 . 1.393(10) ?
C99 C117 . 1.527(11) ?
C100 C101 . 1.383(11) ?
C101 C102 . 1.529(10) ?
C102 C104 . 1.520(10) ?
C102 C103 . 1.531(9) ?
C105 C107 . 1.530(11) ?
C105 C106 . 1.532(11) ?
C108 C109 . 1.536(11) ?
C108 C110 . 1.557(12) ?
C111 C113 . 1.520(11) ?
C111 C112 . 1.526(10) ?
C114 C116 . 1.524(11) ?
C114 C115 . 1.538(10) ?
C117 C124 . 1.515(10) ?
C117 C118 . 1.532(11) ?
C119 C120 . 1.371(11) ?
C120 C121 . 1.370(12) ?
C121 C122 . 1.353(13) ?
C122 C123 . 1.391(12) ?
N4 C165 . 1.335(9) ?
N4 C161 . 1.341(10) ?
C125 C130 . 1.397(10) ?
C125 C126 . 1.410(10) ?
C126 C127 . 1.401(9) ?
C126 C137 . 1.492(10) ?
C127 C128 . 1.378(11) ?
C128 C129 . 1.382(10) ?
C129 C130 . 1.416(9) ?
C130 C131 . 1.511(10) ?
C131 C132 . 1.409(10) ?
C131 C136 . 1.424(10) ?
C132 C133 . 1.393(11) ?
C132 C152 . 1.537(10) ?
C133 C134 . 1.389(11) ?
C134 C135 . 1.377(10) ?
C134 C155 . 1.533(11) ?
C135 C136 . 1.396(11) ?
C136 C158 . 1.522(10) ?
C137 C142 . 1.399(10) ?
C137 C138 . 1.403(10) ?
C138 C139 . 1.380(11) ?
C138 C149 . 1.526(11) ?
C139 C140 . 1.392(11) ?
C140 C141 . 1.385(11) ?
C140 C146 . 1.515(10) ?
C141 C142 . 1.400(11) ?
C142 C143 . 1.517(11) ?
C143 C144 . 1.526(10) ?
C143 C145 . 1.540(10) ?
C146 C148 . 1.519(12) ?
C146 C147 . 1.535(11) ?
C149 C150 . 1.533(10) ?
C149 C151 . 1.544(11) ?
C152 C153 . 1.519(10) ?
C152 C154 . 1.531(10) ?
C155 C156 . 1.527(11) ?
C155 C157 . 1.536(10) ?
C158 C160 . 1.524(11) ?
C158 C159 . 1.537(10) ?
C161 C162 . 1.377(11) ?
C162 C163 . 1.360(11) ?
C163 C164 . 1.394(12) ?
C164 C165 . 1.384(11) ?
C200 C201 . 1.380(13) ?
C200 C205 . 1.386(13) ?
C201 C202 . 1.347(13) ?
C202 C203 . 1.396(12) ?
C203 C204 . 1.373(14) ?
C204 C205 . 1.363(14) ?
C207 C212 . 1.358(12) ?
C207 C208 . 1.375(12) ?
C208 C209 . 1.360(13) ?
C209 C210 . 1.400(13) ?
C212 C211 . 1.391(13) ?
C211 C210 . 1.390(12) ?