# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Ga4Gd2
_database_code_depnum_ccdc_archive 'CCDC 1020818'
_audit_update_record             
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H93.62 Ga4 Gd2 N15 O31.31'
_chemical_formula_weight         2527.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   25.233(5)
_cell_length_b                   22.054(4)
_cell_length_c                   17.997(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.09(3)
_cell_angle_gamma                90.00
_cell_volume                     9889(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5060
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_process_details   
; 
  Blessing, R. Acta Cryst. (1995) A51 33-38. 
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area 
  detector absorption and other corrections, University of 
  Gottingen, Germany 2008. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76042
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.44
_reflns_number_total             9136
_reflns_number_gt                7121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Hydrogen atoms were not assigned for water molecules. A methanol (O500, C500) 
 and water molecule (O510) attached to Dy1 are disordered. The site occupancy factor
 for the methanol was refined to 65.52% occupancy. Restraints (SIMU/DELU/EADP) were 
 applied to to resolve this disorder. A methanol (O810, C810) is hydrogen bonded to 
 O510 and is in the same PART group. 

 A pyridine in the lattice is disordered over two positions: (N200, C200 to C204)
 and (N210, C210 to C214). Restraints (SAME/FLAT/SIMU/DELU) were applied to resolve
 this disorder. A methanol (O830, C830) is in the same PART group as pyridine 
 (N200, C200 to C204). A water molecule (O820) is in the same PART group as pyridine
 (N210, C210 to C214)

 Reflections 1 1 0 and 2 0 0 were truncated by the beamstop and omitted from the 
 refinement.

 A pyridine  is disordered over two positions on a two-fold rotation 
 axis: (N600, C600, C601, C602). C600 and N600 occupy the same position 
 (50% occupancy each) and were restrained using the restraints EXYZ and EADP. The 
 restraints BIND and FREE were applied on N600 and C600 to satisfy the connectivity
 list. 

 Reflections 1 1 0 and 2 0 0 were truncated by the beam stop and omitted from the
 refinement.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0668P)²+33.7103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9136
_refine_ls_number_parameters     745
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.685080(9) 0.720746(11) 0.531580(14) 0.02827(10) Uani 1 1 d . . .
Ga1 Ga 0.55152(2) 0.71213(2) 0.56568(3) 0.02908(14) Uani 1 1 d . A .
Ga2 Ga 0.63154(2) 0.87862(2) 0.46292(3) 0.02930(14) Uani 1 1 d . . .
O1 O 0.70664(14) 0.62036(16) 0.5542(2) 0.0348(8) Uani 1 1 d . . .
O2 O 0.77380(13) 0.69771(15) 0.51870(19) 0.0306(8) Uani 1 1 d . . .
O3 O 0.63597(14) 0.95659(17) 0.4216(2) 0.0375(8) Uani 1 1 d . A .
O4 O 0.55344(14) 0.88140(16) 0.45986(19) 0.0326(8) Uani 1 1 d . A .
O5 O 0.62185(13) 0.79938(16) 0.50815(19) 0.0299(8) Uani 1 1 d . A .
O6 O 0.47932(14) 0.71923(15) 0.5193(2) 0.0362(9) Uani 1 1 d . . .
O7 O 0.62771(13) 0.71329(15) 0.62750(18) 0.0291(8) Uani 1 1 d . A .
O8 O 0.53636(13) 0.74207(17) 0.66206(19) 0.0341(8) Uani 1 1 d . . .
O9 O 0.72948(14) 0.76204(17) 0.64320(19) 0.0337(8) Uani 1 1 d . A .
O10 O 0.54254(15) 0.62647(16) 0.5923(2) 0.0377(9) Uani 1 1 d . . .
O11 O 0.59267(14) 0.67380(15) 0.49098(19) 0.0329(8) Uani 1 1 d . A .
O12 O 0.5951(3) 0.4998(2) 0.4518(3) 0.0789(16) Uani 1 1 d . . .
H12A H 0.6113 0.4711 0.4344 0.118 Uiso 1 1 calc R . .
N1 N 0.70882(17) 0.86183(19) 0.4681(2) 0.0315(9) Uani 1 1 d . . .
N2 N 0.56859(16) 0.79050(19) 0.5186(2) 0.0288(9) Uani 1 1 d . . .
N3 N 0.58301(17) 0.7562(2) 0.7100(2) 0.0327(9) Uani 1 1 d . A .
H3A H 0.5817 0.7760 0.7521 0.039 Uiso 1 1 calc R . .
N4 N 0.58979(18) 0.6117(2) 0.4991(3) 0.0367(10) Uani 1 1 d . . .
H4A H 0.6048 0.5874 0.4696 0.044 Uiso 1 1 calc R A .
N110 N 0.64089(18) 0.91779(19) 0.5727(2) 0.0329(10) Uani 1 1 d . A .
N100 N 0.61652(17) 0.8389(2) 0.3518(2) 0.0341(10) Uani 1 1 d . A .
C1 C 0.7460(2) 0.8984(2) 0.4496(3) 0.0309(11) Uani 1 1 d . . .
C2 C 0.7331(2) 0.9632(2) 0.4341(3) 0.0327(11) Uani 1 1 d . A .
C3 C 0.7769(2) 1.0015(3) 0.4302(3) 0.0424(13) Uani 1 1 d . . .
H3 H 0.8120 0.9850 0.4386 0.051 Uiso 1 1 calc R A .
C4 C 0.7704(2) 1.0625(3) 0.4147(4) 0.0470(15) Uani 1 1 d . A .
H4 H 0.8007 1.0876 0.4122 0.056 Uiso 1 1 calc R . .
C5 C 0.7196(3) 1.0866(3) 0.4029(3) 0.0455(14) Uani 1 1 d . . .
H5 H 0.7147 1.1285 0.3921 0.055 Uiso 1 1 calc R A .
C6 C 0.6757(2) 1.0503(2) 0.4064(3) 0.0387(13) Uani 1 1 d . A .
H6 H 0.6408 1.0678 0.3982 0.046 Uiso 1 1 calc R . .
C7 C 0.6809(2) 0.9881(2) 0.4219(3) 0.0342(12) Uani 1 1 d . . .
C8 C 0.53600(19) 0.8343(2) 0.4905(3) 0.0290(11) Uani 1 1 d . A .
C9 C 0.4778(2) 0.8271(2) 0.4917(3) 0.0317(11) Uani 1 1 d . . .
C10 C 0.4462(2) 0.8788(2) 0.4765(3) 0.0313(11) Uani 1 1 d . A .
H10 H 0.4629 0.9162 0.4676 0.038 Uiso 1 1 calc R . .
C11 C 0.3914(2) 0.8772(3) 0.4740(3) 0.0373(13) Uani 1 1 d . . .
H11 H 0.3706 0.9131 0.4640 0.045 Uiso 1 1 calc R A .
C12 C 0.3670(2) 0.8228(3) 0.4862(3) 0.0370(12) Uani 1 1 d . A .
H12 H 0.3292 0.8211 0.4846 0.044 Uiso 1 1 calc R . .
C13 C 0.3973(2) 0.7713(3) 0.5006(3) 0.0368(12) Uani 1 1 d . . .
H13 H 0.3798 0.7341 0.5081 0.044 Uiso 1 1 calc R A .
C14 C 0.4536(2) 0.7715(2) 0.5048(3) 0.0314(11) Uani 1 1 d . A .
C15 C 0.6290(2) 0.7399(2) 0.6919(3) 0.0306(11) Uani 1 1 d . . .
C16 C 0.6789(2) 0.7491(2) 0.7442(3) 0.0312(11) Uani 1 1 d . A .
C17 C 0.6788(2) 0.7449(3) 0.8216(3) 0.0400(13) Uani 1 1 d . . .
H17 H 0.6460 0.7373 0.8396 0.048 Uiso 1 1 calc R A .
C18 C 0.7252(2) 0.7516(3) 0.8722(3) 0.0425(13) Uani 1 1 d . A .
H18 H 0.7247 0.7485 0.9247 0.051 Uiso 1 1 calc R . .
C19 C 0.7731(2) 0.7632(3) 0.8452(3) 0.0422(13) Uani 1 1 d . . .
H19 H 0.8054 0.7685 0.8797 0.051 Uiso 1 1 calc R A .
C20 C 0.7740(2) 0.7670(2) 0.7689(3) 0.0369(12) Uani 1 1 d . A .
H20 H 0.8071 0.7752 0.7519 0.044 Uiso 1 1 calc R . .
C21 C 0.7272(2) 0.7591(2) 0.7155(3) 0.0309(11) Uani 1 1 d . . .
C22 C 0.5648(2) 0.5896(3) 0.5505(3) 0.0403(13) Uani 1 1 d . A .
C23 C 0.5608(2) 0.5242(3) 0.5625(4) 0.0459(15) Uani 1 1 d . . .
C24 C 0.5399(3) 0.5050(3) 0.6254(5) 0.068(2) Uani 1 1 d . A .
H24 H 0.5298 0.5340 0.6597 0.081 Uiso 1 1 calc R . .
C25 C 0.5338(4) 0.4439(4) 0.6380(6) 0.094(3) Uani 1 1 d . . .
H25 H 0.5195 0.4304 0.6809 0.113 Uiso 1 1 calc R A .
C26 C 0.5489(4) 0.4024(3) 0.5872(5) 0.077(2) Uani 1 1 d . A .
H26 H 0.5450 0.3603 0.5964 0.092 Uiso 1 1 calc R . .
C27 C 0.5685(3) 0.4197(3) 0.5260(5) 0.070(2) Uani 1 1 d . . .
H27 H 0.5777 0.3902 0.4917 0.084 Uiso 1 1 calc R A .
C28 C 0.5756(3) 0.4808(3) 0.5124(4) 0.0556(18) Uani 1 1 d . A .
C100 C 0.5867(2) 0.7890(3) 0.3366(3) 0.0413(14) Uani 1 1 d . . .
H100 H 0.5742 0.7680 0.3766 0.050 Uiso 1 1 calc R A .
C101 C 0.5737(2) 0.7671(3) 0.2635(3) 0.0497(16) Uani 1 1 d . A .
H101 H 0.5524 0.7316 0.2535 0.060 Uiso 1 1 calc R . .
C102 C 0.5919(3) 0.7975(4) 0.2060(3) 0.0562(19) Uani 1 1 d . . .
H102 H 0.5826 0.7838 0.1556 0.067 Uiso 1 1 calc R A .
C103 C 0.6237(3) 0.8476(3) 0.2219(3) 0.0529(16) Uani 1 1 d . A .
H103 H 0.6374 0.8687 0.1831 0.063 Uiso 1 1 calc R . .
C104 C 0.6351(2) 0.8668(3) 0.2951(3) 0.0428(14) Uani 1 1 d . . .
H104 H 0.6573 0.9014 0.3061 0.051 Uiso 1 1 calc R A .
C110 C 0.6087(2) 0.9625(2) 0.5873(3) 0.0383(12) Uani 1 1 d . . .
H110 H 0.5823 0.9769 0.5478 0.046 Uiso 1 1 calc R A .
C111 C 0.6119(3) 0.9887(3) 0.6570(3) 0.0468(15) Uani 1 1 d . A .
H111 H 0.5879 1.0201 0.6658 0.056 Uiso 1 1 calc R . .
C112 C 0.6503(3) 0.9685(3) 0.7134(4) 0.0577(18) Uani 1 1 d . . .
H112 H 0.6535 0.9862 0.7621 0.069 Uiso 1 1 calc R A .
C113 C 0.6841(3) 0.9229(3) 0.7001(4) 0.0588(18) Uani 1 1 d . A .
H113 H 0.7109 0.9083 0.7390 0.071 Uiso 1 1 calc R . .
C114 C 0.6784(3) 0.8982(3) 0.6278(3) 0.0453(14) Uani 1 1 d . . .
H114 H 0.7019 0.8667 0.6178 0.054 Uiso 1 1 calc R A .
N600 N 0.5131(2) 1.0543(3) 0.2840(4) 0.0609(17) Uani 0.50 1 d P . 1
C600 C 0.5131(2) 1.0543(3) 0.2840(4) 0.0609(17) Uani 0.50 1 d P . 2
H600 H 0.5230 1.0916 0.3087 0.073 Uiso 0.50 1 calc PR . 2
C601 C 0.5263(3) 1.0011(4) 0.3199(4) 0.066(2) Uani 1 1 d . . .
H601 H 0.5453 1.0017 0.3699 0.079 Uiso 1 1 calc R . 1
C602 C 0.5131(3) 0.9470(3) 0.2859(5) 0.066(2) Uani 1 1 d . . .
H602 H 0.5221 0.9099 0.3118 0.079 Uiso 1 1 calc R . .
O510 O 0.6773(5) 0.7018(5) 0.4000(8) 0.026(2) Uani 0.655(10) 1 d P A 1
C810 C 0.5965(7) 0.5982(7) 0.3115(9) 0.104(6) Uani 0.655(10) 1 d PDU A 1
H81A H 0.5692 0.6244 0.3282 0.157 Uiso 0.655(10) 1 calc PR A 1
H81B H 0.5816 0.5575 0.3008 0.157 Uiso 0.655(10) 1 calc PR A 1
H81C H 0.6072 0.6152 0.2658 0.157 Uiso 0.655(10) 1 calc PR A 1
O810 O 0.6365(4) 0.5952(4) 0.3622(6) 0.092(4) Uani 0.655(10) 1 d PDU A 1
H810 H 0.6555 0.5653 0.3541 0.138 Uiso 0.655(10) 1 calc PR A 1
C500 C 0.6692(9) 0.6367(9) 0.3648(11) 0.059(5) Uani 0.345(10) 1 d PDU A 2
H50A H 0.6841 0.6055 0.4009 0.088 Uiso 0.345(10) 1 calc PR A 2
H50B H 0.6849 0.6327 0.3186 0.088 Uiso 0.345(10) 1 calc PR A 2
H50C H 0.6301 0.6318 0.3530 0.088 Uiso 0.345(10) 1 calc PR A 2
O500 O 0.6801(15) 0.6894(14) 0.393(2) 0.059(5) Uani 0.345(10) 1 d PDU A 2
H500 H 0.6872 0.7203 0.3596 0.070 Uiso 0.345(10) 1 calc PR A 2
O800 O 0.55119(16) 0.81774(19) 0.8238(2) 0.0498(11) Uani 1 1 d . . .
N200 N 0.3085(4) 0.4966(4) 0.6817(6) 0.048(2) Uani 0.50 1 d PDU B 1
C200 C 0.2753(7) 0.5238(8) 0.6284(8) 0.074(4) Uani 0.50 1 d PDU B 1
H200 H 0.2664 0.5053 0.5804 0.089 Uiso 0.50 1 calc PR B 1
C201 C 0.2522(7) 0.5818(12) 0.6429(13) 0.079(6) Uani 0.50 1 d PDU B 1
H201 H 0.2301 0.6031 0.6038 0.094 Uiso 0.50 1 calc PR B 1
C202 C 0.2626(5) 0.6049(7) 0.7122(12) 0.056(4) Uani 0.50 1 d PDU B 1
H202 H 0.2475 0.6427 0.7232 0.067 Uiso 0.50 1 calc PR B 1
C203 C 0.2959(5) 0.5728(7) 0.7689(8) 0.039(3) Uani 0.50 1 d PDU B 1
H203 H 0.3026 0.5875 0.8191 0.046 Uiso 0.50 1 calc PR B 1
C204 C 0.3175(4) 0.5214(4) 0.7504(5) 0.030(2) Uani 0.50 1 d PDU B 1
H204 H 0.3411 0.5008 0.7885 0.036 Uiso 0.50 1 calc PR B 1
O830 O 0.4177(6) 0.5834(5) 0.6604(7) 0.093(4) Uani 0.50 1 d PDU C 1
H830 H 0.4489 0.5897 0.6832 0.139 Uiso 0.50 1 calc PR C 1
C830 C 0.3940(12) 0.6347(12) 0.6432(18) 0.170(12) Uani 0.50 1 d PDU C 1
H83A H 0.3643 0.6396 0.6718 0.254 Uiso 0.50 1 calc PR C 1
H83B H 0.3801 0.6356 0.5892 0.254 Uiso 0.50 1 calc PR C 1
H83C H 0.4198 0.6679 0.6556 0.254 Uiso 0.50 1 calc PR C 1
N210 N 0.3372(9) 0.5614(9) 0.6324(10) 0.148(7) Uani 0.50 1 d PDU D 2
C210 C 0.3644(10) 0.5735(9) 0.7005(13) 0.162(9) Uani 0.50 1 d PDU D 2
H210 H 0.4025 0.5715 0.7099 0.194 Uiso 0.50 1 calc PR D 2
C211 C 0.3339(12) 0.5899(10) 0.7606(13) 0.143(9) Uani 0.50 1 d PDU D 2
H211 H 0.3522 0.5987 0.8098 0.172 Uiso 0.50 1 calc PR D 2
C212 C 0.2808(12) 0.5925(12) 0.7461(11) 0.120(9) Uani 0.50 1 d PDU D 2
H212 H 0.2606 0.5999 0.7855 0.144 Uiso 0.50 1 calc PR D 2
C213 C 0.2549(11) 0.5842(13) 0.6720(12) 0.105(7) Uani 0.50 1 d PDU D 2
H213 H 0.2182 0.5951 0.6580 0.126 Uiso 0.50 1 calc PR D 2
C214 C 0.2818(10) 0.5612(11) 0.6223(10) 0.111(7) Uani 0.50 1 d PDU D 2
H214 H 0.2626 0.5438 0.5778 0.133 Uiso 0.50 1 calc PR D 2
O820 O 0.5000 0.6419(3) 0.7500 0.078(2) Uani 1 2 d S E 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.301(4) . ?
Gd1 O9 2.326(3) . ?
Gd1 O2 2.329(3) 7_666 ?
Gd1 O2 2.343(3) . ?
Gd1 O5 2.349(3) . ?
Gd1 O510 2.381(12) . ?
Gd1 O7 2.427(3) . ?
Gd1 O11 2.550(3) . ?
Gd1 O500 2.56(4) . ?
Gd1 Ga1 3.5247(9) . ?
Gd1 Gd1 3.8558(9) 7_666 ?
Ga1 O6 1.887(4) . ?
Ga1 O8 1.950(4) . ?
Ga1 O10 1.971(4) . ?
Ga1 N2 2.002(4) . ?
Ga1 O11 2.010(3) . ?
Ga1 O7 2.064(3) . ?
Ga2 O3 1.884(4) . ?
Ga2 O5 1.959(3) . ?
Ga2 O4 1.964(3) . ?
Ga2 N1 1.972(4) . ?
Ga2 N110 2.135(4) . ?
Ga2 N100 2.162(4) . ?
O1 C1 1.276(6) 7_666 ?
O2 N1 1.393(5) 7_666 ?
O2 Gd1 2.329(3) 7_666 ?
O3 C7 1.330(6) . ?
O4 C8 1.286(6) . ?
O5 N2 1.400(5) . ?
O6 C14 1.328(6) . ?
O7 C15 1.295(6) . ?
O8 N3 1.381(5) . ?
O9 C21 1.314(6) . ?
O10 C22 1.294(7) . ?
O11 N4 1.380(5) . ?
O12 C28 1.333(9) . ?
N1 C1 1.320(7) . ?
N1 O2 1.393(5) 7_666 ?
N2 C8 1.316(6) . ?
N3 C15 1.305(6) . ?
N4 C22 1.296(8) . ?
N110 C114 1.330(7) . ?
N110 C110 1.330(7) . ?
N100 C100 1.337(7) . ?
N100 C104 1.337(7) . ?
C1 O1 1.276(6) 7_666 ?
C1 C2 1.481(7) . ?
C2 C3 1.402(8) . ?
C2 C7 1.411(7) . ?
C3 C4 1.378(8) . ?
C4 C5 1.373(8) . ?
C5 C6 1.377(8) . ?
C6 C7 1.401(7) . ?
C8 C9 1.481(7) . ?
C9 C10 1.395(7) . ?
C9 C14 1.406(7) . ?
C10 C11 1.378(7) . ?
C11 C12 1.382(8) . ?
C12 C13 1.373(8) . ?
C13 C14 1.409(7) . ?
C15 C16 1.461(7) . ?
C16 C17 1.396(7) . ?
C16 C21 1.413(7) . ?
C17 C18 1.373(8) . ?
C18 C19 1.395(8) . ?
C19 C20 1.379(8) . ?
C20 C21 1.411(7) . ?
C22 C23 1.464(8) . ?
C23 C24 1.387(10) . ?
C23 C28 1.405(9) . ?
C24 C25 1.380(10) . ?
C25 C26 1.388(13) . ?
C26 C27 1.334(12) . ?
C27 C28 1.386(9) . ?
C100 C101 1.393(8) . ?
C101 C102 1.372(10) . ?
C102 C103 1.369(10) . ?
C103 C104 1.369(8) . ?
C110 C111 1.371(8) . ?
C111 C112 1.362(9) . ?
C112 C113 1.364(9) . ?
C113 C114 1.396(8) . ?
N600 N600 1.296(12) 2_655 ?
N600 C601 1.355(10) . ?
N600 C600 29.710(15) 2_554 ?
C601 C602 1.360(10) . ?
C602 C602 1.355(16) 2_655 ?
C810 O810 1.252(16) . ?
C500 O500 1.28(2) . ?
N200 C200 1.314(18) . ?
N200 C204 1.339(13) . ?
C200 C201 1.45(3) . ?
C201 C202 1.33(3) . ?
C202 C203 1.41(2) . ?
C203 C204 1.322(16) . ?
O830 C830 1.295(17) . ?
N210 C210 1.33(2) . ?
N210 C214 1.380(19) . ?
C210 C211 1.47(3) . ?
C211 C212 1.33(3) . ?
C212 C213 1.40(2) . ?
C213 C214 1.31(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O9 98.98(13) . . ?
O1 Gd1 O2 134.76(12) . 7_666 ?
O9 Gd1 O2 81.36(12) . 7_666 ?
O1 Gd1 O2 66.78(12) . . ?
O9 Gd1 O2 80.38(12) . . ?
O2 Gd1 O2 68.76(13) 7_666 . ?
O1 Gd1 O5 151.29(12) . . ?
O9 Gd1 O5 94.98(12) . . ?
O2 Gd1 O5 72.06(12) 7_666 . ?
O2 Gd1 O5 140.80(12) . . ?
O1 Gd1 O510 89.2(3) . . ?
O9 Gd1 O510 151.6(3) . . ?
O2 Gd1 O510 73.8(3) 7_666 . ?
O2 Gd1 O510 78.1(3) . . ?
O5 Gd1 O510 90.3(3) . . ?
O1 Gd1 O7 87.72(12) . . ?
O9 Gd1 O7 70.87(12) . . ?
O2 Gd1 O7 132.91(11) 7_666 . ?
O2 Gd1 O7 137.93(11) . . ?
O5 Gd1 O7 73.33(11) . . ?
O510 Gd1 O7 136.9(3) . . ?
O1 Gd1 O11 80.79(12) . . ?
O9 Gd1 O11 134.45(12) . . ?
O2 Gd1 O11 130.19(11) 7_666 . ?
O2 Gd1 O11 136.75(11) . . ?
O5 Gd1 O11 71.58(11) . . ?
O510 Gd1 O11 73.5(3) . . ?
O7 Gd1 O11 63.59(11) . . ?
O1 Gd1 O500 83.4(8) . . ?
O9 Gd1 O500 152.4(8) . . ?
O2 Gd1 O500 77.8(8) 7_666 . ?
O2 Gd1 O500 75.3(8) . . ?
O5 Gd1 O500 95.6(8) . . ?
O510 Gd1 O500 5.8(10) . . ?
O7 Gd1 O500 136.7(8) . . ?
O11 Gd1 O500 73.2(8) . . ?
O1 Gd1 Ga1 97.08(9) . . ?
O9 Gd1 Ga1 102.37(9) . . ?
O2 Gd1 Ga1 127.31(8) 7_666 . ?
O2 Gd1 Ga1 163.84(8) . . ?
O5 Gd1 Ga1 55.26(8) . . ?
O510 Gd1 Ga1 103.5(3) . . ?
O7 Gd1 Ga1 34.76(8) . . ?
O11 Gd1 Ga1 34.10(8) . . ?
O500 Gd1 Ga1 104.6(8) . . ?
O1 Gd1 Gd1 100.71(9) . 7_666 ?
O9 Gd1 Gd1 78.91(9) . 7_666 ?
O2 Gd1 Gd1 34.49(8) 7_666 7_666 ?
O2 Gd1 Gd1 34.27(8) . 7_666 ?
O5 Gd1 Gd1 106.54(8) . 7_666 ?
O510 Gd1 Gd1 72.9(3) . 7_666 ?
O7 Gd1 Gd1 149.57(8) . 7_666 ?
O11 Gd1 Gd1 146.34(8) . 7_666 ?
O500 Gd1 Gd1 73.6(8) . 7_666 ?
Ga1 Gd1 Gd1 161.746(15) . 7_666 ?
O6 Ga1 O8 93.09(16) . . ?
O6 Ga1 O10 92.70(15) . . ?
O8 Ga1 O10 93.56(16) . . ?
O6 Ga1 N2 89.90(16) . . ?
O8 Ga1 N2 99.77(16) . . ?
O10 Ga1 N2 166.26(16) . . ?
O6 Ga1 O11 107.69(15) . . ?
O8 Ga1 O11 158.77(14) . . ?
O10 Ga1 O11 81.43(15) . . ?
N2 Ga1 O11 84.93(15) . . ?
O6 Ga1 O7 171.75(15) . . ?
O8 Ga1 O7 79.23(14) . . ?
O10 Ga1 O7 90.79(14) . . ?
N2 Ga1 O7 88.46(15) . . ?
O11 Ga1 O7 80.22(14) . . ?
O6 Ga1 Gd1 143.28(12) . . ?
O8 Ga1 Gd1 117.65(10) . . ?
O10 Ga1 Gd1 104.11(11) . . ?
N2 Ga1 Gd1 66.68(12) . . ?
O11 Ga1 Gd1 45.34(10) . . ?
O7 Ga1 Gd1 42.13(9) . . ?
O3 Ga2 O5 175.72(15) . . ?
O3 Ga2 O4 94.72(15) . . ?
O5 Ga2 O4 81.31(14) . . ?
O3 Ga2 N1 94.03(16) . . ?
O5 Ga2 N1 90.01(16) . . ?
O4 Ga2 N1 170.90(16) . . ?
O3 Ga2 N110 89.52(16) . . ?
O5 Ga2 N110 88.81(15) . . ?
O4 Ga2 N110 88.68(16) . . ?
N1 Ga2 N110 93.91(17) . . ?
O3 Ga2 N100 90.96(17) . . ?
O5 Ga2 N100 90.46(16) . . ?
O4 Ga2 N100 87.60(16) . . ?
N1 Ga2 N100 89.74(17) . . ?
N110 Ga2 N100 176.28(17) . . ?
C1 O1 Gd1 120.0(3) 7_666 . ?
N1 O2 Gd1 130.3(3) 7_666 7_666 ?
N1 O2 Gd1 117.9(3) 7_666 . ?
Gd1 O2 Gd1 111.24(13) 7_666 . ?
C7 O3 Ga2 125.4(3) . . ?
C8 O4 Ga2 111.9(3) . . ?
N2 O5 Ga2 111.5(3) . . ?
N2 O5 Gd1 120.8(3) . . ?
Ga2 O5 Gd1 127.38(16) . . ?
C14 O6 Ga1 124.6(3) . . ?
C15 O7 Ga1 112.2(3) . . ?
C15 O7 Gd1 132.2(3) . . ?
Ga1 O7 Gd1 103.11(13) . . ?
N3 O8 Ga1 111.4(3) . . ?
C21 O9 Gd1 138.2(3) . . ?
C22 O10 Ga1 112.6(4) . . ?
N4 O11 Ga1 107.8(3) . . ?
N4 O11 Gd1 115.7(3) . . ?
Ga1 O11 Gd1 100.55(13) . . ?
C1 N1 O2 113.7(4) . 7_666 ?
C1 N1 Ga2 127.6(3) . . ?
O2 N1 Ga2 117.9(3) 7_666 . ?
C8 N2 O5 113.6(4) . . ?
C8 N2 Ga1 129.3(3) . . ?
O5 N2 Ga1 116.9(3) . . ?
C15 N3 O8 119.1(4) . . ?
C22 N4 O11 119.3(4) . . ?
C114 N110 C110 118.5(5) . . ?
C114 N110 Ga2 121.4(4) . . ?
C110 N110 Ga2 120.1(4) . . ?
C100 N100 C104 118.5(5) . . ?
C100 N100 Ga2 122.2(4) . . ?
C104 N100 Ga2 119.2(4) . . ?
O1 C1 N1 121.6(5) 7_666 . ?
O1 C1 C2 118.9(5) 7_666 . ?
N1 C1 C2 119.5(5) . . ?
C3 C2 C7 118.6(5) . . ?
C3 C2 C1 116.1(5) . . ?
C7 C2 C1 125.3(5) . . ?
C4 C3 C2 122.1(5) . . ?
C5 C4 C3 119.0(6) . . ?
C4 C5 C6 120.5(5) . . ?
C5 C6 C7 121.7(5) . . ?
O3 C7 C6 117.1(5) . . ?
O3 C7 C2 124.8(5) . . ?
C6 C7 C2 118.0(5) . . ?
O4 C8 N2 121.5(4) . . ?
O4 C8 C9 120.0(4) . . ?
N2 C8 C9 118.4(5) . . ?
C10 C9 C14 119.8(5) . . ?
C10 C9 C8 116.5(5) . . ?
C14 C9 C8 123.7(5) . . ?
C11 C10 C9 121.7(5) . . ?
C10 C11 C12 119.2(5) . . ?
C13 C12 C11 120.0(5) . . ?
C12 C13 C14 122.3(5) . . ?
O6 C14 C9 125.3(5) . . ?
O6 C14 C13 117.7(5) . . ?
C9 C14 C13 117.0(5) . . ?
O7 C15 N3 116.7(4) . . ?
O7 C15 C16 122.5(4) . . ?
N3 C15 C16 120.7(5) . . ?
C17 C16 C21 120.8(5) . . ?
C17 C16 C15 119.7(5) . . ?
C21 C16 C15 119.4(4) . . ?
C18 C17 C16 121.2(5) . . ?
C17 C18 C19 119.0(5) . . ?
C20 C19 C18 120.5(5) . . ?
C19 C20 C21 121.8(5) . . ?
O9 C21 C20 120.4(5) . . ?
O9 C21 C16 123.0(5) . . ?
C20 C21 C16 116.7(5) . . ?
O10 C22 N4 118.8(5) . . ?
O10 C22 C23 119.2(6) . . ?
N4 C22 C23 122.0(5) . . ?
C24 C23 C28 119.4(6) . . ?
C24 C23 C22 117.6(6) . . ?
C28 C23 C22 123.0(6) . . ?
C25 C24 C23 119.9(8) . . ?
C24 C25 C26 119.1(9) . . ?
C27 C26 C25 122.1(7) . . ?
C26 C27 C28 119.9(8) . . ?
O12 C28 C27 121.5(7) . . ?
O12 C28 C23 118.9(6) . . ?
C27 C28 C23 119.6(8) . . ?
N100 C100 C101 121.3(6) . . ?
C102 C101 C100 119.0(6) . . ?
C103 C102 C101 119.5(6) . . ?
C104 C103 C102 118.6(6) . . ?
N100 C104 C103 123.1(6) . . ?
N110 C110 C111 122.9(5) . . ?
C112 C111 C110 118.5(6) . . ?
C111 C112 C113 120.0(6) . . ?
C112 C113 C114 118.4(6) . . ?
N110 C114 C113 121.7(6) . . ?
N600 N600 C601 120.1(4) 2_655 . ?
N600 N600 C600 29.1(6) 2_655 2_554 ?
C601 N600 C600 115.6(4) . 2_554 ?
N600 C601 C602 121.4(6) . . ?
C602 C602 C601 118.5(4) 2_655 . ?
C500 O500 Gd1 127(3) . . ?
C200 N200 C204 118.9(11) . . ?
N200 C200 C201 120.1(13) . . ?
C202 C201 C200 118.7(16) . . ?
C201 C202 C203 119.5(16) . . ?
C204 C203 C202 118.2(14) . . ?
C203 C204 N200 124.4(11) . . ?
C210 N210 C214 119.0(17) . . ?
N210 C210 C211 118.2(19) . . ?
C212 C211 C210 120(2) . . ?
C211 C212 C213 119(2) . . ?
C214 C213 C212 119(2) . . ?
C213 C214 N210 122.3(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-Ga4Tb2
_database_code_depnum_ccdc_archive 'CCDC 1020819'
_audit_update_record             
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C77 H64 Ga4 N12 O26 Tb2, 3(C5 H5 N), 2(C H4 O), 3(O H2) '
_chemical_formula_sum            'C94 H93 Ga4 N15 O31 Tb2'
_chemical_formula_weight         2525.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2310 1.6140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1720 4.1540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   25.1697(6)
_cell_length_b                   22.1217(6)
_cell_length_c                   17.9895(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3020(10)
_cell_angle_gamma                90.00
_cell_volume                     9884.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.62

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5056
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            152738
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         30.67
_reflns_number_total             15061
_reflns_number_gt                11375
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Hydrogen atoms were not assigned for water molecules. A methanol (O500, C500) 
 and water molecule (O510) attached to Dy1 are disordered, with each having 50%
 occuspancy. Restraints (SIMU/DELU/EADP/DFIX) were applied to to resolve this 
 disorder. A methanol (O810, C810) is hydrogen bonded to O510 and is in the same
 PART group. 

 A pyridine in the lattice is disordered over two positions: 
(N200, C200 to C204) and (N210, C210 to C214). Restraints 
 (SAME/FLAT/SIMU/DELU) were applied to resolve
 this disorder. A methanol (O830, C830) is in the same PART group as pyridine 
 (N200, C200 to C204). A water molecule (O820) is in the same PART group 
 as pyridine (N210, C210 to C214)

 A pyridine  is disordered over two positions on a two-fold rotation 
 axis: (N600, C600, C601,C602). C600 and N600 occupy the same position 
 (50% occupancy each) and were restrained using the restraints EXYZ and EADP. 
 The restraints BIND and FREE were applied on N600 and C600 to satisfy the 
 connectivity list. 

 Reflections 1 1 0, -2 2 1, -2 0 2 and 3 1 0 were truncated by the beamstop and 
 omitted from the refinement. 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0327P)²+49.1919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15061
_refine_ls_number_parameters     750
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.309
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.185580(7) 0.278761(8) 1.032159(11) 0.02029(5) Uani 1 1 d . . .
Ga1 Ga 0.052516(17) 0.288121(19) 1.06658(2) 0.02133(9) Uani 1 1 d . E .
Ga2 Ga 0.131645(17) 0.122418(19) 0.96275(2) 0.02198(9) Uani 1 1 d . . .
O1 O 0.20672(11) 0.37760(13) 1.05507(17) 0.0268(6) Uani 1 1 d . E .
O2 O 0.22628(11) 0.19866(12) 0.98103(16) 0.0242(6) Uani 1 1 d . . .
O3 O 0.13580(12) 0.04534(13) 0.92080(18) 0.0295(6) Uani 1 1 d . . .
O4 O 0.05375(11) 0.11982(13) 0.95987(16) 0.0256(6) Uani 1 1 d . E .
O5 O 0.12253(10) 0.20094(12) 1.00853(16) 0.0212(5) Uani 1 1 d . E .
O6 O -0.01979(11) 0.28131(13) 1.02046(18) 0.0287(6) Uani 1 1 d . . .
O7 O 0.12901(11) 0.28584(12) 1.12831(15) 0.0225(5) Uani 1 1 d . E .
O8 O 0.03724(11) 0.25760(13) 1.16255(16) 0.0261(6) Uani 1 1 d . . .
O9 O 0.23035(11) 0.23704(13) 1.14198(16) 0.0249(6) Uani 1 1 d . E .
O10 O 0.04394(12) 0.37309(13) 1.09385(18) 0.0285(6) Uani 1 1 d . . .
O11 O 0.09344(11) 0.32628(12) 0.99247(16) 0.0242(6) Uani 1 1 d . E .
O12 O 0.0924(3) 0.49972(19) 0.9529(3) 0.0816(17) Uani 1 1 d . . .
H12A H 0.0979 0.5291 0.9274 0.122 Uiso 1 1 calc R . .
O800 O 0.05100(14) 0.81724(17) 0.8240(2) 0.0422(8) Uani 1 1 d . . .
N1 N 0.20868(13) 0.13939(14) 0.96775(19) 0.0224(6) Uani 1 1 d . . .
N2 N 0.06924(13) 0.21044(15) 1.01858(19) 0.0221(6) Uani 1 1 d . . .
N3 N 0.08377(14) 0.24230(16) 1.20971(19) 0.0253(7) Uani 1 1 d . E .
H3A H 0.0825 0.2223 1.2504 0.030 Uiso 1 1 calc R . .
N4 N 0.09066(14) 0.38785(15) 1.0007(2) 0.0269(7) Uani 1 1 d . . .
H4A H 0.1054 0.4116 0.9721 0.032 Uiso 1 1 calc R E .
N100 N 0.11565(14) 0.16238(17) 0.8515(2) 0.0279(7) Uani 1 1 d . E .
N110 N 0.14137(15) 0.08248(15) 1.0721(2) 0.0274(7) Uani 1 1 d . E .
C1 C 0.25414(16) 0.39675(18) 1.0507(2) 0.0239(8) Uani 1 1 d . . .
C2 C 0.26684(17) 0.46115(18) 1.0667(2) 0.0264(8) Uani 1 1 d . E .
C3 C 0.2229(2) 0.4992(2) 1.0707(3) 0.0353(10) Uani 1 1 d . . .
H3 H 0.1884 0.4830 1.0629 0.042 Uiso 1 1 calc R E .
C4 C 0.2294(2) 0.5601(2) 1.0859(3) 0.0443(12) Uani 1 1 d . E .
H4 H 0.1997 0.5845 1.0885 0.053 Uiso 1 1 calc R . .
C5 C 0.2804(2) 0.5842(2) 1.0971(3) 0.0410(12) Uani 1 1 d . . .
H5 H 0.2853 0.6252 1.1072 0.049 Uiso 1 1 calc R E .
C6 C 0.3241(2) 0.5481(2) 1.0934(3) 0.0339(10) Uani 1 1 d . E .
H6 H 0.3583 0.5653 1.1013 0.041 Uiso 1 1 calc R . .
C7 C 0.31893(18) 0.48615(18) 1.0782(2) 0.0268(8) Uani 1 1 d . . .
C8 C 0.03654(16) 0.16712(18) 0.9904(2) 0.0231(7) Uani 1 1 d . E .
C9 C -0.02149(16) 0.17396(19) 0.9925(2) 0.0242(8) Uani 1 1 d . . .
C10 C -0.05338(17) 0.1223(2) 0.9772(2) 0.0270(8) Uani 1 1 d . E .
H10 H -0.0372 0.0858 0.9682 0.032 Uiso 1 1 calc R . .
C11 C -0.10831(18) 0.1242(2) 0.9752(2) 0.0317(9) Uani 1 1 d . . .
H11 H -0.1289 0.0892 0.9661 0.038 Uiso 1 1 calc R E .
C12 C -0.13255(17) 0.1789(2) 0.9869(3) 0.0325(9) Uani 1 1 d . E .
H12 H -0.1696 0.1807 0.9854 0.039 Uiso 1 1 calc R . .
C13 C -0.10210(17) 0.2305(2) 1.0008(2) 0.0299(9) Uani 1 1 d . . .
H13 H -0.1192 0.2670 1.0074 0.036 Uiso 1 1 calc R E .
C14 C -0.04595(16) 0.22969(19) 1.0054(2) 0.0255(8) Uani 1 1 d . E .
C15 C 0.13003(16) 0.25861(18) 1.1917(2) 0.0237(8) Uani 1 1 d . . .
C16 C 0.18028(16) 0.24814(17) 1.2434(2) 0.0233(7) Uani 1 1 d . E .
C17 C 0.18072(19) 0.2504(2) 1.3212(2) 0.0322(9) Uani 1 1 d . . .
H17 H 0.1487 0.2567 1.3395 0.039 Uiso 1 1 calc R E .
C18 C 0.2280(2) 0.2433(2) 1.3710(3) 0.0353(10) Uani 1 1 d . E .
H18 H 0.2280 0.2453 1.4227 0.042 Uiso 1 1 calc R . .
C19 C 0.27534(19) 0.2332(2) 1.3432(3) 0.0347(10) Uani 1 1 d . . .
H19 H 0.3073 0.2280 1.3765 0.042 Uiso 1 1 calc R E .
C20 C 0.27560(18) 0.23090(19) 1.2670(2) 0.0291(9) Uani 1 1 d . E .
H20 H 0.3080 0.2238 1.2498 0.035 Uiso 1 1 calc R . .
C21 C 0.22868(16) 0.23888(17) 1.2144(2) 0.0228(7) Uani 1 1 d . . .
C22 C 0.06547(17) 0.40964(19) 1.0523(3) 0.0279(8) Uani 1 1 d . E .
C23 C 0.0618(2) 0.4753(2) 1.0644(3) 0.0389(11) Uani 1 1 d . . .
C24 C 0.0424(3) 0.4944(3) 1.1272(4) 0.0675(19) Uani 1 1 d . E .
H24 H 0.0334 0.4662 1.1614 0.081 Uiso 1 1 calc R . .
C25 C 0.0360(4) 0.5553(3) 1.1401(6) 0.095(3) Uani 1 1 d . . .
H25 H 0.0231 0.5680 1.1832 0.115 Uiso 1 1 calc R E .
C26 C 0.0485(4) 0.5971(3) 1.0896(5) 0.085(3) Uani 1 1 d . E .
H26 H 0.0444 0.6381 1.0986 0.102 Uiso 1 1 calc R . .
C27 C 0.0662(3) 0.5795(3) 1.0284(4) 0.067(2) Uani 1 1 d . . .
H27 H 0.0737 0.6084 0.9938 0.080 Uiso 1 1 calc R E .
C28 C 0.0743(3) 0.5181(2) 1.0140(3) 0.0517(15) Uani 1 1 d . E .
C100 C 0.08685(19) 0.2121(2) 0.8365(3) 0.0349(10) Uani 1 1 d . . .
H100 H 0.0754 0.2328 0.8760 0.042 Uiso 1 1 calc R E .
C101 C 0.0730(2) 0.2347(3) 0.7643(3) 0.0445(12) Uani 1 1 d . E .
H101 H 0.0526 0.2697 0.7554 0.053 Uiso 1 1 calc R . .
C102 C 0.0902(2) 0.2043(3) 0.7059(3) 0.0478(14) Uani 1 1 d . . .
H102 H 0.0807 0.2178 0.6566 0.057 Uiso 1 1 calc R E .
C103 C 0.1214(2) 0.1538(3) 0.7215(3) 0.0471(13) Uani 1 1 d . E .
H103 H 0.1344 0.1332 0.6830 0.056 Uiso 1 1 calc R . .
C104 C 0.1333(2) 0.1343(2) 0.7942(3) 0.0376(11) Uani 1 1 d . . .
H104 H 0.1546 0.0999 0.8044 0.045 Uiso 1 1 calc R E .
C110 C 0.1092(2) 0.0372(2) 1.0858(3) 0.0344(10) Uani 1 1 d . . .
H110 H 0.0834 0.0231 1.0467 0.041 Uiso 1 1 calc R E .
C111 C 0.1127(2) 0.0108(2) 1.1556(3) 0.0456(13) Uani 1 1 d . E .
H111 H 0.0893 -0.0201 1.1638 0.055 Uiso 1 1 calc R . .
C112 C 0.1513(3) 0.0309(2) 1.2128(3) 0.0582(17) Uani 1 1 d . . .
H112 H 0.1547 0.0132 1.2603 0.070 Uiso 1 1 calc R E .
C113 C 0.1849(3) 0.0773(3) 1.1995(3) 0.0561(16) Uani 1 1 d . E .
H113 H 0.2112 0.0917 1.2377 0.067 Uiso 1 1 calc R . .
C114 C 0.1785(2) 0.1018(2) 1.1283(3) 0.0399(11) Uani 1 1 d . . .
H114 H 0.2012 0.1332 1.1190 0.048 Uiso 1 1 calc R E .
N600 N 0.0135(2) -0.0553(3) 0.7839(4) 0.0669(18) Uani 0.50 1 d P . 1
C600 C 0.0135(2) -0.0553(3) 0.7839(4) 0.0669(18) Uani 0.50 1 d P . 2
H600 H 0.0241 -0.0916 0.8079 0.080 Uiso 0.50 1 calc PR . 2
C601 C 0.0265(3) -0.0015(4) 0.8201(4) 0.071(2) Uani 1 1 d . . .
H601 H 0.0448 -0.0018 0.8693 0.085 Uiso 1 1 calc R . 1
C602 C 0.0133(3) 0.0523(3) 0.7857(5) 0.075(2) Uani 1 1 d . . .
H602 H 0.0224 0.0885 0.8109 0.089 Uiso 1 1 calc R . .
N200 N 0.1949(3) 0.5026(3) 0.8256(4) 0.0316(16) Uani 0.50 1 d PD A 1
C200 C 0.1823(3) 0.5232(3) 0.7554(4) 0.0247(16) Uani 0.50 1 d PD A 1
H200 H 0.1578 0.5015 0.7214 0.030 Uiso 0.50 1 calc PR A 1
C201 C 0.2044(4) 0.5757(5) 0.7306(6) 0.030(2) Uani 0.50 1 d PD A 1
H201 H 0.1964 0.5880 0.6806 0.036 Uiso 0.50 1 calc PR A 1
C202 C 0.2376(5) 0.6081(6) 0.7818(10) 0.043(5) Uani 0.50 1 d PD A 1
H202 H 0.2513 0.6447 0.7679 0.052 Uiso 0.50 1 calc PR A 1
C203 C 0.2514(6) 0.5878(7) 0.8536(10) 0.051(5) Uani 0.50 1 d PD A 1
H203 H 0.2739 0.6102 0.8893 0.061 Uiso 0.50 1 calc PR A 1
C204 C 0.2316(6) 0.5345(6) 0.8715(8) 0.053(4) Uani 0.50 1 d PD A 1
H204 H 0.2443 0.5187 0.9190 0.064 Uiso 0.50 1 calc PR A 1
C830 C 0.1006(8) 0.6303(5) 0.8457(10) 0.106(8) Uani 0.50 1 d PD B 1
H83A H 0.0802 0.6620 0.8643 0.160 Uiso 0.50 1 calc PR B 1
H83B H 0.1084 0.6412 0.7970 0.160 Uiso 0.50 1 calc PR B 1
H83C H 0.1337 0.6243 0.8798 0.160 Uiso 0.50 1 calc PR B 1
O830 O 0.0722(4) 0.5795(3) 0.8402(5) 0.053(2) Uani 0.50 1 d PD B 1
H830 H 0.0417 0.5867 0.8482 0.079 Uiso 0.50 1 calc PR B 1
N210 N 0.1664(8) 0.5583(11) 0.8682(10) 0.157(8) Uani 0.50 1 d PDU C 2
C210 C 0.1421(9) 0.5725(15) 0.7977(12) 0.197(11) Uani 0.50 1 d PDU C 2
H210 H 0.1048 0.5732 0.7862 0.236 Uiso 0.50 1 calc PR C 2
C211 C 0.1742(12) 0.5865(13) 0.7405(11) 0.155(10) Uani 0.50 1 d PDU C 2
H211 H 0.1585 0.5889 0.6901 0.185 Uiso 0.50 1 calc PR C 2
C212 C 0.2268(11) 0.5961(13) 0.7608(14) 0.100(8) Uani 0.50 1 d PDU C 2
H212 H 0.2476 0.6099 0.7260 0.120 Uiso 0.50 1 calc PR C 2
C213 C 0.2493(11) 0.5854(15) 0.8329(14) 0.097(8) Uani 0.50 1 d PDU C 2
H213 H 0.2852 0.5957 0.8493 0.117 Uiso 0.50 1 calc PR C 2
C214 C 0.2204(8) 0.5600(13) 0.8811(10) 0.099(7) Uani 0.50 1 d PDU C 2
H214 H 0.2385 0.5430 0.9252 0.119 Uiso 0.50 1 calc PR C 2
O820 O 0.0000 0.3584(3) 0.2500 0.087(2) Uani 1 2 d S D 2
O510 O 0.1748(6) 0.2969(6) 0.9014(10) 0.0143(19) Uani 0.50 1 d P E 1
C810 C 0.0953(5) 0.4055(4) 0.8142(6) 0.042(2) Uani 0.50 1 d PD F 1
H81A H 0.0694 0.3782 0.8294 0.063 Uiso 0.50 1 calc PR F 1
H81B H 0.1059 0.3912 0.7684 0.063 Uiso 0.50 1 calc PR F 1
H81C H 0.0797 0.4450 0.8062 0.063 Uiso 0.50 1 calc PR F 1
O810 O 0.1387(3) 0.4083(3) 0.8684(4) 0.0309(14) Uani 0.50 1 d P F 1
H810 H 0.1555 0.4394 0.8635 0.046 Uiso 0.50 1 calc PR F 1
C500 C 0.1671(8) 0.3674(8) 0.8647(10) 0.092(5) Uani 0.50 1 d PDU E 2
H50A H 0.1795 0.3988 0.9002 0.138 Uiso 0.50 1 calc PR E 2
H50B H 0.1287 0.3700 0.8510 0.138 Uiso 0.50 1 calc PR E 2
H50C H 0.1836 0.3722 0.8206 0.138 Uiso 0.50 1 calc PR E 2
O500 O 0.1818(8) 0.3079(8) 0.8992(14) 0.037(4) Uani 0.50 1 d PDU E 2
H500 H 0.1906 0.2779 0.8670 0.044 Uiso 0.50 1 calc PR E 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.272(3) . ?
Tb1 O9 2.303(3) . ?
Tb1 O2 2.311(3) . ?
Tb1 O2 2.323(3) 7_557 ?
Tb1 O5 2.333(3) . ?
Tb1 O510 2.358(18) . ?
Tb1 O7 2.417(3) . ?
Tb1 O500 2.46(2) . ?
Tb1 O11 2.541(3) . ?
Tb1 Ga1 3.5091(5) . ?
Tb1 Tb1 3.8323(4) 7_557 ?
Ga1 O6 1.880(3) . ?
Ga1 O8 1.949(3) . ?
Ga1 O10 1.963(3) . ?
Ga1 N2 1.998(3) . ?
Ga1 O11 1.999(3) . ?
Ga1 O7 2.062(3) . ?
Ga2 O3 1.874(3) . ?
Ga2 O5 1.952(3) . ?
Ga2 O4 1.954(3) . ?
Ga2 N1 1.963(3) . ?
Ga2 N110 2.133(4) . ?
Ga2 N100 2.165(4) . ?
O1 C1 1.281(5) . ?
O2 N1 1.392(4) . ?
O2 Tb1 2.323(3) 7_557 ?
O3 C7 1.333(5) 7_557 ?
O4 C8 1.289(5) . ?
O5 N2 1.398(4) . ?
O6 C14 1.324(5) . ?
O7 C15 1.287(5) . ?
O8 N3 1.373(4) . ?
O9 C21 1.311(5) . ?
O10 C22 1.280(5) . ?
O11 N4 1.373(4) . ?
O12 C28 1.321(8) . ?
N1 C1 1.313(5) 7_557 ?
N2 C8 1.310(5) . ?
N3 C15 1.309(5) . ?
N4 C22 1.299(6) . ?
N100 C100 1.321(6) . ?
N100 C104 1.340(6) . ?
N110 C114 1.332(6) . ?
N110 C110 1.336(5) . ?
C1 N1 1.313(5) 7_557 ?
C1 C2 1.478(5) . ?
C2 C3 1.402(6) . ?
C2 C7 1.407(6) . ?
C3 C4 1.378(6) . ?
C4 C5 1.375(7) . ?
C5 C6 1.369(7) . ?
C6 C7 1.400(6) . ?
C7 O3 1.333(5) 7_557 ?
C8 C9 1.475(5) . ?
C9 C10 1.398(6) . ?
C9 C14 1.414(6) . ?
C10 C11 1.378(6) . ?
C11 C12 1.387(7) . ?
C12 C13 1.376(6) . ?
C13 C14 1.402(6) . ?
C15 C16 1.462(6) . ?
C16 C17 1.399(6) . ?
C16 C21 1.415(5) . ?
C17 C18 1.378(7) . ?
C18 C19 1.383(7) . ?
C19 C20 1.372(6) . ?
C20 C21 1.400(6) . ?
C22 C23 1.474(6) . ?
C23 C24 1.369(8) . ?
C23 C28 1.380(8) . ?
C24 C25 1.381(9) . ?
C25 C26 1.368(12) . ?
C26 C27 1.312(11) . ?
C27 C28 1.405(8) . ?
C100 C101 1.382(7) . ?
C101 C102 1.374(8) . ?
C102 C103 1.367(9) . ?
C103 C104 1.365(7) . ?
C110 C111 1.374(7) . ?
C111 C112 1.370(9) . ?
C112 C113 1.376(8) . ?
C113 C114 1.377(7) . ?
N600 C600 1.298(12) 2_556 ?
N600 C601 1.371(10) . ?
C601 C602 1.357(11) . ?
C602 C602 1.348(17) 2_556 ?
N200 C200 1.330(10) . ?
N200 C204 1.338(15) . ?
C200 C201 1.393(13) . ?
C201 C202 1.347(19) . ?
C202 C203 1.358(17) . ?
C203 C204 1.339(16) . ?
C830 O830 1.325(13) . ?
N210 C214 1.343(18) . ?
N210 C210 1.352(18) . ?
C210 C211 1.44(2) . ?
C211 C212 1.33(2) . ?
C212 C213 1.35(2) . ?
C213 C214 1.342(19) . ?
C810 O810 1.342(13) . ?
C500 O500 1.477(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O9 99.33(11) . . ?
O1 Tb1 O2 134.77(10) . . ?
O9 Tb1 O2 81.21(10) . . ?
O1 Tb1 O2 67.18(10) . 7_557 ?
O9 Tb1 O2 80.26(10) . 7_557 ?
O2 Tb1 O2 68.41(11) . 7_557 ?
O1 Tb1 O5 151.10(10) . . ?
O9 Tb1 O5 94.86(10) . . ?
O2 Tb1 O5 72.18(9) . . ?
O2 Tb1 O5 140.58(9) 7_557 . ?
O1 Tb1 O510 90.2(4) . . ?
O9 Tb1 O510 152.3(3) . . ?
O2 Tb1 O510 73.7(3) . . ?
O2 Tb1 O510 79.6(4) 7_557 . ?
O5 Tb1 O510 88.8(4) . . ?
O1 Tb1 O7 87.45(10) . . ?
O9 Tb1 O7 71.05(9) . . ?
O2 Tb1 O7 133.23(9) . . ?
O2 Tb1 O7 137.90(10) 7_557 . ?
O5 Tb1 O7 73.51(9) . . ?
O510 Tb1 O7 135.8(3) . . ?
O1 Tb1 O500 84.0(5) . . ?
O9 Tb1 O500 151.0(5) . . ?
O2 Tb1 O500 76.4(5) . . ?
O2 Tb1 O500 74.5(5) 7_557 . ?
O5 Tb1 O500 95.6(5) . . ?
O510 Tb1 O500 6.8(8) . . ?
O7 Tb1 O500 138.0(5) . . ?
O1 Tb1 O11 80.17(10) . . ?
O9 Tb1 O11 134.79(9) . . ?
O2 Tb1 O11 130.43(10) . . ?
O2 Tb1 O11 136.51(9) 7_557 . ?
O5 Tb1 O11 72.01(9) . . ?
O510 Tb1 O11 72.4(3) . . ?
O7 Tb1 O11 63.75(9) . . ?
O500 Tb1 O11 74.3(5) . . ?
O1 Tb1 Ga1 96.51(7) . . ?
O9 Tb1 Ga1 102.76(7) . . ?
O2 Tb1 Ga1 127.78(7) . . ?
O2 Tb1 Ga1 163.68(7) 7_557 . ?
O5 Tb1 Ga1 55.62(6) . . ?
O510 Tb1 Ga1 102.0(4) . . ?
O7 Tb1 Ga1 34.94(7) . . ?
O500 Tb1 Ga1 105.5(5) . . ?
O11 Tb1 Ga1 34.05(6) . . ?
O1 Tb1 Tb1 100.93(7) . 7_557 ?
O9 Tb1 Tb1 78.78(7) . 7_557 ?
O2 Tb1 Tb1 34.31(7) . 7_557 ?
O2 Tb1 Tb1 34.10(6) 7_557 7_557 ?
O5 Tb1 Tb1 106.48(6) . 7_557 ?
O510 Tb1 Tb1 73.8(3) . 7_557 ?
O7 Tb1 Tb1 149.64(7) . 7_557 ?
O500 Tb1 Tb1 72.3(5) . 7_557 ?
O11 Tb1 Tb1 146.19(6) . 7_557 ?
Ga1 Tb1 Tb1 162.025(11) . 7_557 ?
O6 Ga1 O8 92.73(13) . . ?
O6 Ga1 O10 92.83(13) . . ?
O8 Ga1 O10 93.73(13) . . ?
O6 Ga1 N2 89.82(13) . . ?
O8 Ga1 N2 99.80(13) . . ?
O10 Ga1 N2 166.07(13) . . ?
O6 Ga1 O11 107.82(13) . . ?
O8 Ga1 O11 159.05(12) . . ?
O10 Ga1 O11 81.46(12) . . ?
N2 Ga1 O11 84.71(12) . . ?
O6 Ga1 O7 171.36(12) . . ?
O8 Ga1 O7 79.35(11) . . ?
O10 Ga1 O7 91.13(12) . . ?
N2 Ga1 O7 88.17(12) . . ?
O11 Ga1 O7 80.36(11) . . ?
O6 Ga1 Tb1 143.20(10) . . ?
O8 Ga1 Tb1 117.80(8) . . ?
O10 Ga1 Tb1 104.31(9) . . ?
N2 Ga1 Tb1 66.38(9) . . ?
O11 Ga1 Tb1 45.39(8) . . ?
O7 Ga1 Tb1 42.17(7) . . ?
O3 Ga2 O5 175.97(12) . . ?
O3 Ga2 O4 94.80(12) . . ?
O5 Ga2 O4 81.46(11) . . ?
O3 Ga2 N1 94.21(13) . . ?
O5 Ga2 N1 89.60(12) . . ?
O4 Ga2 N1 170.59(12) . . ?
O3 Ga2 N110 89.36(13) . . ?
O5 Ga2 N110 89.05(12) . . ?
O4 Ga2 N110 88.71(13) . . ?
N1 Ga2 N110 94.11(14) . . ?
O3 Ga2 N100 90.78(14) . . ?
O5 Ga2 N100 90.54(13) . . ?
O4 Ga2 N100 87.22(13) . . ?
N1 Ga2 N100 89.94(14) . . ?
N110 Ga2 N100 175.93(14) . . ?
C1 O1 Tb1 120.0(2) . . ?
N1 O2 Tb1 129.9(2) . . ?
N1 O2 Tb1 117.9(2) . 7_557 ?
Tb1 O2 Tb1 111.59(11) . 7_557 ?
C7 O3 Ga2 125.0(3) 7_557 . ?
C8 O4 Ga2 111.7(2) . . ?
N2 O5 Ga2 111.7(2) . . ?
N2 O5 Tb1 120.3(2) . . ?
Ga2 O5 Tb1 127.64(12) . . ?
C14 O6 Ga1 125.0(3) . . ?
C15 O7 Ga1 111.9(2) . . ?
C15 O7 Tb1 132.4(2) . . ?
Ga1 O7 Tb1 102.88(11) . . ?
N3 O8 Ga1 111.2(2) . . ?
C21 O9 Tb1 138.6(2) . . ?
C22 O10 Ga1 112.6(3) . . ?
N4 O11 Ga1 107.9(2) . . ?
N4 O11 Tb1 116.1(2) . . ?
Ga1 O11 Tb1 100.55(11) . . ?
C1 N1 O2 113.4(3) 7_557 . ?
C1 N1 Ga2 127.6(3) 7_557 . ?
O2 N1 Ga2 118.2(2) . . ?
C8 N2 O5 113.3(3) . . ?
C8 N2 Ga1 129.3(3) . . ?
O5 N2 Ga1 117.3(2) . . ?
C15 N3 O8 118.9(3) . . ?
C22 N4 O11 119.0(3) . . ?
C100 N100 C104 117.9(4) . . ?
C100 N100 Ga2 122.9(3) . . ?
C104 N100 Ga2 119.1(3) . . ?
C114 N110 C110 118.2(4) . . ?
C114 N110 Ga2 121.9(3) . . ?
C110 N110 Ga2 119.9(3) . . ?
O1 C1 N1 121.5(4) . 7_557 ?
O1 C1 C2 118.8(4) . . ?
N1 C1 C2 119.7(4) 7_557 . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 116.2(4) . . ?
C7 C2 C1 125.1(4) . . ?
C4 C3 C2 121.9(5) . . ?
C5 C4 C3 119.1(5) . . ?
C6 C5 C4 120.3(4) . . ?
C5 C6 C7 122.0(5) . . ?
O3 C7 C6 117.2(4) 7_557 . ?
O3 C7 C2 124.8(4) 7_557 . ?
C6 C7 C2 118.0(4) . . ?
O4 C8 N2 121.7(4) . . ?
O4 C8 C9 119.8(4) . . ?
N2 C8 C9 118.5(4) . . ?
C10 C9 C14 119.6(4) . . ?
C10 C9 C8 116.8(4) . . ?
C14 C9 C8 123.6(4) . . ?
C11 C10 C9 121.5(4) . . ?
C10 C11 C12 119.1(4) . . ?
C13 C12 C11 120.4(4) . . ?
C12 C13 C14 121.7(4) . . ?
O6 C14 C13 117.6(4) . . ?
O6 C14 C9 124.8(4) . . ?
C13 C14 C9 117.6(4) . . ?
O7 C15 N3 117.2(4) . . ?
O7 C15 C16 121.9(3) . . ?
N3 C15 C16 120.8(4) . . ?
C17 C16 C21 120.4(4) . . ?
C17 C16 C15 119.8(4) . . ?
C21 C16 C15 119.8(3) . . ?
C18 C17 C16 120.9(4) . . ?
C17 C18 C19 119.1(4) . . ?
C20 C19 C18 120.7(4) . . ?
C19 C20 C21 122.0(4) . . ?
O9 C21 C20 120.6(4) . . ?
O9 C21 C16 122.6(4) . . ?
C20 C21 C16 116.8(4) . . ?
O10 C22 N4 119.0(4) . . ?
O10 C22 C23 119.6(4) . . ?
N4 C22 C23 121.4(4) . . ?
C24 C23 C28 118.7(5) . . ?
C24 C23 C22 117.7(5) . . ?
C28 C23 C22 123.5(5) . . ?
C23 C24 C25 120.5(7) . . ?
C26 C25 C24 120.1(8) . . ?
C27 C26 C25 120.3(6) . . ?
C26 C27 C28 121.3(7) . . ?
O12 C28 C23 118.8(5) . . ?
O12 C28 C27 122.0(6) . . ?
C23 C28 C27 119.2(6) . . ?
N100 C100 C101 122.7(5) . . ?
C102 C101 C100 118.5(5) . . ?
C103 C102 C101 119.0(5) . . ?
C104 C103 C102 119.0(5) . . ?
N100 C104 C103 122.8(5) . . ?
N110 C110 C111 122.4(5) . . ?
C112 C111 C110 118.8(5) . . ?
C111 C112 C113 119.5(5) . . ?
C112 C113 C114 118.3(5) . . ?
N110 C114 C113 122.8(5) . . ?
C600 N600 C601 119.6(4) 2_556 . ?
C602 C601 N600 121.6(6) . . ?
C602 C602 C601 118.8(4) 2_556 . ?
C200 N200 C204 116.1(8) . . ?
N200 C200 C201 123.0(9) . . ?
C202 C201 C200 117.4(10) . . ?
C201 C202 C203 120.6(10) . . ?
C204 C203 C202 118.3(12) . . ?
N200 C204 C203 124.2(12) . . ?
C214 N210 C210 116.5(17) . . ?
N210 C210 C211 120.0(19) . . ?
C212 C211 C210 119.1(17) . . ?
C211 C212 C213 119(2) . . ?
C214 C213 C212 120(2) . . ?
C213 C214 N210 122.8(18) . . ?
C500 O500 Tb1 127.5(16) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-Ga4Dy2
_database_code_depnum_ccdc_archive 'CCDC 1020820'
_audit_update_record             
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H50 Dy Ga4 N20 O20'
_chemical_formula_sum            'C94 H93 Dy2 Ga4 N15 O31'
_chemical_formula_weight         2532.71

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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   25.1638(18)
_cell_length_b                   22.1781(4)
_cell_length_c                   18.0649(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.353(7)
_cell_angle_gamma                90.00
_cell_volume                     9947.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    64196
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      68.40

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5063
_exptl_absorpt_coefficient_mu    9.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            133023
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         68.23
_reflns_number_total             9072
_reflns_number_gt                7721
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Hydrogen atoms were not assigned for water molecules. A methanol (O500, C500) 
 and water molecule (O510) attached to Dy1 are disordered, with each having 50%
 occuspancy. Restraints (SIMU/DELU/EADP/DFIX) were applied to to resolve this 
 disorder. A methanol (O810, C810) is hydrogen bonded to O510 and is in the same
 PART group. 

 A pyridine in the lattice is disordered over two positions: (N200, C200 to C204)
 and (N210, C210 to C214). Restraints (SAME/FLAT/SIMU/DELU) were applied to resolve
 this disorder. A methanol (O830, C830) is in the same PART group as pyridine 
 (N200, C200 to C204). A water molecule (O820) is in the same PART group as pyridine
 (N210, C210 to C214)

 A pyridine  is disordered over two positions on a two-fold rotation 
 axis: (N600, C600, C601,C602). C600 and N600 occupy the same position 
 (50% occupancy each) and were restrained using the restraints EXYZ and EADP. The 
 restraints BIND and FREE were applied on N600 and C600 to satisfy the connectivity
 list. 

 Reflections 1 1 0, 2 0 0, -2 0 2 and 2 0 2 were truncated by the beam stop and 
 omitted from the refinement.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000077(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9072
_refine_ls_number_parameters     746
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.185408(13) 0.278543(13) 0.032093(16) 0.03291(14) Uani 1 1 d . . .
Ga1 Ga 0.05241(3) 0.28817(3) 0.06641(3) 0.03415(18) Uani 1 1 d . . .
Ga2 Ga 0.36846(3) 0.37720(3) 0.03838(3) 0.03475(18) Uani 1 1 d . . .
O1 O 0.20676(16) 0.37663(15) 0.0568(2) 0.0380(8) Uani 1 1 d . F .
O2 O 0.27348(15) 0.30120(15) 0.0195(2) 0.0336(8) Uani 1 1 d . . .
O3 O 0.36419(17) 0.45453(17) 0.0804(2) 0.0440(9) Uani 1 1 d . . .
O4 O 0.05357(16) 0.12029(16) -0.0411(2) 0.0387(9) Uani 1 1 d . . .
O5 O 0.12215(15) 0.20148(15) 0.00773(19) 0.0325(7) Uani 1 1 d . . .
O6 O -0.02038(18) 0.28163(16) 0.0202(2) 0.0417(9) Uani 1 1 d . F .
O7 O 0.12957(17) 0.28537(15) 0.12778(19) 0.0347(8) Uani 1 1 d . F .
O8 O 0.03702(16) 0.25701(18) 0.1622(2) 0.0403(9) Uani 1 1 d . F .
O9 O 0.23090(16) 0.23698(17) 0.14150(18) 0.0355(8) Uani 1 1 d . F .
O10 O 0.04394(17) 0.37349(17) 0.0943(2) 0.0439(9) Uani 1 1 d . F .
O11 O 0.09376(16) 0.32607(15) -0.0071(2) 0.0390(9) Uani 1 1 d . F .
O12 O 0.0931(4) 0.4997(2) -0.0480(3) 0.104(3) Uani 1 1 d . . .
H12A H 0.1162 0.5241 -0.0586 0.157 Uiso 1 1 calc R . .
O800 O 0.0514(2) 0.1831(2) 0.3241(3) 0.0567(11) Uani 1 1 d . . .
N1 N 0.2910(2) 0.36015(17) 0.0333(2) 0.0346(10) Uani 1 1 d . . .
N2 N 0.0695(2) 0.2105(2) 0.0174(2) 0.0351(10) Uani 1 1 d . F .
N3 N 0.0840(2) 0.2422(2) 0.2090(3) 0.0385(10) Uani 1 1 d . . .
H3 H 0.0828 0.2222 0.2508 0.046 Uiso 1 1 calc R F .
N4 N 0.0906(2) 0.3877(2) 0.0006(3) 0.0418(11) Uani 1 1 d . . .
H4A H 0.1053 0.4118 -0.0291 0.050 Uiso 1 1 calc R F .
N100 N 0.3842(2) 0.3369(2) 0.1495(2) 0.0392(10) Uani 1 1 d . . .
N110 N 0.3585(2) 0.41751(19) -0.0708(2) 0.0400(11) Uani 1 1 d . . .
C1 C 0.2542(2) 0.3962(2) 0.0524(3) 0.0364(12) Uani 1 1 d . F .
C2 C 0.2668(3) 0.4607(2) 0.0688(3) 0.0391(13) Uani 1 1 d . . .
C3 C 0.2226(3) 0.4982(3) 0.0731(3) 0.0472(14) Uani 1 1 d . F .
H3A H 0.1874 0.4814 0.0657 0.057 Uiso 1 1 calc R . .
C4 C 0.2291(3) 0.5595(3) 0.0878(4) 0.0531(16) Uani 1 1 d . . .
H4 H 0.1987 0.5844 0.0901 0.064 Uiso 1 1 calc R F .
C5 C 0.2800(3) 0.5834(3) 0.0988(4) 0.0537(17) Uani 1 1 d . F .
H5 H 0.2850 0.6252 0.1091 0.064 Uiso 1 1 calc R . .
C6 C 0.3240(3) 0.5476(2) 0.0952(3) 0.0465(14) Uani 1 1 d . . .
H6 H 0.3590 0.5650 0.1034 0.056 Uiso 1 1 calc R F .
C7 C 0.3185(3) 0.4852(2) 0.0794(3) 0.0411(13) Uani 1 1 d . F .
C8 C 0.0359(2) 0.1672(2) -0.0100(3) 0.0354(11) Uani 1 1 d . . .
C9 C -0.0217(2) 0.1739(2) -0.0082(3) 0.0358(11) Uani 1 1 d . F .
C10 C -0.0538(2) 0.1224(3) -0.0227(3) 0.0389(12) Uani 1 1 d . . .
H10 H -0.0373 0.0852 -0.0317 0.047 Uiso 1 1 calc R F .
C11 C -0.1088(3) 0.1241(3) -0.0241(3) 0.0453(14) Uani 1 1 d . F .
H11 H -0.1298 0.0885 -0.0332 0.054 Uiso 1 1 calc R . .
C12 C -0.1332(3) 0.1791(3) -0.0119(3) 0.0454(14) Uani 1 1 d . . .
H12 H -0.1710 0.1810 -0.0130 0.055 Uiso 1 1 calc R F .
C13 C -0.1026(2) 0.2301(3) 0.0015(3) 0.0415(13) Uani 1 1 d . F .
H13 H -0.1200 0.2672 0.0085 0.050 Uiso 1 1 calc R . .
C14 C -0.0463(3) 0.2296(2) 0.0053(3) 0.0398(13) Uani 1 1 d . . .
C15 C 0.1300(3) 0.2578(2) 0.1913(3) 0.0404(13) Uani 1 1 d . F .
C16 C 0.1805(2) 0.2481(2) 0.2429(3) 0.0331(11) Uani 1 1 d . . .
C17 C 0.1811(3) 0.2498(3) 0.3205(3) 0.0427(13) Uani 1 1 d . F .
H17 H 0.1483 0.2556 0.3392 0.051 Uiso 1 1 calc R . .
C18 C 0.2287(3) 0.2431(3) 0.3705(3) 0.0479(15) Uani 1 1 d . . .
H18 H 0.2290 0.2457 0.4231 0.058 Uiso 1 1 calc R F .
C19 C 0.2762(3) 0.2326(3) 0.3419(3) 0.0488(15) Uani 1 1 d . F .
H19 H 0.3089 0.2268 0.3755 0.059 Uiso 1 1 calc R . .
C20 C 0.2762(3) 0.2305(3) 0.2668(3) 0.0431(13) Uani 1 1 d . . .
H20 H 0.3092 0.2228 0.2493 0.052 Uiso 1 1 calc R F .
C21 C 0.2291(2) 0.2392(2) 0.2137(3) 0.0367(12) Uani 1 1 d . F .
C22 C 0.0658(3) 0.4098(2) 0.0521(3) 0.0417(13) Uani 1 1 d . F .
C23 C 0.0621(3) 0.4756(3) 0.0642(4) 0.0521(16) Uani 1 1 d . . .
C24 C 0.0438(5) 0.4957(4) 0.1274(6) 0.089(3) Uani 1 1 d . F .
H24 H 0.0352 0.4672 0.1629 0.107 Uiso 1 1 calc R . .
C25 C 0.0375(6) 0.5557(5) 0.1403(8) 0.123(5) Uani 1 1 d . . .
H25 H 0.0247 0.5683 0.1845 0.148 Uiso 1 1 calc R F .
C26 C 0.0495(5) 0.5976(4) 0.0905(7) 0.105(4) Uani 1 1 d . F .
H26 H 0.0447 0.6393 0.0995 0.126 Uiso 1 1 calc R . .
C27 C 0.0679(5) 0.5796(3) 0.0292(6) 0.090(3) Uani 1 1 d . . .
H27 H 0.0765 0.6091 -0.0050 0.108 Uiso 1 1 calc R F .
C28 C 0.0752(4) 0.5181(3) 0.0134(5) 0.071(2) Uani 1 1 d . F .
C100 C 0.4128(3) 0.2871(3) 0.1641(3) 0.0473(15) Uani 1 1 d . F .
H100 H 0.4239 0.2657 0.1237 0.057 Uiso 1 1 calc R . .
C101 C 0.4271(3) 0.2651(4) 0.2362(4) 0.0555(17) Uani 1 1 d . . .
H101 H 0.4482 0.2295 0.2451 0.067 Uiso 1 1 calc R F .
C102 C 0.4104(3) 0.2953(4) 0.2946(3) 0.065(2) Uani 1 1 d . F .
H102 H 0.4204 0.2815 0.3447 0.079 Uiso 1 1 calc R . .
C103 C 0.3789(3) 0.3460(3) 0.2790(4) 0.0618(19) Uani 1 1 d . . .
H103 H 0.3655 0.3670 0.3180 0.074 Uiso 1 1 calc R F .
C104 C 0.3673(3) 0.3654(3) 0.2069(3) 0.0526(16) Uani 1 1 d . F .
H104 H 0.3462 0.4008 0.1966 0.063 Uiso 1 1 calc R . .
C110 C 0.3905(3) 0.4623(2) -0.0846(3) 0.0461(14) Uani 1 1 d . F .
H110 H 0.4171 0.4764 -0.0449 0.055 Uiso 1 1 calc R . .
C111 C 0.3870(4) 0.4892(3) -0.1541(4) 0.063(2) Uani 1 1 d . . .
H111 H 0.4110 0.5206 -0.1624 0.076 Uiso 1 1 calc R F .
C112 C 0.3475(4) 0.4693(3) -0.2116(4) 0.074(3) Uani 1 1 d . F .
H112 H 0.3433 0.4875 -0.2597 0.089 Uiso 1 1 calc R . .
C113 C 0.3149(4) 0.4231(3) -0.1976(4) 0.073(2) Uani 1 1 d . . .
H113 H 0.2884 0.4080 -0.2367 0.088 Uiso 1 1 calc R F .
C114 C 0.3204(3) 0.3979(3) -0.1261(3) 0.0526(16) Uani 1 1 d . F .
H114 H 0.2967 0.3665 -0.1165 0.063 Uiso 1 1 calc R . .
N200 N 0.1928(5) 0.4964(4) 0.3267(5) 0.046(2) Uani 0.50 1 d PD A 1
C200 C 0.2292(7) 0.4647(6) 0.3743(9) 0.058(4) Uani 0.50 1 d PD A 1
H200 H 0.2412 0.4809 0.4228 0.070 Uiso 0.50 1 calc PR A 1
C201 C 0.2500(8) 0.4101(7) 0.3565(10) 0.054(4) Uani 0.50 1 d PD A 1
H201 H 0.2721 0.3864 0.3931 0.064 Uiso 0.50 1 calc PR A 1
C202 C 0.2375(8) 0.3920(8) 0.2843(9) 0.058(6) Uani 0.50 1 d PD A 1
H202 H 0.2528 0.3558 0.2692 0.069 Uiso 0.50 1 calc PR A 1
C203 C 0.2039(6) 0.4242(6) 0.2331(7) 0.044(3) Uani 0.50 1 d PD A 1
H203 H 0.1962 0.4114 0.1823 0.053 Uiso 0.50 1 calc PR A 1
C204 C 0.1813(4) 0.4753(4) 0.2558(5) 0.033(2) Uani 0.50 1 d PD A 1
H204 H 0.1565 0.4971 0.2204 0.040 Uiso 0.50 1 calc PR A 1
O830 O 0.0671(6) 0.4191(5) 0.3420(7) 0.090(4) Uani 0.50 1 d P B 1
H830 H 0.0352 0.4150 0.3493 0.135 Uiso 0.50 1 calc PR B 1
C830 C 0.0875(13) 0.3680(7) 0.3355(13) 0.139(13) Uani 0.50 1 d P B 1
H83A H 0.1264 0.3699 0.3531 0.208 Uiso 0.50 1 calc PR B 1
H83B H 0.0808 0.3557 0.2827 0.208 Uiso 0.50 1 calc PR B 1
H83C H 0.0712 0.3386 0.3656 0.208 Uiso 0.50 1 calc PR B 1
N210 N 0.1701(9) 0.4444(10) 0.3675(9) 0.144(8) Uani 0.50 1 d PDU C 2
C210 C 0.2239(10) 0.4346(11) 0.3827(10) 0.111(8) Uani 0.50 1 d PDU C 2
H210 H 0.2419 0.4432 0.4319 0.134 Uiso 0.50 1 calc PR C 2
C211 C 0.2538(10) 0.4130(14) 0.3314(13) 0.100(8) Uani 0.50 1 d PDU C 2
H211 H 0.2915 0.4069 0.3446 0.119 Uiso 0.50 1 calc PR C 2
C212 C 0.2281(11) 0.4007(15) 0.2620(15) 0.095(8) Uani 0.50 1 d PDU C 2
H212 H 0.2476 0.3829 0.2268 0.114 Uiso 0.50 1 calc PR C 2
C213 C 0.1756(13) 0.4129(13) 0.2409(11) 0.140(10) Uani 0.50 1 d PDU C 2
H213 H 0.1588 0.4093 0.1900 0.167 Uiso 0.50 1 calc PR C 2
C214 C 0.1471(10) 0.4309(15) 0.2962(12) 0.178(11) Uani 0.50 1 d PDU C 2
H214 H 0.1091 0.4340 0.2836 0.214 Uiso 0.50 1 calc PR C 2
O820 O 0.0000 0.3571(6) 0.2500 0.145(5) Uani 1 2 d S D 2
N600 N 0.0136(4) 0.0556(4) 0.2841(5) 0.090(3) Uani 0.50 1 d P . 1
C600 C 0.0136(4) 0.0556(4) 0.2841(5) 0.090(3) Uani 0.50 1 d P . 2
H600 H 0.0246 0.0925 0.3086 0.108 Uiso 0.50 1 calc PR . 2
C601 C 0.0260(4) 0.0007(5) 0.3202(5) 0.092(3) Uani 1 1 d . . .
H601 H 0.0440 0.0004 0.3707 0.111 Uiso 1 1 calc R . 1
C602 C 0.0131(4) -0.0518(4) 0.2850(6) 0.088(3) Uani 1 1 d . . .
H602 H 0.0228 -0.0889 0.3100 0.106 Uiso 1 1 calc R . .
C810 C 0.0934(5) 0.4052(5) -0.1866(7) 0.052(3) Uani 0.50 1 d PD E 1
H81A H 0.0676 0.3759 -0.1726 0.078 Uiso 0.50 1 calc PR E 1
H81B H 0.1048 0.3926 -0.2336 0.078 Uiso 0.50 1 calc PR E 1
H81C H 0.0763 0.4450 -0.1934 0.078 Uiso 0.50 1 calc PR E 1
O810 O 0.1381(3) 0.4083(3) -0.1301(4) 0.0422(19) Uani 0.50 1 d PD E 1
H810 H 0.1589 0.4356 -0.1403 0.063 Uiso 0.50 1 calc PR E 1
O510 O 0.1770(6) 0.3005(6) -0.0974(7) 0.022(2) Uani 0.50 1 d P F 1
C500 C 0.1695(8) 0.3651(7) -0.1335(10) 0.078(4) Uani 0.50 1 d PDU F 2
H50A H 0.1305 0.3724 -0.1435 0.116 Uiso 0.50 1 calc PR F 2
H50B H 0.1841 0.3684 -0.1805 0.116 Uiso 0.50 1 calc PR F 2
H50C H 0.1867 0.3951 -0.0976 0.116 Uiso 0.50 1 calc PR F 2
O500 O 0.1800(12) 0.3046(10) -0.1022(14) 0.078(4) Uani 0.50 1 d PDU F 2
H500 H 0.1506 0.2875 -0.0992 0.116 Uiso 0.50 1 calc PR F 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.268(3) . ?
Dy1 O9 2.309(3) . ?
Dy1 O2 2.319(4) . ?
Dy1 O2 2.320(3) 7 ?
Dy1 O5 2.328(3) . ?
Dy1 O510 2.365(11) . ?
Dy1 O7 2.403(4) . ?
Dy1 O500 2.48(2) . ?
Dy1 O11 2.530(4) . ?
Dy1 Dy1 3.8393(7) 7 ?
Ga1 O6 1.891(4) . ?
Ga1 O8 1.959(4) . ?
Ga1 O10 1.978(4) . ?
Ga1 O11 2.001(4) . ?
Ga1 N2 2.015(5) . ?
Ga1 O7 2.074(4) . ?
Ga2 O3 1.886(4) . ?
Ga2 O4 1.956(4) 7 ?
Ga2 O5 1.964(4) 7 ?
Ga2 N1 1.973(5) . ?
Ga2 N110 2.143(4) . ?
Ga2 N100 2.173(4) . ?
O1 C1 1.285(7) . ?
O2 N1 1.389(5) . ?
O2 Dy1 2.320(3) 7 ?
O3 C7 1.335(7) . ?
O4 C8 1.295(7) . ?
O4 Ga2 1.956(4) 7 ?
O5 N2 1.379(6) . ?
O5 Ga2 1.964(4) 7 ?
O6 C14 1.332(7) . ?
O7 C15 1.299(7) . ?
O8 N3 1.376(6) . ?
O9 C21 1.314(6) . ?
O10 C22 1.291(7) . ?
O11 N4 1.378(6) . ?
O12 C28 1.328(11) . ?
O12 H12A 0.8400 . ?
N1 C1 1.311(7) . ?
N2 C8 1.320(7) . ?
N3 C15 1.297(8) . ?
N3 H3 0.8800 . ?
N4 C22 1.300(8) . ?
N4 H4A 0.8800 . ?
N100 C100 1.322(8) . ?
N100 C104 1.341(8) . ?
N110 C110 1.327(8) . ?
N110 C114 1.341(8) . ?
C1 C2 1.487(7) . ?
C2 C7 1.392(9) . ?
C2 C3 1.402(9) . ?
C3 C4 1.388(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(8) . ?
C6 H6 0.9500 . ?
C8 C9 1.464(8) . ?
C9 C10 1.399(8) . ?
C9 C14 1.418(8) . ?
C10 C11 1.382(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(9) . ?
C13 H13 0.9500 . ?
C15 C16 1.465(8) . ?
C16 C17 1.400(7) . ?
C16 C21 1.423(8) . ?
C17 C18 1.386(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.359(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.411(8) . ?
C20 H20 0.9500 . ?
C22 C23 1.479(8) . ?
C23 C24 1.374(11) . ?
C23 C28 1.393(11) . ?
C24 C25 1.364(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.330(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(11) . ?
C27 H27 0.9500 . ?
C100 C101 1.382(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.372(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.379(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.358(9) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C110 C111 1.380(9) . ?
C110 H110 0.9500 . ?
C111 C112 1.387(11) . ?
C111 H111 0.9500 . ?
C112 C113 1.361(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.392(9) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
N200 C200 1.347(14) . ?
N200 C204 1.349(11) . ?
C200 C201 1.378(15) . ?
C200 H200 0.9500 . ?
C201 C202 1.352(15) . ?
C201 H201 0.9500 . ?
C202 C203 1.351(16) . ?
C202 H202 0.9500 . ?
C203 C204 1.363(15) . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
O830 C830 1.257(19) . ?
O830 H830 0.8400 . ?
C830 H83A 0.9800 . ?
C830 H83B 0.9800 . ?
C830 H83C 0.9800 . ?
N210 C210 1.352(16) . ?
N210 C214 1.357(16) . ?
C210 C211 1.372(17) . ?
C210 H210 0.9500 . ?
C211 C212 1.343(17) . ?
C211 H211 0.9500 . ?
C212 C213 1.340(17) . ?
C212 H212 0.9500 . ?
C213 C214 1.381(18) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
N600 C600 1.307(16) 2 ?
N600 C601 1.393(13) . ?
C601 C602 1.341(14) . ?
C601 H601 0.9500 . ?
C602 C602 1.33(2) 2 ?
C602 H602 0.9500 . ?
C810 O810 1.393(13) . ?
C810 H81A 0.9800 . ?
C810 H81B 0.9800 . ?
C810 H81C 0.9800 . ?
O810 H810 0.8400 . ?
C500 O500 1.465(17) . ?
C500 H50A 0.9800 . ?
C500 H50B 0.9800 . ?
C500 H50C 0.9800 . ?
O500 H500 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O9 98.37(13) . . ?
O1 Dy1 O2 67.16(13) . . ?
O9 Dy1 O2 79.71(13) . . ?
O1 Dy1 O2 134.72(13) . 7 ?
O9 Dy1 O2 81.28(13) . 7 ?
O2 Dy1 O2 68.30(13) . 7 ?
O1 Dy1 O5 150.96(14) . . ?
O9 Dy1 O5 95.59(13) . . ?
O2 Dy1 O5 140.84(12) . . ?
O2 Dy1 O5 72.56(13) 7 . ?
O1 Dy1 O510 88.7(4) . . ?
O9 Dy1 O510 151.8(3) . . ?
O2 Dy1 O510 78.0(4) . . ?
O2 Dy1 O510 74.6(3) 7 . ?
O5 Dy1 O510 90.9(4) . . ?
O1 Dy1 O7 86.87(13) . . ?
O9 Dy1 O7 71.09(13) . . ?
O2 Dy1 O7 137.43(12) . . ?
O2 Dy1 O7 133.50(12) 7 . ?
O5 Dy1 O7 73.77(12) . . ?
O510 Dy1 O7 136.9(4) . . ?
O1 Dy1 O500 86.7(6) . . ?
O9 Dy1 O500 150.8(7) . . ?
O2 Dy1 O500 75.8(7) . . ?
O2 Dy1 O500 75.0(5) 7 . ?
O5 Dy1 O500 93.4(7) . . ?
O510 Dy1 O500 2.5(11) . . ?
O7 Dy1 O500 138.1(7) . . ?
O1 Dy1 O11 80.30(13) . . ?
O9 Dy1 O11 135.12(13) . . ?
O2 Dy1 O11 136.43(12) . . ?
O2 Dy1 O11 130.61(12) 7 . ?
O5 Dy1 O11 71.87(12) . . ?
O510 Dy1 O11 72.9(3) . . ?
O7 Dy1 O11 64.03(12) . . ?
O500 Dy1 O11 74.1(7) . . ?
O1 Dy1 Dy1 100.99(10) . 7 ?
O9 Dy1 Dy1 78.49(10) . 7 ?
O2 Dy1 Dy1 34.15(8) . 7 ?
O2 Dy1 Dy1 34.14(9) 7 7 ?
O5 Dy1 Dy1 106.69(9) . 7 ?
O510 Dy1 Dy1 73.3(3) . 7 ?
O7 Dy1 Dy1 149.40(9) . 7 ?
O500 Dy1 Dy1 72.3(6) . 7 ?
O11 Dy1 Dy1 146.19(9) . 7 ?
O6 Ga1 O8 92.66(17) . . ?
O6 Ga1 O10 92.81(17) . . ?
O8 Ga1 O10 93.90(17) . . ?
O6 Ga1 O11 108.07(17) . . ?
O8 Ga1 O11 158.95(16) . . ?
O10 Ga1 O11 81.73(16) . . ?
O6 Ga1 N2 90.06(18) . . ?
O8 Ga1 N2 99.97(17) . . ?
O10 Ga1 N2 165.70(18) . . ?
O11 Ga1 N2 84.06(16) . . ?
O6 Ga1 O7 171.48(15) . . ?
O8 Ga1 O7 79.62(15) . . ?
O10 Ga1 O7 91.32(15) . . ?
O11 Ga1 O7 79.91(15) . . ?
N2 Ga1 O7 87.76(17) . . ?
O3 Ga2 O4 94.96(17) . 7 ?
O3 Ga2 O5 175.80(17) . 7 ?
O4 Ga2 O5 81.18(15) 7 7 ?
O3 Ga2 N1 94.17(17) . . ?
O4 Ga2 N1 170.50(15) 7 . ?
O5 Ga2 N1 89.77(15) 7 . ?
O3 Ga2 N110 89.15(17) . . ?
O4 Ga2 N110 88.72(18) 7 . ?
O5 Ga2 N110 89.11(15) 7 . ?
N1 Ga2 N110 94.03(19) . . ?
O3 Ga2 N100 90.91(17) . . ?
O4 Ga2 N100 87.53(17) 7 . ?
O5 Ga2 N100 90.58(16) 7 . ?
N1 Ga2 N100 89.70(18) . . ?
N110 Ga2 N100 176.2(2) . . ?
C1 O1 Dy1 120.3(3) . . ?
N1 O2 Dy1 117.8(3) . . ?
N1 O2 Dy1 129.8(3) . 7 ?
Dy1 O2 Dy1 111.71(13) . 7 ?
C7 O3 Ga2 124.3(3) . . ?
C8 O4 Ga2 112.3(3) . 7 ?
N2 O5 Ga2 111.5(3) . 7 ?
N2 O5 Dy1 120.7(3) . . ?
Ga2 O5 Dy1 127.34(18) 7 . ?
C14 O6 Ga1 124.2(4) . . ?
C15 O7 Ga1 111.0(4) . . ?
C15 O7 Dy1 133.2(4) . . ?
Ga1 O7 Dy1 102.91(14) . . ?
N3 O8 Ga1 110.7(3) . . ?
C21 O9 Dy1 137.9(4) . . ?
C22 O10 Ga1 111.9(4) . . ?
N4 O11 Ga1 107.8(3) . . ?
N4 O11 Dy1 116.7(3) . . ?
Ga1 O11 Dy1 100.83(13) . . ?
C28 O12 H12A 109.5 . . ?
C1 N1 O2 113.8(5) . . ?
C1 N1 Ga2 127.3(4) . . ?
O2 N1 Ga2 118.1(3) . . ?
C8 N2 O5 114.6(4) . . ?
C8 N2 Ga1 128.1(4) . . ?
O5 N2 Ga1 117.2(3) . . ?
C15 N3 O8 119.8(4) . . ?
C15 N3 H3 120.1 . . ?
O8 N3 H3 120.1 . . ?
C22 N4 O11 119.3(5) . . ?
C22 N4 H4A 120.4 . . ?
O11 N4 H4A 120.4 . . ?
C100 N100 C104 118.0(5) . . ?
C100 N100 Ga2 122.7(4) . . ?
C104 N100 Ga2 119.2(4) . . ?
C110 N110 C114 119.0(5) . . ?
C110 N110 Ga2 120.1(4) . . ?
C114 N110 Ga2 120.9(4) . . ?
O1 C1 N1 120.9(5) . . ?
O1 C1 C2 118.9(5) . . ?
N1 C1 C2 120.2(5) . . ?
C7 C2 C3 119.5(5) . . ?
C7 C2 C1 124.6(5) . . ?
C3 C2 C1 115.9(6) . . ?
C4 C3 C2 121.4(7) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.4(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
O3 C7 C2 125.9(5) . . ?
O3 C7 C6 116.0(6) . . ?
C2 C7 C6 118.0(6) . . ?
O4 C8 N2 120.3(5) . . ?
O4 C8 C9 120.1(5) . . ?
N2 C8 C9 119.6(5) . . ?
C10 C9 C14 119.2(5) . . ?
C10 C9 C8 117.2(5) . . ?
C14 C9 C8 123.6(5) . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 122.3(6) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
O6 C14 C13 117.3(5) . . ?
O6 C14 C9 125.2(6) . . ?
C13 C14 C9 117.5(5) . . ?
N3 C15 O7 117.6(5) . . ?
N3 C15 C16 121.4(5) . . ?
O7 C15 C16 120.9(5) . . ?
C17 C16 C21 120.4(5) . . ?
C17 C16 C15 120.0(5) . . ?
C21 C16 C15 119.5(4) . . ?
C18 C17 C16 121.1(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 122.5(6) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
O9 C21 C20 120.6(6) . . ?
O9 C21 C16 123.0(5) . . ?
C20 C21 C16 116.4(5) . . ?
O10 C22 N4 119.2(5) . . ?
O10 C22 C23 119.1(6) . . ?
N4 C22 C23 121.7(6) . . ?
C24 C23 C28 118.3(7) . . ?
C24 C23 C22 118.7(7) . . ?
C28 C23 C22 123.0(7) . . ?
C25 C24 C23 121.6(10) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 120.6(11) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.3(8) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 122.3(9) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
O12 C28 C23 119.3(6) . . ?
O12 C28 C27 122.7(8) . . ?
C23 C28 C27 118.0(9) . . ?
N100 C100 C101 122.2(6) . . ?
N100 C100 H100 118.9 . . ?
C101 C100 H100 118.9 . . ?
C102 C101 C100 119.2(7) . . ?
C102 C101 H101 120.4 . . ?
C100 C101 H101 120.4 . . ?
C101 C102 C103 118.6(6) . . ?
C101 C102 H102 120.7 . . ?
C103 C102 H102 120.7 . . ?
C104 C103 C102 118.8(7) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
N100 C104 C103 123.1(7) . . ?
N100 C104 H104 118.4 . . ?
C103 C104 H104 118.4 . . ?
N110 C110 C111 122.8(6) . . ?
N110 C110 H110 118.6 . . ?
C111 C110 H110 118.6 . . ?
C110 C111 C112 118.5(6) . . ?
C110 C111 H111 120.8 . . ?
C112 C111 H111 120.8 . . ?
C113 C112 C111 118.7(6) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C112 C113 C114 120.2(7) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
N110 C114 C113 120.8(6) . . ?
N110 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C200 N200 C204 116.4(10) . . ?
N200 C200 C201 123.6(12) . . ?
N200 C200 H200 118.2 . . ?
C201 C200 H200 118.2 . . ?
C202 C201 C200 116.7(12) . . ?
C202 C201 H201 121.7 . . ?
C200 C201 H201 121.7 . . ?
C203 C202 C201 121.7(13) . . ?
C203 C202 H202 119.1 . . ?
C201 C202 H202 119.1 . . ?
C202 C203 C204 118.6(11) . . ?
C202 C203 H203 120.7 . . ?
C204 C203 H203 120.7 . . ?
N200 C204 C203 122.6(10) . . ?
N200 C204 H204 118.7 . . ?
C203 C204 H204 118.7 . . ?
C210 N210 C214 114.6(16) . . ?
N210 C210 C211 124.0(16) . . ?
N210 C210 H210 118.0 . . ?
C211 C210 H210 118.0 . . ?
C212 C211 C210 117.8(18) . . ?
C212 C211 H211 121.1 . . ?
C210 C211 H211 121.1 . . ?
C213 C212 C211 122(2) . . ?
C213 C212 H212 119.1 . . ?
C211 C212 H212 119.1 . . ?
C212 C213 C214 117.1(17) . . ?
C212 C213 H213 121.4 . . ?
C214 C213 H213 121.4 . . ?
N210 C214 C213 124.0(17) . . ?
N210 C214 H214 118.0 . . ?
C213 C214 H214 118.0 . . ?
C600 N600 C601 119.0(5) 2 . ?
C602 C601 N600 121.2(8) . . ?
C602 C601 H601 119.4 . . ?
N600 C601 H601 119.4 . . ?
C602 C602 C601 119.8(6) 2 . ?
C602 C602 H602 120.1 2 . ?
C601 C602 H602 120.1 . . ?
O500 C500 H50A 109.5 . . ?
O500 C500 H50B 109.5 . . ?
H50A C500 H50B 109.5 . . ?
O500 C500 H50C 109.5 . . ?
H50A C500 H50C 109.5 . . ?
H50B C500 H50C 109.5 . . ?
C500 O500 Dy1 124.8(16) . . ?
C500 O500 H500 109.5 . . ?
Dy1 O500 H500 75.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.140
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-Ga4Er2
_database_code_depnum_ccdc_archive 'CCDC 1020821'
_audit_update_record             
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H91 Er2 Ga4 N15 O31'
_chemical_formula_weight         2528.21

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'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   25.1476(5)
_cell_length_b                   22.1380(4)
_cell_length_c                   18.0285(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.177(7)
_cell_angle_gamma                90.00
_cell_volume                     9908.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    56974
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      68.30

_exptl_crystal_description       needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5048
_exptl_absorpt_coefficient_mu    4.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
; 
?
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            139170
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         68.24
_reflns_number_total             9069
_reflns_number_gt                7232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Hydrogen atoms were not assigned for water molecules. A methanol (O500, C500) 
 and water molecule (O510) attached to Dy1 are disordered, with each having 50%
 occuspancy. Restraints (SIMU/DELU/EADP/DFIX) were applied to to resolve this 
 disorder. A methanol (O810, C810) is hydrogen bonded to O510 and is in the same
 PART group. 

 A pyridine in the lattice is disordered over two positions: (N200, C200 to C204)
 and (N210, C210 to C214). Restraints (SAME/FLAT/SIMU/DELU) were applied to resolve
 this disorder. A water molecule (O830) is in the same PART group as pyridine 
 (N200, C200 to C204). Another water molecule (O820) is in the same PART group as 
 pyridine (N210, C210 to C214).

 A pyridine  is disordered over two positions on a two-fold rotation 
 axis: (N600, C600, C601,C602). C600 and N600 occupy the same position 
 (50% occupancy each) and were restrained using the restraints EXYZ and EADP. The 
 restraints BIND and FREE were applied on N600 and C600 to satisfy the connectivity
 list. 

 Reflections 1 1 0, -2 0 2 and 1 3 0 were truncated by the beam stop and omitted 
 from the refinement.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00183(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9069
_refine_ls_number_parameters     741
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2574
_refine_ls_wR_factor_gt          0.2382
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.685547(16) 0.778009(17) 0.53251(2) 0.0630(3) Uani 1 1 d . . .
Ga1 Ga 0.55258(4) 0.78801(4) 0.56652(5) 0.0677(3) Uani 1 1 d . . .
Ga2 Ga 0.63212(3) 0.62297(4) 0.46108(4) 0.0644(3) Uani 1 1 d . . .
O1 O 0.70596(19) 0.8755(2) 0.5587(3) 0.0686(12) Uani 1 1 d . . .
O2 O 0.72729(18) 0.6998(2) 0.4808(3) 0.0627(11) Uani 1 1 d . . .
O3 O 0.6367(2) 0.5457(2) 0.4185(3) 0.0748(12) Uani 1 1 d . F .
O4 O 0.55402(19) 0.6199(2) 0.4588(2) 0.0677(11) Uani 1 1 d . F .
O5 O 0.62282(18) 0.7016(2) 0.5073(3) 0.0623(10) Uani 1 1 d . F .
O6 O 0.4795(2) 0.7808(2) 0.5204(4) 0.0806(15) Uani 1 1 d . F .
O7 O 0.6305(2) 0.7852(2) 0.6274(3) 0.0654(11) Uani 1 1 d . F .
O8 O 0.5365(2) 0.7570(3) 0.6627(3) 0.0774(13) Uani 1 1 d . F .
O9 O 0.7312(2) 0.7371(2) 0.6404(2) 0.0665(11) Uani 1 1 d . F .
O10 O 0.5440(2) 0.8730(2) 0.5937(3) 0.0800(13) Uani 1 1 d . F .
O11 O 0.5949(2) 0.8260(2) 0.4932(3) 0.0723(12) Uani 1 1 d . F .
O12 O 0.5951(5) 0.9998(3) 0.4529(5) 0.138(3) Uani 1 1 d . . .
H12A H 0.5969 1.0294 0.4243 0.207 Uiso 1 1 calc R . .
O800 O 0.4483(3) 0.6831(3) 0.6741(4) 0.1007(18) Uani 1 1 d . . .
N1 N 0.7095(2) 0.6406(2) 0.4658(3) 0.0628(12) Uani 1 1 d . F .
N2 N 0.5697(2) 0.7100(3) 0.5176(3) 0.0635(13) Uani 1 1 d . F .
N3 N 0.5848(3) 0.7422(3) 0.7099(4) 0.0782(16) Uani 1 1 d . . .
H3A H 0.5839 0.7222 0.7519 0.094 Uiso 1 1 calc R F .
N4 N 0.5907(3) 0.8876(3) 0.5008(4) 0.0796(16) Uani 1 1 d . . .
H4A H 0.6050 0.9119 0.4708 0.096 Uiso 1 1 calc R F .
N100 N 0.6160(3) 0.6633(3) 0.3505(3) 0.0733(15) Uani 1 1 d . F .
N110 N 0.6422(3) 0.5826(3) 0.5707(3) 0.0691(14) Uani 1 1 d . F .
C1 C 0.7468(3) 0.6046(3) 0.4459(4) 0.0653(16) Uani 1 1 d . . .
C2 C 0.7341(3) 0.5397(3) 0.4303(4) 0.0719(18) Uani 1 1 d . F .
C3 C 0.7786(4) 0.5025(3) 0.4258(5) 0.079(2) Uani 1 1 d . . .
H3 H 0.8137 0.5198 0.4340 0.095 Uiso 1 1 calc R F .
C4 C 0.7731(4) 0.4409(3) 0.4098(5) 0.089(2) Uani 1 1 d . F .
H4 H 0.8034 0.4163 0.4054 0.106 Uiso 1 1 calc R . .
C5 C 0.7206(4) 0.4171(3) 0.4006(5) 0.087(2) Uani 1 1 d . . .
H5 H 0.7153 0.3750 0.3921 0.104 Uiso 1 1 calc R F .
C6 C 0.6769(4) 0.4534(3) 0.4036(4) 0.0776(19) Uani 1 1 d . F .
H6 H 0.6419 0.4361 0.3946 0.093 Uiso 1 1 calc R . .
C7 C 0.6822(3) 0.5143(3) 0.4192(4) 0.0715(18) Uani 1 1 d . . .
C8 C 0.5363(3) 0.6672(3) 0.4897(4) 0.0662(16) Uani 1 1 d . . .
C9 C 0.4789(3) 0.6735(3) 0.4927(4) 0.0674(16) Uani 1 1 d . F .
C10 C 0.4468(3) 0.6224(4) 0.4785(4) 0.0695(17) Uani 1 1 d . . .
H10 H 0.4635 0.5854 0.4685 0.083 Uiso 1 1 calc R F .
C11 C 0.3926(3) 0.6227(4) 0.4781(4) 0.078(2) Uani 1 1 d . F .
H11 H 0.3723 0.5865 0.4705 0.094 Uiso 1 1 calc R . .
C12 C 0.3674(3) 0.6778(4) 0.4891(4) 0.082(2) Uani 1 1 d . . .
H12 H 0.3295 0.6792 0.4872 0.099 Uiso 1 1 calc R F .
C13 C 0.3976(3) 0.7306(4) 0.5029(5) 0.078(2) Uani 1 1 d . F .
H13 H 0.3803 0.7676 0.5109 0.094 Uiso 1 1 calc R . .
C14 C 0.4537(3) 0.7289(4) 0.5049(5) 0.0749(19) Uani 1 1 d . . .
C15 C 0.6313(3) 0.7581(4) 0.6915(4) 0.0751(19) Uani 1 1 d D F .
C16 C 0.6823(3) 0.7483(3) 0.7426(4) 0.0685(16) Uani 1 1 d D . .
C17 C 0.6822(3) 0.7491(4) 0.8200(4) 0.081(2) Uani 1 1 d D F .
H17 H 0.6493 0.7537 0.8388 0.097 Uiso 1 1 calc R . .
C18 C 0.7300(4) 0.7431(4) 0.8692(4) 0.087(2) Uani 1 1 d D . .
H18 H 0.7306 0.7465 0.9219 0.105 Uiso 1 1 calc R F .
C19 C 0.7775(4) 0.7320(4) 0.8405(5) 0.083(2) Uani 1 1 d D F .
H19 H 0.8103 0.7257 0.8738 0.100 Uiso 1 1 calc R . .
C20 C 0.7768(3) 0.7302(3) 0.7644(4) 0.0751(19) Uani 1 1 d D . .
H20 H 0.8095 0.7227 0.7459 0.090 Uiso 1 1 calc R F .
C21 C 0.7301(3) 0.7391(3) 0.7136(4) 0.0683(16) Uani 1 1 d D F .
C22 C 0.5653(3) 0.9100(3) 0.5529(4) 0.0779(19) Uani 1 1 d D F .
C23 C 0.5617(4) 0.9753(3) 0.5640(5) 0.087(2) Uani 1 1 d D . .
C24 C 0.5409(5) 0.9950(5) 0.6265(6) 0.120(4) Uani 1 1 d D F .
H24 H 0.5294 0.9664 0.6599 0.144 Uiso 1 1 calc R . .
C25 C 0.5368(7) 1.0553(6) 0.6406(8) 0.150(5) Uani 1 1 d D . .
H25 H 0.5252 1.0680 0.6858 0.180 Uiso 1 1 calc R F .
C26 C 0.5491(6) 1.0978(6) 0.5905(8) 0.148(5) Uani 1 1 d D F .
H26 H 0.5445 1.1396 0.5997 0.178 Uiso 1 1 calc R . .
C27 C 0.5678(5) 1.0793(4) 0.5277(6) 0.115(4) Uani 1 1 d D . .
H27 H 0.5761 1.1084 0.4926 0.138 Uiso 1 1 calc R F .
C28 C 0.5749(5) 1.0183(4) 0.5143(6) 0.104(3) Uani 1 1 d D F .
C100 C 0.6319(4) 0.6348(4) 0.2917(4) 0.090(2) Uani 1 1 d . . .
H100 H 0.6525 0.5989 0.3012 0.107 Uiso 1 1 calc R F .
C101 C 0.6202(5) 0.6544(5) 0.2198(5) 0.107(3) Uani 1 1 d . F .
H101 H 0.6333 0.6335 0.1804 0.128 Uiso 1 1 calc R . .
C102 C 0.5888(5) 0.7057(6) 0.2052(5) 0.106(3) Uani 1 1 d . . .
H102 H 0.5787 0.7198 0.1551 0.127 Uiso 1 1 calc R F .
C103 C 0.5727(4) 0.7353(5) 0.2630(5) 0.093(3) Uani 1 1 d . F .
H103 H 0.5517 0.7710 0.2542 0.111 Uiso 1 1 calc R . .
C104 C 0.5872(3) 0.7129(4) 0.3365(4) 0.082(2) Uani 1 1 d . . .
H104 H 0.5760 0.7342 0.3771 0.098 Uiso 1 1 calc R F .
C110 C 0.6099(3) 0.5376(3) 0.5844(4) 0.0760(19) Uani 1 1 d . . .
H110 H 0.5831 0.5236 0.5450 0.091 Uiso 1 1 calc R F .
C111 C 0.6145(4) 0.5108(4) 0.6544(5) 0.092(2) Uani 1 1 d . F .
H111 H 0.5915 0.4782 0.6623 0.110 Uiso 1 1 calc R . .
C112 C 0.6511(5) 0.5307(4) 0.7112(5) 0.106(3) Uani 1 1 d . . .
H112 H 0.6532 0.5139 0.7601 0.127 Uiso 1 1 calc R F .
C113 C 0.6863(5) 0.5766(4) 0.6972(5) 0.101(3) Uani 1 1 d . F .
H113 H 0.7140 0.5903 0.7356 0.121 Uiso 1 1 calc R . .
C114 C 0.6799(4) 0.6015(4) 0.6263(4) 0.084(2) Uani 1 1 d . . .
H114 H 0.7033 0.6332 0.6167 0.101 Uiso 1 1 calc R F .
N200 N 0.8065(7) 0.4963(6) 0.6734(9) 0.085(4) Uani 0.50 1 d PD A 1
C200 C 0.7706(11) 0.4681(11) 0.6255(14) 0.120(11) Uani 0.50 1 d PD A 1
H200 H 0.7599 0.4860 0.5776 0.143 Uiso 0.50 1 calc PR A 1
C201 C 0.7452(16) 0.4089(18) 0.641(2) 0.128(14) Uani 0.50 1 d PD A 1
H201 H 0.7212 0.3869 0.6048 0.154 Uiso 0.50 1 calc PR A 1
C202 C 0.7602(10) 0.3910(11) 0.712(2) 0.102(11) Uani 0.50 1 d PD A 1
H202 H 0.7456 0.3546 0.7283 0.122 Uiso 0.50 1 calc PR A 1
C203 C 0.7962(9) 0.4236(9) 0.7632(10) 0.074(5) Uani 0.50 1 d PD A 1
H203 H 0.8051 0.4096 0.8135 0.089 Uiso 0.50 1 calc PR A 1
C204 C 0.8176(6) 0.4723(6) 0.7435(7) 0.069(3) Uani 0.50 1 d PD A 1
H204 H 0.8427 0.4928 0.7799 0.082 Uiso 0.50 1 calc PR A 1
O830 O 0.9292(8) 0.4197(7) 0.6607(9) 0.131(5) Uani 0.50 1 d P B 1
N210 N 0.8356(11) 0.4381(13) 0.6273(14) 0.173(9) Uani 0.50 1 d PDU C 2
C210 C 0.8587(13) 0.4220(19) 0.6947(18) 0.198(11) Uani 0.50 1 d PDU C 2
H210 H 0.8966 0.4159 0.7043 0.238 Uiso 0.50 1 calc PR C 2
C211 C 0.8258(16) 0.413(2) 0.7579(19) 0.180(11) Uani 0.50 1 d PDU C 2
H211 H 0.8412 0.4139 0.8096 0.216 Uiso 0.50 1 calc PR C 2
C212 C 0.7737(16) 0.403(2) 0.734(2) 0.140(12) Uani 0.50 1 d PDU C 2
H212 H 0.7519 0.3864 0.7678 0.168 Uiso 0.50 1 calc PR C 2
C213 C 0.7507(15) 0.417(2) 0.660(2) 0.130(11) Uani 0.50 1 d PDU C 2
H213 H 0.7136 0.4097 0.6430 0.156 Uiso 0.50 1 calc PR C 2
C214 C 0.7802(13) 0.440(2) 0.6170(16) 0.147(10) Uani 0.50 1 d PDU C 2
H214 H 0.7626 0.4610 0.5738 0.176 Uiso 0.50 1 calc PR C 2
O820 O 1.0000 0.6427(6) 0.2500 0.156(5) Uani 1 2 d S D 2
N600 N 1.0135(4) 0.9436(5) 0.2837(6) 0.118(3) Uani 0.50 1 d P . 1
C600 C 1.0135(4) 0.9436(5) 0.2837(6) 0.118(3) Uani 0.50 1 d P . 2
H600 H 1.0239 0.9065 0.3083 0.142 Uiso 0.50 1 calc PR . 2
C601 C 1.0273(5) 0.9979(6) 0.3198(7) 0.116(3) Uani 1 1 d . . .
H601 H 1.0463 0.9979 0.3698 0.139 Uiso 1 1 calc R . 1
C602 C 1.0144(4) 1.0493(5) 0.2859(6) 0.110(3) Uani 1 1 d . . .
H602 H 1.0248 1.0864 0.3106 0.133 Uiso 1 1 calc R . .
O810 O 0.6388(5) 0.9081(5) 0.3685(7) 0.084(3) Uani 0.50 1 d PD E 1
H810 H 0.6652 0.9210 0.3498 0.126 Uiso 0.50 1 calc PR E 1
C810 C 0.5943(8) 0.9046(8) 0.3134(10) 0.096(5) Uani 0.50 1 d PD E 1
H81A H 0.5773 0.9444 0.3060 0.145 Uiso 0.50 1 calc PR E 1
H81B H 0.5685 0.8757 0.3286 0.145 Uiso 0.50 1 calc PR E 1
H81C H 0.6053 0.8910 0.2664 0.145 Uiso 0.50 1 calc PR E 1
O510 O 0.6799(11) 0.7945(10) 0.4096(13) 0.071(6) Uani 0.50 1 d P F 1
C500 C 0.6689(12) 0.8658(11) 0.3685(13) 0.128(8) Uani 0.50 1 d PD F 2
H50A H 0.6324 0.8689 0.3401 0.192 Uiso 0.50 1 calc PR F 2
H50B H 0.6952 0.8740 0.3351 0.192 Uiso 0.50 1 calc PR F 2
H50C H 0.6734 0.8954 0.4095 0.192 Uiso 0.50 1 calc PR F 2
O500 O 0.6771(8) 0.8078(10) 0.3983(14) 0.059(5) Uani 0.50 1 d PD F 2
H500 H 0.6797 0.7762 0.3634 0.071 Uiso 0.50 1 calc PR F 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O510 2.23(2) . ?
Er1 O1 2.251(4) . ?
Er1 O9 2.282(5) . ?
Er1 O2 2.296(4) 7_666 ?
Er1 O2 2.298(4) . ?
Er1 O5 2.308(4) . ?
Er1 O7 2.370(4) . ?
Er1 O500 2.48(2) . ?
Er1 O11 2.513(5) . ?
Er1 Er1 3.8252(8) 7_666 ?
Ga1 O6 1.899(6) . ?
Ga1 O10 1.964(5) . ?
Ga1 O8 1.966(5) . ?
Ga1 O11 2.009(5) . ?
Ga1 N2 2.016(6) . ?
Ga1 O7 2.089(5) . ?
Ga2 O3 1.886(5) . ?
Ga2 O4 1.959(5) . ?
Ga2 O5 1.960(5) . ?
Ga2 N1 1.972(6) . ?
Ga2 N110 2.147(6) . ?
Ga2 N100 2.163(6) . ?
O1 C1 1.282(8) 7_666 ?
O2 N1 1.399(7) . ?
O2 Er1 2.296(4) 7_666 ?
O3 C7 1.338(9) . ?
O4 C8 1.297(8) . ?
O5 N2 1.389(7) . ?
O6 C14 1.328(9) . ?
O7 C15 1.299(9) . ?
O8 N3 1.406(9) . ?
O9 C21 1.326(8) . ?
O10 C22 1.275(9) . ?
O11 N4 1.376(8) . ?
O12 C28 1.351(13) . ?
N1 C1 1.322(9) . ?
N2 C8 1.314(9) . ?
N3 C15 1.313(9) . ?
N4 C22 1.315(10) . ?
N100 C104 1.318(11) . ?
N100 C100 1.349(10) . ?
N110 C114 1.332(10) . ?
N110 C110 1.334(9) . ?
C1 O1 1.282(8) 7_666 ?
C1 C2 1.489(10) . ?
C2 C3 1.402(11) . ?
C2 C7 1.406(11) . ?
C3 C4 1.396(11) . ?
C4 C5 1.408(13) . ?
C5 C6 1.368(12) . ?
C6 C7 1.379(10) . ?
C8 C9 1.461(10) . ?
C9 C10 1.389(10) . ?
C9 C14 1.412(11) . ?
C10 C11 1.362(11) . ?
C11 C12 1.404(12) . ?
C12 C13 1.393(12) . ?
C13 C14 1.408(12) . ?
C15 C16 1.472(10) . ?
C16 C17 1.395(9) . ?
C16 C21 1.399(9) . ?
C17 C18 1.383(11) . ?
C18 C19 1.396(12) . ?
C19 C20 1.370(11) . ?
C20 C21 1.384(10) . ?
C22 C23 1.464(10) . ?
C23 C28 1.384(11) . ?
C23 C24 1.387(12) . ?
C24 C25 1.364(13) . ?
C25 C26 1.373(15) . ?
C26 C27 1.356(14) . ?
C27 C28 1.390(12) . ?
C100 C101 1.352(12) . ?
C101 C102 1.386(16) . ?
C102 C103 1.347(16) . ?
C103 C104 1.407(12) . ?
C110 C111 1.383(11) . ?
C111 C112 1.338(13) . ?
C112 C113 1.397(14) . ?
C113 C114 1.377(11) . ?
N200 C200 1.30(3) . ?
N200 C204 1.357(19) . ?
C200 C201 1.50(4) . ?
C201 C202 1.34(4) . ?
C202 C203 1.39(3) . ?
C203 C204 1.28(2) . ?
N210 C210 1.31(3) . ?
N210 C214 1.38(2) . ?
C210 C211 1.53(4) . ?
C211 C212 1.33(4) . ?
C212 C213 1.40(4) . ?
C213 C214 1.27(3) . ?
N600 N600 1.294(19) 2_755 ?
N600 C601 1.385(15) . ?
N600 C600 50.503(4) ? ?
C601 C602 1.308(15) . ?
C602 C602 1.38(2) 2_755 ?
O810 C810 1.38(2) . ?
C500 O500 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O510 Er1 O1 91.5(6) . . ?
O510 Er1 O9 148.9(7) . . ?
O1 Er1 O9 97.77(18) . . ?
O510 Er1 O2 76.8(7) . 7_666 ?
O1 Er1 O2 68.12(16) . 7_666 ?
O9 Er1 O2 79.32(17) . 7_666 ?
O510 Er1 O2 71.4(6) . . ?
O1 Er1 O2 134.72(15) . . ?
O9 Er1 O2 81.17(17) . . ?
O2 Er1 O2 67.23(17) 7_666 . ?
O510 Er1 O5 89.5(7) . . ?
O1 Er1 O5 150.43(16) . . ?
O9 Er1 O5 96.44(17) . . ?
O2 Er1 O5 140.35(15) 7_666 . ?
O2 Er1 O5 73.15(16) . . ?
O510 Er1 O7 139.0(7) . . ?
O1 Er1 O7 85.68(16) . . ?
O9 Er1 O7 71.59(17) . . ?
O2 Er1 O7 137.56(17) 7_666 . ?
O2 Er1 O7 134.44(15) . . ?
O5 Er1 O7 74.44(16) . . ?
O510 Er1 O500 6.1(10) . . ?
O1 Er1 O500 86.0(6) . . ?
O9 Er1 O500 152.7(4) . . ?
O2 Er1 O500 77.1(5) 7_666 . ?
O2 Er1 O500 77.2(5) . . ?
O5 Er1 O500 93.0(6) . . ?
O7 Er1 O500 135.7(4) . . ?
O510 Er1 O11 74.9(7) . . ?
O1 Er1 O11 79.65(16) . . ?
O9 Er1 O11 135.97(16) . . ?
O2 Er1 O11 135.96(16) 7_666 . ?
O2 Er1 O11 131.03(16) . . ?
O5 Er1 O11 72.13(15) . . ?
O7 Er1 O11 64.38(16) . . ?
O500 Er1 O11 71.3(4) . . ?
O510 Er1 Er1 70.8(7) . 7_666 ?
O1 Er1 Er1 101.48(11) . 7_666 ?
O9 Er1 Er1 78.26(12) . 7_666 ?
O2 Er1 Er1 33.63(11) 7_666 7_666 ?
O2 Er1 Er1 33.60(10) . 7_666 ?
O5 Er1 Er1 106.74(11) . 7_666 ?
O7 Er1 Er1 149.70(12) . 7_666 ?
O500 Er1 Er1 74.5(4) . 7_666 ?
O11 Er1 Er1 145.66(11) . 7_666 ?
O6 Ga1 O10 93.0(2) . . ?
O6 Ga1 O8 92.1(2) . . ?
O10 Ga1 O8 93.9(2) . . ?
O6 Ga1 O11 108.9(2) . . ?
O10 Ga1 O11 81.6(2) . . ?
O8 Ga1 O11 158.7(2) . . ?
O6 Ga1 N2 89.8(2) . . ?
O10 Ga1 N2 165.6(2) . . ?
O8 Ga1 N2 100.1(2) . . ?
O11 Ga1 N2 84.1(2) . . ?
O6 Ga1 O7 171.5(2) . . ?
O10 Ga1 O7 91.7(2) . . ?
O8 Ga1 O7 80.4(2) . . ?
O11 Ga1 O7 78.89(19) . . ?
N2 Ga1 O7 87.4(2) . . ?
O3 Ga2 O4 94.9(2) . . ?
O3 Ga2 O5 176.1(2) . . ?
O4 Ga2 O5 81.51(19) . . ?
O3 Ga2 N1 94.2(2) . . ?
O4 Ga2 N1 170.5(2) . . ?
O5 Ga2 N1 89.4(2) . . ?
O3 Ga2 N110 89.5(2) . . ?
O4 Ga2 N110 88.6(2) . . ?
O5 Ga2 N110 89.0(2) . . ?
N1 Ga2 N110 94.1(2) . . ?
O3 Ga2 N100 90.8(2) . . ?
O4 Ga2 N100 87.4(2) . . ?
O5 Ga2 N100 90.4(2) . . ?
N1 Ga2 N100 89.9(2) . . ?
N110 Ga2 N100 176.0(2) . . ?
C1 O1 Er1 119.8(4) 7_666 . ?
N1 O2 Er1 117.5(3) . 7_666 ?
N1 O2 Er1 129.2(3) . . ?
Er1 O2 Er1 112.77(17) 7_666 . ?
C7 O3 Ga2 125.1(5) . . ?
C8 O4 Ga2 112.0(4) . . ?
N2 O5 Ga2 111.0(4) . . ?
N2 O5 Er1 121.1(4) . . ?
Ga2 O5 Er1 127.6(2) . . ?
C14 O6 Ga1 124.7(5) . . ?
C15 O7 Ga1 111.1(4) . . ?
C15 O7 Er1 133.1(4) . . ?
Ga1 O7 Er1 103.30(19) . . ?
N3 O8 Ga1 109.7(4) . . ?
C21 O9 Er1 138.4(5) . . ?
C22 O10 Ga1 113.5(5) . . ?
N4 O11 Ga1 107.0(4) . . ?
N4 O11 Er1 118.1(4) . . ?
Ga1 O11 Er1 100.92(19) . . ?
C1 N1 O2 113.4(5) . . ?
C1 N1 Ga2 127.4(5) . . ?
O2 N1 Ga2 118.5(4) . . ?
C8 N2 O5 114.9(6) . . ?
C8 N2 Ga1 128.1(5) . . ?
O5 N2 Ga1 116.8(4) . . ?
C15 N3 O8 120.1(6) . . ?
C22 N4 O11 120.0(7) . . ?
C104 N100 C100 117.5(7) . . ?
C104 N100 Ga2 122.5(5) . . ?
C100 N100 Ga2 119.7(6) . . ?
C114 N110 C110 118.5(6) . . ?
C114 N110 Ga2 121.8(5) . . ?
C110 N110 Ga2 119.6(5) . . ?
O1 C1 N1 121.1(6) 7_666 . ?
O1 C1 C2 119.4(6) 7_666 . ?
N1 C1 C2 119.5(6) . . ?
C3 C2 C7 119.2(7) . . ?
C3 C2 C1 115.4(7) . . ?
C7 C2 C1 125.4(7) . . ?
C4 C3 C2 122.1(8) . . ?
C3 C4 C5 116.8(8) . . ?
C6 C5 C4 121.3(7) . . ?
C5 C6 C7 122.0(8) . . ?
O3 C7 C6 116.8(7) . . ?
O3 C7 C2 124.6(7) . . ?
C6 C7 C2 118.5(7) . . ?
O4 C8 N2 120.3(6) . . ?
O4 C8 C9 120.2(6) . . ?
N2 C8 C9 119.5(6) . . ?
C10 C9 C14 118.4(7) . . ?
C10 C9 C8 117.6(7) . . ?
C14 C9 C8 123.9(7) . . ?
C11 C10 C9 123.2(7) . . ?
C10 C11 C12 118.6(7) . . ?
C13 C12 C11 120.6(7) . . ?
C12 C13 C14 119.9(8) . . ?
O6 C14 C13 115.9(7) . . ?
O6 C14 C9 124.7(7) . . ?
C13 C14 C9 119.4(7) . . ?
O7 C15 N3 117.5(7) . . ?
O7 C15 C16 120.8(6) . . ?
N3 C15 C16 121.6(7) . . ?
C17 C16 C21 120.9(7) . . ?
C17 C16 C15 118.9(7) . . ?
C21 C16 C15 120.2(6) . . ?
C18 C17 C16 120.0(8) . . ?
C17 C18 C19 119.1(8) . . ?
C20 C19 C18 120.1(8) . . ?
C19 C20 C21 122.1(8) . . ?
O9 C21 C20 120.2(7) . . ?
O9 C21 C16 122.2(6) . . ?
C20 C21 C16 117.6(7) . . ?
O10 C22 N4 117.7(7) . . ?
O10 C22 C23 121.0(7) . . ?
N4 C22 C23 121.2(7) . . ?
C28 C23 C24 118.1(8) . . ?
C28 C23 C22 124.3(8) . . ?
C24 C23 C22 117.5(8) . . ?
C25 C24 C23 120.6(11) . . ?
C24 C25 C26 121.1(12) . . ?
C27 C26 C25 119.2(11) . . ?
C26 C27 C28 120.7(10) . . ?
O12 C28 C23 118.8(8) . . ?
O12 C28 C27 120.8(9) . . ?
C23 C28 C27 120.3(10) . . ?
N100 C100 C101 123.8(9) . . ?
C100 C101 C102 118.4(9) . . ?
C103 C102 C101 118.9(9) . . ?
C102 C103 C104 119.5(10) . . ?
N100 C104 C103 121.8(9) . . ?
N110 C110 C111 121.6(8) . . ?
C112 C111 C110 120.3(8) . . ?
C111 C112 C113 118.7(8) . . ?
C114 C113 C112 118.4(9) . . ?
N110 C114 C113 122.4(8) . . ?
C200 N200 C204 116.5(14) . . ?
N200 C200 C201 124(2) . . ?
C202 C201 C200 112(2) . . ?
C201 C202 C203 122(2) . . ?
C204 C203 C202 120.9(19) . . ?
C203 C204 N200 123.7(15) . . ?
C210 N210 C214 115(2) . . ?
N210 C210 C211 121(3) . . ?
C212 C211 C210 114(3) . . ?
C211 C212 C213 120(2) . . ?
C214 C213 C212 119(3) . . ?
C213 C214 N210 125(2) . . ?
N600 N600 C601 119.8(7) 2_755 . ?
N600 N600 C600 110.7(11) 2_755 ? ?
C601 N600 C600 80.6(7) . ? ?
C602 C601 N600 120.7(11) . . ?
C601 C602 C602 119.5(7) . 2_755 ?
C500 O500 Er1 127.1(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.175
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.222
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-Ga4Y2
_database_code_depnum_ccdc_archive 'CCDC 1020822'
_audit_update_record             
;
2014-08-22 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H93 Ga4 N20 O30 Y2'
_chemical_formula_sum            'C94 H93 Ga4 N15 O31 Y2'
_chemical_formula_weight         2385.53

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   25.1053(18)
_cell_length_b                   22.1794(4)
_cell_length_c                   18.0733(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.377(7)
_cell_angle_gamma                90.00
_cell_volume                     9929.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    77213
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      68.30

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4848
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;



_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            140855
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         68.25
_reflns_number_total             9097
_reflns_number_gt                8433
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Hydrogen atoms were not assigned for water molecules. A methanol (O500, C500) 
 and water molecule (O510) attached to Y1 are disordered, with each having 50%
 occuspancy. Restraints (SIMU/DELU/EADP) were applied to to resolve this 
 disorder. A methanol (O810, C810) is hydrogen bonded to O510 and is in the same
 PART group. 

 A pyridine in the lattice is disordered over two positions: (N200, C200 to C204)
 and (N210, C210 to C214). Restraints (SAME/FLAT/SIMU/DELU) were applied to resolve
 this disorder. A methanol (O300, C300) is in the same PART group as pyridine 
 (N200, C200 to C204). A water molecule (O410) is in the same PART group as 
 pyridine (N210, C210 to C214)

 A pyridine  is disordered over two positions on a two-fold rotation 
 axis: (N600, C600, C601,C602). C600 and N600 occupy the same position 
 (50% occupancy each) and were restrained using the restraints EXYZ and EADP. The 
 restraints BIND and FREE were applied on N600 and C600 to satisfy the connectivity
 list. 

 Reflections 1 1 0, 2 0 0, -2 0 2 and -4 0 2 were truncated by the beam stop and 
 omitted from the refinement.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+29.8608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9097
_refine_ls_number_parameters     744
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.088


