# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_GaN2
_database_code_depnum_ccdc_archive 'CCDC 1915400'
loop_
_audit_author_name
_audit_author_address
'Ryota Matsuoka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H28 Ga N3 O2'
_chemical_formula_weight         592.32

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8153(7)
_cell_length_b                   17.1707(10)
_cell_length_c                   14.7240(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.951(2)
_cell_angle_gamma                90
_cell_volume                     2789.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7817
_cell_measurement_theta_min      2.2485
_cell_measurement_theta_max      23.291

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
 SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68192
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6938
_reflns_number_gt                4666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6938
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.57396(3) 0.50679(2) 0.43029(2) 0.02143(12) Uani 1 1 d . . . . .
O1 O 0.57981(18) 0.45179(11) 0.55069(14) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.4899(2) 0.42080(13) 0.35857(16) 0.0345(6) Uani 1 1 d . . . . .
N1 N 0.5474(2) 0.56965(14) 0.31194(17) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.6849(2) 0.58635(14) 0.51146(18) 0.0220(5) Uani 1 1 d . . . . .
C1 C 0.4771(3) 0.54845(18) 0.2203(2) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.7328(3) 0.44375(17) 0.4302(2) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.5784(3) 0.64827(17) 0.3091(2) 0.0226(6) Uani 1 1 d . . . . .
C3 C 0.6481(3) 0.69131(17) 0.3894(2) 0.0232(6) Uani 1 1 d . . . . .
C4 C 0.7552(3) 0.57857(18) 0.6073(2) 0.0244(7) Uani 1 1 d . . . . .
C5 C 0.6833(3) 0.44440(17) 0.6299(2) 0.0216(6) Uani 1 1 d . . . . .
C6 C 0.6986(3) 0.66254(17) 0.4855(2) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.7032(3) 0.37600(18) 0.6841(2) 0.0275(7) Uani 1 1 d . . . . .
H5 H 0.646725 0.334446 0.662944 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5253(3) 0.67426(18) 0.2110(2) 0.0275(7) Uani 1 1 d . . . . .
H9 H 0.532076 0.725002 0.187767 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6766(3) 0.77442(17) 0.3747(2) 0.0245(7) Uani 1 1 d . . . . .
C10 C 0.4260(3) 0.47115(19) 0.1948(2) 0.0278(7) Uani 1 1 d . . . . .
C11 C 0.4379(3) 0.41169(18) 0.2638(2) 0.0257(7) Uani 1 1 d . . . . .
C12 C 0.7756(3) 0.70231(19) 0.5679(2) 0.0287(7) Uani 1 1 d . . . . .
H10 H 0.798519 0.755541 0.570609 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4630(3) 0.61315(18) 0.1565(2) 0.0287(7) Uani 1 1 d . . . . .
H11 H 0.418459 0.613654 0.088495 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6467(3) 0.91158(18) 0.3905(2) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.606837 0.952732 0.410195 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7693(3) 0.50533(18) 0.6595(2) 0.0263(7) Uani 1 1 d . . . . .
C16 C 0.8119(3) 0.65041(19) 0.6438(2) 0.0300(7) Uani 1 1 d . . . . .
H12 H 0.864848 0.660738 0.708403 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6149(3) 0.83468(18) 0.4018(2) 0.0276(7) Uani 1 1 d . . . . .
C18 C 0.5157(3) 0.8190(2) 0.4414(3) 0.0346(8) Uani 1 1 d . . . . .
H14 H 0.457883 0.781672 0.399207 0.052 Uiso 1 1 calc R U . . .
H15 H 0.473649 0.867789 0.443581 0.052 Uiso 1 1 calc R U . . .
H16 H 0.551076 0.797421 0.507178 0.052 Uiso 1 1 calc R U . . .
C19 C 0.8039(3) 0.3675(2) 0.7682(3) 0.0352(8) Uani 1 1 d . . . . .
H6 H 0.814695 0.321089 0.805463 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3876(3) 0.33830(19) 0.2311(3) 0.0340(8) Uani 1 1 d . . . . .
H1 H 0.395792 0.298091 0.277361 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7676(3) 0.79155(19) 0.3378(2) 0.0304(7) Uani 1 1 d . . . . .
C22 C 0.7337(4) 0.9298(2) 0.3516(2) 0.0367(8) Uani 1 1 d . . . . .
C23 C 0.8715(3) 0.4942(2) 0.7440(3) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.930605 0.534295 0.764669 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7945(4) 0.8689(2) 0.3266(3) 0.0380(9) Uani 1 1 d . . . . .
H17 H 0.856022 0.880470 0.301244 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3273(4) 0.3229(2) 0.1352(3) 0.0430(9) Uani 1 1 d . . . . .
H2 H 0.295388 0.272391 0.115280 0.052 Uiso 1 1 calc R U . . .
C26 C 0.8383(4) 0.7283(2) 0.3115(3) 0.0423(9) Uani 1 1 d . . . . .
H18 H 0.908676 0.751066 0.300940 0.063 Uiso 1 1 calc R U . . .
H19 H 0.786516 0.702293 0.251839 0.063 Uiso 1 1 calc R U . . .
H20 H 0.865868 0.690231 0.364492 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8885(3) 0.4265(2) 0.7978(3) 0.0408(9) Uani 1 1 d . . . . .
H8 H 0.958198 0.420607 0.854989 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8241(4) 0.4799(3) 0.4134(3) 0.0434(9) Uani 1 1 d . . . . .
H24 H 0.820274 0.534633 0.403616 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7407(4) 0.3667(2) 0.4451(3) 0.0442(9) Uani 1 1 d . . . . .
H25 H 0.675268 0.340473 0.455110 0.053 Uiso 1 1 calc R U . . .
C30 C 0.9318(4) 0.3624(3) 0.4278(3) 0.0597(13) Uani 1 1 d . . . . .
H26 H 1.001415 0.335088 0.427136 0.072 Uiso 1 1 calc R U . . .
C31 C 0.9214(4) 0.4402(3) 0.4102(3) 0.0574(12) Uani 1 1 d . . . . .
H27 H 0.983116 0.466963 0.395521 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3616(4) 0.4535(2) 0.0968(3) 0.0536(12) Uani 1 1 d . . . . .
H3 H 0.351372 0.493032 0.049319 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7628(5) 1.0140(2) 0.3375(3) 0.0534(12) Uani 1 1 d . . . . .
H21 H 0.693861 1.047062 0.334187 0.080 Uiso 1 1 calc R U . . .
H22 H 0.778807 1.018872 0.276828 0.080 Uiso 1 1 calc R U . . .
H23 H 0.834613 1.030456 0.392248 0.080 Uiso 1 1 calc R U . . .
C34 C 0.8408(4) 0.3235(3) 0.4466(3) 0.0550(12) Uani 1 1 d . . . . .
H28 H 0.846154 0.269210 0.459976 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3126(5) 0.3808(2) 0.0668(3) 0.0630(14) Uani 1 1 d . . . . .
H4 H 0.269332 0.370658 -0.000106 0.076 Uiso 1 1 calc R U . . .


_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
Ga1 O2 1.879(2) . ?
Ga1 N2 1.973(2) . ?
Ga1 N1 1.977(2) . ?
Ga1 O1 1.988(2) . ?
Ga1 O1 2.061(2) 3_666 ?
Ga1 N3 2.167(3) . ?
O1 C5 1.361(3) . ?
O2 C11 1.317(4) . ?
N1 C1 1.357(4) . ?
N1 C2 1.403(4) . ?
N2 C4 1.364(4) . ?
N2 C6 1.389(4) . ?
C1 C13 1.426(4) . ?
C1 C10 1.451(4) . ?
N3 C29 1.340(5) . ?
N3 C28 1.341(5) . ?
C2 C3 1.388(4) . ?
C2 C8 1.424(4) . ?
C3 C6 1.414(4) . ?
C3 C9 1.499(4) . ?
C4 C16 1.415(4) . ?
C4 C15 1.452(4) . ?
C5 C7 1.391(4) . ?
C5 C15 1.415(4) . ?
C6 C12 1.407(4) . ?
C7 C19 1.384(5) . ?
C7 H5 0.9500 . ?
C8 C13 1.366(4) . ?
C8 H9 0.9500 . ?
C9 C21 1.399(5) . ?
C9 C17 1.403(4) . ?
C10 C32 1.403(5) . ?
C10 C11 1.412(4) . ?
C11 C20 1.403(4) . ?
C12 C16 1.372(4) . ?
C12 H10 0.9500 . ?
C13 H11 0.9500 . ?
C14 C22 1.380(5) . ?
C14 C17 1.399(4) . ?
C14 H13 0.9500 . ?
C15 C23 1.402(5) . ?
C16 H12 0.9500 . ?
C17 C18 1.509(5) . ?
C18 H14 0.9800 . ?
C18 H15 0.9800 . ?
C18 H16 0.9800 . ?
C19 C27 1.381(5) . ?
C19 H6 0.9500 . ?
C20 C25 1.361(5) . ?
C20 H1 0.9500 . ?
C21 C24 1.388(4) . ?
C21 C26 1.503(5) . ?
C22 C24 1.390(5) . ?
C22 C33 1.518(5) . ?
C23 C27 1.380(5) . ?
C23 H7 0.9500 . ?
C24 H17 0.9500 . ?
C25 C35 1.380(5) . ?
C25 H2 0.9500 . ?
C26 H18 0.9800 . ?
C26 H19 0.9800 . ?
C26 H20 0.9800 . ?
C27 H8 0.9500 . ?
C28 C31 1.352(6) . ?
C28 H24 0.9500 . ?
C29 C34 1.389(6) . ?
C29 H25 0.9500 . ?
C30 C31 1.357(7) . ?
C30 C34 1.376(7) . ?
C30 H26 0.9500 . ?
C31 H27 0.9500 . ?
C32 C35 1.381(5) . ?
C32 H3 0.9500 . ?
C33 H21 0.9800 . ?
C33 H22 0.9800 . ?
C33 H23 0.9800 . ?
C34 H28 0.9500 . ?
C35 H4 0.9500 . ?

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
O2 Ga1 N2 170.98(10) . . ?
O2 Ga1 N1 92.77(10) . . ?
N2 Ga1 N1 91.00(10) . . ?
O2 Ga1 O1 88.32(9) . . ?
N2 Ga1 O1 89.14(9) . . ?
N1 Ga1 O1 171.62(9) . . ?
O2 Ga1 O1 91.89(10) . 3_666 ?
N2 Ga1 O1 96.06(9) . 3_666 ?
N1 Ga1 O1 93.54(9) . 3_666 ?
O1 Ga1 O1 78.11(9) . 3_666 ?
O2 Ga1 N3 83.76(11) . . ?
N2 Ga1 N3 87.61(11) . . ?
N1 Ga1 N3 97.84(11) . . ?
O1 Ga1 N3 90.54(9) . . ?
O1 Ga1 N3 167.99(9) 3_666 . ?
C5 O1 Ga1 122.88(18) . . ?
C5 O1 Ga1 118.75(17) . 3_666 ?
Ga1 O1 Ga1 101.88(9) . 3_666 ?
C11 O2 Ga1 129.9(2) . . ?
C1 N1 C2 107.6(2) . . ?
C1 N1 Ga1 125.3(2) . . ?
C2 N1 Ga1 126.22(19) . . ?
C4 N2 C6 106.8(2) . . ?
C4 N2 Ga1 125.9(2) . . ?
C6 N2 Ga1 127.1(2) . . ?
N1 C1 C13 109.4(3) . . ?
N1 C1 C10 123.6(3) . . ?
C13 C1 C10 127.0(3) . . ?
C29 N3 C28 118.3(3) . . ?
C29 N3 Ga1 120.2(3) . . ?
C28 N3 Ga1 121.5(3) . . ?
C3 C2 N1 124.6(3) . . ?
C3 C2 C8 127.5(3) . . ?
N1 C2 C8 107.9(3) . . ?
C2 C3 C6 125.2(3) . . ?
C2 C3 C9 118.7(3) . . ?
C6 C3 C9 116.1(3) . . ?
N2 C4 C16 109.7(3) . . ?
N2 C4 C15 123.0(3) . . ?
C16 C4 C15 127.2(3) . . ?
O1 C5 C7 119.1(3) . . ?
O1 C5 C15 121.4(3) . . ?
C7 C5 C15 119.5(3) . . ?
N2 C6 C12 108.8(3) . . ?
N2 C6 C3 123.8(3) . . ?
C12 C6 C3 127.3(3) . . ?
C19 C7 C5 121.1(3) . . ?
C19 C7 H5 119.4 . . ?
C5 C7 H5 119.4 . . ?
C13 C8 C2 107.7(3) . . ?
C13 C8 H9 126.1 . . ?
C2 C8 H9 126.1 . . ?
C21 C9 C17 120.3(3) . . ?
C21 C9 C3 119.9(3) . . ?
C17 C9 C3 119.7(3) . . ?
C32 C10 C11 117.6(3) . . ?
C32 C10 C1 119.1(3) . . ?
C11 C10 C1 123.4(3) . . ?
O2 C11 C20 116.7(3) . . ?
O2 C11 C10 124.4(3) . . ?
C20 C11 C10 118.8(3) . . ?
C16 C12 C6 107.7(3) . . ?
C16 C12 H10 126.1 . . ?
C6 C12 H10 126.1 . . ?
C8 C13 C1 107.4(3) . . ?
C8 C13 H11 126.3 . . ?
C1 C13 H11 126.3 . . ?
C22 C14 C17 122.3(3) . . ?
C22 C14 H13 118.9 . . ?
C17 C14 H13 118.9 . . ?
C23 C15 C5 117.9(3) . . ?
C23 C15 C4 119.2(3) . . ?
C5 C15 C4 122.9(3) . . ?
C12 C16 C4 106.8(3) . . ?
C12 C16 H12 126.6 . . ?
C4 C16 H12 126.6 . . ?
C14 C17 C9 118.3(3) . . ?
C14 C17 C18 119.5(3) . . ?
C9 C17 C18 122.2(3) . . ?
C17 C18 H14 109.5 . . ?
C17 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
C17 C18 H16 109.5 . . ?
H14 C18 H16 109.5 . . ?
H15 C18 H16 109.5 . . ?
C27 C19 C7 119.9(3) . . ?
C27 C19 H6 120.1 . . ?
C7 C19 H6 120.1 . . ?
C25 C20 C11 122.0(3) . . ?
C25 C20 H1 119.0 . . ?
C11 C20 H1 119.0 . . ?
C24 C21 C9 119.1(3) . . ?
C24 C21 C26 119.3(3) . . ?
C9 C21 C26 121.6(3) . . ?
C14 C22 C24 118.1(3) . . ?
C14 C22 C33 120.8(4) . . ?
C24 C22 C33 121.1(4) . . ?
C27 C23 C15 121.8(3) . . ?
C27 C23 H7 119.1 . . ?
C15 C23 H7 119.1 . . ?
C21 C24 C22 121.7(3) . . ?
C21 C24 H17 119.1 . . ?
C22 C24 H17 119.1 . . ?
C20 C25 C35 120.0(3) . . ?
C20 C25 H2 120.0 . . ?
C35 C25 H2 120.0 . . ?
C21 C26 H18 109.5 . . ?
C21 C26 H19 109.5 . . ?
H18 C26 H19 109.5 . . ?
C21 C26 H20 109.5 . . ?
H18 C26 H20 109.5 . . ?
H19 C26 H20 109.5 . . ?
C23 C27 C19 119.8(3) . . ?
C23 C27 H8 120.1 . . ?
C19 C27 H8 120.1 . . ?
N3 C28 C31 121.5(4) . . ?
N3 C28 H24 119.2 . . ?
C31 C28 H24 119.2 . . ?
N3 C29 C34 122.6(4) . . ?
N3 C29 H25 118.7 . . ?
C34 C29 H25 118.7 . . ?
C31 C30 C34 119.5(4) . . ?
C31 C30 H26 120.2 . . ?
C34 C30 H26 120.2 . . ?
C28 C31 C30 120.6(5) . . ?
C28 C31 H27 119.7 . . ?
C30 C31 H27 119.7 . . ?
C35 C32 C10 122.3(4) . . ?
C35 C32 H3 118.8 . . ?
C10 C32 H3 118.8 . . ?
C22 C33 H21 109.5 . . ?
C22 C33 H22 109.5 . . ?
H21 C33 H22 109.5 . . ?
C22 C33 H23 109.5 . . ?
H21 C33 H23 109.5 . . ?
H22 C33 H23 109.5 . . ?
C30 C34 C29 117.4(4) . . ?
C30 C34 H28 121.3 . . ?
C29 C34 H28 121.3 . . ?
C25 C35 C32 119.3(4) . . ?
C25 C35 H4 120.4 . . ?
C32 C35 H4 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ga1 O2 C11 1.2(3) . . . . ?
O1 Ga1 O2 C11 172.8(3) . . . . ?
O1 Ga1 O2 C11 94.8(3) 3_666 . . . ?
N3 Ga1 O2 C11 -96.4(3) . . . . ?
C2 N1 C1 C13 0.8(4) . . . . ?
Ga1 N1 C1 C13 170.2(2) . . . . ?
C2 N1 C1 C10 -179.1(3) . . . . ?
Ga1 N1 C1 C10 -9.7(4) . . . . ?
C1 N1 C2 C3 178.8(3) . . . . ?
Ga1 N1 C2 C3 9.5(4) . . . . ?
C1 N1 C2 C8 -0.9(3) . . . . ?
Ga1 N1 C2 C8 -170.1(2) . . . . ?
N1 C2 C3 C6 0.3(5) . . . . ?
C8 C2 C3 C6 179.9(3) . . . . ?
N1 C2 C3 C9 178.4(3) . . . . ?
C8 C2 C3 C9 -2.0(5) . . . . ?
C6 N2 C4 C16 1.5(4) . . . . ?
Ga1 N2 C4 C16 -173.3(2) . . . . ?
C6 N2 C4 C15 -176.7(3) . . . . ?
Ga1 N2 C4 C15 8.5(4) . . . . ?
Ga1 O1 C5 C7 -143.9(2) . . . . ?
Ga1 O1 C5 C7 86.7(3) 3_666 . . . ?
Ga1 O1 C5 C15 37.6(4) . . . . ?
Ga1 O1 C5 C15 -91.8(3) 3_666 . . . ?
C4 N2 C6 C12 -1.8(3) . . . . ?
Ga1 N2 C6 C12 172.9(2) . . . . ?
C4 N2 C6 C3 174.3(3) . . . . ?
Ga1 N2 C6 C3 -11.0(4) . . . . ?
C2 C3 C6 N2 0.4(5) . . . . ?
C9 C3 C6 N2 -177.7(3) . . . . ?
C2 C3 C6 C12 175.8(3) . . . . ?
C9 C3 C6 C12 -2.4(5) . . . . ?
O1 C5 C7 C19 -176.5(3) . . . . ?
C15 C5 C7 C19 2.1(5) . . . . ?
C3 C2 C8 C13 -179.0(3) . . . . ?
N1 C2 C8 C13 0.6(4) . . . . ?
C2 C3 C9 C21 -78.3(4) . . . . ?
C6 C3 C9 C21 100.0(4) . . . . ?
C2 C3 C9 C17 104.2(3) . . . . ?
C6 C3 C9 C17 -77.5(4) . . . . ?
N1 C1 C10 C32 -175.5(4) . . . . ?
C13 C1 C10 C32 4.6(6) . . . . ?
N1 C1 C10 C11 4.1(5) . . . . ?
C13 C1 C10 C11 -175.7(3) . . . . ?
Ga1 O2 C11 C20 176.3(2) . . . . ?
Ga1 O2 C11 C10 -6.2(5) . . . . ?
C32 C10 C11 O2 -176.1(4) . . . . ?
C1 C10 C11 O2 4.2(5) . . . . ?
C32 C10 C11 C20 1.3(5) . . . . ?
C1 C10 C11 C20 -178.4(3) . . . . ?
N2 C6 C12 C16 1.5(4) . . . . ?
C3 C6 C12 C16 -174.4(3) . . . . ?
C2 C8 C13 C1 -0.1(4) . . . . ?
N1 C1 C13 C8 -0.4(4) . . . . ?
C10 C1 C13 C8 179.5(3) . . . . ?
O1 C5 C15 C23 177.7(3) . . . . ?
C7 C5 C15 C23 -0.8(5) . . . . ?
O1 C5 C15 C4 -1.2(5) . . . . ?
C7 C5 C15 C4 -179.8(3) . . . . ?
N2 C4 C15 C23 157.8(3) . . . . ?
C16 C4 C15 C23 -20.1(5) . . . . ?
N2 C4 C15 C5 -23.3(5) . . . . ?
C16 C4 C15 C5 158.9(3) . . . . ?
C6 C12 C16 C4 -0.6(4) . . . . ?
N2 C4 C16 C12 -0.5(4) . . . . ?
C15 C4 C16 C12 177.6(3) . . . . ?
C22 C14 C17 C9 1.6(5) . . . . ?
C22 C14 C17 C18 -177.8(3) . . . . ?
C21 C9 C17 C14 0.2(4) . . . . ?
C3 C9 C17 C14 177.7(3) . . . . ?
C21 C9 C17 C18 179.6(3) . . . . ?
C3 C9 C17 C18 -2.9(4) . . . . ?
C5 C7 C19 C27 -2.1(5) . . . . ?
O2 C11 C20 C25 177.3(3) . . . . ?
C10 C11 C20 C25 -0.3(5) . . . . ?
C17 C9 C21 C24 -1.2(5) . . . . ?
C3 C9 C21 C24 -178.7(3) . . . . ?
C17 C9 C21 C26 177.8(3) . . . . ?
C3 C9 C21 C26 0.3(5) . . . . ?
C17 C14 C22 C24 -2.5(5) . . . . ?
C17 C14 C22 C33 178.0(3) . . . . ?
C5 C15 C23 C27 -0.5(5) . . . . ?
C4 C15 C23 C27 178.5(3) . . . . ?
C9 C21 C24 C22 0.3(5) . . . . ?
C26 C21 C24 C22 -178.7(3) . . . . ?
C14 C22 C24 C21 1.5(5) . . . . ?
C33 C22 C24 C21 -179.0(3) . . . . ?
C11 C20 C25 C35 -1.0(6) . . . . ?
C15 C23 C27 C19 0.5(6) . . . . ?
C7 C19 C27 C23 0.8(6) . . . . ?
C29 N3 C28 C31 0.8(5) . . . . ?
Ga1 N3 C28 C31 -177.8(3) . . . . ?
C28 N3 C29 C34 1.8(5) . . . . ?
Ga1 N3 C29 C34 -179.5(3) . . . . ?
N3 C28 C31 C30 -2.6(6) . . . . ?
C34 C30 C31 C28 1.7(7) . . . . ?
C11 C10 C32 C35 -1.1(7) . . . . ?
C1 C10 C32 C35 178.6(4) . . . . ?
C31 C30 C34 C29 0.9(6) . . . . ?
N3 C29 C34 C30 -2.7(6) . . . . ?
C20 C25 C35 C32 1.2(7) . . . . ?
C10 C32 C35 C25 -0.2(8) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.084



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform and pyridine'
####################################################################### 
# 
# 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_A062_a
_database_code_depnum_ccdc_archive 'CCDC 1915401'
loop_
_audit_author_name
_audit_author_address
'Ryota Matsuoka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H33 Ga N4 O2, 3(C5 H5 N)'
_chemical_formula_sum            'C55 H48 Ga N7 O4'
_chemical_formula_weight         940.72

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'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4808(8)
_cell_length_b                   13.7142(12)
_cell_length_c                   35.759(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.458(2)
_cell_angle_gamma                90
_cell_volume                     4635.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.1855
_cell_measurement_theta_max      25.15

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179403
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.142
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13578
_reflns_number_gt                10367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.8174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13578
_refine_ls_number_parameters     609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga01 Ga 0.27648(4) 0.20413(2) 0.64577(2) 0.01852(8) Uani 1 1 d . . . . .
O002 O 0.2540(2) 0.32392(15) 0.61822(6) 0.0220(4) Uani 1 1 d . . . . .
O003 O 0.1526(2) 0.14177(15) 0.60839(6) 0.0217(4) Uani 1 1 d . . . . .
O004 O 0.0403(3) 0.09638(18) 0.54106(6) 0.0302(5) Uani 1 1 d . . . . .
H48 H 0.057956 0.150271 0.551569 0.045 Uiso 1 1 calc R U . . .
O005 O 0.2622(3) 0.42386(18) 0.55553(6) 0.0305(5) Uani 1 1 d . . . . .
H49 H 0.211413 0.377138 0.561592 0.046 Uiso 1 1 calc R U . . .
N006 N 0.3951(3) 0.27226(17) 0.68647(7) 0.0181(5) Uani 1 1 d . . . . .
N007 N 0.4561(3) 0.16874(19) 0.61562(7) 0.0216(5) Uani 1 1 d . . . . .
N008 N 0.0903(3) 0.24075(19) 0.67401(7) 0.0201(5) Uani 1 1 d . . . . .
N009 N 0.2960(3) 0.08022(18) 0.67564(7) 0.0183(5) Uani 1 1 d . . . . .
C20 C 0.3976(3) 0.1342(2) 0.77860(8) 0.0212(6) Uani 1 1 d . . . . .
C00B C 0.4494(3) 0.3630(2) 0.68420(9) 0.0194(6) Uani 1 1 d . . . . .
C00C C 0.4487(3) 0.4170(2) 0.64906(9) 0.0222(6) Uani 1 1 d . . . . .
C00D C 0.1529(3) 0.0471(2) 0.59998(8) 0.0195(6) Uani 1 1 d . . . . .
C00E C 0.5340(3) 0.1185(2) 0.79610(9) 0.0229(6) Uani 1 1 d . . . . .
C00F C 0.3770(3) 0.1513(2) 0.73704(8) 0.0195(6) Uani 1 1 d . . . . .
C00G C 0.3520(3) 0.3931(2) 0.61849(9) 0.0204(6) Uani 1 1 d . . . . .
C00H C 0.5039(3) 0.3943(2) 0.72051(9) 0.0234(6) Uani 1 1 d . . . . .
H17 H 0.549167 0.454735 0.726519 0.028 Uiso 1 1 calc R U . . .
C00I C 0.2520(3) -0.0085(2) 0.66306(8) 0.0189(6) Uani 1 1 d . . . . .
C00J C 0.4788(3) 0.3210(2) 0.74505(9) 0.0211(6) Uani 1 1 d . . . . .
H18 H 0.501566 0.321733 0.771396 0.025 Uiso 1 1 calc R U . . .
C00K C 0.3257(3) 0.0734(2) 0.71444(8) 0.0200(6) Uani 1 1 d . . . . .
C00L C 0.1923(4) -0.1258(2) 0.61128(9) 0.0269(7) Uani 1 1 d . . . . .
H19 H 0.225080 -0.177334 0.627453 0.032 Uiso 1 1 calc R U . . .
N10 N -0.0063(4) 0.3095(3) 0.54772(9) 0.0435(8) Uani 1 1 d . . . . .
C00N C 0.2018(3) -0.0289(2) 0.62426(8) 0.0202(6) Uani 1 1 d . . . . .
C00O C 0.4125(3) 0.2435(2) 0.72401(8) 0.0195(6) Uani 1 1 d . . . . .
C00P C 0.3547(3) 0.4482(2) 0.58517(9) 0.0235(6) Uani 1 1 d . . . . .
C00Q C 0.2804(3) 0.1364(2) 0.80012(9) 0.0216(6) Uani 1 1 d . . . . .
C00R C 0.2979(3) -0.0237(2) 0.72550(9) 0.0229(6) Uani 1 1 d . . . . .
H20 H 0.307913 -0.048563 0.750361 0.027 Uiso 1 1 calc R U . . .
C00S C 0.2998(4) 0.1214(2) 0.83875(9) 0.0248(7) Uani 1 1 d . . . . .
H10 H 0.219941 0.122396 0.853237 0.030 Uiso 1 1 calc R U . . .
C00T C 0.2540(3) -0.0751(2) 0.69379(9) 0.0222(6) Uani 1 1 d . . . . .
H21 H 0.229632 -0.142218 0.692519 0.027 Uiso 1 1 calc R U . . .
C00U C 0.4337(4) 0.1049(2) 0.85656(9) 0.0257(7) Uani 1 1 d . . . . .
C00V C 0.5485(4) 0.1044(2) 0.83489(9) 0.0258(7) Uani 1 1 d . . . . .
H11 H 0.640300 0.094160 0.846820 0.031 Uiso 1 1 calc R U . . .
C00W C 0.0928(3) 0.0227(2) 0.56383(9) 0.0243(6) Uani 1 1 d . . . . .
C00X C 0.1361(4) -0.1471(3) 0.57536(10) 0.0318(8) Uani 1 1 d . . . . .
H22 H 0.131936 -0.212853 0.566954 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.5433(4) 0.4953(2) 0.64561(10) 0.0265(7) Uani 1 1 d . . . . .
H23 H 0.608438 0.511701 0.666193 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.4479(4) 0.5248(3) 0.58243(10) 0.0304(7) Uani 1 1 d . . . . .
H24 H 0.447541 0.561377 0.559865 0.036 Uiso 1 1 calc R U . . .
C010 C 0.4553(4) 0.1897(3) 0.57894(9) 0.0312(8) Uani 1 1 d . . . . .
H37 H 0.372431 0.217646 0.566678 0.037 Uiso 1 1 calc R U . . .
C011 C -0.1226(4) 0.1881(3) 0.69959(10) 0.0304(7) Uani 1 1 d . . . . .
H38 H -0.184046 0.136087 0.704991 0.036 Uiso 1 1 calc R U . . .
C012 C 0.0001(3) 0.1706(2) 0.68225(10) 0.0269(7) Uani 1 1 d . . . . .
H39 H 0.021500 0.105275 0.675870 0.032 Uiso 1 1 calc R U . . .
C013 C 0.1331(3) 0.1569(3) 0.78211(10) 0.0274(7) Uani 1 1 d . . . . .
H1 H 0.066619 0.162422 0.801669 0.041 Uiso 1 1 calc R U . . .
H2 H 0.103619 0.103352 0.765096 0.041 Uiso 1 1 calc R U . . .
H3 H 0.133897 0.218014 0.767955 0.041 Uiso 1 1 calc R U . . .
C014 C 0.6638(4) 0.1169(3) 0.77405(10) 0.0298(7) Uani 1 1 d . . . . .
H4 H 0.700173 0.183329 0.771854 0.045 Uiso 1 1 calc R U . . .
H5 H 0.638688 0.090379 0.748955 0.045 Uiso 1 1 calc R U . . .
H6 H 0.736665 0.075776 0.787040 0.045 Uiso 1 1 calc R U . . .
C015 C 0.0854(4) -0.0723(3) 0.55138(10) 0.0311(8) Uani 1 1 d . . . . .
H25 H 0.046188 -0.086890 0.526752 0.037 Uiso 1 1 calc R U . . .
C016 C 0.6910(4) 0.1086(3) 0.61329(11) 0.0337(8) Uani 1 1 d . . . . .
H40 H 0.771772 0.078933 0.625938 0.040 Uiso 1 1 calc R U . . .
N12 N 0.7370(5) 0.4412(3) 0.80708(11) 0.0547(10) Uani 1 1 d . . . . .
C018 C 0.0586(4) 0.3324(2) 0.68297(10) 0.0288(7) Uani 1 1 d . . . . .
H41 H 0.121593 0.383069 0.677133 0.035 Uiso 1 1 calc R U . . .
C019 C -0.0613(4) 0.3564(3) 0.70031(12) 0.0400(9) Uani 1 1 d . . . . .
H42 H -0.080421 0.422341 0.706315 0.048 Uiso 1 1 calc R U . . .
C01A C -0.0832(4) 0.3250(3) 0.57669(11) 0.0364(8) Uani 1 1 d . . . . .
H27 H -0.051264 0.298049 0.600319 0.044 Uiso 1 1 calc R U . . .
C01B C 0.5691(4) 0.1724(3) 0.55839(10) 0.0366(8) Uani 1 1 d . . . . .
H43 H 0.565027 0.188492 0.532492 0.044 Uiso 1 1 calc R U . . .
C01C C 0.5738(4) 0.1292(3) 0.63231(10) 0.0284(7) Uani 1 1 d . . . . .
H44 H 0.576479 0.114733 0.658336 0.034 Uiso 1 1 calc R U . . .
C01D C 0.5429(4) 0.5483(3) 0.61300(10) 0.0313(8) Uani 1 1 d . . . . .
H26 H 0.607201 0.600881 0.611205 0.038 Uiso 1 1 calc R U . . .
C01E C 0.6902(4) 0.1311(3) 0.57602(11) 0.0342(8) Uani 1 1 d . . . . .
H45 H 0.770704 0.118827 0.562512 0.041 Uiso 1 1 calc R U . . .
C01F C -0.1538(4) 0.2828(3) 0.70886(12) 0.0392(9) Uani 1 1 d . . . . .
H46 H -0.237117 0.297359 0.720900 0.047 Uiso 1 1 calc R U . . .
C01G C 0.4532(5) 0.0883(3) 0.89841(10) 0.0397(9) Uani 1 1 d . . . . .
H7 H 0.471829 0.019008 0.903402 0.060 Uiso 1 1 calc R U . . .
H8 H 0.367152 0.107875 0.909945 0.060 Uiso 1 1 calc R U . . .
H9 H 0.533334 0.127130 0.909036 0.060 Uiso 1 1 calc R U . . .
C01H C 0.6411(4) 0.4138(3) 0.82993(14) 0.0477(11) Uani 1 1 d . . . . .
H12 H 0.547257 0.437287 0.824974 0.057 Uiso 1 1 calc R U . . .
C01I C -0.0528(5) 0.3495(4) 0.51515(12) 0.0528(12) Uani 1 1 d . . . . .
H28 H 0.000325 0.338642 0.494080 0.063 Uiso 1 1 calc R U . . .
C01J C 0.6677(5) 0.3549(4) 0.85968(15) 0.0562(13) Uani 1 1 d . . . . .
H13 H 0.594202 0.338378 0.875156 0.067 Uiso 1 1 calc R U . . .
C01K C -0.1721(5) 0.4049(4) 0.51016(15) 0.0613(14) Uani 1 1 d . . . . .
H29 H -0.199256 0.433598 0.486506 0.074 Uiso 1 1 calc R U . . .
C01L C -0.2055(5) 0.3776(3) 0.57418(14) 0.0511(11) Uani 1 1 d . . . . .
H30 H -0.258051 0.386206 0.595503 0.061 Uiso 1 1 calc R U . . .
N13 N 0.5465(5) 0.7172(4) 0.53545(13) 0.0700(13) Uani 1 1 d . . . . .
C01N C 0.6665(6) 0.7287(4) 0.52068(14) 0.0571(12) Uani 1 1 d . . . . .
H32 H 0.713534 0.671832 0.512949 0.069 Uiso 1 1 calc R U . . .
C01O C 0.8653(5) 0.4061(4) 0.81411(15) 0.0574(13) Uani 1 1 d . . . . .
H14 H 0.936025 0.423895 0.797964 0.069 Uiso 1 1 calc R U . . .
C01P C -0.2518(6) 0.4183(4) 0.53996(16) 0.0656(15) Uani 1 1 d . . . . .
H33 H -0.337103 0.454850 0.537275 0.079 Uiso 1 1 calc R U . . .
C01Q C 0.7280(6) 0.8140(6) 0.51563(15) 0.080(2) Uani 1 1 d . . . . .
H34 H 0.816459 0.817359 0.504922 0.096 Uiso 1 1 calc R U . . .
C01R C 0.8004(7) 0.3191(4) 0.86745(16) 0.0685(15) Uani 1 1 d . . . . .
H15 H 0.821919 0.277919 0.888477 0.082 Uiso 1 1 calc R U . . .
C01S C 0.9024(5) 0.3444(4) 0.84396(18) 0.0660(15) Uani 1 1 d . . . . .
H16 H 0.996177 0.320113 0.848086 0.079 Uiso 1 1 calc R U . . .
C01T C 0.6630(12) 0.8958(5) 0.5259(2) 0.111(3) Uani 1 1 d . . . . .
H35 H 0.703860 0.957825 0.521981 0.133 Uiso 1 1 calc R U . . .
C01U C 0.4826(7) 0.7973(8) 0.54594(16) 0.093(2) Uani 1 1 d . . . . .
H36 H 0.394437 0.790622 0.556599 0.111 Uiso 1 1 calc R U . . .
C21 C 0.5356(13) 0.8884(7) 0.5424(2) 0.128(4) Uani 1 1 d . . . . .
H47 H 0.487910 0.944347 0.550713 0.154 Uiso 1 1 calc R U . . .


_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
Ga01 O003 1.912(2) . ?
Ga01 O002 1.919(2) . ?
Ga01 N006 2.001(2) . ?
Ga01 N009 2.008(2) . ?
Ga01 N007 2.141(3) . ?
Ga01 N008 2.160(3) . ?
O002 C00G 1.327(4) . ?
O003 C00D 1.333(4) . ?
O004 C00W 1.367(4) . ?
O004 H48 0.8400 . ?
O005 C00P 1.364(4) . ?
O005 H49 0.8400 . ?
N006 C00B 1.351(4) . ?
N006 C00O 1.396(4) . ?
N007 C01C 1.338(4) . ?
N007 C010 1.342(4) . ?
N008 C012 1.335(4) . ?
N008 C018 1.337(4) . ?
N009 C00I 1.352(4) . ?
N009 C00K 1.397(4) . ?
C20 C00Q 1.400(4) . ?
C20 C00E 1.409(4) . ?
C20 C00F 1.502(4) . ?
C00B C00H 1.426(4) . ?
C00B C00C 1.458(4) . ?
C00C C00G 1.410(4) . ?
C00C C00Y 1.411(4) . ?
C00D C00W 1.411(4) . ?
C00D C00N 1.412(4) . ?
C00E C00V 1.396(4) . ?
C00E C014 1.512(4) . ?
C00F C00O 1.398(4) . ?
C00F C00K 1.403(4) . ?
C00G C00P 1.413(4) . ?
C00H C00J 1.368(4) . ?
C00H H17 0.9500 . ?
C00I C00T 1.428(4) . ?
C00I C00N 1.458(4) . ?
C00J C00O 1.420(4) . ?
C00J H18 0.9500 . ?
C00K C00R 1.420(4) . ?
C00L C00X 1.383(5) . ?
C00L C00N 1.408(4) . ?
C00L H19 0.9500 . ?
N10 C01A 1.329(5) . ?
N10 C01I 1.331(5) . ?
C00P C00Z 1.380(4) . ?
C00Q C00S 1.395(4) . ?
C00Q C013 1.518(4) . ?
C00R C00T 1.372(4) . ?
C00R H20 0.9500 . ?
C00S C00U 1.394(5) . ?
C00S H10 0.9500 . ?
C00T H21 0.9500 . ?
C00U C00V 1.384(5) . ?
C00U C01G 1.511(5) . ?
C00V H11 0.9500 . ?
C00W C015 1.377(5) . ?
C00X C015 1.398(5) . ?
C00X H22 0.9500 . ?
C00Y C01D 1.373(5) . ?
C00Y H23 0.9500 . ?
C00Z C01D 1.399(5) . ?
C00Z H24 0.9500 . ?
C010 C01B 1.372(5) . ?
C010 H37 0.9500 . ?
C011 C01F 1.378(5) . ?
C011 C012 1.381(5) . ?
C011 H38 0.9500 . ?
C012 H39 0.9500 . ?
C013 H1 0.9800 . ?
C013 H2 0.9800 . ?
C013 H3 0.9800 . ?
C014 H4 0.9800 . ?
C014 H5 0.9800 . ?
C014 H6 0.9800 . ?
C015 H25 0.9500 . ?
C016 C01E 1.367(5) . ?
C016 C01C 1.377(5) . ?
C016 H40 0.9500 . ?
N12 C01O 1.314(6) . ?
N12 C01H 1.323(6) . ?
C018 C019 1.377(5) . ?
C018 H41 0.9500 . ?
C019 C01F 1.387(5) . ?
C019 H42 0.9500 . ?
C01A C01L 1.363(6) . ?
C01A H27 0.9500 . ?
C01B C01E 1.386(5) . ?
C01B H43 0.9500 . ?
C01C H44 0.9500 . ?
C01D H26 0.9500 . ?
C01E H45 0.9500 . ?
C01F H46 0.9500 . ?
C01G H7 0.9800 . ?
C01G H8 0.9800 . ?
C01G H9 0.9800 . ?
C01H C01J 1.344(7) . ?
C01H H12 0.9500 . ?
C01I C01K 1.363(6) . ?
C01I H28 0.9500 . ?
C01J C01R 1.359(8) . ?
C01J H13 0.9500 . ?
C01K C01P 1.365(7) . ?
C01K H29 0.9500 . ?
C01L C01P 1.385(7) . ?
C01L H30 0.9500 . ?
N13 C01N 1.301(6) . ?
N13 C01U 1.322(9) . ?
C01N C01Q 1.326(8) . ?
C01N H32 0.9500 . ?
C01O C01S 1.386(8) . ?
C01O H14 0.9500 . ?
C01P H33 0.9500 . ?
C01Q C01T 1.344(11) . ?
C01Q H34 0.9500 . ?
C01R C01S 1.374(8) . ?
C01R H15 0.9500 . ?
C01S H16 0.9500 . ?
C01T C21 1.388(13) . ?
C01T H35 0.9500 . ?
C01U C21 1.356(12) . ?
C01U H36 0.9500 . ?
C21 H47 0.9500 . ?

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
O003 Ga01 O002 89.21(9) . . ?
O003 Ga01 N006 176.32(10) . . ?
O002 Ga01 N006 90.42(10) . . ?
O003 Ga01 N009 91.12(10) . . ?
O002 Ga01 N009 178.34(10) . . ?
N006 Ga01 N009 89.13(10) . . ?
O003 Ga01 N007 90.91(10) . . ?
O002 Ga01 N007 89.79(10) . . ?
N006 Ga01 N007 92.75(10) . . ?
N009 Ga01 N007 91.83(10) . . ?
O003 Ga01 N008 87.19(10) . . ?
O002 Ga01 N008 88.79(10) . . ?
N006 Ga01 N008 89.14(10) . . ?
N009 Ga01 N008 89.60(10) . . ?
N007 Ga01 N008 177.64(10) . . ?
C00G O002 Ga01 123.94(19) . . ?
C00D O003 Ga01 125.57(19) . . ?
C00W O004 H48 109.5 . . ?
C00P O005 H49 109.5 . . ?
C00B N006 C00O 107.5(2) . . ?
C00B N006 Ga01 125.5(2) . . ?
C00O N006 Ga01 125.82(19) . . ?
C01C N007 C010 117.6(3) . . ?
C01C N007 Ga01 122.4(2) . . ?
C010 N007 Ga01 120.0(2) . . ?
C012 N008 C018 117.7(3) . . ?
C012 N008 Ga01 119.7(2) . . ?
C018 N008 Ga01 122.5(2) . . ?
C00I N009 C00K 107.7(2) . . ?
C00I N009 Ga01 124.8(2) . . ?
C00K N009 Ga01 126.0(2) . . ?
C00Q C20 C00E 120.0(3) . . ?
C00Q C20 C00F 119.5(3) . . ?
C00E C20 C00F 120.5(3) . . ?
N006 C00B C00H 109.6(3) . . ?
N006 C00B C00C 122.9(3) . . ?
C00H C00B C00C 127.5(3) . . ?
C00G C00C C00Y 119.3(3) . . ?
C00G C00C C00B 120.6(3) . . ?
C00Y C00C C00B 120.1(3) . . ?
O003 C00D C00W 115.4(3) . . ?
O003 C00D C00N 125.9(3) . . ?
C00W C00D C00N 118.6(3) . . ?
C00V C00E C20 118.6(3) . . ?
C00V C00E C014 119.7(3) . . ?
C20 C00E C014 121.8(3) . . ?
C00O C00F C00K 125.3(3) . . ?
C00O C00F C20 117.0(3) . . ?
C00K C00F C20 117.6(3) . . ?
O002 C00G C00C 125.8(3) . . ?
O002 C00G C00P 115.8(3) . . ?
C00C C00G C00P 118.4(3) . . ?
C00J C00H C00B 107.1(3) . . ?
C00J C00H H17 126.5 . . ?
C00B C00H H17 126.5 . . ?
N009 C00I C00T 109.5(3) . . ?
N009 C00I C00N 124.0(3) . . ?
C00T C00I C00N 126.4(3) . . ?
C00H C00J C00O 107.6(3) . . ?
C00H C00J H18 126.2 . . ?
C00O C00J H18 126.2 . . ?
N009 C00K C00F 123.7(3) . . ?
N009 C00K C00R 108.2(3) . . ?
C00F C00K C00R 128.1(3) . . ?
C00X C00L C00N 121.1(3) . . ?
C00X C00L H19 119.5 . . ?
C00N C00L H19 119.5 . . ?
C01A N10 C01I 116.8(4) . . ?
C00L C00N C00D 119.0(3) . . ?
C00L C00N C00I 120.2(3) . . ?
C00D C00N C00I 120.7(3) . . ?
N006 C00O C00F 124.2(3) . . ?
N006 C00O C00J 108.2(3) . . ?
C00F C00O C00J 127.5(3) . . ?
O005 C00P C00Z 120.5(3) . . ?
O005 C00P C00G 118.1(3) . . ?
C00Z C00P C00G 121.4(3) . . ?
C00S C00Q C20 119.5(3) . . ?
C00S C00Q C013 119.5(3) . . ?
C20 C00Q C013 121.0(3) . . ?
C00T C00R C00K 107.6(3) . . ?
C00T C00R H20 126.2 . . ?
C00K C00R H20 126.2 . . ?
C00U C00S C00Q 121.4(3) . . ?
C00U C00S H10 119.3 . . ?
C00Q C00S H10 119.3 . . ?
C00R C00T C00I 107.0(3) . . ?
C00R C00T H21 126.5 . . ?
C00I C00T H21 126.5 . . ?
C00V C00U C00S 118.2(3) . . ?
C00V C00U C01G 120.8(3) . . ?
C00S C00U C01G 120.9(3) . . ?
C00U C00V C00E 122.3(3) . . ?
C00U C00V H11 118.8 . . ?
C00E C00V H11 118.8 . . ?
O004 C00W C015 120.0(3) . . ?
O004 C00W C00D 118.2(3) . . ?
C015 C00W C00D 121.8(3) . . ?
C00L C00X C015 120.2(3) . . ?
C00L C00X H22 119.9 . . ?
C015 C00X H22 119.9 . . ?
C01D C00Y C00C 121.1(3) . . ?
C01D C00Y H23 119.4 . . ?
C00C C00Y H23 119.4 . . ?
C00P C00Z C01D 119.7(3) . . ?
C00P C00Z H24 120.1 . . ?
C01D C00Z H24 120.1 . . ?
N007 C010 C01B 122.8(3) . . ?
N007 C010 H37 118.6 . . ?
C01B C010 H37 118.6 . . ?
C01F C011 C012 118.4(3) . . ?
C01F C011 H38 120.8 . . ?
C012 C011 H38 120.8 . . ?
N008 C012 C011 123.4(3) . . ?
N008 C012 H39 118.3 . . ?
C011 C012 H39 118.3 . . ?
C00Q C013 H1 109.5 . . ?
C00Q C013 H2 109.5 . . ?
H1 C013 H2 109.5 . . ?
C00Q C013 H3 109.5 . . ?
H1 C013 H3 109.5 . . ?
H2 C013 H3 109.5 . . ?
C00E C014 H4 109.5 . . ?
C00E C014 H5 109.5 . . ?
H4 C014 H5 109.5 . . ?
C00E C014 H6 109.5 . . ?
H4 C014 H6 109.5 . . ?
H5 C014 H6 109.5 . . ?
C00W C015 C00X 119.3(3) . . ?
C00W C015 H25 120.4 . . ?
C00X C015 H25 120.4 . . ?
C01E C016 C01C 119.4(3) . . ?
C01E C016 H40 120.3 . . ?
C01C C016 H40 120.3 . . ?
C01O N12 C01H 116.6(4) . . ?
N008 C018 C019 122.8(3) . . ?
N008 C018 H41 118.6 . . ?
C019 C018 H41 118.6 . . ?
C018 C019 C01F 118.9(3) . . ?
C018 C019 H42 120.5 . . ?
C01F C019 H42 120.5 . . ?
N10 C01A C01L 123.3(4) . . ?
N10 C01A H27 118.4 . . ?
C01L C01A H27 118.4 . . ?
C010 C01B C01E 119.0(3) . . ?
C010 C01B H43 120.5 . . ?
C01E C01B H43 120.5 . . ?
N007 C01C C016 122.7(3) . . ?
N007 C01C H44 118.7 . . ?
C016 C01C H44 118.7 . . ?
C00Y C01D C00Z 120.1(3) . . ?
C00Y C01D H26 120.0 . . ?
C00Z C01D H26 120.0 . . ?
C016 C01E C01B 118.5(3) . . ?
C016 C01E H45 120.7 . . ?
C01B C01E H45 120.7 . . ?
C011 C01F C019 118.8(3) . . ?
C011 C01F H46 120.6 . . ?
C019 C01F H46 120.6 . . ?
C00U C01G H7 109.5 . . ?
C00U C01G H8 109.5 . . ?
H7 C01G H8 109.5 . . ?
C00U C01G H9 109.5 . . ?
H7 C01G H9 109.5 . . ?
H8 C01G H9 109.5 . . ?
N12 C01H C01J 124.3(4) . . ?
N12 C01H H12 117.8 . . ?
C01J C01H H12 117.8 . . ?
N10 C01I C01K 124.0(4) . . ?
N10 C01I H28 118.0 . . ?
C01K C01I H28 118.0 . . ?
C01H C01J C01R 119.5(5) . . ?
C01H C01J H13 120.3 . . ?
C01R C01J H13 120.3 . . ?
C01I C01K C01P 118.5(4) . . ?
C01I C01K H29 120.8 . . ?
C01P C01K H29 120.8 . . ?
C01A C01L C01P 118.7(4) . . ?
C01A C01L H30 120.6 . . ?
C01P C01L H30 120.6 . . ?
C01N N13 C01U 116.7(5) . . ?
N13 C01N C01Q 124.7(6) . . ?
N13 C01N H32 117.6 . . ?
C01Q C01N H32 117.6 . . ?
N12 C01O C01S 123.1(5) . . ?
N12 C01O H14 118.4 . . ?
C01S C01O H14 118.4 . . ?
C01K C01P C01L 118.6(4) . . ?
C01K C01P H33 120.7 . . ?
C01L C01P H33 120.7 . . ?
C01N C01Q C01T 118.9(6) . . ?
C01N C01Q H34 120.5 . . ?
C01T C01Q H34 120.5 . . ?
C01J C01R C01S 118.0(5) . . ?
C01J C01R H15 121.0 . . ?
C01S C01R H15 121.0 . . ?
C01R C01S C01O 118.4(5) . . ?
C01R C01S H16 120.8 . . ?
C01O C01S H16 120.8 . . ?
C01Q C01T C21 119.2(7) . . ?
C01Q C01T H35 120.4 . . ?
C21 C01T H35 120.4 . . ?
N13 C01U C21 123.9(6) . . ?
N13 C01U H36 118.1 . . ?
C21 C01U H36 118.1 . . ?
C01U C21 C01T 116.6(6) . . ?
C01U C21 H47 121.7 . . ?
C01T C21 H47 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00O N006 C00B C00H 0.4(3) . . . . ?
Ga01 N006 C00B C00H 168.7(2) . . . . ?
C00O N006 C00B C00C -179.5(3) . . . . ?
Ga01 N006 C00B C00C -11.1(4) . . . . ?
N006 C00B C00C C00G 21.6(5) . . . . ?
C00H C00B C00C C00G -158.2(3) . . . . ?
N006 C00B C00C C00Y -159.7(3) . . . . ?
C00H C00B C00C C00Y 20.4(5) . . . . ?
Ga01 O003 C00D C00W -157.5(2) . . . . ?
Ga01 O003 C00D C00N 25.2(4) . . . . ?
C00Q C20 C00E C00V 0.6(5) . . . . ?
C00F C20 C00E C00V 179.0(3) . . . . ?
C00Q C20 C00E C014 -179.2(3) . . . . ?
C00F C20 C00E C014 -0.8(5) . . . . ?
C00Q C20 C00F C00O 102.1(3) . . . . ?
C00E C20 C00F C00O -76.3(4) . . . . ?
C00Q C20 C00F C00K -78.8(4) . . . . ?
C00E C20 C00F C00K 102.8(3) . . . . ?
Ga01 O002 C00G C00C -32.9(4) . . . . ?
Ga01 O002 C00G C00P 148.9(2) . . . . ?
C00Y C00C C00G O002 -177.4(3) . . . . ?
C00B C00C C00G O002 1.2(5) . . . . ?
C00Y C00C C00G C00P 0.8(4) . . . . ?
C00B C00C C00G C00P 179.4(3) . . . . ?
N006 C00B C00H C00J -1.2(3) . . . . ?
C00C C00B C00H C00J 178.7(3) . . . . ?
C00K N009 C00I C00T -0.7(3) . . . . ?
Ga01 N009 C00I C00T -167.4(2) . . . . ?
C00K N009 C00I C00N 175.6(3) . . . . ?
Ga01 N009 C00I C00N 8.8(4) . . . . ?
C00B C00H C00J C00O 1.5(3) . . . . ?
C00I N009 C00K C00F 178.6(3) . . . . ?
Ga01 N009 C00K C00F -14.8(4) . . . . ?
C00I N009 C00K C00R -0.1(3) . . . . ?
Ga01 N009 C00K C00R 166.5(2) . . . . ?
C00O C00F C00K N009 -3.7(5) . . . . ?
C20 C00F C00K N009 177.3(3) . . . . ?
C00O C00F C00K C00R 174.8(3) . . . . ?
C20 C00F C00K C00R -4.3(5) . . . . ?
C00X C00L C00N C00D 0.0(5) . . . . ?
C00X C00L C00N C00I 175.6(3) . . . . ?
O003 C00D C00N C00L 178.8(3) . . . . ?
C00W C00D C00N C00L 1.6(4) . . . . ?
O003 C00D C00N C00I 3.2(5) . . . . ?
C00W C00D C00N C00I -174.0(3) . . . . ?
N009 C00I C00N C00L 163.7(3) . . . . ?
C00T C00I C00N C00L -20.7(5) . . . . ?
N009 C00I C00N C00D -20.7(4) . . . . ?
C00T C00I C00N C00D 154.9(3) . . . . ?
C00B N006 C00O C00F -175.9(3) . . . . ?
Ga01 N006 C00O C00F 15.7(4) . . . . ?
C00B N006 C00O C00J 0.6(3) . . . . ?
Ga01 N006 C00O C00J -167.8(2) . . . . ?
C00K C00F C00O N006 3.2(5) . . . . ?
C20 C00F C00O N006 -177.7(3) . . . . ?
C00K C00F C00O C00J -172.6(3) . . . . ?
C20 C00F C00O C00J 6.5(5) . . . . ?
C00H C00J C00O N006 -1.3(3) . . . . ?
C00H C00J C00O C00F 175.0(3) . . . . ?
O002 C00G C00P O005 -2.6(4) . . . . ?
C00C C00G C00P O005 179.1(3) . . . . ?
O002 C00G C00P C00Z 177.4(3) . . . . ?
C00C C00G C00P C00Z -1.0(5) . . . . ?
C00E C20 C00Q C00S -1.0(5) . . . . ?
C00F C20 C00Q C00S -179.4(3) . . . . ?
C00E C20 C00Q C013 177.8(3) . . . . ?
C00F C20 C00Q C013 -0.7(4) . . . . ?
N009 C00K C00R C00T 0.8(3) . . . . ?
C00F C00K C00R C00T -177.8(3) . . . . ?
C20 C00Q C00S C00U 0.5(5) . . . . ?
C013 C00Q C00S C00U -178.3(3) . . . . ?
C00K C00R C00T C00I -1.2(3) . . . . ?
N009 C00I C00T C00R 1.2(3) . . . . ?
C00N C00I C00T C00R -175.0(3) . . . . ?
C00Q C00S C00U C00V 0.4(5) . . . . ?
C00Q C00S C00U C01G -179.7(3) . . . . ?
C00S C00U C00V C00E -0.8(5) . . . . ?
C01G C00U C00V C00E 179.3(3) . . . . ?
C20 C00E C00V C00U 0.3(5) . . . . ?
C014 C00E C00V C00U -179.8(3) . . . . ?
O003 C00D C00W O004 -0.2(4) . . . . ?
C00N C00D C00W O004 177.3(3) . . . . ?
O003 C00D C00W C015 -179.7(3) . . . . ?
C00N C00D C00W C015 -2.3(5) . . . . ?
C00N C00L C00X C015 -1.0(5) . . . . ?
C00G C00C C00Y C01D -0.2(5) . . . . ?
C00B C00C C00Y C01D -178.9(3) . . . . ?
O005 C00P C00Z C01D -179.5(3) . . . . ?
C00G C00P C00Z C01D 0.6(5) . . . . ?
C01C N007 C010 C01B -0.2(5) . . . . ?
Ga01 N007 C010 C01B 177.3(3) . . . . ?
C018 N008 C012 C011 -0.3(5) . . . . ?
Ga01 N008 C012 C011 -178.7(3) . . . . ?
C01F C011 C012 N008 0.0(6) . . . . ?
O004 C00W C015 C00X -178.3(3) . . . . ?
C00D C00W C015 C00X 1.3(5) . . . . ?
C00L C00X C015 C00W 0.4(6) . . . . ?
C012 N008 C018 C019 0.4(5) . . . . ?
Ga01 N008 C018 C019 178.7(3) . . . . ?
N008 C018 C019 C01F -0.1(6) . . . . ?
C01I N10 C01A C01L 0.9(7) . . . . ?
N007 C010 C01B C01E 0.3(6) . . . . ?
C010 N007 C01C C016 -0.8(5) . . . . ?
Ga01 N007 C01C C016 -178.3(3) . . . . ?
C01E C016 C01C N007 1.6(6) . . . . ?
C00C C00Y C01D C00Z -0.2(5) . . . . ?
C00P C00Z C01D C00Y 0.0(5) . . . . ?
C01C C016 C01E C01B -1.4(6) . . . . ?
C010 C01B C01E C016 0.4(6) . . . . ?
C012 C011 C01F C019 0.3(6) . . . . ?
C018 C019 C01F C011 -0.2(6) . . . . ?
C01O N12 C01H C01J 1.3(7) . . . . ?
C01A N10 C01I C01K 0.6(8) . . . . ?
N12 C01H C01J C01R -0.6(7) . . . . ?
N10 C01I C01K C01P -2.1(9) . . . . ?
N10 C01A C01L C01P -0.9(7) . . . . ?
C01U N13 C01N C01Q 0.2(9) . . . . ?
C01H N12 C01O C01S -0.8(7) . . . . ?
C01I C01K C01P C01L 2.0(9) . . . . ?
C01A C01L C01P C01K -0.6(8) . . . . ?
N13 C01N C01Q C01T -0.7(9) . . . . ?
C01H C01J C01R C01S -0.7(8) . . . . ?
C01J C01R C01S C01O 1.1(8) . . . . ?
N12 C01O C01S C01R -0.4(8) . . . . ?
C01N C01Q C01T C21 1.6(10) . . . . ?
C01N N13 C01U C21 -0.5(10) . . . . ?
N13 C01U C21 C01T 1.4(11) . . . . ?
C01Q C01T C21 C01U -1.9(12) . . . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.084



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, pyridine, and hexane'
####################################################################### 
# 
# 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_a043
_database_code_depnum_ccdc_archive 'CCDC 1935885'
loop_
_audit_author_name
_audit_author_address
'Ryota Matsuoka'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-06-22 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C33 H33 In N2 O6), 0.5(C5 H12), C H4 O, H2 O'
_chemical_formula_sum            'C102.50 H111 In3 N6 O20'
_chemical_formula_weight         2091.43

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'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5815(10)
_cell_length_b                   14.0146(10)
_cell_length_c                   25.346(2)
_cell_angle_alpha                80.911(2)
_cell_angle_beta                 86.459(2)
_cell_angle_gamma                82.244(2)
_cell_volume                     4716.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      30.461

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.802
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119252
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19233
_reflns_number_gt                15928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+45.3768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19233
_refine_ls_number_parameters     1265
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.29366(3) 0.67874(3) 0.75149(2) 0.01665(9) Uani 1 1 d D . . . .
In02 In 0.57190(3) 0.36710(3) 0.56405(2) 0.01538(9) Uani 1 1 d . . . . .
In03 In 0.44447(3) 0.40057(3) 0.87294(2) 0.01682(9) Uani 1 1 d . . . . .
O004 O 0.2576(3) 0.5379(3) 0.75205(16) 0.0208(8) Uani 1 1 d . . . . .
O005 O 0.4805(3) 0.5374(3) 0.88259(16) 0.0204(8) Uani 1 1 d . . . . .
O006 O 0.2947(3) 0.6467(3) 0.84028(15) 0.0203(8) Uani 1 1 d D . . . .
H117 H 0.263(4) 0.600(3) 0.8495(19) 0.031 Uiso 1 1 d D U . . .
H116 H 0.349(2) 0.635(4) 0.8533(19) 0.031 Uiso 1 1 d D U . . .
O007 O 0.4401(3) 0.4427(3) 0.78408(15) 0.0197(8) Uani 1 1 d D . . . .
H83 H 0.460(4) 0.496(3) 0.773(3) 0.030 Uiso 1 1 d D U . . .
H82 H 0.381(2) 0.449(4) 0.776(3) 0.030 Uiso 1 1 d D U . . .
O008 O 0.6050(3) 0.5094(3) 0.55800(16) 0.0204(8) Uani 1 1 d . . . . .
O009 O 0.5718(3) 0.3902(3) 0.47551(15) 0.0187(8) Uani 1 1 d D . . . .
H85 H 0.604(4) 0.435(3) 0.463(2) 0.028 Uiso 1 1 d D U . . .
H84 H 0.517(2) 0.402(4) 0.461(2) 0.028 Uiso 1 1 d D U . . .
O00A O 0.4196(3) 0.4099(3) 0.57119(16) 0.0194(8) Uani 1 1 d . . . . .
O00B O 0.4465(3) 0.6389(3) 0.75309(15) 0.0169(8) Uani 1 1 d . . . . .
O00C O 0.2919(3) 0.4436(3) 0.87831(17) 0.0231(9) Uani 1 1 d . . . . .
O00D O 0.5966(3) 0.6916(3) 0.55830(17) 0.0241(9) Uani 1 1 d . . . . .
O00E O 0.4735(3) 0.7218(3) 0.86941(17) 0.0252(9) Uani 1 1 d . . . . .
O00F O 0.2512(3) 0.5091(3) 0.56545(17) 0.0242(9) Uani 1 1 d . . . . .
O00G O 0.2715(3) 0.3653(3) 0.73042(18) 0.0274(9) Uani 1 1 d . . . . .
O00H O 0.6147(3) 0.5453(3) 0.73236(17) 0.0257(9) Uani 1 1 d . . . . .
O00I O 0.3092(3) 0.6776(3) 0.66141(17) 0.0268(9) Uani 1 1 d D . . . .
H88 H 0.334(4) 0.6230(12) 0.658(2) 0.040 Uiso 1 1 d D U . . .
O00J O 0.5714(3) 0.3687(3) 0.65608(17) 0.0260(9) Uani 1 1 d D . . . .
H00J H 0.515(2) 0.398(3) 0.658(2) 0.039 Uiso 1 1 d D U . . .
N1 N 0.7250(3) 0.3171(3) 0.56877(18) 0.0147(9) Uani 1 1 d . . . . .
N2 N 0.5397(3) 0.2207(3) 0.57153(17) 0.0138(9) Uani 1 1 d . . . . .
N3 N 0.5997(3) 0.3503(3) 0.87015(17) 0.0162(9) Uani 1 1 d . . . . .
O00N O 0.3969(4) 0.4938(3) 0.66133(18) 0.0316(10) Uani 1 1 d D . . . .
H114 H 0.386(6) 0.473(5) 0.6332(15) 0.047 Uiso 1 1 d D U . . .
H113 H 0.366(5) 0.461(5) 0.6861(17) 0.047 Uiso 1 1 d D U . . .
O00O O 0.4466(3) 0.3635(3) 0.96231(16) 0.0289(10) Uani 1 1 d D . . . .
H00O H 0.483(4) 0.387(5) 0.9803(15) 0.043 Uiso 1 1 d D U . . .
N00P N 0.3228(3) 0.8268(3) 0.74578(18) 0.0162(9) Uani 1 1 d . . . . .
N4 N 0.4118(3) 0.2554(3) 0.87034(18) 0.0185(10) Uani 1 1 d . . . . .
N00R N 0.1386(3) 0.7303(3) 0.74677(19) 0.0207(10) Uani 1 1 d . . . . .
O10 O 0.1234(3) 0.5440(3) 0.8730(2) 0.0364(11) Uani 1 1 d . . . . .
O11 O 0.5816(4) 0.4121(5) 1.0169(2) 0.0493(14) Uani 1 1 d D . . . .
C00U C 0.5686(4) 0.5698(4) 0.8697(2) 0.0161(11) Uani 1 1 d . . . . .
C00V C 0.3549(4) 0.2541(4) 0.5733(2) 0.0187(11) Uani 1 1 d . . . . .
C00W C 0.5850(4) 0.1718(4) 0.8822(2) 0.0209(12) Uani 1 1 d . . . . .
C00X C 0.5177(4) 0.6948(4) 0.7366(2) 0.0169(11) Uani 1 1 d . . . . .
C00Y C 0.5669(4) 0.6733(4) 0.8630(2) 0.0175(11) Uani 1 1 d . . . . .
C00Z C 0.4121(4) 0.8587(4) 0.7388(2) 0.0172(11) Uani 1 1 d . . . . .
C010 C 0.2280(5) 0.2937(4) 0.8654(2) 0.0255(13) Uani 1 1 d . . . . .
C011 C 0.6734(4) 0.4043(4) 0.8714(2) 0.0179(11) Uani 1 1 d . . . . .
C012 C 0.5614(4) 0.0547(4) 0.5826(2) 0.0234(12) Uani 1 1 d . . . . .
H1 H 0.591535 -0.011073 0.586054 0.028 Uiso 1 1 calc R U . . .
C013 C 0.6606(4) 0.5111(4) 0.8642(2) 0.0173(11) Uani 1 1 d . . . . .
C014 C 0.6119(4) 0.1388(4) 0.5746(2) 0.0169(11) Uani 1 1 d . . . . .
C015 C 0.6892(4) 0.6395(4) 0.5669(2) 0.0206(12) Uani 1 1 d . . . . .
C016 C 0.6907(4) 0.5382(4) 0.5656(2) 0.0175(11) Uani 1 1 d . . . . .
C017 C 0.5060(4) 0.7982(4) 0.7294(2) 0.0195(11) Uani 1 1 d . . . . .
C018 C 0.2499(4) 0.9064(4) 0.7509(2) 0.0208(12) Uani 1 1 d . . . . .
C019 C 0.7155(4) 0.1412(4) 0.5713(2) 0.0162(11) Uani 1 1 d . . . . .
C01A C 0.2997(5) 0.9900(4) 0.7484(3) 0.0274(13) Uani 1 1 d . . . . .
H2 H 0.269638 1.054163 0.751689 0.033 Uiso 1 1 calc R U . . .
C01B C 0.1471(4) 0.9035(4) 0.7543(2) 0.0208(12) Uani 1 1 d . . . . .
C01C C 0.4492(4) 0.1898(4) 0.5769(2) 0.0177(11) Uani 1 1 d . . . . .
C01D C 0.6391(4) 0.2522(4) 0.8792(2) 0.0197(11) Uani 1 1 d . . . . .
C01E C 0.7833(4) 0.4773(4) 0.5719(2) 0.0195(11) Uani 1 1 d . . . . .
C01F C 0.3221(4) 0.2276(4) 0.8690(2) 0.0199(11) Uani 1 1 d . . . . .
C01G C 0.3453(4) 0.3563(4) 0.5703(2) 0.0165(11) Uani 1 1 d . . . . .
C01H C -0.0568(5) 1.1664(4) 0.7519(3) 0.0267(13) Uani 1 1 d . . . . .
C01I C 0.4828(4) 0.1730(4) 0.8763(2) 0.0201(11) Uani 1 1 d . . . . .
C01J C 0.7676(4) 0.2209(4) 0.5686(2) 0.0171(11) Uani 1 1 d . . . . .
C01K C 0.3327(5) 0.1234(4) 0.8726(3) 0.0275(13) Uani 1 1 d . . . . .
H3 H 0.280770 0.084579 0.871733 0.033 Uiso 1 1 calc R U . . .
C01L C 0.2492(4) 0.4110(4) 0.5672(2) 0.0199(11) Uani 1 1 d . . . . .
C01M C 0.6126(4) 0.6446(4) 0.7245(2) 0.0209(12) Uani 1 1 d . . . . .
C01N C 0.6442(5) 0.0726(4) 0.8967(2) 0.0249(13) Uani 1 1 d . . . . .
C01O C 0.7809(4) 0.0456(4) 0.5716(2) 0.0199(11) Uani 1 1 d . . . . .
C01P C 0.7980(4) 0.3733(4) 0.5699(2) 0.0190(11) Uani 1 1 d . . . . .
C01Q C 0.7432(4) 0.2480(4) 0.8860(2) 0.0253(13) Uani 1 1 d . . . . .
H4 H 0.789195 0.190517 0.893093 0.030 Uiso 1 1 calc R U . . .
C01R C 0.7648(4) 0.3419(4) 0.8804(2) 0.0245(13) Uani 1 1 d . . . . .
H5 H 0.828514 0.361751 0.882177 0.029 Uiso 1 1 calc R U . . .
C01S C -0.0099(4) 0.8249(4) 0.7528(3) 0.0278(14) Uani 1 1 d . . . . .
H6 H -0.058875 0.878722 0.757004 0.033 Uiso 1 1 calc R U . . .
C01T C 0.0661(4) 0.6768(4) 0.7412(2) 0.0233(12) Uani 1 1 d . . . . .
C01U C 0.4610(5) 0.0862(4) 0.5844(3) 0.0254(13) Uani 1 1 d . . . . .
H7 H 0.409126 0.046053 0.589717 0.030 Uiso 1 1 calc R U . . .
C01V C -0.0270(4) 0.7353(5) 0.7456(3) 0.0293(14) Uani 1 1 d . . . . .
H8 H -0.090482 0.714772 0.743846 0.035 Uiso 1 1 calc R U . . .
C01W C 0.6913(5) 0.0224(4) 0.8574(2) 0.0262(13) Uani 1 1 d . . . . .
C01X C 0.0820(5) 0.5757(4) 0.7300(3) 0.0264(13) Uani 1 1 d . . . . .
C01Y C 0.8077(5) 0.0091(4) 0.5233(3) 0.0268(13) Uani 1 1 d . . . . .
C01Z C 0.0812(4) 0.9983(4) 0.7549(2) 0.0228(12) Uani 1 1 d . . . . .
C020 C 0.8236(4) -0.0014(4) 0.6192(2) 0.0228(12) Uani 1 1 d . . . . .
C021 C 0.0954(4) 0.8239(4) 0.7530(2) 0.0217(12) Uani 1 1 d . . . . .
C022 C 0.4313(5) 0.0908(4) 0.8775(2) 0.0273(13) Uani 1 1 d . . . . .
H9 H 0.460521 0.024745 0.881132 0.033 Uiso 1 1 calc R U . . .
C023 C 0.2662(5) 0.2113(5) 0.5715(3) 0.0299(14) Uani 1 1 d . . . . .
H13 H 0.270570 0.142766 0.572864 0.036 Uiso 1 1 calc R U . . .
C024 C 0.8916(4) 0.3130(4) 0.5701(3) 0.0269(13) Uani 1 1 d . . . . .
H10 H 0.955169 0.333775 0.571038 0.032 Uiso 1 1 calc R U . . .
C025 C 0.5891(4) 0.8466(4) 0.7119(2) 0.0257(13) Uani 1 1 d . . . . .
H14 H 0.581969 0.915778 0.707245 0.031 Uiso 1 1 calc R U . . .
C026 C 0.8730(4) 0.2196(4) 0.5685(3) 0.0256(13) Uani 1 1 d . . . . .
H11 H 0.921384 0.164205 0.567483 0.031 Uiso 1 1 calc R U . . .
C027 C 0.5879(5) 0.7934(4) 0.5590(3) 0.0284(14) Uani 1 1 d . . . . .
H64 H 0.606649 0.805266 0.593934 0.043 Uiso 1 1 calc R U . . .
H65 H 0.519007 0.822303 0.552758 0.043 Uiso 1 1 calc R U . . .
H66 H 0.632052 0.823035 0.530924 0.043 Uiso 1 1 calc R U . . .
C028 C 0.7450(5) 0.6590(4) 0.8460(3) 0.0302(15) Uani 1 1 d . . . . .
H15 H 0.804604 0.688144 0.838947 0.036 Uiso 1 1 calc R U . . .
C029 C 0.7515(5) -0.0653(5) 0.8725(3) 0.0321(15) Uani 1 1 d . . . . .
H31 H 0.785307 -0.099003 0.845656 0.038 Uiso 1 1 calc R U . . .
C02A C 0.1238(4) 0.4494(5) 0.8677(3) 0.0283(14) Uani 1 1 d . . . . .
C02B C 0.9303(5) -0.1117(4) 0.5684(3) 0.0348(17) Uani 1 1 d . . . . .
C02C C 0.1741(4) 0.5139(4) 0.7359(2) 0.0218(12) Uani 1 1 d . . . . .
C02D C 0.3983(5) 0.9610(4) 0.7405(3) 0.0279(14) Uani 1 1 d . . . . .
H12 H 0.449509 1.001926 0.736807 0.033 Uiso 1 1 calc R U . . .
C02E C 0.2186(4) 0.3943(4) 0.8705(2) 0.0224(12) Uani 1 1 d . . . . .
C02F C 0.8983(4) -0.0812(4) 0.6171(3) 0.0301(14) Uani 1 1 d . . . . .
H32 H 0.927194 -0.114522 0.649161 0.036 Uiso 1 1 calc R U . . .
C02G C 0.7466(4) 0.5589(4) 0.8514(2) 0.0250(13) Uani 1 1 d . . . . .
H16 H 0.808505 0.520240 0.846395 0.030 Uiso 1 1 calc R U . . .
C02H C 0.7082(4) 0.4885(5) 0.7239(3) 0.0292(14) Uani 1 1 d . . . . .
H67 H 0.730830 0.503234 0.686350 0.044 Uiso 1 1 calc R U . . .
H68 H 0.700728 0.419084 0.732493 0.044 Uiso 1 1 calc R U . . .
H69 H 0.757193 0.504112 0.746931 0.044 Uiso 1 1 calc R U . . .
C02I C -0.0075(5) 1.1421(4) 0.7056(3) 0.0278(13) Uani 1 1 d . . . . .
H33 H -0.021013 1.183410 0.672734 0.033 Uiso 1 1 calc R U . . .
C02J C 0.0616(4) 1.0590(4) 0.7057(3) 0.0244(13) Uani 1 1 d . . . . .
C02K C 0.0012(5) 0.5386(5) 0.7118(3) 0.0358(16) Uani 1 1 d . . . . .
H17 H -0.060357 0.579477 0.707309 0.043 Uiso 1 1 calc R U . . .
C02L C 0.6522(5) 0.7166(4) 0.8512(2) 0.0252(13) Uani 1 1 d . . . . .
H18 H 0.648701 0.785543 0.846393 0.030 Uiso 1 1 calc R U . . .
C02M C 0.7630(5) -0.1043(5) 0.9257(3) 0.0340(15) Uani 1 1 d . . . . .
C02N C 0.1658(5) 0.3662(5) 0.5658(3) 0.0321(15) Uani 1 1 d . . . . .
H19 H 0.102046 0.403679 0.563437 0.039 Uiso 1 1 calc R U . . .
C02O C -0.0361(5) 1.1074(5) 0.7995(3) 0.0336(15) Uani 1 1 d . . . . .
H34 H -0.069523 1.124027 0.831469 0.040 Uiso 1 1 calc R U . . .
C02P C 0.0979(5) 0.3840(5) 0.7061(3) 0.0354(16) Uani 1 1 d . . . . .
H20 H 0.103120 0.319525 0.698124 0.042 Uiso 1 1 calc R U . . .
C02Q C 0.8832(5) -0.0688(5) 0.5229(3) 0.0354(16) Uani 1 1 d . . . . .
H35 H 0.902455 -0.092565 0.490189 0.042 Uiso 1 1 calc R U . . .
C02R C 0.1790(5) 0.4178(4) 0.7237(2) 0.0264(13) Uani 1 1 d . . . . .
C02S C 0.2802(6) 0.2636(5) 0.7250(3) 0.0359(16) Uani 1 1 d . . . . .
H70 H 0.229868 0.232417 0.748568 0.054 Uiso 1 1 calc R U . . .
H71 H 0.346593 0.231849 0.735045 0.054 Uiso 1 1 calc R U . . .
H72 H 0.269864 0.257308 0.687881 0.054 Uiso 1 1 calc R U . . .
C02T C 0.6929(4) 0.6935(5) 0.7070(2) 0.0275(13) Uani 1 1 d . . . . .
H21 H 0.755453 0.658498 0.698887 0.033 Uiso 1 1 calc R U . . .
C02U C 0.4670(5) 0.8243(4) 0.8719(3) 0.0286(14) Uani 1 1 d . . . . .
H73 H 0.507588 0.834387 0.900689 0.043 Uiso 1 1 calc R U . . .
H74 H 0.397552 0.850346 0.878902 0.043 Uiso 1 1 calc R U . . .
H75 H 0.491359 0.858135 0.837737 0.043 Uiso 1 1 calc R U . . .
C02V C 0.1574(4) 0.5687(5) 0.5713(3) 0.0296(14) Uani 1 1 d . . . . .
H76 H 0.116469 0.567276 0.541032 0.044 Uiso 1 1 calc R U . . .
H77 H 0.169048 0.635938 0.572315 0.044 Uiso 1 1 calc R U . . .
H78 H 0.122821 0.543636 0.604690 0.044 Uiso 1 1 calc R U . . .
C02W C 0.8675(5) 0.5209(5) 0.5812(3) 0.0343(16) Uani 1 1 d . . . . .
H22 H 0.929463 0.480888 0.586143 0.041 Uiso 1 1 calc R U . . .
C02X C -0.1354(5) 1.2542(5) 0.7499(3) 0.0358(16) Uani 1 1 d . . . . .
H46 H -0.191285 1.238193 0.774634 0.054 Uiso 1 1 calc R U . . .
H47 H -0.159012 1.272556 0.713516 0.054 Uiso 1 1 calc R U . . .
H48 H -0.106890 1.308662 0.760419 0.054 Uiso 1 1 calc R U . . .
C02Y C 0.7126(6) -0.0542(5) 0.9643(3) 0.0369(16) Uani 1 1 d . . . . .
H36 H 0.719073 -0.080999 1.000964 0.044 Uiso 1 1 calc R U . . .
C02Z C 0.0336(5) 1.0226(5) 0.8022(3) 0.0311(14) Uani 1 1 d . . . . .
C030 C 0.7904(5) 0.0322(5) 0.6717(2) 0.0299(14) Uani 1 1 d . . . . .
H55 H 0.807297 0.098088 0.671378 0.045 Uiso 1 1 calc R U . . .
H56 H 0.823960 -0.012247 0.700823 0.045 Uiso 1 1 calc R U . . .
H57 H 0.718262 0.032613 0.677104 0.045 Uiso 1 1 calc R U . . .
C031 C 0.1413(5) 0.2530(5) 0.8571(3) 0.0378(16) Uani 1 1 d . . . . .
H23 H 0.146400 0.185903 0.853914 0.045 Uiso 1 1 calc R U . . .
C032 C 0.6808(5) 0.7958(5) 0.7013(3) 0.0317(14) Uani 1 1 d . . . . .
H24 H 0.736037 0.830151 0.690135 0.038 Uiso 1 1 calc R U . . .
C033 C 0.7727(5) 0.6784(5) 0.5759(3) 0.0337(15) Uani 1 1 d . . . . .
H25 H 0.769095 0.746190 0.577122 0.040 Uiso 1 1 calc R U . . .
C034 C 0.1110(5) 1.0322(5) 0.6542(3) 0.0340(15) Uani 1 1 d . . . . .
H49 H 0.079313 1.074805 0.623854 0.051 Uiso 1 1 calc R U . . .
H50 H 0.103966 0.964242 0.651954 0.051 Uiso 1 1 calc R U . . .
H51 H 0.181688 1.039973 0.653369 0.051 Uiso 1 1 calc R U . . .
C035 C 0.0084(5) 0.4452(5) 0.7003(3) 0.0388(17) Uani 1 1 d . . . . .
H26 H -0.047876 0.422449 0.688378 0.047 Uiso 1 1 calc R U . . .
C036 C 0.1748(5) 0.2659(5) 0.5678(3) 0.0373(17) Uani 1 1 d . . . . .
H27 H 0.117116 0.234933 0.566656 0.045 Uiso 1 1 calc R U . . .
C037 C 0.6529(5) 0.0340(4) 0.9510(3) 0.0305(14) Uani 1 1 d . . . . .
C038 C 0.5730(6) 0.2814(5) 0.6941(3) 0.0373(16) Uani 1 1 d D . . . .
H89 H 0.515451 0.248535 0.689517 0.056 Uiso 1 1 calc R U . . .
H90 H 0.570229 0.297703 0.730398 0.056 Uiso 1 1 calc R U . . .
H91 H 0.634337 0.238030 0.688395 0.056 Uiso 1 1 calc R U . . .
C039 C 0.8630(5) 0.6185(5) 0.5833(4) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.921072 0.645185 0.589701 0.054 Uiso 1 1 calc R U . . .
C03A C 0.6793(6) 0.0597(5) 0.7986(3) 0.0367(16) Uani 1 1 d . . . . .
H37 H 0.629402 0.026543 0.784907 0.055 Uiso 1 1 calc R U . . .
H38 H 0.743015 0.046865 0.779059 0.055 Uiso 1 1 calc R U . . .
H39 H 0.657552 0.130035 0.793669 0.055 Uiso 1 1 calc R U . . .
C03B C 1.0170(5) -0.1922(5) 0.5664(4) 0.057(3) Uani 1 1 d . . . . .
H58 H 1.004712 -0.233490 0.540293 0.086 Uiso 1 1 calc R U . . .
H59 H 1.023843 -0.231818 0.601793 0.086 Uiso 1 1 calc R U . . .
H60 H 1.078392 -0.163283 0.555819 0.086 Uiso 1 1 calc R U . . .
C03C C 0.0405(5) 0.4069(6) 0.8600(3) 0.0444(19) Uani 1 1 d . . . . .
H29 H -0.023222 0.444551 0.858956 0.053 Uiso 1 1 calc R U . . .
C03D C 0.8291(6) -0.2009(5) 0.9421(4) 0.0472(19) Uani 1 1 d . . . . .
H40 H 0.845633 -0.206310 0.979659 0.071 Uiso 1 1 calc R U . . .
H41 H 0.890407 -0.202805 0.919579 0.071 Uiso 1 1 calc R U . . .
H42 H 0.793498 -0.255203 0.937619 0.071 Uiso 1 1 calc R U . . .
C03E C 0.0502(6) 0.3087(6) 0.8537(4) 0.050(2) Uani 1 1 d . . . . .
H30 H -0.006628 0.280412 0.846998 0.060 Uiso 1 1 calc R U . . .
C03F C 0.7571(6) 0.0556(6) 0.4728(3) 0.0403(17) Uani 1 1 d . . . . .
H61 H 0.795643 0.033859 0.441881 0.060 Uiso 1 1 calc R U . . .
H62 H 0.752714 0.126632 0.469684 0.060 Uiso 1 1 calc R U . . .
H63 H 0.690089 0.036672 0.473754 0.060 Uiso 1 1 calc R U . . .
C03G C 0.0300(6) 0.6035(6) 0.8768(4) 0.053(2) Uani 1 1 d . . . . .
H79 H -0.008446 0.601604 0.845590 0.079 Uiso 1 1 calc R U . . .
H80 H 0.041313 0.670707 0.877905 0.079 Uiso 1 1 calc R U . . .
H81 H -0.006888 0.578894 0.909448 0.079 Uiso 1 1 calc R U . . .
C03H C 0.6027(7) 0.0895(6) 0.9941(3) 0.049(2) Uani 1 1 d . . . . .
H43 H 0.530709 0.100237 0.989613 0.073 Uiso 1 1 calc R U . . .
H44 H 0.628041 0.152471 0.991122 0.073 Uiso 1 1 calc R U . . .
H45 H 0.616935 0.051730 1.029323 0.073 Uiso 1 1 calc R U . . .
C03I C 0.3682(6) 0.3270(7) 0.9962(3) 0.049(2) Uani 1 1 d D . . . .
H92 H 0.339999 0.375617 1.018663 0.074 Uiso 1 1 calc R U . . .
H93 H 0.394357 0.266871 1.018970 0.074 Uiso 1 1 calc R U . . .
H94 H 0.316294 0.313382 0.974269 0.074 Uiso 1 1 calc R U . . .
C03J C 0.3567(8) 0.7469(7) 0.6257(3) 0.059(2) Uani 1 1 d D . . . .
H95 H 0.320743 0.812083 0.627003 0.088 Uiso 1 1 calc R U . . .
H96 H 0.356871 0.731559 0.589296 0.088 Uiso 1 1 calc R U . . .
H97 H 0.425282 0.745164 0.636080 0.088 Uiso 1 1 calc R U . . .
C03K C 0.0538(7) 0.9591(6) 0.8553(3) 0.052(2) Uani 1 1 d . . . . .
H52 H 0.118971 0.919982 0.853115 0.078 Uiso 1 1 calc R U . . .
H53 H 0.002189 0.915876 0.864052 0.078 Uiso 1 1 calc R U . . .
H54 H 0.053256 1.000308 0.883196 0.078 Uiso 1 1 calc R U . . .
C03L C 0.6764(8) 0.3631(8) 1.0201(4) 0.070(3) Uani 1 1 d D . . . .
H110 H 0.724101 0.409786 1.019689 0.105 Uiso 1 1 calc R U . . .
H111 H 0.691221 0.327816 0.989539 0.105 Uiso 1 1 calc R U . . .
H112 H 0.681270 0.316711 1.053395 0.105 Uiso 1 1 calc R U . . .
C40 C 0.9783(13) 0.9627(15) 0.0057(8) 0.064(5) Uani 0.5 1 d D U P A -1
H103 H 0.943380 0.938957 -0.021795 0.076 Uiso 0.5 1 calc R U P A -1
H104 H 0.946269 0.941827 0.041072 0.076 Uiso 0.5 1 calc R U P A -1
C41 C 1.0902(18) 0.918(2) 0.0050(15) 0.134(11) Uani 0.5 1 d D U P A -1
H98 H 1.126982 0.945500 -0.027433 0.161 Uiso 0.5 1 calc R U P A -1
H99 H 1.123332 0.927068 0.037166 0.161 Uiso 0.5 1 calc R U P A -1
C42 C 1.081(2) 0.809(2) 0.0048(15) 0.139(12) Uani 0.5 1 d D U P A -1
H100 H 1.058013 0.800404 -0.029957 0.209 Uiso 0.5 1 calc R U P A -1
H101 H 1.032271 0.787109 0.033041 0.209 Uiso 0.5 1 calc R U P A -1
H102 H 1.145413 0.769702 0.011302 0.209 Uiso 0.5 1 calc R U P A -1
C43 C 0.970(2) 1.0763(19) -0.006(2) 0.160(16) Uani 0.5 1 d D U P A -1
H105 H 1.020689 1.099336 0.014035 0.192 Uiso 0.5 1 calc R U P A -1
H106 H 0.980786 1.098588 -0.044211 0.192 Uiso 0.5 1 calc R U P A -1
C44 C 0.864(2) 1.118(2) 0.0135(12) 0.128(11) Uani 0.5 1 d D U P A -1
H107 H 0.831775 1.066488 0.035765 0.193 Uiso 0.5 1 calc R U P A -1
H108 H 0.823834 1.144461 -0.017710 0.193 Uiso 0.5 1 calc R U P A -1
H109 H 0.868789 1.170571 0.034363 0.193 Uiso 0.5 1 calc R U P A -1
H115 H 0.559(4) 0.427(7) 1.0460(15) 0.08(3) Uiso 1 1 d D . . . .


_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
In01 O00B 2.076(4) . ?
In01 O004 2.094(4) . ?
In01 N00R 2.136(4) . ?
In01 N00P 2.146(4) . ?
In01 O006 2.225(4) . ?
In01 O00I 2.282(4) . ?
In02 O00A 2.080(4) . ?
In02 O008 2.083(4) . ?
In02 N1 2.107(4) . ?
In02 N2 2.132(4) . ?
In02 O009 2.216(4) . ?
In02 O00J 2.336(4) . ?
In03 O00C 2.081(4) . ?
In03 O005 2.096(4) . ?
In03 N3 2.131(4) . ?
In03 N4 2.152(5) . ?
In03 O007 2.239(4) . ?
In03 O00O 2.244(4) . ?
O004 C02C 1.330(7) . ?
O005 C00U 1.340(7) . ?
O006 H117 0.821(19) . ?
O006 H116 0.819(19) . ?
O007 H83 0.84(2) . ?
O007 H82 0.833(19) . ?
O008 C016 1.317(7) . ?
O009 H85 0.824(19) . ?
O009 H84 0.837(19) . ?
O00A C01G 1.340(6) . ?
O00B C00X 1.333(6) . ?
O00C C02E 1.327(7) . ?
O00D C015 1.378(7) . ?
O00D C027 1.419(7) . ?
O00E C00Y 1.369(7) . ?
O00E C02U 1.438(7) . ?
O00F C01L 1.372(7) . ?
O00F C02V 1.439(7) . ?
O00G C02R 1.374(7) . ?
O00G C02S 1.442(7) . ?
O00H C01M 1.371(7) . ?
O00H C02H 1.429(7) . ?
O00I C03J 1.414(9) . ?
O00I H88 0.81(2) . ?
O00J C038 1.432(8) . ?
O00J H00J 0.82(2) . ?
N1 C01P 1.352(7) . ?
N1 C01J 1.393(6) . ?
N2 C01C 1.350(7) . ?
N2 C014 1.401(6) . ?
N3 C011 1.338(7) . ?
N3 C01D 1.395(7) . ?
O00N H114 0.84(2) . ?
O00N H113 0.84(2) . ?
O00O C03I 1.424(8) . ?
O00O H00O 0.82(2) . ?
N00P C00Z 1.340(7) . ?
N00P C018 1.404(7) . ?
N4 C01F 1.332(7) . ?
N4 C01I 1.396(7) . ?
N00R C01T 1.342(7) . ?
N00R C021 1.392(7) . ?
O10 C02A 1.353(8) . ?
O10 C03G 1.427(8) . ?
O11 C03L 1.375(10) . ?
O11 H115 0.83(2) . ?
C00U C013 1.412(8) . ?
C00U C00Y 1.432(7) . ?
C00V C01G 1.410(8) . ?
C00V C023 1.422(8) . ?
C00V C01C 1.462(7) . ?
C00W C01I 1.402(8) . ?
C00W C01D 1.417(8) . ?
C00W C01N 1.513(8) . ?
C00X C017 1.419(8) . ?
C00X C01M 1.423(8) . ?
C00Y C02L 1.374(8) . ?
C00Z C02D 1.428(8) . ?
C00Z C017 1.462(7) . ?
C010 C031 1.416(9) . ?
C010 C02E 1.423(8) . ?
C010 C01F 1.472(8) . ?
C011 C01R 1.427(8) . ?
C011 C013 1.466(7) . ?
C012 C01U 1.375(8) . ?
C012 C014 1.423(8) . ?
C012 H1 0.9500 . ?
C013 C02G 1.419(8) . ?
C014 C019 1.409(8) . ?
C015 C033 1.369(9) . ?
C015 C016 1.422(8) . ?
C016 C01E 1.424(7) . ?
C017 C025 1.408(8) . ?
C018 C01B 1.399(8) . ?
C018 C01A 1.422(8) . ?
C019 C01J 1.392(8) . ?
C019 C01O 1.503(7) . ?
C01A C02D 1.358(9) . ?
C01A H2 0.9500 . ?
C01B C021 1.401(8) . ?
C01B C01Z 1.500(7) . ?
C01C C01U 1.423(8) . ?
C01D C01Q 1.427(8) . ?
C01E C02W 1.415(8) . ?
C01E C01P 1.453(8) . ?
C01F C01K 1.438(8) . ?
C01G C01L 1.421(7) . ?
C01H C02O 1.373(9) . ?
C01H C02I 1.380(9) . ?
C01H C02X 1.513(8) . ?
C01I C022 1.422(8) . ?
C01J C026 1.429(8) . ?
C01K C022 1.362(9) . ?
C01K H3 0.9500 . ?
C01L C02N 1.373(8) . ?
C01M C02T 1.378(8) . ?
C01N C01W 1.385(8) . ?
C01N C037 1.404(9) . ?
C01O C020 1.399(8) . ?
C01O C01Y 1.409(8) . ?
C01P C024 1.428(8) . ?
C01Q C01R 1.371(9) . ?
C01Q H4 0.9500 . ?
C01R H5 0.9500 . ?
C01S C01V 1.350(9) . ?
C01S C021 1.429(8) . ?
C01S H6 0.9500 . ?
C01T C01V 1.420(8) . ?
C01T C01X 1.474(8) . ?
C01U H7 0.9500 . ?
C01V H8 0.9500 . ?
C01W C029 1.394(9) . ?
C01W C03A 1.510(9) . ?
C01X C02K 1.406(9) . ?
C01X C02C 1.424(8) . ?
C01Y C02Q 1.394(9) . ?
C01Y C03F 1.503(10) . ?
C01Z C02Z 1.394(8) . ?
C01Z C02J 1.413(8) . ?
C020 C02F 1.411(8) . ?
C020 C030 1.505(9) . ?
C022 H9 0.9500 . ?
C023 C036 1.367(9) . ?
C023 H13 0.9500 . ?
C024 C026 1.374(8) . ?
C024 H10 0.9500 . ?
C025 C032 1.383(9) . ?
C025 H14 0.9500 . ?
C026 H11 0.9500 . ?
C027 H64 0.9800 . ?
C027 H65 0.9800 . ?
C027 H66 0.9800 . ?
C028 C02G 1.385(8) . ?
C028 C02L 1.413(9) . ?
C028 H15 0.9500 . ?
C029 C02M 1.382(10) . ?
C029 H31 0.9500 . ?
C02A C03C 1.385(9) . ?
C02A C02E 1.408(8) . ?
C02B C02Q 1.367(11) . ?
C02B C02F 1.395(10) . ?
C02B C03B 1.522(9) . ?
C02C C02R 1.422(8) . ?
C02D H12 0.9500 . ?
C02F H32 0.9500 . ?
C02G H16 0.9500 . ?
C02H H67 0.9800 . ?
C02H H68 0.9800 . ?
C02H H69 0.9800 . ?
C02I C02J 1.394(8) . ?
C02I H33 0.9500 . ?
C02J C034 1.507(9) . ?
C02K C035 1.375(10) . ?
C02K H17 0.9500 . ?
C02L H18 0.9500 . ?
C02M C02Y 1.388(10) . ?
C02M C03D 1.534(9) . ?
C02N C036 1.387(9) . ?
C02N H19 0.9500 . ?
C02O C02Z 1.411(9) . ?
C02O H34 0.9500 . ?
C02P C02R 1.379(9) . ?
C02P C035 1.392(10) . ?
C02P H20 0.9500 . ?
C02Q H35 0.9500 . ?
C02S H70 0.9800 . ?
C02S H71 0.9800 . ?
C02S H72 0.9800 . ?
C02T C032 1.407(9) . ?
C02T H21 0.9500 . ?
C02U H73 0.9800 . ?
C02U H74 0.9800 . ?
C02U H75 0.9800 . ?
C02V H76 0.9800 . ?
C02V H77 0.9800 . ?
C02V H78 0.9800 . ?
C02W C039 1.371(9) . ?
C02W H22 0.9500 . ?
C02X H46 0.9800 . ?
C02X H47 0.9800 . ?
C02X H48 0.9800 . ?
C02Y C037 1.390(9) . ?
C02Y H36 0.9500 . ?
C02Z C03K 1.509(10) . ?
C030 H55 0.9800 . ?
C030 H56 0.9800 . ?
C030 H57 0.9800 . ?
C031 C03E 1.371(10) . ?
C031 H23 0.9500 . ?
C032 H24 0.9500 . ?
C033 C039 1.395(10) . ?
C033 H25 0.9500 . ?
C034 H49 0.9800 . ?
C034 H50 0.9800 . ?
C034 H51 0.9800 . ?
C035 H26 0.9500 . ?
C036 H27 0.9500 . ?
C037 C03H 1.514(9) . ?
C038 H89 0.9800 . ?
C038 H90 0.9800 . ?
C038 H91 0.9800 . ?
C039 H28 0.9500 . ?
C03A H37 0.9800 . ?
C03A H38 0.9800 . ?
C03A H39 0.9800 . ?
C03B H58 0.9800 . ?
C03B H59 0.9800 . ?
C03B H60 0.9800 . ?
C03C C03E 1.399(11) . ?
C03C H29 0.9500 . ?
C03D H40 0.9800 . ?
C03D H41 0.9800 . ?
C03D H42 0.9800 . ?
C03E H30 0.9500 . ?
C03F H61 0.9800 . ?
C03F H62 0.9800 . ?
C03F H63 0.9800 . ?
C03G H79 0.9800 . ?
C03G H80 0.9800 . ?
C03G H81 0.9800 . ?
C03H H43 0.9800 . ?
C03H H44 0.9800 . ?
C03H H45 0.9800 . ?
C03I H92 0.9800 . ?
C03I H93 0.9800 . ?
C03I H94 0.9800 . ?
C03J H95 0.9800 . ?
C03J H96 0.9800 . ?
C03J H97 0.9800 . ?
C03K H52 0.9800 . ?
C03K H53 0.9800 . ?
C03K H54 0.9800 . ?
C03L H110 0.9800 . ?
C03L H111 0.9800 . ?
C03L H112 0.9800 . ?
C40 C43 1.563(18) . ?
C40 C41 1.564(19) . ?
C40 H103 0.9900 . ?
C40 H104 0.9900 . ?
C41 C42 1.550(19) . ?
C41 H98 0.9900 . ?
C41 H99 0.9900 . ?
C42 H100 0.9800 . ?
C42 H101 0.9800 . ?
C42 H102 0.9800 . ?
C43 C44 1.559(19) . ?
C43 H105 0.9900 . ?
C43 H106 0.9900 . ?
C44 H107 0.9800 . ?
C44 H108 0.9800 . ?
C44 H109 0.9800 . ?

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
O00B In01 O004 95.87(14) . . ?
O00B In01 N00R 175.65(17) . . ?
O004 In01 N00R 87.98(17) . . ?
O00B In01 N00P 87.21(16) . . ?
O004 In01 N00P 175.44(16) . . ?
N00R In01 N00P 88.83(18) . . ?
O00B In01 O006 85.90(15) . . ?
O004 In01 O006 87.93(15) . . ?
N00R In01 O006 96.29(17) . . ?
N00P In01 O006 95.66(16) . . ?
O00B In01 O00I 87.07(15) . . ?
O004 In01 O00I 82.52(16) . . ?
N00R In01 O00I 91.43(17) . . ?
N00P In01 O00I 94.30(16) . . ?
O006 In01 O00I 167.50(14) . . ?
O00A In02 O008 92.83(15) . . ?
O00A In02 N1 171.76(16) . . ?
O008 In02 N1 89.06(16) . . ?
O00A In02 N2 87.75(16) . . ?
O008 In02 N2 178.92(16) . . ?
N1 In02 N2 90.25(16) . . ?
O00A In02 O009 92.68(15) . . ?
O008 In02 O009 87.11(15) . . ?
N1 In02 O009 95.43(16) . . ?
N2 In02 O009 93.77(15) . . ?
O00A In02 O00J 85.66(15) . . ?
O008 In02 O00J 84.30(15) . . ?
N1 In02 O00J 86.55(16) . . ?
N2 In02 O00J 94.83(16) . . ?
O009 In02 O00J 171.16(14) . . ?
O00C In03 O005 93.72(15) . . ?
O00C In03 N3 177.22(17) . . ?
O005 In03 N3 88.14(16) . . ?
O00C In03 N4 87.83(17) . . ?
O005 In03 N4 174.77(16) . . ?
N3 In03 N4 90.13(17) . . ?
O00C In03 O007 88.90(15) . . ?
O005 In03 O007 91.87(15) . . ?
N3 In03 O007 93.10(16) . . ?
N4 In03 O007 93.16(16) . . ?
O00C In03 O00O 90.03(17) . . ?
O005 In03 O00O 86.58(16) . . ?
N3 In03 O00O 88.03(17) . . ?
N4 In03 O00O 88.43(17) . . ?
O007 In03 O00O 178.05(16) . . ?
C02C O004 In01 127.0(3) . . ?
C00U O005 In03 125.8(3) . . ?
In01 O006 H117 107(3) . . ?
In01 O006 H116 116(4) . . ?
H117 O006 H116 110(3) . . ?
In03 O007 H83 114(5) . . ?
In03 O007 H82 107(5) . . ?
H83 O007 H82 106(3) . . ?
C016 O008 In02 127.8(3) . . ?
In02 O009 H85 110(4) . . ?
In02 O009 H84 118(4) . . ?
H85 O009 H84 107(3) . . ?
C01G O00A In02 128.3(3) . . ?
C00X O00B In01 127.7(3) . . ?
C02E O00C In03 128.3(4) . . ?
C015 O00D C027 117.0(5) . . ?
C00Y O00E C02U 116.6(5) . . ?
C01L O00F C02V 117.3(5) . . ?
C02R O00G C02S 116.6(5) . . ?
C01M O00H C02H 117.3(5) . . ?
C03J O00I In01 123.1(4) . . ?
C03J O00I H88 110(2) . . ?
In01 O00I H88 105(4) . . ?
C038 O00J In02 122.1(4) . . ?
C038 O00J H00J 107(2) . . ?
In02 O00J H00J 94(5) . . ?
C01P N1 C01J 109.0(4) . . ?
C01P N1 In02 125.7(3) . . ?
C01J N1 In02 125.2(3) . . ?
C01C N2 C014 108.3(4) . . ?
C01C N2 In02 127.2(3) . . ?
C014 N2 In02 124.4(3) . . ?
C011 N3 C01D 108.5(4) . . ?
C011 N3 In03 126.2(4) . . ?
C01D N3 In03 123.9(4) . . ?
H114 O00N H113 106(3) . . ?
C03I O00O In03 125.4(4) . . ?
C03I O00O H00O 109(2) . . ?
In03 O00O H00O 123(3) . . ?
C00Z N00P C018 108.7(4) . . ?
C00Z N00P In01 126.5(4) . . ?
C018 N00P In01 124.7(4) . . ?
C01F N4 C01I 109.1(5) . . ?
C01F N4 In03 126.7(4) . . ?
C01I N4 In03 123.8(4) . . ?
C01T N00R C021 108.6(5) . . ?
C01T N00R In01 126.1(4) . . ?
C021 N00R In01 125.2(4) . . ?
C02A O10 C03G 118.6(6) . . ?
C03L O11 H115 112(3) . . ?
O005 C00U C013 125.8(5) . . ?
O005 C00U C00Y 115.3(5) . . ?
C013 C00U C00Y 118.9(5) . . ?
C01G C00V C023 117.2(5) . . ?
C01G C00V C01C 124.7(5) . . ?
C023 C00V C01C 118.0(5) . . ?
C01I C00W C01D 128.1(5) . . ?
C01I C00W C01N 116.3(5) . . ?
C01D C00W C01N 115.5(5) . . ?
O00B C00X C017 125.7(5) . . ?
O00B C00X C01M 115.8(5) . . ?
C017 C00X C01M 118.5(5) . . ?
O00E C00Y C02L 125.3(5) . . ?
O00E C00Y C00U 113.2(5) . . ?
C02L C00Y C00U 121.6(5) . . ?
N00P C00Z C02D 108.2(5) . . ?
N00P C00Z C017 125.0(5) . . ?
C02D C00Z C017 126.8(5) . . ?
C031 C010 C02E 118.4(6) . . ?
C031 C010 C01F 117.0(6) . . ?
C02E C010 C01F 124.5(5) . . ?
N3 C011 C01R 109.5(5) . . ?
N3 C011 C013 124.5(5) . . ?
C01R C011 C013 126.0(5) . . ?
C01U C012 C014 107.5(5) . . ?
C01U C012 H1 126.3 . . ?
C014 C012 H1 126.3 . . ?
C00U C013 C02G 117.6(5) . . ?
C00U C013 C011 124.5(5) . . ?
C02G C013 C011 117.9(5) . . ?
N2 C014 C019 125.3(5) . . ?
N2 C014 C012 107.6(5) . . ?
C019 C014 C012 127.1(5) . . ?
C033 C015 O00D 125.0(5) . . ?
C033 C015 C016 121.9(5) . . ?
O00D C015 C016 113.0(5) . . ?
O008 C016 C015 116.1(5) . . ?
O008 C016 C01E 125.7(5) . . ?
C015 C016 C01E 118.2(5) . . ?
C025 C017 C00X 118.7(5) . . ?
C025 C017 C00Z 117.1(5) . . ?
C00X C017 C00Z 124.1(5) . . ?
C01B C018 N00P 125.5(5) . . ?
C01B C018 C01A 127.0(5) . . ?
N00P C018 C01A 107.4(5) . . ?
C01J C019 C014 128.8(5) . . ?
C01J C019 C01O 114.0(5) . . ?
C014 C019 C01O 117.2(5) . . ?
C02D C01A C018 107.2(5) . . ?
C02D C01A H2 126.4 . . ?
C018 C01A H2 126.4 . . ?
C018 C01B C021 128.5(5) . . ?
C018 C01B C01Z 117.3(5) . . ?
C021 C01B C01Z 113.9(5) . . ?
N2 C01C C01U 109.2(5) . . ?
N2 C01C C00V 124.6(5) . . ?
C01U C01C C00V 126.2(5) . . ?
N3 C01D C00W 126.0(5) . . ?
N3 C01D C01Q 107.5(5) . . ?
C00W C01D C01Q 126.4(5) . . ?
C02W C01E C016 117.8(5) . . ?
C02W C01E C01P 117.3(5) . . ?
C016 C01E C01P 125.0(5) . . ?
N4 C01F C01K 108.8(5) . . ?
N4 C01F C010 125.0(5) . . ?
C01K C01F C010 126.2(5) . . ?
O00A C01G C00V 126.2(5) . . ?
O00A C01G C01L 114.2(5) . . ?
C00V C01G C01L 119.5(5) . . ?
C02O C01H C02I 118.8(6) . . ?
C02O C01H C02X 120.4(6) . . ?
C02I C01H C02X 120.7(6) . . ?
N4 C01I C00W 126.2(5) . . ?
N4 C01I C022 107.0(5) . . ?
C00W C01I C022 126.7(5) . . ?
C019 C01J N1 125.5(5) . . ?
C019 C01J C026 127.1(5) . . ?
N1 C01J C026 107.3(5) . . ?
C022 C01K C01F 106.9(5) . . ?
C022 C01K H3 126.5 . . ?
C01F C01K H3 126.5 . . ?
O00F C01L C02N 125.9(5) . . ?
O00F C01L C01G 113.1(5) . . ?
C02N C01L C01G 121.0(5) . . ?
O00H C01M C02T 124.9(5) . . ?
O00H C01M C00X 113.3(5) . . ?
C02T C01M C00X 121.8(5) . . ?
C01W C01N C037 120.8(6) . . ?
C01W C01N C00W 120.8(5) . . ?
C037 C01N C00W 118.3(5) . . ?
C020 C01O C01Y 120.1(5) . . ?
C020 C01O C019 119.3(5) . . ?
C01Y C01O C019 120.2(5) . . ?
N1 C01P C024 108.6(5) . . ?
N1 C01P C01E 125.6(5) . . ?
C024 C01P C01E 125.8(5) . . ?
C01R C01Q C01D 107.5(5) . . ?
C01R C01Q H4 126.3 . . ?
C01D C01Q H4 126.3 . . ?
C01Q C01R C011 107.1(5) . . ?
C01Q C01R H5 126.5 . . ?
C011 C01R H5 126.5 . . ?
C01V C01S C021 107.3(5) . . ?
C01V C01S H6 126.3 . . ?
C021 C01S H6 126.3 . . ?
N00R C01T C01V 108.6(5) . . ?
N00R C01T C01X 125.1(5) . . ?
C01V C01T C01X 126.2(5) . . ?
C012 C01U C01C 107.4(5) . . ?
C012 C01U H7 126.3 . . ?
C01C C01U H7 126.3 . . ?
C01S C01V C01T 108.2(5) . . ?
C01S C01V H8 125.9 . . ?
C01T C01V H8 125.9 . . ?
C01N C01W C029 119.0(6) . . ?
C01N C01W C03A 121.9(6) . . ?
C029 C01W C03A 119.1(6) . . ?
C02K C01X C02C 118.2(6) . . ?
C02K C01X C01T 117.8(6) . . ?
C02C C01X C01T 124.0(5) . . ?
C02Q C01Y C01O 119.0(6) . . ?
C02Q C01Y C03F 120.8(6) . . ?
C01O C01Y C03F 120.2(6) . . ?
C02Z C01Z C02J 120.4(5) . . ?
C02Z C01Z C01B 121.0(5) . . ?
C02J C01Z C01B 118.4(5) . . ?
C01O C020 C02F 118.7(6) . . ?
C01O C020 C030 120.8(5) . . ?
C02F C020 C030 120.5(6) . . ?
N00R C021 C01B 125.5(5) . . ?
N00R C021 C01S 107.2(5) . . ?
C01B C021 C01S 127.1(5) . . ?
C01K C022 C01I 108.1(5) . . ?
C01K C022 H9 126.0 . . ?
C01I C022 H9 126.0 . . ?
C036 C023 C00V 122.0(6) . . ?
C036 C023 H13 119.0 . . ?
C00V C023 H13 119.0 . . ?
C026 C024 C01P 107.5(5) . . ?
C026 C024 H10 126.3 . . ?
C01P C024 H10 126.3 . . ?
C032 C025 C017 121.5(6) . . ?
C032 C025 H14 119.3 . . ?
C017 C025 H14 119.3 . . ?
C024 C026 C01J 107.6(5) . . ?
C024 C026 H11 126.2 . . ?
C01J C026 H11 126.2 . . ?
O00D C027 H64 109.5 . . ?
O00D C027 H65 109.5 . . ?
H64 C027 H65 109.5 . . ?
O00D C027 H66 109.5 . . ?
H64 C027 H66 109.5 . . ?
H65 C027 H66 109.5 . . ?
C02G C028 C02L 118.1(6) . . ?
C02G C028 H15 120.9 . . ?
C02L C028 H15 120.9 . . ?
C02M C029 C01W 121.6(6) . . ?
C02M C029 H31 119.2 . . ?
C01W C029 H31 119.2 . . ?
O10 C02A C03C 124.9(6) . . ?
O10 C02A C02E 114.3(5) . . ?
C03C C02A C02E 120.8(6) . . ?
C02Q C02B C02F 119.6(6) . . ?
C02Q C02B C03B 120.7(7) . . ?
C02F C02B C03B 119.7(7) . . ?
O004 C02C C02R 116.1(5) . . ?
O004 C02C C01X 125.8(5) . . ?
C02R C02C C01X 118.1(5) . . ?
C01A C02D C00Z 108.4(5) . . ?
C01A C02D H12 125.8 . . ?
C00Z C02D H12 125.8 . . ?
O00C C02E C02A 114.6(5) . . ?
O00C C02E C010 126.2(5) . . ?
C02A C02E C010 119.2(5) . . ?
C02B C02F C020 120.6(6) . . ?
C02B C02F H32 119.7 . . ?
C020 C02F H32 119.7 . . ?
C028 C02G C013 123.4(6) . . ?
C028 C02G H16 118.3 . . ?
C013 C02G H16 118.3 . . ?
O00H C02H H67 109.5 . . ?
O00H C02H H68 109.5 . . ?
H67 C02H H68 109.5 . . ?
O00H C02H H69 109.5 . . ?
H67 C02H H69 109.5 . . ?
H68 C02H H69 109.5 . . ?
C01H C02I C02J 122.1(6) . . ?
C01H C02I H33 118.9 . . ?
C02J C02I H33 118.9 . . ?
C02I C02J C01Z 118.4(6) . . ?
C02I C02J C034 120.8(6) . . ?
C01Z C02J C034 120.8(5) . . ?
C035 C02K C01X 122.2(6) . . ?
C035 C02K H17 118.9 . . ?
C01X C02K H17 118.9 . . ?
C00Y C02L C028 120.4(5) . . ?
C00Y C02L H18 119.8 . . ?
C028 C02L H18 119.8 . . ?
C029 C02M C02Y 118.4(6) . . ?
C029 C02M C03D 121.3(6) . . ?
C02Y C02M C03D 120.3(7) . . ?
C01L C02N C036 119.8(6) . . ?
C01L C02N H19 120.1 . . ?
C036 C02N H19 120.1 . . ?
C01H C02O C02Z 121.7(6) . . ?
C01H C02O H34 119.2 . . ?
C02Z C02O H34 119.2 . . ?
C02R C02P C035 119.4(6) . . ?
C02R C02P H20 120.3 . . ?
C035 C02P H20 120.3 . . ?
C02B C02Q C01Y 121.6(6) . . ?
C02B C02Q H35 119.2 . . ?
C01Y C02Q H35 119.2 . . ?
O00G C02R C02P 125.1(6) . . ?
O00G C02R C02C 113.0(5) . . ?
C02P C02R C02C 121.9(6) . . ?
O00G C02S H70 109.5 . . ?
O00G C02S H71 109.5 . . ?
H70 C02S H71 109.5 . . ?
O00G C02S H72 109.5 . . ?
H70 C02S H72 109.5 . . ?
H71 C02S H72 109.5 . . ?
C01M C02T C032 119.1(6) . . ?
C01M C02T H21 120.5 . . ?
C032 C02T H21 120.5 . . ?
O00E C02U H73 109.5 . . ?
O00E C02U H74 109.5 . . ?
H73 C02U H74 109.5 . . ?
O00E C02U H75 109.5 . . ?
H73 C02U H75 109.5 . . ?
H74 C02U H75 109.5 . . ?
O00F C02V H76 109.5 . . ?
O00F C02V H77 109.5 . . ?
H76 C02V H77 109.5 . . ?
O00F C02V H78 109.5 . . ?
H76 C02V H78 109.5 . . ?
H77 C02V H78 109.5 . . ?
C039 C02W C01E 122.6(6) . . ?
C039 C02W H22 118.7 . . ?
C01E C02W H22 118.7 . . ?
C01H C02X H46 109.5 . . ?
C01H C02X H47 109.5 . . ?
H46 C02X H47 109.5 . . ?
C01H C02X H48 109.5 . . ?
H46 C02X H48 109.5 . . ?
H47 C02X H48 109.5 . . ?
C02M C02Y C037 122.0(6) . . ?
C02M C02Y H36 119.0 . . ?
C037 C02Y H36 119.0 . . ?
C01Z C02Z C02O 118.6(6) . . ?
C01Z C02Z C03K 121.3(6) . . ?
C02O C02Z C03K 120.1(6) . . ?
C020 C030 H55 109.5 . . ?
C020 C030 H56 109.5 . . ?
H55 C030 H56 109.5 . . ?
C020 C030 H57 109.5 . . ?
H55 C030 H57 109.5 . . ?
H56 C030 H57 109.5 . . ?
C03E C031 C010 121.2(7) . . ?
C03E C031 H23 119.4 . . ?
C010 C031 H23 119.4 . . ?
C025 C032 C02T 120.4(6) . . ?
C025 C032 H24 119.8 . . ?
C02T C032 H24 119.8 . . ?
C015 C033 C039 120.0(6) . . ?
C015 C033 H25 120.0 . . ?
C039 C033 H25 120.0 . . ?
C02J C034 H49 109.5 . . ?
C02J C034 H50 109.5 . . ?
H49 C034 H50 109.5 . . ?
C02J C034 H51 109.5 . . ?
H49 C034 H51 109.5 . . ?
H50 C034 H51 109.5 . . ?
C02K C035 C02P 120.1(6) . . ?
C02K C035 H26 119.9 . . ?
C02P C035 H26 119.9 . . ?
C023 C036 C02N 120.5(6) . . ?
C023 C036 H27 119.8 . . ?
C02N C036 H27 119.8 . . ?
C02Y C037 C01N 118.2(6) . . ?
C02Y C037 C03H 120.8(6) . . ?
C01N C037 C03H 120.9(6) . . ?
O00J C038 H89 109.5 . . ?
O00J C038 H90 109.5 . . ?
H89 C038 H90 109.5 . . ?
O00J C038 H91 109.5 . . ?
H89 C038 H91 109.5 . . ?
H90 C038 H91 109.5 . . ?
C02W C039 C033 119.5(6) . . ?
C02W C039 H28 120.2 . . ?
C033 C039 H28 120.2 . . ?
C01W C03A H37 109.5 . . ?
C01W C03A H38 109.5 . . ?
H37 C03A H38 109.5 . . ?
C01W C03A H39 109.5 . . ?
H37 C03A H39 109.5 . . ?
H38 C03A H39 109.5 . . ?
C02B C03B H58 109.5 . . ?
C02B C03B H59 109.5 . . ?
H58 C03B H59 109.5 . . ?
C02B C03B H60 109.5 . . ?
H58 C03B H60 109.5 . . ?
H59 C03B H60 109.5 . . ?
C02A C03C C03E 119.9(7) . . ?
C02A C03C H29 120.0 . . ?
C03E C03C H29 120.0 . . ?
C02M C03D H40 109.5 . . ?
C02M C03D H41 109.5 . . ?
H40 C03D H41 109.5 . . ?
C02M C03D H42 109.5 . . ?
H40 C03D H42 109.5 . . ?
H41 C03D H42 109.5 . . ?
C031 C03E C03C 120.4(7) . . ?
C031 C03E H30 119.8 . . ?
C03C C03E H30 119.8 . . ?
C01Y C03F H61 109.5 . . ?
C01Y C03F H62 109.5 . . ?
H61 C03F H62 109.5 . . ?
C01Y C03F H63 109.5 . . ?
H61 C03F H63 109.5 . . ?
H62 C03F H63 109.5 . . ?
O10 C03G H79 109.5 . . ?
O10 C03G H80 109.5 . . ?
H79 C03G H80 109.5 . . ?
O10 C03G H81 109.5 . . ?
H79 C03G H81 109.5 . . ?
H80 C03G H81 109.5 . . ?
C037 C03H H43 109.5 . . ?
C037 C03H H44 109.5 . . ?
H43 C03H H44 109.5 . . ?
C037 C03H H45 109.5 . . ?
H43 C03H H45 109.5 . . ?
H44 C03H H45 109.5 . . ?
O00O C03I H92 109.5 . . ?
O00O C03I H93 109.5 . . ?
H92 C03I H93 109.5 . . ?
O00O C03I H94 109.5 . . ?
H92 C03I H94 109.5 . . ?
H93 C03I H94 109.5 . . ?
O00I C03J H95 109.5 . . ?
O00I C03J H96 109.5 . . ?
H95 C03J H96 109.5 . . ?
O00I C03J H97 109.5 . . ?
H95 C03J H97 109.5 . . ?
H96 C03J H97 109.5 . . ?
C02Z C03K H52 109.5 . . ?
C02Z C03K H53 109.5 . . ?
H52 C03K H53 109.5 . . ?
C02Z C03K H54 109.5 . . ?
H52 C03K H54 109.5 . . ?
H53 C03K H54 109.5 . . ?
O11 C03L H110 109.5 . . ?
O11 C03L H111 109.5 . . ?
H110 C03L H111 109.5 . . ?
O11 C03L H112 109.5 . . ?
H110 C03L H112 109.5 . . ?
H111 C03L H112 109.5 . . ?
C43 C40 C41 110.2(18) . . ?
C43 C40 H103 109.6 . . ?
C41 C40 H103 109.6 . . ?
C43 C40 H104 109.6 . . ?
C41 C40 H104 109.6 . . ?
H103 C40 H104 108.1 . . ?
C42 C41 C40 101(2) . . ?
C42 C41 H98 111.5 . . ?
C40 C41 H98 111.5 . . ?
C42 C41 H99 111.5 . . ?
C40 C41 H99 111.5 . . ?
H98 C41 H99 109.4 . . ?
C41 C42 H100 109.5 . . ?
C41 C42 H101 109.5 . . ?
H100 C42 H101 109.5 . . ?
C41 C42 H102 109.5 . . ?
H100 C42 H102 109.5 . . ?
H101 C42 H102 109.5 . . ?
C44 C43 C40 108(2) . . ?
C44 C43 H105 110.0 . . ?
C40 C43 H105 110.0 . . ?
C44 C43 H106 110.0 . . ?
C40 C43 H106 110.0 . . ?
H105 C43 H106 108.4 . . ?
C43 C44 H107 109.5 . . ?
C43 C44 H108 109.5 . . ?
H107 C44 H108 109.5 . . ?
C43 C44 H109 109.5 . . ?
H107 C44 H109 109.5 . . ?
H108 C44 H109 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In03 O005 C00U C013 -22.2(7) . . . . ?
In03 O005 C00U C00Y 160.2(3) . . . . ?
In01 O00B C00X C017 20.2(8) . . . . ?
In01 O00B C00X C01M -158.7(4) . . . . ?
C02U O00E C00Y C02L -10.0(8) . . . . ?
C02U O00E C00Y C00U 170.4(5) . . . . ?
O005 C00U C00Y O00E -2.1(7) . . . . ?
C013 C00U C00Y O00E -179.9(5) . . . . ?
O005 C00U C00Y C02L 178.3(5) . . . . ?
C013 C00U C00Y C02L 0.4(8) . . . . ?
C018 N00P C00Z C02D 1.3(6) . . . . ?
In01 N00P C00Z C02D -176.5(4) . . . . ?
C018 N00P C00Z C017 -176.9(5) . . . . ?
In01 N00P C00Z C017 5.3(8) . . . . ?
C01D N3 C011 C01R 1.2(6) . . . . ?
In03 N3 C011 C01R 167.6(4) . . . . ?
C01D N3 C011 C013 -179.3(5) . . . . ?
In03 N3 C011 C013 -12.9(8) . . . . ?
O005 C00U C013 C02G -178.6(5) . . . . ?
C00Y C00U C013 C02G -1.0(8) . . . . ?
O005 C00U C013 C011 0.6(9) . . . . ?
C00Y C00U C013 C011 178.2(5) . . . . ?
N3 C011 C013 C00U 18.4(9) . . . . ?
C01R C011 C013 C00U -162.2(6) . . . . ?
N3 C011 C013 C02G -162.4(5) . . . . ?
C01R C011 C013 C02G 17.0(8) . . . . ?
C01C N2 C014 C019 -179.2(5) . . . . ?
In02 N2 C014 C019 -2.3(7) . . . . ?
C01C N2 C014 C012 -0.5(6) . . . . ?
In02 N2 C014 C012 176.4(4) . . . . ?
C01U C012 C014 N2 -0.1(7) . . . . ?
C01U C012 C014 C019 178.6(6) . . . . ?
C027 O00D C015 C033 -0.1(9) . . . . ?
C027 O00D C015 C016 179.8(5) . . . . ?
In02 O008 C016 C015 -170.8(4) . . . . ?
In02 O008 C016 C01E 10.1(8) . . . . ?
C033 C015 C016 O008 178.3(6) . . . . ?
O00D C015 C016 O008 -1.6(7) . . . . ?
C033 C015 C016 C01E -2.6(9) . . . . ?
O00D C015 C016 C01E 177.5(5) . . . . ?
O00B C00X C017 C025 179.7(5) . . . . ?
C01M C00X C017 C025 -1.5(8) . . . . ?
O00B C00X C017 C00Z -0.7(9) . . . . ?
C01M C00X C017 C00Z 178.1(5) . . . . ?
N00P C00Z C017 C025 167.0(5) . . . . ?
C02D C00Z C017 C025 -10.9(9) . . . . ?
N00P C00Z C017 C00X -12.6(9) . . . . ?
C02D C00Z C017 C00X 169.5(6) . . . . ?
C00Z N00P C018 C01B 174.5(6) . . . . ?
In01 N00P C018 C01B -7.7(8) . . . . ?
C00Z N00P C018 C01A -1.9(6) . . . . ?
In01 N00P C018 C01A 175.9(4) . . . . ?
N2 C014 C019 C01J 5.2(9) . . . . ?
C012 C014 C019 C01J -173.2(6) . . . . ?
N2 C014 C019 C01O -175.8(5) . . . . ?
C012 C014 C019 C01O 5.7(8) . . . . ?
C01B C018 C01A C02D -174.6(6) . . . . ?
N00P C018 C01A C02D 1.7(7) . . . . ?
N00P C018 C01B C021 -0.6(10) . . . . ?
C01A C018 C01B C021 175.0(6) . . . . ?
N00P C018 C01B C01Z -174.9(5) . . . . ?
C01A C018 C01B C01Z 0.7(9) . . . . ?
C014 N2 C01C C01U 0.9(6) . . . . ?
In02 N2 C01C C01U -175.9(4) . . . . ?
C014 N2 C01C C00V -176.9(5) . . . . ?
In02 N2 C01C C00V 6.3(8) . . . . ?
C01G C00V C01C N2 -8.2(9) . . . . ?
C023 C00V C01C N2 170.3(5) . . . . ?
C01G C00V C01C C01U 174.5(6) . . . . ?
C023 C00V C01C C01U -7.0(9) . . . . ?
C011 N3 C01D C00W 178.4(5) . . . . ?
In03 N3 C01D C00W 11.6(8) . . . . ?
C011 N3 C01D C01Q -0.3(6) . . . . ?
In03 N3 C01D C01Q -167.1(4) . . . . ?
C01I C00W C01D N3 0.9(9) . . . . ?
C01N C00W C01D N3 -175.4(5) . . . . ?
C01I C00W C01D C01Q 179.3(6) . . . . ?
C01N C00W C01D C01Q 3.0(8) . . . . ?
O008 C016 C01E C02W -178.4(6) . . . . ?
C015 C016 C01E C02W 2.6(8) . . . . ?
O008 C016 C01E C01P 1.0(9) . . . . ?
C015 C016 C01E C01P -178.1(5) . . . . ?
C01I N4 C01F C01K -1.7(6) . . . . ?
In03 N4 C01F C01K -174.6(4) . . . . ?
C01I N4 C01F C010 177.3(5) . . . . ?
In03 N4 C01F C010 4.4(8) . . . . ?
C031 C010 C01F N4 171.6(6) . . . . ?
C02E C010 C01F N4 -9.4(9) . . . . ?
C031 C010 C01F C01K -9.5(9) . . . . ?
C02E C010 C01F C01K 169.5(6) . . . . ?
In02 O00A C01G C00V 11.5(8) . . . . ?
In02 O00A C01G C01L -170.0(4) . . . . ?
C023 C00V C01G O00A -179.8(5) . . . . ?
C01C C00V C01G O00A -1.2(9) . . . . ?
C023 C00V C01G C01L 1.8(8) . . . . ?
C01C C00V C01G C01L -179.6(5) . . . . ?
C01F N4 C01I C00W -176.4(5) . . . . ?
In03 N4 C01I C00W -3.2(8) . . . . ?
C01F N4 C01I C022 1.2(6) . . . . ?
In03 N4 C01I C022 174.4(4) . . . . ?
C01D C00W C01I N4 -5.5(10) . . . . ?
C01N C00W C01I N4 170.7(5) . . . . ?
C01D C00W C01I C022 177.4(6) . . . . ?
C01N C00W C01I C022 -6.4(9) . . . . ?
C014 C019 C01J N1 0.2(9) . . . . ?
C01O C019 C01J N1 -178.8(5) . . . . ?
C014 C019 C01J C026 176.0(6) . . . . ?
C01O C019 C01J C026 -2.9(8) . . . . ?
C01P N1 C01J C019 175.2(5) . . . . ?
In02 N1 C01J C019 -7.6(8) . . . . ?
C01P N1 C01J C026 -1.3(6) . . . . ?
In02 N1 C01J C026 175.9(4) . . . . ?
N4 C01F C01K C022 1.6(7) . . . . ?
C010 C01F C01K C022 -177.4(6) . . . . ?
C02V O00F C01L C02N 10.8(9) . . . . ?
C02V O00F C01L C01G -169.9(5) . . . . ?
O00A C01G C01L O00F 0.4(7) . . . . ?
C00V C01G C01L O00F 179.0(5) . . . . ?
O00A C01G C01L C02N 179.8(5) . . . . ?
C00V C01G C01L C02N -1.7(9) . . . . ?
C02H O00H C01M C02T 2.7(8) . . . . ?
C02H O00H C01M C00X -176.9(5) . . . . ?
O00B C00X C01M O00H -0.4(7) . . . . ?
C017 C00X C01M O00H -179.4(5) . . . . ?
O00B C00X C01M C02T -180.0(5) . . . . ?
C017 C00X C01M C02T 1.1(8) . . . . ?
C01I C00W C01N C01W 93.2(7) . . . . ?
C01D C00W C01N C01W -90.1(7) . . . . ?
C01I C00W C01N C037 -88.7(7) . . . . ?
C01D C00W C01N C037 88.0(7) . . . . ?
C01J C019 C01O C020 79.8(6) . . . . ?
C014 C019 C01O C020 -99.3(6) . . . . ?
C01J C019 C01O C01Y -93.3(6) . . . . ?
C014 C019 C01O C01Y 87.6(7) . . . . ?
C01J N1 C01P C024 0.5(6) . . . . ?
In02 N1 C01P C024 -176.6(4) . . . . ?
C01J N1 C01P C01E -178.3(5) . . . . ?
In02 N1 C01P C01E 4.5(8) . . . . ?
C02W C01E C01P N1 170.5(6) . . . . ?
C016 C01E C01P N1 -8.9(9) . . . . ?
C02W C01E C01P C024 -8.2(9) . . . . ?
C016 C01E C01P C024 172.5(6) . . . . ?
N3 C01D C01Q C01R -0.7(7) . . . . ?
C00W C01D C01Q C01R -179.4(6) . . . . ?
C01D C01Q C01R C011 1.4(7) . . . . ?
N3 C011 C01R C01Q -1.6(7) . . . . ?
C013 C011 C01R C01Q 178.8(5) . . . . ?
C021 N00R C01T C01V -2.0(7) . . . . ?
In01 N00R C01T C01V 173.6(4) . . . . ?
C021 N00R C01T C01X 175.6(6) . . . . ?
In01 N00R C01T C01X -8.7(9) . . . . ?
C014 C012 C01U C01C 0.6(7) . . . . ?
N2 C01C C01U C012 -0.9(7) . . . . ?
C00V C01C C01U C012 176.7(6) . . . . ?
C021 C01S C01V C01T 0.0(7) . . . . ?
N00R C01T C01V C01S 1.3(7) . . . . ?
C01X C01T C01V C01S -176.3(6) . . . . ?
C037 C01N C01W C029 -3.0(10) . . . . ?
C00W C01N C01W C029 175.1(6) . . . . ?
C037 C01N C01W C03A 176.9(6) . . . . ?
C00W C01N C01W C03A -5.0(9) . . . . ?
N00R C01T C01X C02K -164.0(6) . . . . ?
C01V C01T C01X C02K 13.2(10) . . . . ?
N00R C01T C01X C02C 15.4(10) . . . . ?
C01V C01T C01X C02C -167.4(6) . . . . ?
C020 C01O C01Y C02Q -5.6(9) . . . . ?
C019 C01O C01Y C02Q 167.4(6) . . . . ?
C020 C01O C01Y C03F 176.1(6) . . . . ?
C019 C01O C01Y C03F -10.9(9) . . . . ?
C018 C01B C01Z C02Z -104.1(7) . . . . ?
C021 C01B C01Z C02Z 80.8(7) . . . . ?
C018 C01B C01Z C02J 81.3(7) . . . . ?
C021 C01B C01Z C02J -93.9(7) . . . . ?
C01Y C01O C020 C02F 4.3(8) . . . . ?
C019 C01O C020 C02F -168.7(5) . . . . ?
C01Y C01O C020 C030 -175.5(5) . . . . ?
C019 C01O C020 C030 11.4(8) . . . . ?
C01T N00R C021 C01B -172.8(6) . . . . ?
In01 N00R C021 C01B 11.5(8) . . . . ?
C01T N00R C021 C01S 2.0(7) . . . . ?
In01 N00R C021 C01S -173.7(4) . . . . ?
C018 C01B C021 N00R -1.5(10) . . . . ?
C01Z C01B C021 N00R 173.1(5) . . . . ?
C018 C01B C021 C01S -175.2(6) . . . . ?
C01Z C01B C021 C01S -0.7(9) . . . . ?
C01V C01S C021 N00R -1.1(7) . . . . ?
C01V C01S C021 C01B 173.5(6) . . . . ?
C01F C01K C022 C01I -0.8(7) . . . . ?
N4 C01I C022 C01K -0.2(7) . . . . ?
C00W C01I C022 C01K 177.4(6) . . . . ?
C01G C00V C023 C036 -1.0(10) . . . . ?
C01C C00V C023 C036 -179.6(6) . . . . ?
N1 C01P C024 C026 0.5(7) . . . . ?
C01E C01P C024 C026 179.3(6) . . . . ?
C00X C017 C025 C032 0.4(9) . . . . ?
C00Z C017 C025 C032 -179.2(6) . . . . ?
C01P C024 C026 C01J -1.3(7) . . . . ?
C019 C01J C026 C024 -174.8(6) . . . . ?
N1 C01J C026 C024 1.6(7) . . . . ?
C01N C01W C029 C02M 1.7(10) . . . . ?
C03A C01W C029 C02M -178.2(6) . . . . ?
C03G O10 C02A C03C 7.1(11) . . . . ?
C03G O10 C02A C02E -173.2(6) . . . . ?
In01 O004 C02C C02R 160.1(4) . . . . ?
In01 O004 C02C C01X -19.7(8) . . . . ?
C02K C01X C02C O004 179.2(6) . . . . ?
C01T C01X C02C O004 -0.1(10) . . . . ?
C02K C01X C02C C02R -0.6(9) . . . . ?
C01T C01X C02C C02R -179.9(6) . . . . ?
C018 C01A C02D C00Z -0.9(7) . . . . ?
N00P C00Z C02D C01A -0.2(7) . . . . ?
C017 C00Z C02D C01A 178.0(6) . . . . ?
In03 O00C C02E C02A -169.2(4) . . . . ?
In03 O00C C02E C010 11.5(8) . . . . ?
O10 C02A C02E O00C 0.6(8) . . . . ?
C03C C02A C02E O00C -179.6(6) . . . . ?
O10 C02A C02E C010 180.0(5) . . . . ?
C03C C02A C02E C010 -0.3(10) . . . . ?
C031 C010 C02E O00C 180.0(6) . . . . ?
C01F C010 C02E O00C 1.1(10) . . . . ?
C031 C010 C02E C02A 0.7(9) . . . . ?
C01F C010 C02E C02A -178.2(6) . . . . ?
C02Q C02B C02F C020 -5.2(9) . . . . ?
C03B C02B C02F C020 174.8(6) . . . . ?
C01O C020 C02F C02B 1.1(9) . . . . ?
C030 C020 C02F C02B -179.1(6) . . . . ?
C02L C028 C02G C013 -2.8(10) . . . . ?
C00U C013 C02G C028 2.2(9) . . . . ?
C011 C013 C02G C028 -177.0(6) . . . . ?
C02O C01H C02I C02J 0.9(10) . . . . ?
C02X C01H C02I C02J -176.6(6) . . . . ?
C01H C02I C02J C01Z -0.1(9) . . . . ?
C01H C02I C02J C034 177.3(6) . . . . ?
C02Z C01Z C02J C02I -1.1(9) . . . . ?
C01B C01Z C02J C02I 173.6(6) . . . . ?
C02Z C01Z C02J C034 -178.6(6) . . . . ?
C01B C01Z C02J C034 -3.9(9) . . . . ?
C02C C01X C02K C035 0.7(10) . . . . ?
C01T C01X C02K C035 -179.9(7) . . . . ?
O00E C00Y C02L C028 179.4(5) . . . . ?
C00U C00Y C02L C028 -1.0(9) . . . . ?
C02G C028 C02L C00Y 2.1(9) . . . . ?
C01W C029 C02M C02Y 0.3(10) . . . . ?
C01W C029 C02M C03D 179.9(6) . . . . ?
O00F C01L C02N C036 179.9(6) . . . . ?
C01G C01L C02N C036 0.6(10) . . . . ?
C02I C01H C02O C02Z -0.5(10) . . . . ?
C02X C01H C02O C02Z 177.1(6) . . . . ?
C02F C02B C02Q C01Y 4.0(10) . . . . ?
C03B C02B C02Q C01Y -176.0(6) . . . . ?
C01O C01Y C02Q C02B 1.4(10) . . . . ?
C03F C01Y C02Q C02B 179.7(6) . . . . ?
C02S O00G C02R C02P -8.1(9) . . . . ?
C02S O00G C02R C02C 172.8(5) . . . . ?
C035 C02P C02R O00G -179.1(6) . . . . ?
C035 C02P C02R C02C -0.1(10) . . . . ?
O004 C02C C02R O00G -0.4(8) . . . . ?
C01X C02C C02R O00G 179.4(5) . . . . ?
O004 C02C C02R C02P -179.5(6) . . . . ?
C01X C02C C02R C02P 0.3(9) . . . . ?
O00H C01M C02T C032 -179.1(6) . . . . ?
C00X C01M C02T C032 0.4(9) . . . . ?
C016 C01E C02W C039 -1.3(11) . . . . ?
C01P C01E C02W C039 179.3(7) . . . . ?
C029 C02M C02Y C037 -1.1(11) . . . . ?
C03D C02M C02Y C037 179.3(7) . . . . ?
C02J C01Z C02Z C02O 1.6(10) . . . . ?
C01B C01Z C02Z C02O -173.0(6) . . . . ?
C02J C01Z C02Z C03K -179.7(7) . . . . ?
C01B C01Z C02Z C03K 5.7(10) . . . . ?
C01H C02O C02Z C01Z -0.8(10) . . . . ?
C01H C02O C02Z C03K -179.5(7) . . . . ?
C02E C010 C031 C03E 0.4(11) . . . . ?
C01F C010 C031 C03E 179.4(7) . . . . ?
C017 C025 C032 C02T 1.1(10) . . . . ?
C01M C02T C032 C025 -1.5(10) . . . . ?
O00D C015 C033 C039 -179.0(7) . . . . ?
C016 C015 C033 C039 1.1(10) . . . . ?
C01X C02K C035 C02P -0.5(11) . . . . ?
C02R C02P C035 C02K 0.2(11) . . . . ?
C00V C023 C036 C02N -0.1(11) . . . . ?
C01L C02N C036 C023 0.3(11) . . . . ?
C02M C02Y C037 C01N -0.1(11) . . . . ?
C02M C02Y C037 C03H -177.0(7) . . . . ?
C01W C01N C037 C02Y 2.2(10) . . . . ?
C00W C01N C037 C02Y -175.9(6) . . . . ?
C01W C01N C037 C03H 179.1(7) . . . . ?
C00W C01N C037 C03H 1.0(10) . . . . ?
C01E C02W C039 C033 -0.2(13) . . . . ?
C015 C033 C039 C02W 0.3(12) . . . . ?
O10 C02A C03C C03E 178.4(7) . . . . ?
C02E C02A C03C C03E -1.3(12) . . . . ?
C010 C031 C03E C03C -2.0(13) . . . . ?
C02A C03C C03E C031 2.5(13) . . . . ?
C43 C40 C41 C42 -169(2) . . . . ?
C41 C40 C43 C44 -162(3) . . . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -3.083
_refine_diff_density_rms         0.131



# SQUEEZE RESULTS (Version = 301115)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 109 16 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol, and pentane'
