#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/94/1519404.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_1519404
loop_
_publ_author_name
'Chow, Chun Y.'
'Bolvin, Hélène'
'Campbell, Victoria E.'
'Guillot, Régis'
'Kampf, Jeff W.'
'Wernsdorfer, Wolfgang'
'Gendron, Frédéric'
'Autschbach, Jochen'
'Pecoraro, Vincent L.'
'Mallah, Talal'
_publ_section_title
;
 Assessing the exchange coupling in binuclear lanthanide(iii) complexes
 and the slow relaxation of the magnetization in the antiferromagnetically
 coupled Dy2derivative
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4148
_journal_paper_doi               10.1039/C5SC01029B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C94 H93 Ga4 N20 O30 Y2'
_chemical_formula_sum            'C94 H93 Ga4 N15 O31 Y2'
_chemical_formula_weight         2385.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.377(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1053(18)
_cell_length_b                   22.1794(4)
_cell_length_c                   18.0733(3)
_cell_measurement_reflns_used    77213
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.50
_cell_volume                     9929.1(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            140855
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         9097
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+29.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                8433
_reflns_number_total             9097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01029b2.cif
_cod_data_source_block           5-Ga4Y2
_cod_depositor_comments
'Adding full bibliography for 1519400--1519404.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.685551(11) 0.221763(13) 0.532249(15) 0.02853(10) Uani 1 1 d . . .
Ga1 Ga 0.552334(16) 0.211583(19) 0.56626(2) 0.03135(12) Uani 1 1 d . B .
Ga2 Ga 0.631349(16) 0.376592(19) 0.46116(2) 0.03162(12) Uani 1 1 d . . .
O1 O 0.70655(9) 0.12415(10) 0.55765(13) 0.0340(5) Uani 1 1 d . . .
O2 O 0.77364(9) 0.19987(10) 0.51935(13) 0.0316(5) Uani 1 1 d . . .
O3 O 0.63560(10) 0.45355(12) 0.41886(14) 0.0407(6) Uani 1 1 d . B .
O4 O 0.55298(10) 0.37924(11) 0.45840(13) 0.0360(5) Uani 1 1 d . B .
O5 O 0.62236(9) 0.29820(10) 0.50694(12) 0.0302(5) Uani 1 1 d . B .
O6 O 0.47952(10) 0.21793(12) 0.52034(15) 0.0397(6) Uani 1 1 d . . .
O7 O 0.62967(9) 0.21452(10) 0.62723(12) 0.0314(5) Uani 1 1 d . B .
O8 O 0.53697(9) 0.24277(12) 0.66171(13) 0.0373(5) Uani 1 1 d . . .
O9 O 0.73087(9) 0.26297(11) 0.64053(12) 0.0331(5) Uani 1 1 d . B .
O10 O 0.54399(10) 0.12662(12) 0.59383(14) 0.0408(6) Uani 1 1 d . . .
O11 O 0.59422(9) 0.17365(11) 0.49286(13) 0.0350(5) Uani 1 1 d . B .
O12 O 0.5919(2) 0.00013(17) 0.4525(2) 0.0998(16) Uani 1 1 d . . .
H12A H 0.5944 -0.0295 0.4243 0.150 Uiso 1 1 calc R . .
N2 N 0.56873(11) 0.28898(13) 0.51741(15) 0.0319(6) Uani 1 1 d . . .
N1 N 0.70873(11) 0.35947(12) 0.46651(15) 0.0318(6) Uani 1 1 d . . .
N3 N 0.58401(11) 0.25766(14) 0.70883(16) 0.0358(6) Uani 1 1 d . B .
H3A H 0.5829 0.2777 0.7506 0.043 Uiso 1 1 calc R . .
N4 N 0.59126(12) 0.11224(14) 0.50090(17) 0.0378(6) Uani 1 1 d . . .
H4A H 0.6062 0.0880 0.4716 0.045 Uiso 1 1 calc R B .
N100 N 0.61520(12) 0.33642(15) 0.35015(16) 0.0382(7) Uani 1 1 d U B .
N110 N 0.64141(13) 0.41715(13) 0.57041(16) 0.0372(6) Uani 1 1 d . B .
C1 C 0.74609(14) 0.39539(16) 0.44701(18) 0.0337(7) Uani 1 1 d . . .
C2 C 0.73341(15) 0.45994(16) 0.43109(19) 0.0374(8) Uani 1 1 d . B .
C3 C 0.77754(17) 0.49740(17) 0.4266(2) 0.0451(9) Uani 1 1 d . . .
H3 H 0.8128 0.4805 0.4341 0.054 Uiso 1 1 calc R B .
C4 C 0.77128(19) 0.55856(18) 0.4115(3) 0.0534(10) Uani 1 1 d . B .
H4 H 0.8018 0.5834 0.4089 0.064 Uiso 1 1 calc R . .
C5 C 0.7199(2) 0.58263(18) 0.4003(2) 0.0525(10) Uani 1 1 d . . .
H5 H 0.7150 0.6244 0.3898 0.063 Uiso 1 1 calc R B .
C6 C 0.67582(18) 0.54672(17) 0.4042(2) 0.0448(9) Uani 1 1 d . B .
H6 H 0.6409 0.5643 0.3962 0.054 Uiso 1 1 calc R . .
C7 C 0.68093(15) 0.48488(16) 0.41965(19) 0.0367(8) Uani 1 1 d . . .
C8 C 0.53585(13) 0.33180(16) 0.48942(17) 0.0319(7) Uani 1 1 d . B .
C9 C 0.47765(13) 0.32554(17) 0.49209(17) 0.0335(7) Uani 1 1 d . . .
C10 C 0.44590(15) 0.37723(18) 0.47747(19) 0.0391(8) Uani 1 1 d . B .
H10 H 0.4625 0.4144 0.4684 0.047 Uiso 1 1 calc R . .
C11 C 0.39081(15) 0.37533(19) 0.4760(2) 0.0428(9) Uani 1 1 d . . .
H11 H 0.3698 0.4110 0.4668 0.051 Uiso 1 1 calc R B .
C12 C 0.36628(14) 0.3208(2) 0.4880(2) 0.0434(9) Uani 1 1 d . B .
H12 H 0.3283 0.3193 0.4869 0.052 Uiso 1 1 calc R . .
C13 C 0.39661(15) 0.26916(19) 0.5015(2) 0.0414(8) Uani 1 1 d . . .
H13 H 0.3790 0.2321 0.5082 0.050 Uiso 1 1 calc R B .
C14 C 0.45346(14) 0.26995(17) 0.50560(19) 0.0367(8) Uani 1 1 d . B .
C15 C 0.63057(13) 0.24160(16) 0.69071(18) 0.0328(7) Uani 1 1 d . . .
C16 C 0.68109(14) 0.25216(16) 0.74223(18) 0.0328(7) Uani 1 1 d . B .
C17 C 0.68193(15) 0.25089(18) 0.8199(2) 0.0400(8) Uani 1 1 d . . .
H17 H 0.6491 0.2450 0.8387 0.048 Uiso 1 1 calc R B .
C18 C 0.72926(16) 0.25803(19) 0.8695(2) 0.0448(9) Uani 1 1 d . B .
H18 H 0.7295 0.2560 0.9221 0.054 Uiso 1 1 calc R . .
C19 C 0.77722(16) 0.26840(19) 0.8409(2) 0.0439(9) Uani 1 1 d . . .
H19 H 0.8101 0.2742 0.8744 0.053 Uiso 1 1 calc R B .
C20 C 0.77700(15) 0.27019(17) 0.7649(2) 0.0380(8) Uani 1 1 d . B .
H20 H 0.8099 0.2778 0.7470 0.046 Uiso 1 1 calc R . .
C21 C 0.72955(14) 0.26118(15) 0.71262(18) 0.0316(7) Uani 1 1 d . . .
C22 C 0.56587(15) 0.09013(17) 0.5526(2) 0.0395(8) Uani 1 1 d U B .
C23 C 0.56225(17) 0.02470(19) 0.5640(3) 0.0511(10) Uani 1 1 d U . .
C24 C 0.5434(3) 0.0046(3) 0.6268(4) 0.0860(18) Uani 1 1 d U B .
H24 H 0.5341 0.0332 0.6618 0.103 Uiso 1 1 calc R . .
C25 C 0.5376(4) -0.0554(3) 0.6401(5) 0.118(3) Uani 1 1 d U . .
H25 H 0.5250 -0.0680 0.6845 0.142 Uiso 1 1 calc R B .
C26 C 0.5495(3) -0.0973(3) 0.5911(5) 0.104(2) Uani 1 1 d U B .
H26 H 0.5453 -0.1389 0.6008 0.125 Uiso 1 1 calc R . .
C27 C 0.5668(3) -0.0797(2) 0.5301(4) 0.0841(17) Uani 1 1 d U . .
H27 H 0.5744 -0.1093 0.4953 0.101 Uiso 1 1 calc R B .
C28 C 0.5746(2) -0.0185(2) 0.5143(3) 0.0676(13) Uani 1 1 d U B .
C100 C 0.58645(15) 0.2862(2) 0.3357(2) 0.0451(9) Uani 1 1 d U . .
H100 H 0.5751 0.2650 0.3762 0.054 Uiso 1 1 calc R B .
C101 C 0.57250(17) 0.2637(2) 0.2636(2) 0.0556(11) Uani 1 1 d U B .
H101 H 0.5517 0.2279 0.2547 0.067 Uiso 1 1 calc R . .
C102 C 0.5894(2) 0.2943(3) 0.2048(2) 0.0636(13) Uani 1 1 d U . .
H102 H 0.5797 0.2806 0.1546 0.076 Uiso 1 1 calc R B .
C103 C 0.6207(2) 0.3453(2) 0.2207(2) 0.0636(12) Uani 1 1 d U B .
H103 H 0.6337 0.3666 0.1817 0.076 Uiso 1 1 calc R . .
C104 C 0.63263(19) 0.3647(2) 0.2929(2) 0.0516(10) Uani 1 1 d U . .
H104 H 0.6543 0.3998 0.3033 0.062 Uiso 1 1 calc R B .
C114 C 0.67899(19) 0.39817(19) 0.6261(2) 0.0505(10) Uani 1 1 d . . .
H114 H 0.7023 0.3663 0.6168 0.061 Uiso 1 1 calc R B .
C113 C 0.6854(3) 0.4233(2) 0.6971(2) 0.0693(15) Uani 1 1 d . B .
H113 H 0.7125 0.4086 0.7358 0.083 Uiso 1 1 calc R . .
C112 C 0.6522(3) 0.4695(2) 0.7110(3) 0.0740(16) Uani 1 1 d . . .
H112 H 0.6560 0.4876 0.7592 0.089 Uiso 1 1 calc R B .
C111 C 0.6133(2) 0.4892(2) 0.6534(3) 0.0632(13) Uani 1 1 d . B .
H111 H 0.5895 0.5209 0.6615 0.076 Uiso 1 1 calc R . .
C110 C 0.60914(18) 0.46224(18) 0.5839(2) 0.0472(9) Uani 1 1 d . . .
H110 H 0.5824 0.4763 0.5443 0.057 Uiso 1 1 calc R B .
N600 N 0.5140(2) 0.4441(3) 0.7842(4) 0.097(2) Uani 0.50 1 d P . 1
C600 C 0.5140(2) 0.4441(3) 0.7842(4) 0.097(2) Uani 0.50 1 d P . 2
H600 H 0.5247 0.4072 0.8088 0.116 Uiso 0.50 1 calc PR . 2
C601 C 0.5274(3) 0.4989(4) 0.8198(4) 0.100(2) Uani 1 1 d . . .
H601 H 0.5471 0.4989 0.8693 0.120 Uiso 1 1 calc R . 1
C602 C 0.5132(3) 0.5521(3) 0.7855(4) 0.093(2) Uani 1 1 d . . .
H602 H 0.5217 0.5891 0.8114 0.111 Uiso 1 1 calc R . .
C810 C 0.5941(4) 0.0946(4) 0.3154(5) 0.053(2) Uani 0.50 1 d P A 1
H81A H 0.5691 0.1252 0.3289 0.079 Uiso 0.50 1 calc PR A 1
H81B H 0.5760 0.0553 0.3104 0.079 Uiso 0.50 1 calc PR A 1
H81C H 0.6052 0.1056 0.2677 0.079 Uiso 0.50 1 calc PR A 1
O810 O 0.6383(2) 0.0916(2) 0.3699(3) 0.0393(11) Uani 0.50 1 d P A 1
H810 H 0.6555 0.0599 0.3646 0.059 Uiso 0.50 1 calc PR A 1
O510 O 0.6764(3) 0.1993(5) 0.4026(5) 0.0199(12) Uani 0.50 1 d P B 1
C500 C 0.6685(5) 0.1333(5) 0.3660(6) 0.071(2) Uani 0.50 1 d PU B 2
H50A H 0.6799 0.1018 0.4033 0.107 Uiso 0.50 1 calc PR B 2
H50B H 0.6886 0.1291 0.3242 0.107 Uiso 0.50 1 calc PR B 2
H50C H 0.6297 0.1293 0.3474 0.107 Uiso 0.50 1 calc PR B 2
O500 O 0.6798(7) 0.1956(9) 0.4025(11) 0.071(2) Uani 0.50 1 d PU B 2
H500 H 0.6851 0.2277 0.3696 0.086 Uiso 0.50 1 calc PR B 2
O400 O 0.55130(12) 0.31656(15) 0.82392(16) 0.0541(7) Uani 1 1 d . . .
N200 N 0.8073(3) 0.5040(3) 0.6726(3) 0.0409(14) Uani 0.50 1 d PD C 1
C200 C 0.8184(3) 0.5252(3) 0.7431(4) 0.0332(14) Uani 0.50 1 d PD C 1
H200 H 0.8427 0.5031 0.7790 0.040 Uiso 0.50 1 calc PR C 1
C201 C 0.7965(4) 0.5770(4) 0.7652(5) 0.038(2) Uani 0.50 1 d PD C 1
H201 H 0.8056 0.5905 0.8155 0.046 Uiso 0.50 1 calc PR C 1
C202 C 0.7627(4) 0.6082(5) 0.7167(9) 0.045(3) Uani 0.50 1 d PD C 1
H202 H 0.7472 0.6442 0.7321 0.054 Uiso 0.50 1 calc PR C 1
C203 C 0.7497(5) 0.5888(6) 0.6434(9) 0.057(4) Uani 0.50 1 d PD C 1
H203 H 0.7264 0.6115 0.6071 0.068 Uiso 0.50 1 calc PR C 1
C204 C 0.7720(5) 0.5353(5) 0.6251(7) 0.059(3) Uani 0.50 1 d PD C 1
H204 H 0.7615 0.5199 0.5758 0.071 Uiso 0.50 1 calc PR C 1
O300 O 0.9336(4) 0.5816(3) 0.6579(5) 0.089(3) Uani 0.50 1 d P D 1
H300 H 0.9641 0.5873 0.6459 0.133 Uiso 0.50 1 calc PR D 1
C300 C 0.9112(9) 0.6316(5) 0.6644(9) 0.133(8) Uani 0.50 1 d P D 1
H30A H 0.9152 0.6425 0.7176 0.200 Uiso 0.50 1 calc PR D 1
H30B H 0.8727 0.6287 0.6434 0.200 Uiso 0.50 1 calc PR D 1
H30C H 0.9282 0.6625 0.6373 0.200 Uiso 0.50 1 calc PR D 1
N210 N 0.8294(7) 0.5564(8) 0.6305(7) 0.166(7) Uani 0.50 1 d PDU E 2
C210 C 0.8504(8) 0.5655(9) 0.7033(9) 0.226(11) Uani 0.50 1 d PDU E 2
H210 H 0.8877 0.5569 0.7178 0.271 Uiso 0.50 1 calc PR E 2
C211 C 0.8233(11) 0.5856(11) 0.7580(9) 0.170(9) Uani 0.50 1 d PDU E 2
H211 H 0.8412 0.5887 0.8085 0.204 Uiso 0.50 1 calc PR E 2
C212 C 0.7727(10) 0.6006(12) 0.7402(14) 0.116(8) Uani 0.50 1 d PDU E 2
H212 H 0.7532 0.6172 0.7762 0.139 Uiso 0.50 1 calc PR E 2
C213 C 0.7492(10) 0.5915(14) 0.6681(13) 0.112(8) Uani 0.50 1 d PDU E 2
H213 H 0.7128 0.6036 0.6528 0.134 Uiso 0.50 1 calc PR E 2
C214 C 0.7765(8) 0.5656(11) 0.6169(8) 0.111(6) Uani 0.50 1 d PDU E 2
H214 H 0.7568 0.5536 0.5697 0.133 Uiso 0.50 1 calc PR E 2
O410 O 1.0000 0.6407(5) 0.7500 0.162(4) Uani 1 2 d S F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Y1 O9 98.17(9) . .
O1 Y1 O2 134.83(8) . 7_656
O9 Y1 O2 81.49(8) . 7_656
O1 Y1 O2 67.90(8) . .
O9 Y1 O2 79.61(8) . .
O2 Y1 O2 67.67(9) 7_656 .
O1 Y1 O5 150.68(8) . .
O9 Y1 O5 96.07(8) . .
O2 Y1 O5 72.64(8) 7_656 .
O2 Y1 O5 140.29(8) . .
O1 Y1 O510 88.9(3) . .
O9 Y1 O510 152.15(19) . .
O2 Y1 O510 74.6(2) 7_656 .
O2 Y1 O510 78.2(2) . .
O5 Y1 O510 90.3(3) . .
O1 Y1 O7 86.24(8) . .
O9 Y1 O7 71.41(8) . .
O2 Y1 O7 134.11(8) 7_656 .
O2 Y1 O7 137.75(8) . .
O5 Y1 O7 74.22(8) . .
O510 Y1 O7 136.19(19) . .
O1 Y1 O500 86.7(5) . .
O9 Y1 O500 151.1(4) . .
O2 Y1 O500 75.2(5) 7_656 .
O2 Y1 O500 75.9(4) . .
O5 Y1 O500 93.1(5) . .
O510 Y1 O500 2.8(7) . .
O7 Y1 O500 137.4(4) . .
O1 Y1 O11 79.81(8) . .
O9 Y1 O11 135.43(8) . .
O2 Y1 O11 130.67(8) 7_656 .
O2 Y1 O11 136.25(8) . .
O5 Y1 O11 72.08(8) . .
O510 Y1 O11 72.26(19) . .
O7 Y1 O11 64.03(8) . .
O500 Y1 O11 73.4(4) . .
O1 Y1 Ga1 95.76(6) . .
O9 Y1 Ga1 103.39(6) . .
O2 Y1 Ga1 128.53(6) 7_656 .
O2 Y1 Ga1 163.66(6) . .
O5 Y1 Ga1 55.90(5) . .
O510 Y1 Ga1 102.62(19) . .
O7 Y1 Ga1 35.12(6) . .
O500 Y1 Ga1 104.4(4) . .
O11 Y1 Ga1 34.24(5) . .
O1 Y1 Y1 101.24(6) . 7_656
O9 Y1 Y1 78.60(6) . 7_656
O2 Y1 Y1 34.01(5) 7_656 7_656
O2 Y1 Y1 33.66(5) . 7_656
O5 Y1 Y1 106.64(6) . 7_656
O510 Y1 Y1 73.60(18) . 7_656
O7 Y1 Y1 149.85(6) . 7_656
O500 Y1 Y1 72.6(4) . 7_656
O11 Y1 Y1 145.82(5) . 7_656
Ga1 Y1 Y1 162.450(15) . 7_656
O6 Ga1 O8 92.61(11) . .
O6 Ga1 O10 92.72(11) . .
O8 Ga1 O10 94.07(11) . .
O6 Ga1 N2 89.78(11) . .
O8 Ga1 N2 99.78(11) . .
O10 Ga1 N2 165.80(11) . .
O6 Ga1 O11 108.37(10) . .
O8 Ga1 O11 158.71(10) . .
O10 Ga1 O11 81.65(10) . .
N2 Ga1 O11 84.29(10) . .
O6 Ga1 O7 171.56(10) . .
O8 Ga1 O7 79.74(9) . .
O10 Ga1 O7 91.41(10) . .
N2 Ga1 O7 88.02(10) . .
O11 Ga1 O7 79.52(9) . .
O6 Ga1 Y1 143.35(8) . .
O8 Ga1 Y1 117.59(7) . .
O10 Ga1 Y1 104.47(7) . .
N2 Ga1 Y1 66.24(8) . .
O11 Ga1 Y1 45.04(7) . .
O7 Ga1 Y1 41.65(6) . .
O3 Ga2 O5 176.21(10) . .
O3 Ga2 O4 94.91(10) . .
O5 Ga2 O4 81.54(9) . .
O3 Ga2 N1 94.26(11) . .
O5 Ga2 N1 89.35(10) . .
O4 Ga2 N1 170.48(11) . .
O3 Ga2 N110 89.29(11) . .
O5 Ga2 N110 89.30(10) . .
O4 Ga2 N110 88.74(11) . .
N1 Ga2 N110 93.92(12) . .
O3 Ga2 N100 90.65(12) . .
O5 Ga2 N100 90.52(11) . .
O4 Ga2 N100 87.32(11) . .
N1 Ga2 N100 90.03(11) . .
N110 Ga2 N100 176.04(11) . .
C1 O1 Y1 120.0(2) 7_656 .
N1 O2 Y1 129.70(17) 7_656 7_656
N1 O2 Y1 117.29(17) 7_656 .
Y1 O2 Y1 112.33(9) 7_656 .
C7 O3 Ga2 125.1(2) . .
C8 O4 Ga2 111.5(2) . .
N2 O5 Ga2 111.46(18) . .
N2 O5 Y1 120.50(18) . .
Ga2 O5 Y1 127.75(10) . .
C14 O6 Ga1 124.2(2) . .
C15 O7 Ga1 111.5(2) . .
C15 O7 Y1 132.7(2) . .
Ga1 O7 Y1 103.22(9) . .
N3 O8 Ga1 110.95(18) . .
C21 O9 Y1 138.5(2) . .
C22 O10 Ga1 112.6(2) . .
N4 O11 Ga1 107.62(19) . .
N4 O11 Y1 116.87(18) . .
Ga1 O11 Y1 100.72(9) . .
C8 N2 O5 113.7(3) . .
C8 N2 Ga1 129.2(2) . .
O5 N2 Ga1 117.02(19) . .
C1 N1 O2 113.5(3) . 7_656
C1 N1 Ga2 127.5(2) . .
O2 N1 Ga2 118.13(19) 7_656 .
C15 N3 O8 119.2(3) . .
C22 N4 O11 119.2(3) . .
C100 N100 C104 118.4(3) . .
C100 N100 Ga2 122.6(2) . .
C104 N100 Ga2 119.0(3) . .
C114 N110 C110 118.4(3) . .
C114 N110 Ga2 121.7(3) . .
C110 N110 Ga2 119.9(3) . .
O1 C1 N1 121.3(3) 7_656 .
O1 C1 C2 119.0(3) 7_656 .
N1 C1 C2 119.6(3) . .
C3 C2 C7 119.2(3) . .
C3 C2 C1 115.9(3) . .
C7 C2 C1 124.8(3) . .
C4 C3 C2 121.8(4) . .
C5 C4 C3 118.7(4) . .
C6 C5 C4 120.6(4) . .
C5 C6 C7 121.9(4) . .
O3 C7 C6 117.3(3) . .
O3 C7 C2 124.9(3) . .
C6 C7 C2 117.7(3) . .
O4 C8 N2 121.6(3) . .
O4 C8 C9 119.3(3) . .
N2 C8 C9 119.1(3) . .
C10 C9 C14 120.1(3) . .
C10 C9 C8 117.0(3) . .
C14 C9 C8 122.9(3) . .
C11 C10 C9 121.2(4) . .
C10 C11 C12 119.5(4) . .
C13 C12 C11 120.4(3) . .
C12 C13 C14 121.5(4) . .
O6 C14 C9 125.4(3) . .
O6 C14 C13 117.2(3) . .
C9 C14 C13 117.3(3) . .
O7 C15 N3 117.4(3) . .
O7 C15 C16 121.8(3) . .
N3 C15 C16 120.8(3) . .
C17 C16 C21 120.4(3) . .
C17 C16 C15 120.3(3) . .
C21 C16 C15 119.3(3) . .
C18 C17 C16 121.4(3) . .
C17 C18 C19 118.6(3) . .
C20 C19 C18 120.6(4) . .
C19 C20 C21 122.1(3) . .
O9 C21 C20 120.5(3) . .
O9 C21 C16 122.8(3) . .
C20 C21 C16 116.7(3) . .
O10 C22 N4 118.9(3) . .
O10 C22 C23 120.0(4) . .
N4 C22 C23 121.2(4) . .
C24 C23 C28 117.1(5) . .
C24 C23 C22 118.2(5) . .
C28 C23 C22 124.6(4) . .
C25 C24 C23 121.5(7) . .
C26 C25 C24 120.9(7) . .
C27 C26 C25 119.3(6) . .
C26 C27 C28 122.2(6) . .
O12 C28 C23 118.0(4) . .
O12 C28 C27 123.0(5) . .
C23 C28 C27 118.9(6) . .
N100 C100 C101 122.1(4) . .
C102 C101 C100 118.8(5) . .
C103 C102 C101 118.5(4) . .
C104 C103 C102 119.2(4) . .
N100 C104 C103 122.9(5) . .
N110 C114 C113 122.3(4) . .
C112 C113 C114 119.3(5) . .
C113 C112 C111 118.4(4) . .
C112 C111 C110 119.4(4) . .
N110 C110 C111 122.2(4) . .
C600 N600 C601 119.1(4) 2_656 .
C602 C601 N600 121.6(6) . .
C602 C602 C601 119.2(4) 2_656 .
C500 O500 Y1 127.9(12) . .
C204 N200 C200 116.4(7) . .
N200 C200 C201 122.7(7) . .
C202 C201 C200 119.9(9) . .
C201 C202 C203 120.1(8) . .
C204 C203 C202 117.3(10) . .
N200 C204 C203 123.4(10) . .
C214 N210 C210 112.2(13) . .
N210 C210 C211 126.4(15) . .
C212 C211 C210 119.1(15) . .
C211 C212 C213 117.0(18) . .
C212 C213 C214 121.8(18) . .
N210 C214 C213 122.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.258(2) .
Y1 O9 2.288(2) .
Y1 O2 2.292(2) 7_656
Y1 O2 2.313(2) .
Y1 O5 2.316(2) .
Y1 O510 2.369(10) .
Y1 O7 2.393(2) .
Y1 O500 2.397(19) .
Y1 O11 2.524(2) .
Y1 Ga1 3.5049(5) .
Y1 Y1 3.8247(6) 7_656
Ga1 O6 1.886(3) .
Ga1 O8 1.954(2) .
Ga1 O10 1.969(3) .
Ga1 N2 2.004(3) .
Ga1 O11 2.007(2) .
Ga1 O7 2.071(2) .
Ga2 O3 1.880(3) .
Ga2 O5 1.954(2) .
Ga2 O4 1.961(2) .
Ga2 N1 1.966(3) .
Ga2 N110 2.147(3) .
Ga2 N100 2.172(3) .
O1 C1 1.281(4) 7_656
O2 N1 1.399(4) 7_656
O2 Y1 2.292(2) 7_656
O3 C7 1.331(5) .
O4 C8 1.298(4) .
O5 N2 1.405(3) .
O6 C14 1.332(5) .
O7 C15 1.292(4) .
O8 N3 1.379(4) .
O9 C21 1.309(4) .
O10 C22 1.283(5) .
O11 N4 1.373(4) .
O12 C28 1.330(7) .
N2 C8 1.305(4) .
N1 C1 1.322(4) .
N1 O2 1.399(4) 7_656
N3 C15 1.313(4) .
N4 C22 1.309(5) .
N100 C100 1.330(5) .
N100 C104 1.342(5) .
N110 C114 1.331(5) .
N110 C110 1.334(5) .
C1 O1 1.281(4) 7_656
C1 C2 1.485(5) .
C2 C3 1.398(5) .
C2 C7 1.413(5) .
C3 C4 1.388(6) .
C4 C5 1.379(7) .
C5 C6 1.375(6) .
C6 C7 1.402(5) .
C8 C9 1.476(5) .
C9 C10 1.397(5) .
C9 C14 1.413(5) .
C10 C11 1.379(5) .
C11 C12 1.390(6) .
C12 C13 1.376(6) .
C13 C14 1.417(5) .
C15 C16 1.465(5) .
C16 C17 1.401(5) .
C16 C21 1.421(5) .
C17 C18 1.376(5) .
C18 C19 1.405(6) .
C19 C20 1.373(5) .
C20 C21 1.409(5) .
C22 C23 1.471(6) .
C23 C24 1.375(7) .
C23 C28 1.383(7) .
C24 C25 1.365(9) .
C25 C26 1.349(11) .
C26 C27 1.309(10) .
C27 C28 1.408(7) .
C100 C101 1.386(6) .
C101 C102 1.386(7) .
C102 C103 1.379(8) .
C103 C104 1.361(6) .
C114 C113 1.384(6) .
C113 C112 1.370(7) .
C112 C111 1.377(8) .
C111 C110 1.379(6) .
N600 C600 1.317(11) 2_656
N600 C601 1.390(10) .
C601 C602 1.355(10) .
C602 C602 1.345(15) 2_656
C810 O810 1.360(11) .
C500 O500 1.54(2) .
N200 C204 1.325(12) .
N200 C200 1.344(9) .
C200 C201 1.362(11) .
C201 C202 1.313(16) .
C202 C203 1.380(15) .
C203 C204 1.375(14) .
O300 C300 1.257(13) .
N210 C214 1.327(17) .
N210 C210 1.350(15) .
C210 C211 1.364(17) .
C211 C212 1.30(2) .
C212 C213 1.356(19) .
C213 C214 1.365(17) .
