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

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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1411468'
_audit_update_record             
;
2015-10-31 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Corrole-BODIPY Hybrid'
_chemical_name_common            'Corrole-BODIPY dyads'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H57 B2 F19 Ga N11'
_chemical_formula_weight         1684.75

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.5257(16)
_cell_length_b                   16.4162(18)
_cell_length_c                   31.249(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7451.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.98

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE CMOS-type PHOTON 100'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            164870
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         24.508
_diffrn_reflns_theta_full        24.508
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12354
_reflns_number_gt                9066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       'APEX2(Bruker, 2014)'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'PLATON(Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
All non-hydrogen atoms in host molecule were refined aniotropically.
SADI, EADP, DFIX, FLAT restraints and AFIX 66 
were applied in the refinement of 
solvent molecules isotropically(one Pyridine and one toluene). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+12.0691P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12354
_refine_ls_number_parameters     1002
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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 0.72947(7) 0.47153(5) 0.63225(3) 0.0288(3) Uani 1 1 d . . . . .
F10 F 0.5638(4) 0.7317(3) 0.55272(16) 0.0443(13) Uani 1 1 d . . . . .
F14 F 0.8618(4) 0.6679(3) 0.50433(18) 0.0480(14) Uani 1 1 d . . . . .
F9 F 0.9008(4) 0.2679(4) 0.52658(18) 0.0517(15) Uani 1 1 d . . . . .
F8 F 0.9103(4) 0.1409(4) 0.47231(18) 0.0526(16) Uani 1 1 d . . . . .
F7 F 0.7539(5) 0.0710(3) 0.44255(14) 0.0523(16) Uani 1 1 d . . . . .
F1 F 0.7266(4) 0.9796(3) 0.52254(15) 0.0513(14) Uani 1 1 d . . . . .
F5 F 0.5784(4) 0.2538(4) 0.52277(18) 0.0533(16) Uani 1 1 d . . . . .
F12 F 0.7011(5) 0.8852(3) 0.44410(17) 0.0586(17) Uani 1 1 d . . . . .
F2 F 0.7913(4) 1.0394(3) 0.58029(19) 0.0593(17) Uani 1 1 d . . . . .
F3 F 0.7584(5) 0.8094(3) 0.8653(2) 0.0654(17) Uani 1 1 d . . . . .
N1 N 0.5767(5) 0.4683(4) 0.6380(2) 0.0317(16) Uani 1 1 d . . . . .
F13 F 0.8528(4) 0.7907(4) 0.44855(19) 0.0565(16) Uani 1 1 d . . . . .
F6 F 0.5874(4) 0.1283(4) 0.46891(19) 0.0603(17) Uani 1 1 d . . . . .
F19 F 0.5934(5) 0.2593(4) 0.7486(2) 0.076(2) Uani 1 1 d . . . . .
F11 F 0.5568(4) 0.8563(4) 0.49752(19) 0.0583(16) Uani 1 1 d . . . . .
N5 N 0.7352(5) 0.3552(3) 0.63636(18) 0.0249(15) Uani 1 1 d . . . . .
N4 N 0.7411(5) 0.4818(4) 0.69358(17) 0.0250(15) Uani 1 1 d . . . . .
F4 F 0.7614(5) 0.6984(4) 0.90712(15) 0.070(2) Uani 1 1 d . . . . .
F15 F 0.9107(5) 0.2961(6) 0.7564(2) 0.093(3) Uani 1 1 d . . . . .
N3 N 0.7288(5) 0.5891(4) 0.63728(19) 0.0261(15) Uani 1 1 d . . . . .
N10 N 0.8860(5) 0.4746(4) 0.6264(2) 0.0322(16) Uani 1 1 d . . . . .
N2 N 0.7212(5) 0.4779(4) 0.57123(18) 0.0259(15) Uani 1 1 d . . . . .
N8 N 0.6733(6) 0.6914(4) 0.8429(2) 0.0343(19) Uani 1 1 d . . . . .
N7 N 0.8311(5) 0.9009(4) 0.5652(2) 0.0369(19) Uani 1 1 d . . . . .
N6 N 0.6763(6) 0.9351(4) 0.5924(2) 0.0361(19) Uani 1 1 d . . . . .
C16 C 0.7447(6) 0.3092(4) 0.6733(2) 0.0240(19) Uani 1 1 d . . . . .
C32 C 0.7549(6) 0.6156(4) 0.7886(2) 0.028(2) Uani 1 1 d . . . . .
C19 C 0.7383(6) 0.3043(4) 0.6018(2) 0.0237(18) Uani 1 1 d . . . . .
C9 C 0.7463(6) 0.7059(4) 0.6732(2) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.7525 0.7438 0.6960 0.036 Uiso 1 1 calc R U . . .
N9 N 0.8430(6) 0.6943(5) 0.8403(2) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.7526(6) 0.5517(5) 0.7552(2) 0.0257(19) Uani 1 1 d . . . . .
F18 F 0.6003(6) 0.1486(5) 0.8115(3) 0.102(3) Uani 1 1 d . . . . .
C73 C 0.7333(6) 0.3305(4) 0.5591(2) 0.0254(19) Uani 1 1 d . . . . .
C11 C 0.7443(6) 0.5582(4) 0.7099(2) 0.0242(19) Uani 1 1 d . . . . .
C58 C 0.6364(6) 0.7463(6) 0.5277(3) 0.034(2) Uani 1 1 d . . . . .
C43 C 0.7399(6) 0.2658(5) 0.5262(2) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.7472(6) 0.4257(4) 0.7255(2) 0.0266(19) Uani 1 1 d . . . . .
C59 C 0.7152(6) 0.6960(5) 0.5309(2) 0.029(2) Uani 1 1 d . . . . .
C68 C 0.5230(7) 0.5137(6) 0.6130(3) 0.042(2) Uani 1 1 d . . . . .
H68 H 0.5508 0.5486 0.5925 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7417(6) 0.6201(5) 0.6772(2) 0.0236(18) Uani 1 1 d . . . . .
C20 C 0.7468(7) 0.8062(4) 0.6110(2) 0.029(2) Uani 1 1 d . . . . .
C45 C 0.8283(7) 0.1696(5) 0.4845(3) 0.037(2) Uani 1 1 d . . . . .
C33 C 0.6729(7) 0.6409(6) 0.8063(3) 0.035(2) Uani 1 1 d . . . . .
C46 C 0.7486(8) 0.1340(5) 0.4697(2) 0.037(3) Uani 1 1 d . . . . .
F16 F 0.9190(7) 0.1844(7) 0.8200(3) 0.128(4) Uani 1 1 d . . . . .
F17 F 0.7639(7) 0.1104(4) 0.8478(2) 0.103(3) Uani 1 1 d . . . . .
C48 C 0.6615(6) 0.2289(5) 0.5104(3) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.9097(7) 0.7858(6) 0.5827(3) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.7476(6) 0.3424(4) 0.7151(2) 0.0251(19) Uani 1 1 d . . . . .
C53 C 0.7529(7) 0.2814(5) 0.7510(2) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.7178(7) 0.4411(5) 0.5013(2) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.7181 0.4087 0.4761 0.038 Uiso 1 1 calc R U . . .
C44 C 0.8210(7) 0.2353(6) 0.5127(3) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.8254(7) 0.8270(5) 0.5880(3) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.7196(7) 0.6277(5) 0.5630(2) 0.030(2) Uani 1 1 d . . . . .
C71 C 0.7232(6) 0.4117(5) 0.5446(2) 0.028(2) Uani 1 1 d . . . . .
C56 C 0.7037(7) 0.8234(6) 0.4720(3) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.7402(6) 0.7246(4) 0.6299(2) 0.0277(19) Uani 1 1 d . . . . .
C4 C 0.7123(6) 0.5239(5) 0.5031(3) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.7064 0.5593 0.4791 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7166(6) 0.5488(5) 0.5471(2) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.7291(6) 0.6495(4) 0.6073(2) 0.0260(19) Uani 1 1 d . . . . .
C54 C 0.7835(7) 0.7131(5) 0.5032(3) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.7528(6) 0.2264(5) 0.6607(2) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.7590 0.1811 0.6795 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7532(6) 0.4694(5) 0.7644(2) 0.0307(19) Uani 1 1 d . . . . .
H13 H 0.7571 0.4460 0.7922 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7499(6) 0.2230(4) 0.6172(2) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.7548 0.1753 0.6001 0.034 Uiso 1 1 calc R U . . .
C47 C 0.6652(7) 0.1645(5) 0.4819(3) 0.034(2) Uani 1 1 d . . . . .
C55 C 0.7811(7) 0.7762(6) 0.4744(3) 0.039(2) Uani 1 1 d . . . . .
C69 C 0.4271(8) 0.5115(7) 0.6159(3) 0.051(3) Uani 1 1 d . . . . .
H69 H 0.3910 0.5455 0.5979 0.061 Uiso 1 1 calc R U . . .
C57 C 0.6311(7) 0.8090(6) 0.4987(3) 0.039(2) Uani 1 1 d . . . . .
C70 C 0.5801(7) 0.6222(6) 0.7966(3) 0.047(3) Uani 1 1 d . . . . .
C65 C 0.5346(7) 0.4203(7) 0.6664(3) 0.049(3) Uani 1 1 d . . . . .
H65 H 0.5715 0.3884 0.6851 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5855(8) 0.7018(7) 0.8544(3) 0.048(3) Uani 1 1 d . . . . .
C64 C 0.9284(7) 0.4956(5) 0.5903(3) 0.036(2) Uani 1 1 d . . . . .
H64 H 0.8919 0.5061 0.5657 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6737(9) 0.2413(6) 0.7656(3) 0.049(3) Uani 1 1 d . . . . .
C25 C 0.5968(7) 0.9759(7) 0.6001(3) 0.053(3) Uani 1 1 d . . . . .
C024 C 0.8390(7) 0.6426(6) 0.8041(3) 0.034(2) Uani 1 1 d . . . . .
C61 C 0.9404(7) 0.4568(8) 0.6594(3) 0.053(3) Uani 1 1 d . . . . .
H61 H 0.9127 0.4389 0.6852 0.064 Uiso 1 1 calc R U . . .
C36 C 0.9331(9) 0.7065(7) 0.8494(4) 0.059(3) Uani 1 1 d . . . . .
C66 C 0.4412(8) 0.4148(7) 0.6700(4) 0.060(3) Uani 1 1 d . . . . .
H66 H 0.4144 0.3789 0.6903 0.072 Uiso 1 1 calc R U . . .
C028 C 0.7577(10) 0.1652(7) 0.8155(3) 0.062(3) Uani 1 1 d . . . . .
C34 C 0.5278(8) 0.6613(7) 0.8270(3) 0.059(3) Uani 1 1 d . . . . .
H34 H 0.4625 0.6603 0.8288 0.071 Uiso 1 1 calc R U . . .
C23 C 0.9633(8) 0.8334(6) 0.5560(3) 0.050(3) Uani 1 1 d . . . . .
H23 H 1.0236 0.8206 0.5463 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9413(8) 0.7075(6) 0.6012(4) 0.050(3) Uani 1 1 d . . . . .
H31A H 0.9092 0.6624 0.5871 0.075 Uiso 1 1 calc R U . . .
H31B H 0.9278 0.7065 0.6319 0.075 Uiso 1 1 calc R U . . .
H31C H 1.0078 0.7018 0.5968 0.075 Uiso 1 1 calc R U . . .
C27 C 0.5865(7) 0.8565(6) 0.6357(4) 0.052(3) Uani 1 1 d . . . . .
C50 C 0.8388(10) 0.1997(8) 0.8017(4) 0.067(4) Uani 1 1 d . . . . .
C67 C 0.3857(7) 0.4618(7) 0.6439(4) 0.054(3) Uani 1 1 d . . . . .
H67 H 0.3205 0.4589 0.6458 0.065 Uiso 1 1 calc R U . . .
C02F C 0.6731(7) 0.8604(5) 0.6138(3) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.8316(8) 0.2598(7) 0.7692(3) 0.054(3) Uani 1 1 d . . . . .
C63 C 1.0226(8) 0.5029(6) 0.5867(4) 0.050(3) Uani 1 1 d . . . . .
H63 H 1.0499 0.5194 0.5605 0.060 Uiso 1 1 calc R U . . .
C51 C 0.6787(10) 0.1855(7) 0.7986(4) 0.064(3) Uani 1 1 d . . . . .
B1 B 0.7605(9) 0.7256(6) 0.8650(3) 0.042(3) Uani 1 1 d . . . . .
C39 C 0.9629(8) 0.5749(9) 0.7540(4) 0.071(4) Uani 1 1 d . . . . .
H39A H 1.0301 0.5783 0.7520 0.107 Uiso 1 1 calc R U . . .
H39B H 0.9353 0.5956 0.7276 0.107 Uiso 1 1 calc R U . . .
H39C H 0.9446 0.5180 0.7583 0.107 Uiso 1 1 calc R U . . .
C24 C 0.9134(7) 0.9037(6) 0.5457(3) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.5441(7) 0.5706(9) 0.7604(3) 0.069(4) Uani 1 1 d . . . . .
H42A H 0.4768 0.5681 0.7620 0.104 Uiso 1 1 calc R U . . .
H42B H 0.5696 0.5155 0.7627 0.104 Uiso 1 1 calc R U . . .
H42C H 0.5626 0.5947 0.7331 0.104 Uiso 1 1 calc R U . . .
B2 B 0.7562(8) 0.9665(6) 0.5642(3) 0.041(3) Uani 1 1 d . . . . .
C60 C 1.0342(8) 0.4630(10) 0.6578(3) 0.075(4) Uani 1 1 d . . . . .
H60 H 1.0698 0.4510 0.6825 0.090 Uiso 1 1 calc R U . . .
C62 C 1.0758(7) 0.4859(7) 0.6215(3) 0.055(3) Uani 1 1 d . . . . .
H62 H 1.1409 0.4901 0.6200 0.066 Uiso 1 1 calc R U . . .
C40 C 0.9635(9) 0.7540(8) 0.8877(4) 0.077(4) Uani 1 1 d . . . . .
H40A H 0.9264 0.8037 0.8901 0.116 Uiso 1 1 calc R U . . .
H40B H 1.0285 0.7686 0.8846 0.116 Uiso 1 1 calc R U . . .
H40C H 0.9554 0.7208 0.9135 0.116 Uiso 1 1 calc R U . . .
C41 C 0.5592(9) 0.7488(7) 0.8948(3) 0.065(3) Uani 1 1 d . . . . .
H41A H 0.5761 0.7168 0.9201 0.097 Uiso 1 1 calc R U . . .
H41B H 0.4926 0.7587 0.8949 0.097 Uiso 1 1 calc R U . . .
H41C H 0.5919 0.8010 0.8953 0.097 Uiso 1 1 calc R U . . .
C38 C 0.9299(7) 0.6258(7) 0.7916(3) 0.051(3) Uani 1 1 d . . . . .
C26 C 0.5422(8) 0.9292(7) 0.6263(4) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.4830 0.9444 0.6365 0.071 Uiso 1 1 calc R U . . .
C28 C 0.5464(9) 0.7895(7) 0.6615(4) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.5808 0.7840 0.6883 0.102 Uiso 1 1 calc R U . . .
H28B H 0.5502 0.7384 0.6453 0.102 Uiso 1 1 calc R U . . .
H28C H 0.4818 0.8017 0.6678 0.102 Uiso 1 1 calc R U . . .
C30 C 0.9412(8) 0.9737(7) 0.5179(4) 0.068(3) Uani 1 1 d . . . . .
H30A H 0.8988 0.9778 0.4936 0.102 Uiso 1 1 calc R U . . .
H30B H 1.0040 0.9649 0.5073 0.102 Uiso 1 1 calc R U . . .
H30C H 0.9391 1.0243 0.5346 0.102 Uiso 1 1 calc R U . . .
C37 C 0.9877(8) 0.6666(8) 0.8206(4) 0.068(4) Uani 1 1 d . . . . .
H37 H 1.0531 0.6665 0.8203 0.081 Uiso 1 1 calc R U . . .
C120 C 0.5757(9) 1.0563(7) 0.5798(4) 0.073(4) Uani 1 1 d . . . . .
H12A H 0.6271 1.0938 0.5846 0.110 Uiso 1 1 calc R U . . .
H12B H 0.5195 1.0789 0.5925 0.110 Uiso 1 1 calc R U . . .
H12C H 0.5665 1.0488 0.5490 0.110 Uiso 1 1 calc R U . . .
C84 C 0.8487(12) 0.3655(10) 0.8743(5) 0.103(5) Uiso 1 1 d . . . . .
H84 H 0.8969 0.3299 0.8658 0.123 Uiso 1 1 calc R U . . .
N85 N 0.7667(10) 0.3335(8) 0.8826(4) 0.099(4) Uiso 1 1 d . . . . .
C86 C 0.6995(12) 0.3827(11) 0.8927(5) 0.103(5) Uiso 1 1 d . . . . .
H86 H 0.6406 0.3605 0.8989 0.123 Uiso 1 1 calc R U . . .
C87 C 0.7118(10) 0.4677(9) 0.8945(4) 0.086(4) Uiso 1 1 d . . . . .
H87 H 0.6620 0.5035 0.9003 0.103 Uiso 1 1 calc R U . . .
C88 C 0.7929(10) 0.4942(9) 0.8881(4) 0.084(4) Uiso 1 1 d . . . . .
H88 H 0.8011 0.5513 0.8911 0.101 Uiso 1 1 calc R U . . .
C83 C 0.8687(12) 0.4511(11) 0.8773(5) 0.106(5) Uiso 1 1 d . . . . .
H83 H 0.9277 0.4743 0.8724 0.127 Uiso 1 1 calc R U . . .
C90 C 0.7624(12) 0.9768(11) 0.7081(6) 0.154(4) Uiso 1 1 d D . . . .
C91 C 0.8409(12) 0.9485(11) 0.6890(6) 0.154(4) Uiso 1 1 d D . . . .
H91 H 0.8600 0.9729 0.6629 0.184 Uiso 1 1 calc R U . . .
C92 C 0.8933(12) 0.8866(12) 0.7056(6) 0.154(4) Uiso 1 1 d D . . . .
H92 H 0.9469 0.8677 0.6913 0.184 Uiso 1 1 calc R U . . .
C93 C 0.8650(13) 0.8527(12) 0.7442(6) 0.154(4) Uiso 1 1 d D . . . .
H93 H 0.9004 0.8118 0.7581 0.184 Uiso 1 1 calc R U . . .
C94 C 0.7831(14) 0.8810(13) 0.7618(6) 0.154(4) Uiso 1 1 d D . . . .
H94 H 0.7619 0.8551 0.7871 0.184 Uiso 1 1 calc R U . . .
C95 C 0.7313(13) 0.9417(12) 0.7461(6) 0.154(4) Uiso 1 1 d D . . . .
H95 H 0.6768 0.9597 0.7600 0.184 Uiso 1 1 calc R U . . .
C96 C 0.703(2) 1.043(2) 0.6871(12) 0.51(4) Uiso 1 1 d D . . . .
H96A H 0.6501 1.0546 0.7056 0.771 Uiso 1 1 calc R U . . .
H96B H 0.7397 1.0920 0.6831 0.771 Uiso 1 1 calc R U . . .
H96C H 0.6811 1.0230 0.6593 0.771 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 N2 1.914(6) . ?
Ga1 N5 1.916(6) . ?
Ga1 N4 1.931(5) . ?
Ga1 N3 1.937(6) . ?
Ga1 N1 2.227(7) . ?
Ga1 N10 2.281(7) . ?
F10 C58 1.335(10) . ?
F14 C54 1.358(10) . ?
F9 C44 1.349(11) . ?
F8 C45 1.337(11) . ?
F7 C46 1.341(9) . ?
F1 B2 1.388(12) . ?
F5 C48 1.331(10) . ?
F12 C56 1.340(10) . ?
F2 B2 1.394(11) . ?
F3 B1 1.376(11) . ?
N1 C68 1.332(11) . ?
N1 C65 1.336(12) . ?
F13 C55 1.339(11) . ?
F6 C47 1.340(11) . ?
F19 C52 1.315(13) . ?
F11 C57 1.331(11) . ?
N5 C19 1.366(9) . ?
N5 C16 1.385(9) . ?
N4 C11 1.355(9) . ?
N4 C14 1.359(9) . ?
F4 B1 1.389(12) . ?
F15 C49 1.355(14) . ?
N3 C10 1.361(9) . ?
N3 C7 1.363(9) . ?
N10 C61 1.330(12) . ?
N10 C64 1.332(11) . ?
N2 C71 1.369(10) . ?
N2 C5 1.389(10) . ?
N8 C35 1.337(13) . ?
N8 C33 1.413(11) . ?
N8 B1 1.548(14) . ?
N7 C24 1.342(12) . ?
N7 C21 1.410(11) . ?
N7 B2 1.531(13) . ?
N6 C25 1.357(12) . ?
N6 C02F 1.398(11) . ?
N6 B2 1.544(13) . ?
C16 C15 1.417(10) . ?
C16 C17 1.421(10) . ?
C32 C33 1.378(12) . ?
C32 C024 1.387(12) . ?
C32 C12 1.479(10) . ?
C19 C73 1.405(10) . ?
C19 C18 1.429(11) . ?
C9 C8 1.392(11) . ?
C9 C10 1.416(11) . ?
C9 H9 0.9500 . ?
N9 C36 1.353(14) . ?
N9 C024 1.416(11) . ?
N9 B1 1.516(14) . ?
C12 C13 1.381(11) . ?
C12 C11 1.426(10) . ?
F18 C51 1.352(14) . ?
C73 C71 1.415(11) . ?
C73 C43 1.481(10) . ?
C11 C10 1.440(11) . ?
C58 C57 1.373(13) . ?
C58 C59 1.414(13) . ?
C43 C44 1.348(13) . ?
C43 C48 1.381(12) . ?
C14 C15 1.406(11) . ?
C14 C13 1.416(10) . ?
C59 C54 1.346(12) . ?
C59 C6 1.508(11) . ?
C68 C69 1.397(15) . ?
C68 H68 0.9500 . ?
C20 C21 1.391(13) . ?
C20 C02F 1.395(12) . ?
C20 C8 1.467(10) . ?
C45 C46 1.376(14) . ?
C45 C44 1.396(13) . ?
C33 C70 1.415(14) . ?
C46 C47 1.365(14) . ?
F16 C50 1.321(14) . ?
F17 C028 1.357(12) . ?
C48 C47 1.384(12) . ?
C22 C23 1.385(14) . ?
C22 C21 1.409(13) . ?
C22 C31 1.482(13) . ?
C15 C53 1.505(10) . ?
C53 C49 1.325(14) . ?
C53 C52 1.403(14) . ?
C3 C4 1.363(12) . ?
C3 C71 1.437(11) . ?
C3 H3 0.9500 . ?
C6 C5 1.388(11) . ?
C6 C7 1.436(10) . ?
C56 C57 1.365(14) . ?
C56 C55 1.366(14) . ?
C8 C7 1.429(10) . ?
C4 C5 1.437(11) . ?
C4 H4 0.9500 . ?
C54 C55 1.374(12) . ?
C17 C18 1.363(11) . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C69 C67 1.340(15) . ?
C69 H69 0.9500 . ?
C70 C34 1.376(14) . ?
C70 C42 1.505(14) . ?
C65 C66 1.364(15) . ?
C65 H65 0.9500 . ?
C35 C34 1.371(15) . ?
C35 C41 1.527(13) . ?
C64 C63 1.377(15) . ?
C64 H64 0.9500 . ?
C52 C51 1.380(15) . ?
C25 C26 1.376(15) . ?
C25 C120 1.495(15) . ?
C024 C38 1.405(14) . ?
C61 C60 1.366(15) . ?
C61 H61 0.9500 . ?
C36 C37 1.366(16) . ?
C36 C40 1.494(14) . ?
C66 C67 1.381(16) . ?
C66 H66 0.9500 . ?
C028 C51 1.307(17) . ?
C028 C50 1.376(18) . ?
C34 H34 0.9500 . ?
C23 C24 1.400(14) . ?
C23 H23 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 C26 1.387(15) . ?
C27 C02F 1.433(14) . ?
C27 C28 1.482(15) . ?
C50 C49 1.420(16) . ?
C67 H67 0.9500 . ?
C63 C62 1.362(15) . ?
C63 H63 0.9500 . ?
C39 C38 1.520(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C24 C30 1.497(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C60 C62 1.341(15) . ?
C60 H60 0.9500 . ?
C62 H62 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 C37 1.406(14) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C84 N85 1.328(19) . ?
C84 C83 1.44(2) . ?
C84 H84 0.9500 . ?
N85 C86 1.305(19) . ?
C86 C87 1.41(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.271(18) . ?
C87 H87 0.9500 . ?
C88 C83 1.352(19) . ?
C88 H88 0.9500 . ?
C83 H83 0.9500 . ?
C90 C91 1.369(12) . ?
C90 C95 1.394(12) . ?
C90 C96 1.5296(15) . ?
C91 C92 1.371(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.391(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.391(12) . ?
C93 H93 0.9500 . ?
C94 C95 1.341(12) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
N2 Ga1 N5 97.1(3) . . ?
N2 Ga1 N4 171.8(3) . . ?
N5 Ga1 N4 90.9(2) . . ?
N2 Ga1 N3 91.5(3) . . ?
N5 Ga1 N3 171.2(2) . . ?
N4 Ga1 N3 80.4(3) . . ?
N2 Ga1 N1 91.1(3) . . ?
N5 Ga1 N1 90.8(3) . . ?
N4 Ga1 N1 90.5(3) . . ?
N3 Ga1 N1 90.7(3) . . ?
N2 Ga1 N10 89.0(3) . . ?
N5 Ga1 N10 89.1(3) . . ?
N4 Ga1 N10 89.4(3) . . ?
N3 Ga1 N10 89.4(3) . . ?
N1 Ga1 N10 179.9(3) . . ?
C68 N1 C65 116.9(8) . . ?
C68 N1 Ga1 121.5(6) . . ?
C65 N1 Ga1 121.6(6) . . ?
C19 N5 C16 108.8(6) . . ?
C19 N5 Ga1 123.9(5) . . ?
C16 N5 Ga1 127.1(5) . . ?
C11 N4 C14 110.4(6) . . ?
C11 N4 Ga1 117.2(5) . . ?
C14 N4 Ga1 132.4(5) . . ?
C10 N3 C7 111.0(6) . . ?
C10 N3 Ga1 116.5(5) . . ?
C7 N3 Ga1 132.0(5) . . ?
C61 N10 C64 115.9(8) . . ?
C61 N10 Ga1 121.7(6) . . ?
C64 N10 Ga1 122.3(6) . . ?
C71 N2 C5 109.7(6) . . ?
C71 N2 Ga1 124.1(5) . . ?
C5 N2 Ga1 126.2(5) . . ?
C35 N8 C33 106.8(8) . . ?
C35 N8 B1 127.9(8) . . ?
C33 N8 B1 125.3(8) . . ?
C24 N7 C21 108.1(8) . . ?
C24 N7 B2 127.0(8) . . ?
C21 N7 B2 124.9(8) . . ?
C25 N6 C02F 108.7(8) . . ?
C25 N6 B2 125.1(8) . . ?
C02F N6 B2 126.2(8) . . ?
N5 C16 C15 124.2(6) . . ?
N5 C16 C17 107.5(6) . . ?
C15 C16 C17 128.2(7) . . ?
C33 C32 C024 121.6(7) . . ?
C33 C32 C12 118.5(8) . . ?
C024 C32 C12 119.5(8) . . ?
N5 C19 C73 124.3(7) . . ?
N5 C19 C18 108.0(6) . . ?
C73 C19 C18 127.7(7) . . ?
C8 C9 C10 107.6(6) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
C36 N9 C024 107.3(8) . . ?
C36 N9 B1 127.4(8) . . ?
C024 N9 B1 125.3(8) . . ?
C13 C12 C11 106.3(6) . . ?
C13 C12 C32 123.2(6) . . ?
C11 C12 C32 130.4(7) . . ?
C19 C73 C71 126.7(7) . . ?
C19 C73 C43 115.9(6) . . ?
C71 C73 C43 117.5(6) . . ?
N4 C11 C12 107.9(6) . . ?
N4 C11 C10 112.7(6) . . ?
C12 C11 C10 139.4(7) . . ?
F10 C58 C57 118.5(8) . . ?
F10 C58 C59 119.6(7) . . ?
C57 C58 C59 121.9(8) . . ?
C44 C43 C48 116.6(7) . . ?
C44 C43 C73 122.7(8) . . ?
C48 C43 C73 120.6(8) . . ?
N4 C14 C15 119.4(6) . . ?
N4 C14 C13 107.0(6) . . ?
C15 C14 C13 133.6(7) . . ?
C54 C59 C58 115.5(8) . . ?
C54 C59 C6 123.5(8) . . ?
C58 C59 C6 121.0(8) . . ?
N1 C68 C69 122.1(9) . . ?
N1 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
N3 C10 C9 107.3(6) . . ?
N3 C10 C11 113.0(6) . . ?
C9 C10 C11 139.8(7) . . ?
C21 C20 C02F 120.4(7) . . ?
C21 C20 C8 119.1(8) . . ?
C02F C20 C8 120.4(8) . . ?
F8 C45 C46 120.2(8) . . ?
F8 C45 C44 121.3(9) . . ?
C46 C45 C44 118.5(9) . . ?
C32 C33 N8 119.9(8) . . ?
C32 C33 C70 132.2(8) . . ?
N8 C33 C70 107.8(8) . . ?
F7 C46 C47 120.7(9) . . ?
F7 C46 C45 119.5(9) . . ?
C47 C46 C45 119.8(7) . . ?
F5 C48 C43 120.7(8) . . ?
F5 C48 C47 117.2(8) . . ?
C43 C48 C47 122.1(8) . . ?
C23 C22 C21 106.7(8) . . ?
C23 C22 C31 123.4(10) . . ?
C21 C22 C31 129.9(9) . . ?
C14 C15 C16 125.8(6) . . ?
C14 C15 C53 118.5(6) . . ?
C16 C15 C53 115.7(6) . . ?
C49 C53 C52 116.2(9) . . ?
C49 C53 C15 122.8(9) . . ?
C52 C53 C15 120.9(8) . . ?
C4 C3 C71 107.5(7) . . ?
C4 C3 H3 126.3 . . ?
C71 C3 H3 126.3 . . ?
C43 C44 F9 120.3(8) . . ?
C43 C44 C45 123.3(9) . . ?
F9 C44 C45 116.4(9) . . ?
C20 C21 C22 130.9(8) . . ?
C20 C21 N7 121.4(8) . . ?
C22 C21 N7 107.6(8) . . ?
C5 C6 C7 125.5(7) . . ?
C5 C6 C59 116.9(7) . . ?
C7 C6 C59 117.5(7) . . ?
N2 C71 C73 123.7(6) . . ?
N2 C71 C3 107.7(7) . . ?
C73 C71 C3 128.5(7) . . ?
F12 C56 C57 120.5(9) . . ?
F12 C56 C55 119.2(9) . . ?
C57 C56 C55 120.3(8) . . ?
C9 C8 C7 107.2(6) . . ?
C9 C8 C20 126.1(7) . . ?
C7 C8 C20 126.7(7) . . ?
C3 C4 C5 108.6(7) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
C6 C5 N2 125.9(7) . . ?
C6 C5 C4 127.7(7) . . ?
N2 C5 C4 106.5(6) . . ?
N3 C7 C8 106.8(6) . . ?
N3 C7 C6 118.7(7) . . ?
C8 C7 C6 134.4(7) . . ?
C59 C54 F14 119.1(8) . . ?
C59 C54 C55 124.0(9) . . ?
F14 C54 C55 116.8(8) . . ?
C18 C17 C16 108.1(7) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C12 C13 C14 108.4(6) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
C17 C18 C19 107.5(7) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
F6 C47 C46 120.1(8) . . ?
F6 C47 C48 120.1(9) . . ?
C46 C47 C48 119.6(9) . . ?
F13 C55 C56 120.5(8) . . ?
F13 C55 C54 120.6(9) . . ?
C56 C55 C54 118.9(9) . . ?
C67 C69 C68 120.5(10) . . ?
C67 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
F11 C57 C56 120.5(8) . . ?
F11 C57 C58 120.1(9) . . ?
C56 C57 C58 119.3(9) . . ?
C34 C70 C33 106.1(9) . . ?
C34 C70 C42 126.1(10) . . ?
C33 C70 C42 127.8(9) . . ?
N1 C65 C66 123.3(10) . . ?
N1 C65 H65 118.4 . . ?
C66 C65 H65 118.4 . . ?
N8 C35 C34 110.7(9) . . ?
N8 C35 C41 121.8(10) . . ?
C34 C35 C41 127.4(11) . . ?
N10 C64 C63 123.5(9) . . ?
N10 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
F19 C52 C51 119.8(11) . . ?
F19 C52 C53 119.4(8) . . ?
C51 C52 C53 120.8(11) . . ?
N6 C25 C26 108.7(9) . . ?
N6 C25 C120 122.4(10) . . ?
C26 C25 C120 128.8(10) . . ?
C32 C024 C38 132.0(8) . . ?
C32 C024 N9 120.5(8) . . ?
C38 C024 N9 107.5(8) . . ?
N10 C61 C60 123.3(10) . . ?
N10 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
N9 C36 C37 110.6(9) . . ?
N9 C36 C40 122.1(11) . . ?
C37 C36 C40 127.2(12) . . ?
C65 C66 C67 119.7(11) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C51 C028 F17 121.9(13) . . ?
C51 C028 C50 121.4(10) . . ?
F17 C028 C50 116.7(12) . . ?
C35 C34 C70 108.7(10) . . ?
C35 C34 H34 125.7 . . ?
C70 C34 H34 125.7 . . ?
C22 C23 C24 108.2(9) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C27 C02F 105.6(9) . . ?
C26 C27 C28 124.8(10) . . ?
C02F C27 C28 129.6(9) . . ?
F16 C50 C028 122.8(12) . . ?
F16 C50 C49 120.4(14) . . ?
C028 C50 C49 116.6(11) . . ?
C69 C67 C66 117.6(10) . . ?
C69 C67 H67 121.2 . . ?
C66 C67 H67 121.2 . . ?
C20 C02F N6 120.2(8) . . ?
C20 C02F C27 132.5(8) . . ?
N6 C02F C27 107.3(8) . . ?
C53 C49 F15 119.1(10) . . ?
C53 C49 C50 123.8(12) . . ?
F15 C49 C50 117.1(10) . . ?
C62 C63 C64 118.7(10) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C028 C51 F18 120.4(11) . . ?
C028 C51 C52 121.1(12) . . ?
F18 C51 C52 118.4(12) . . ?
F3 B1 F4 108.4(7) . . ?
F3 B1 N9 111.1(9) . . ?
F4 B1 N9 111.5(8) . . ?
F3 B1 N8 110.3(8) . . ?
F4 B1 N8 108.3(9) . . ?
N9 B1 N8 107.2(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C24 C23 109.3(9) . . ?
N7 C24 C30 121.9(10) . . ?
C23 C24 C30 128.8(10) . . ?
C70 C42 H42A 109.5 . . ?
C70 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C70 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F1 B2 F2 108.5(7) . . ?
F1 B2 N7 110.2(8) . . ?
F2 B2 N7 109.7(8) . . ?
F1 B2 N6 110.8(8) . . ?
F2 B2 N6 110.8(8) . . ?
N7 B2 N6 106.8(7) . . ?
C62 C60 C61 120.0(11) . . ?
C62 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C62 C63 118.5(10) . . ?
C60 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C024 C38 C37 106.8(9) . . ?
C024 C38 C39 128.2(9) . . ?
C37 C38 C39 125.0(10) . . ?
C25 C26 C27 109.8(10) . . ?
C25 C26 H26 125.1 . . ?
C27 C26 H26 125.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C37 C38 107.8(10) . . ?
C36 C37 H37 126.1 . . ?
C38 C37 H37 126.1 . . ?
C25 C120 H12A 109.5 . . ?
C25 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C25 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N85 C84 C83 123.7(16) . . ?
N85 C84 H84 118.1 . . ?
C83 C84 H84 118.1 . . ?
C86 N85 C84 118.3(15) . . ?
N85 C86 C87 121.8(17) . . ?
N85 C86 H86 119.1 . . ?
C87 C86 H86 119.1 . . ?
C88 C87 C86 116.8(16) . . ?
C88 C87 H87 121.6 . . ?
C86 C87 H87 121.6 . . ?
C87 C88 C83 127.9(16) . . ?
C87 C88 H88 116.0 . . ?
C83 C88 H88 116.0 . . ?
C88 C83 C84 111.3(16) . . ?
C88 C83 H83 124.3 . . ?
C84 C83 H83 124.3 . . ?
C91 C90 C95 120.1(14) . . ?
C91 C90 C96 121.5(14) . . ?
C95 C90 C96 118.3(14) . . ?
C90 C91 C92 123.3(15) . . ?
C90 C91 H91 118.4 . . ?
C92 C91 H91 118.4 . . ?
C91 C92 C93 117.4(14) . . ?
C91 C92 H92 121.3 . . ?
C93 C92 H92 121.3 . . ?
C94 C93 C92 117.5(14) . . ?
C94 C93 H93 121.2 . . ?
C92 C93 H93 121.2 . . ?
C95 C94 C93 125.7(15) . . ?
C95 C94 H94 117.2 . . ?
C93 C94 H94 117.2 . . ?
C94 C95 C90 115.9(14) . . ?
C94 C95 H95 122.1 . . ?
C90 C95 H95 122.1 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
C19 N5 C16 C15 177.9(9) . . . . ?
Ga1 N5 C16 C15 3.1(13) . . . . ?
C19 N5 C16 C17 -0.8(10) . . . . ?
Ga1 N5 C16 C17 -175.6(6) . . . . ?
C16 N5 C19 C73 -178.2(9) . . . . ?
Ga1 N5 C19 C73 -3.2(13) . . . . ?
C16 N5 C19 C18 0.2(10) . . . . ?
Ga1 N5 C19 C18 175.2(6) . . . . ?
C33 C32 C12 C13 -86.6(11) . . . . ?
C024 C32 C12 C13 87.2(11) . . . . ?
C33 C32 C12 C11 89.5(12) . . . . ?
C024 C32 C12 C11 -96.7(11) . . . . ?
N5 C19 C73 C71 -0.9(15) . . . . ?
C18 C19 C73 C71 -178.9(9) . . . . ?
N5 C19 C73 C43 178.8(8) . . . . ?
C18 C19 C73 C43 0.7(14) . . . . ?
C14 N4 C11 C12 -0.3(10) . . . . ?
Ga1 N4 C11 C12 179.8(6) . . . . ?
C14 N4 C11 C10 177.8(7) . . . . ?
Ga1 N4 C11 C10 -2.1(10) . . . . ?
C13 C12 C11 N4 -0.5(10) . . . . ?
C32 C12 C11 N4 -177.1(9) . . . . ?
C13 C12 C11 C10 -177.7(11) . . . . ?
C32 C12 C11 C10 5.7(19) . . . . ?
C19 C73 C43 C44 -82.6(11) . . . . ?
C71 C73 C43 C44 97.1(10) . . . . ?
C19 C73 C43 C48 92.0(10) . . . . ?
C71 C73 C43 C48 -88.4(10) . . . . ?
C11 N4 C14 C15 -178.3(8) . . . . ?
Ga1 N4 C14 C15 1.6(13) . . . . ?
C11 N4 C14 C13 0.9(10) . . . . ?
Ga1 N4 C14 C13 -179.2(6) . . . . ?
F10 C58 C59 C54 177.3(8) . . . . ?
C57 C58 C59 C54 -0.9(13) . . . . ?
F10 C58 C59 C6 -2.0(12) . . . . ?
C57 C58 C59 C6 179.8(8) . . . . ?
C65 N1 C68 C69 -0.2(13) . . . . ?
Ga1 N1 C68 C69 179.2(7) . . . . ?
C7 N3 C10 C9 2.8(10) . . . . ?
Ga1 N3 C10 C9 175.3(6) . . . . ?
C7 N3 C10 C11 -178.5(8) . . . . ?
Ga1 N3 C10 C11 -6.0(10) . . . . ?
C8 C9 C10 N3 -2.7(10) . . . . ?
C8 C9 C10 C11 179.1(11) . . . . ?
N4 C11 C10 N3 5.1(11) . . . . ?
C12 C11 C10 N3 -177.7(10) . . . . ?
N4 C11 C10 C9 -176.7(11) . . . . ?
C12 C11 C10 C9 0(2) . . . . ?
C024 C32 C33 N8 -4.2(12) . . . . ?
C12 C32 C33 N8 169.5(7) . . . . ?
C024 C32 C33 C70 -179.6(10) . . . . ?
C12 C32 C33 C70 -5.9(15) . . . . ?
C35 N8 C33 C32 -176.1(8) . . . . ?
B1 N8 C33 C32 2.7(13) . . . . ?
C35 N8 C33 C70 0.3(11) . . . . ?
B1 N8 C33 C70 179.1(8) . . . . ?
F8 C45 C46 F7 -0.9(12) . . . . ?
C44 C45 C46 F7 179.9(7) . . . . ?
F8 C45 C46 C47 -179.1(8) . . . . ?
C44 C45 C46 C47 1.7(12) . . . . ?
C44 C43 C48 F5 178.4(8) . . . . ?
C73 C43 C48 F5 3.5(12) . . . . ?
C44 C43 C48 C47 -0.6(12) . . . . ?
C73 C43 C48 C47 -175.5(8) . . . . ?
N4 C14 C15 C16 1.8(14) . . . . ?
C13 C14 C15 C16 -177.1(9) . . . . ?
N4 C14 C15 C53 -179.1(8) . . . . ?
C13 C14 C15 C53 2.0(16) . . . . ?
N5 C16 C15 C14 -4.2(15) . . . . ?
C17 C16 C15 C14 174.2(9) . . . . ?
N5 C16 C15 C53 176.6(8) . . . . ?
C17 C16 C15 C53 -4.9(14) . . . . ?
C14 C15 C53 C49 -82.7(12) . . . . ?
C16 C15 C53 C49 96.5(11) . . . . ?
C14 C15 C53 C52 100.1(10) . . . . ?
C16 C15 C53 C52 -80.7(11) . . . . ?
C48 C43 C44 F9 179.8(8) . . . . ?
C73 C43 C44 F9 -5.4(12) . . . . ?
C48 C43 C44 C45 -0.4(12) . . . . ?
C73 C43 C44 C45 174.4(7) . . . . ?
F8 C45 C44 C43 -179.4(8) . . . . ?
C46 C45 C44 C43 -0.2(13) . . . . ?
F8 C45 C44 F9 0.4(12) . . . . ?
C46 C45 C44 F9 179.6(7) . . . . ?
C02F C20 C21 C22 175.5(9) . . . . ?
C8 C20 C21 C22 -8.2(14) . . . . ?
C02F C20 C21 N7 -3.6(13) . . . . ?
C8 C20 C21 N7 172.7(7) . . . . ?
C23 C22 C21 C20 179.0(9) . . . . ?
C31 C22 C21 C20 -1.7(17) . . . . ?
C23 C22 C21 N7 -1.9(10) . . . . ?
C31 C22 C21 N7 177.5(9) . . . . ?
C24 N7 C21 C20 -178.9(8) . . . . ?
B2 N7 C21 C20 2.6(13) . . . . ?
C24 N7 C21 C22 1.9(10) . . . . ?
B2 N7 C21 C22 -176.7(8) . . . . ?
C54 C59 C6 C5 -69.2(12) . . . . ?
C58 C59 C6 C5 110.0(10) . . . . ?
C54 C59 C6 C7 109.1(10) . . . . ?
C58 C59 C6 C7 -71.7(11) . . . . ?
C5 N2 C71 C73 176.1(9) . . . . ?
Ga1 N2 C71 C73 -1.1(13) . . . . ?
C5 N2 C71 C3 -1.2(10) . . . . ?
Ga1 N2 C71 C3 -178.5(6) . . . . ?
C19 C73 C71 N2 3.2(15) . . . . ?
C43 C73 C71 N2 -176.4(8) . . . . ?
C19 C73 C71 C3 180.0(10) . . . . ?
C43 C73 C71 C3 0.4(15) . . . . ?
C4 C3 C71 N2 -0.3(11) . . . . ?
C4 C3 C71 C73 -177.5(9) . . . . ?
C10 C9 C8 C7 1.6(11) . . . . ?
C10 C9 C8 C20 -176.7(9) . . . . ?
C21 C20 C8 C9 107.9(10) . . . . ?
C02F C20 C8 C9 -75.8(12) . . . . ?
C21 C20 C8 C7 -70.1(12) . . . . ?
C02F C20 C8 C7 106.2(11) . . . . ?
C71 C3 C4 C5 1.6(12) . . . . ?
C7 C6 C5 N2 0.8(16) . . . . ?
C59 C6 C5 N2 179.0(8) . . . . ?
C7 C6 C5 C4 -176.3(9) . . . . ?
C59 C6 C5 C4 1.8(15) . . . . ?
C71 N2 C5 C6 -175.5(10) . . . . ?
Ga1 N2 C5 C6 1.7(13) . . . . ?
C71 N2 C5 C4 2.2(10) . . . . ?
Ga1 N2 C5 C4 179.4(6) . . . . ?
C3 C4 C5 C6 175.3(10) . . . . ?
C3 C4 C5 N2 -2.4(11) . . . . ?
C10 N3 C7 C8 -1.8(10) . . . . ?
Ga1 N3 C7 C8 -172.7(6) . . . . ?
C10 N3 C7 C6 177.9(8) . . . . ?
Ga1 N3 C7 C6 6.9(13) . . . . ?
C9 C8 C7 N3 0.0(10) . . . . ?
C20 C8 C7 N3 178.3(9) . . . . ?
C9 C8 C7 C6 -179.5(10) . . . . ?
C20 C8 C7 C6 -1.2(17) . . . . ?
C5 C6 C7 N3 -5.0(15) . . . . ?
C59 C6 C7 N3 176.9(8) . . . . ?
C5 C6 C7 C8 174.5(10) . . . . ?
C59 C6 C7 C8 -3.6(16) . . . . ?
C58 C59 C54 F14 179.6(8) . . . . ?
C6 C59 C54 F14 -1.1(13) . . . . ?
C58 C59 C54 C55 2.2(13) . . . . ?
C6 C59 C54 C55 -178.6(8) . . . . ?
N5 C16 C17 C18 1.2(11) . . . . ?
C15 C16 C17 C18 -177.4(9) . . . . ?
C11 C12 C13 C14 1.0(10) . . . . ?
C32 C12 C13 C14 177.9(8) . . . . ?
N4 C14 C13 C12 -1.2(10) . . . . ?
C15 C14 C13 C12 177.8(10) . . . . ?
C16 C17 C18 C19 -1.1(11) . . . . ?
N5 C19 C18 C17 0.6(11) . . . . ?
C73 C19 C18 C17 178.8(9) . . . . ?
F7 C46 C47 F6 4.3(12) . . . . ?
C45 C46 C47 F6 -177.6(8) . . . . ?
F7 C46 C47 C48 179.2(7) . . . . ?
C45 C46 C47 C48 -2.6(12) . . . . ?
F5 C48 C47 F6 -2.0(12) . . . . ?
C43 C48 C47 F6 177.1(8) . . . . ?
F5 C48 C47 C46 -176.9(8) . . . . ?
C43 C48 C47 C46 2.1(13) . . . . ?
F12 C56 C55 F13 -1.2(14) . . . . ?
C57 C56 C55 F13 -179.3(8) . . . . ?
F12 C56 C55 C54 179.7(8) . . . . ?
C57 C56 C55 C54 1.6(15) . . . . ?
C59 C54 C55 F13 178.3(8) . . . . ?
F14 C54 C55 F13 0.8(13) . . . . ?
C59 C54 C55 C56 -2.6(15) . . . . ?
F14 C54 C55 C56 179.9(8) . . . . ?
N1 C68 C69 C67 -1.2(15) . . . . ?
F12 C56 C57 F11 -0.2(14) . . . . ?
C55 C56 C57 F11 177.9(9) . . . . ?
F12 C56 C57 C58 -178.6(9) . . . . ?
C55 C56 C57 C58 -0.5(15) . . . . ?
F10 C58 C57 F11 3.5(14) . . . . ?
C59 C58 C57 F11 -178.2(8) . . . . ?
F10 C58 C57 C56 -178.1(8) . . . . ?
C59 C58 C57 C56 0.1(15) . . . . ?
C32 C33 C70 C34 175.8(10) . . . . ?
N8 C33 C70 C34 0.1(12) . . . . ?
C32 C33 C70 C42 -4.5(19) . . . . ?
N8 C33 C70 C42 179.7(11) . . . . ?
C68 N1 C65 C66 1.5(15) . . . . ?
Ga1 N1 C65 C66 -177.9(9) . . . . ?
C33 N8 C35 C34 -0.5(12) . . . . ?
B1 N8 C35 C34 -179.3(9) . . . . ?
C33 N8 C35 C41 175.8(9) . . . . ?
B1 N8 C35 C41 -3.0(16) . . . . ?
C61 N10 C64 C63 -3.1(13) . . . . ?
Ga1 N10 C64 C63 175.8(7) . . . . ?
C49 C53 C52 F19 -179.5(10) . . . . ?
C15 C53 C52 F19 -2.1(13) . . . . ?
C49 C53 C52 C51 2.8(14) . . . . ?
C15 C53 C52 C51 -179.9(10) . . . . ?
C02F N6 C25 C26 0.4(12) . . . . ?
B2 N6 C25 C26 179.8(9) . . . . ?
C02F N6 C25 C120 -176.4(11) . . . . ?
B2 N6 C25 C120 2.9(16) . . . . ?
C33 C32 C024 C38 180.0(11) . . . . ?
C12 C32 C024 C38 6.4(15) . . . . ?
C33 C32 C024 N9 3.2(12) . . . . ?
C12 C32 C024 N9 -170.4(7) . . . . ?
C36 N9 C024 C32 176.4(9) . . . . ?
B1 N9 C024 C32 -0.6(14) . . . . ?
C36 N9 C024 C38 -1.0(11) . . . . ?
B1 N9 C024 C38 -178.1(9) . . . . ?
C64 N10 C61 C60 3.2(17) . . . . ?
Ga1 N10 C61 C60 -175.7(10) . . . . ?
C024 N9 C36 C37 1.1(13) . . . . ?
B1 N9 C36 C37 178.0(10) . . . . ?
C024 N9 C36 C40 -175.8(11) . . . . ?
B1 N9 C36 C40 1.1(17) . . . . ?
N1 C65 C66 C67 -1.3(18) . . . . ?
N8 C35 C34 C70 0.6(14) . . . . ?
C41 C35 C34 C70 -175.5(11) . . . . ?
C33 C70 C34 C35 -0.4(13) . . . . ?
C42 C70 C34 C35 179.9(11) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C31 C22 C23 C24 -178.2(9) . . . . ?
C51 C028 C50 F16 175.5(13) . . . . ?
F17 C028 C50 F16 -3.4(18) . . . . ?
C51 C028 C50 C49 1.8(18) . . . . ?
F17 C028 C50 C49 -177.1(10) . . . . ?
C68 C69 C67 C66 1.4(16) . . . . ?
C65 C66 C67 C69 -0.2(17) . . . . ?
C21 C20 C02F N6 2.2(13) . . . . ?
C8 C20 C02F N6 -174.1(8) . . . . ?
C21 C20 C02F C27 -178.0(10) . . . . ?
C8 C20 C02F C27 5.7(15) . . . . ?
C25 N6 C02F C20 179.6(9) . . . . ?
B2 N6 C02F C20 0.2(14) . . . . ?
C25 N6 C02F C27 -0.2(11) . . . . ?
B2 N6 C02F C27 -179.6(9) . . . . ?
C26 C27 C02F C20 -179.9(11) . . . . ?
C28 C27 C02F C20 -3(2) . . . . ?
C26 C27 C02F N6 -0.1(12) . . . . ?
C28 C27 C02F N6 177.0(11) . . . . ?
C52 C53 C49 F15 179.8(10) . . . . ?
C15 C53 C49 F15 2.5(15) . . . . ?
C52 C53 C49 C50 0.4(15) . . . . ?
C15 C53 C49 C50 -176.9(9) . . . . ?
F16 C50 C49 C53 -176.5(11) . . . . ?
C028 C50 C49 C53 -2.6(18) . . . . ?
F16 C50 C49 F15 4.1(18) . . . . ?
C028 C50 C49 F15 178.0(11) . . . . ?
N10 C64 C63 C62 1.7(14) . . . . ?
F17 C028 C51 F18 -3.7(19) . . . . ?
C50 C028 C51 F18 177.5(12) . . . . ?
F17 C028 C51 C52 -180.0(10) . . . . ?
C50 C028 C51 C52 1.2(19) . . . . ?
F19 C52 C51 C028 178.6(11) . . . . ?
C53 C52 C51 C028 -3.7(18) . . . . ?
F19 C52 C51 F18 2.2(17) . . . . ?
C53 C52 C51 F18 180.0(10) . . . . ?
C36 N9 B1 F3 62.2(13) . . . . ?
C024 N9 B1 F3 -121.4(10) . . . . ?
C36 N9 B1 F4 -58.8(13) . . . . ?
C024 N9 B1 F4 117.6(10) . . . . ?
C36 N9 B1 N8 -177.2(10) . . . . ?
C024 N9 B1 N8 -0.8(12) . . . . ?
C35 N8 B1 F3 -60.6(13) . . . . ?
C33 N8 B1 F3 120.8(9) . . . . ?
C35 N8 B1 F4 57.9(12) . . . . ?
C33 N8 B1 F4 -120.7(9) . . . . ?
C35 N8 B1 N9 178.3(9) . . . . ?
C33 N8 B1 N9 -0.3(11) . . . . ?
C21 N7 C24 C23 -1.2(11) . . . . ?
B2 N7 C24 C23 177.4(9) . . . . ?
C21 N7 C24 C30 178.8(9) . . . . ?
B2 N7 C24 C30 -2.7(16) . . . . ?
C22 C23 C24 N7 -0.1(12) . . . . ?
C22 C23 C24 C30 -180.0(11) . . . . ?
C24 N7 B2 F1 61.0(12) . . . . ?
C21 N7 B2 F1 -120.6(9) . . . . ?
C24 N7 B2 F2 -58.4(12) . . . . ?
C21 N7 B2 F2 119.9(9) . . . . ?
C24 N7 B2 N6 -178.5(8) . . . . ?
C21 N7 B2 N6 -0.2(12) . . . . ?
C25 N6 B2 F1 -60.3(12) . . . . ?
C02F N6 B2 F1 118.9(9) . . . . ?
C25 N6 B2 F2 60.2(13) . . . . ?
C02F N6 B2 F2 -120.6(9) . . . . ?
C25 N6 B2 N7 179.6(9) . . . . ?
C02F N6 B2 N7 -1.1(12) . . . . ?
N10 C61 C60 C62 -2(2) . . . . ?
C61 C60 C62 C63 0(2) . . . . ?
C64 C63 C62 C60 -0.2(17) . . . . ?
C32 C024 C38 C37 -176.4(11) . . . . ?
N9 C024 C38 C37 0.7(12) . . . . ?
C32 C024 C38 C39 4(2) . . . . ?
N9 C024 C38 C39 -178.4(11) . . . . ?
N6 C25 C26 C27 -0.5(14) . . . . ?
C120 C25 C26 C27 176.1(12) . . . . ?
C02F C27 C26 C25 0.3(14) . . . . ?
C28 C27 C26 C25 -176.9(11) . . . . ?
N9 C36 C37 C38 -0.7(15) . . . . ?
C40 C36 C37 C38 176.1(12) . . . . ?
C024 C38 C37 C36 0.0(14) . . . . ?
C39 C38 C37 C36 179.1(12) . . . . ?
C83 C84 N85 C86 3(3) . . . . ?
C84 N85 C86 C87 1(2) . . . . ?
N85 C86 C87 C88 -4(2) . . . . ?
C86 C87 C88 C83 4(3) . . . . ?
C87 C88 C83 C84 -1(2) . . . . ?
N85 C84 C83 C88 -2(2) . . . . ?
C95 C90 C91 C92 -1(2) . . . . ?
C96 C90 C91 C92 -176(2) . . . . ?
C90 C91 C92 C93 -1(2) . . . . ?
C91 C92 C93 C94 3(3) . . . . ?
C92 C93 C94 C95 -4(4) . . . . ?
C93 C94 C95 C90 2(4) . . . . ?
C91 C90 C95 C94 1(3) . . . . ?
C96 C90 C95 C94 176(3) . . . . ?

_refine_diff_density_max         1.263
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.087


_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_added_by_encifer
_audit_block_doi                 10.5517/cc1jv5fz
_database_code_depnum_ccdc_archive 'CCDC 1425331'
_audit_update_record             
;
2015-10-31 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Corrole-BODIPY Hybrid'
_chemical_name_common            'Corrole-BODIPY Diad '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H66 B2 F19 Ga N13'
_chemical_formula_weight         1793.90

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.260(6)
_cell_length_b                   17.452(6)
_cell_length_c                   29.954(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.616(11)
_cell_angle_gamma                90
_cell_volume                     8425(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             3660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.424
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE CMOS-type PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            334319
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         25.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16142
_reflns_number_gt                11888
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       ?

_computing_data_reduction        ?
_computing_structure_solution    'SIR2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'PLATON (Spek, 2009) and Mercury (Macrae et al.,  2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON'
_refine_special_details          
;
 SADI, EADP restraints were applied in the refinement of solvent molecules. 
 The half of n-hexane solvent molecule present in asymmetric unit was refined isotropically. 
 Hydrogen atoms were placed in calculated idealized positions.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0767P)²+18.1471P] 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         16142
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Ga01 Ga 0.09249(2) 0.21110(2) 0.25181(2) 0.02376(12) Uani 1 1 d . . . . .
B1 B 0.3336(3) 0.2139(3) 0.02407(14) 0.0322(9) Uani 1 1 d . . . . .
B2 B 0.6093(3) 0.2303(3) 0.32549(16) 0.0382(11) Uani 1 1 d . . . . .
F2 F -0.21366(17) 0.33456(15) 0.42370(9) 0.0591(7) Uani 1 1 d . . . . .
F5 F -0.07606(19) 0.07442(13) 0.37028(9) 0.0627(8) Uani 1 1 d . . . . .
F14 F -0.2043(3) 0.0472(2) 0.04207(12) 0.1088(14) Uani 1 1 d . . . . .
F1 F -0.11687(19) 0.34006(13) 0.35781(9) 0.0639(8) Uani 1 1 d . . . . .
F12 F -0.2864(3) 0.3018(3) 0.05846(13) 0.1278(18) Uani 1 1 d . . . . .
F3 F -0.24313(15) 0.19993(16) 0.46282(8) 0.0537(7) Uani 1 1 d . . . . .
F4 F -0.1742(2) 0.06951(15) 0.43521(10) 0.0694(9) Uani 1 1 d . . . . .
F7 F 0.47260(19) 0.3613(2) 0.42611(10) 0.0857(11) Uani 1 1 d . . . . .
F19 F 0.67964(14) 0.23766(17) 0.30399(10) 0.0594(7) Uani 1 1 d . . . . .
F17 F 0.30749(16) 0.21557(14) -0.02200(7) 0.0483(6) Uani 1 1 d . . . . .
F16 F 0.41866(14) 0.21490(14) 0.03165(9) 0.0482(6) Uani 1 1 d . . . . .
F18 F 0.63421(15) 0.22782(16) 0.37155(8) 0.0553(7) Uani 1 1 d . . . . .
F6 F 0.33333(17) 0.35542(15) 0.36695(9) 0.0571(7) Uani 1 1 d . . . . .
F10 F 0.35473(17) 0.08714(15) 0.36212(9) 0.0569(7) Uani 1 1 d . . . . .
F9 F 0.49352(19) 0.0931(2) 0.42146(11) 0.0905(11) Uani 1 1 d . . . . .
F8 F 0.55264(17) 0.2299(3) 0.45418(10) 0.0992(14) Uani 1 1 d . . . . .
F15 F -0.0854(2) 0.06371(18) 0.11225(11) 0.0860(11) Uani 1 1 d . . . . .
F11 F -0.1669(2) 0.3186(2) 0.12871(11) 0.0959(13) Uani 1 1 d . . . . .
F13 F -0.30742(19) 0.1658(3) 0.01559(10) 0.1019(13) Uani 1 1 d . . . . .
N1 N 0.09000(16) 0.20803(16) 0.18734(9) 0.0218(6) Uani 1 1 d . . . . .
N2 N -0.02639(16) 0.20749(16) 0.24531(9) 0.0222(6) Uani 1 1 d . . . . .
N3 N 0.11230(16) 0.21344(16) 0.31596(9) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.21064(16) 0.21387(16) 0.24868(9) 0.0228(6) Uani 1 1 d . . . . .
N5 N 0.4915(4) 0.3201(3) 0.1744(2) 0.0885(15) Uani 1 1 d . . . . .
N6 N 0.29945(17) 0.14165(17) 0.04511(9) 0.0273(6) Uani 1 1 d . . . . .
N7 N 0.6730(3) 0.0659(3) 0.1679(2) 0.0835(15) Uani 1 1 d . . . . .
N8 N 0.09064(17) 0.34029(16) 0.24903(10) 0.0286(7) Uani 1 1 d . . . . .
N9 N 0.10105(17) 0.07891(17) 0.25268(10) 0.0288(7) Uani 1 1 d . . . . .
N10 N 0.2976(2) 0.28327(18) 0.04683(10) 0.0345(7) Uani 1 1 d . . . . .
N11 N 0.56134(17) 0.15673(19) 0.30955(11) 0.0345(7) Uani 1 1 d . . . . .
N12 N 0.55126(18) 0.29854(18) 0.31344(11) 0.0334(7) Uani 1 1 d . . . . .
C21 C 0.27714(19) 0.21686(18) 0.28062(11) 0.0219(7) Uani 1 1 d . . . . .
C24 C 0.3215(2) 0.21700(19) 0.21145(11) 0.0246(7) Uani 1 1 d . . . . .
H24 H 0.3549 0.2177 0.1877 0.029 Uiso 1 1 calc R U . . .
C25 C 0.16505(19) 0.21038(18) 0.17182(11) 0.0220(7) Uani 1 1 d . . . . .
C26 C 0.4361(2) 0.2227(2) 0.27832(11) 0.0255(7) Uani 1 1 d . . . . .
C27 C -0.0797(2) 0.20318(19) 0.20568(11) 0.0240(7) Uani 1 1 d . . . . .
C28 C 0.2422(2) 0.1405(2) 0.07645(11) 0.0268(7) Uani 1 1 d . . . . .
C29 C 0.2420(2) 0.2797(2) 0.07886(12) 0.0301(8) Uani 1 1 d . . . . .
C30 C 0.1883(2) 0.2168(2) 0.34283(11) 0.0260(7) Uani 1 1 d . . . . .
C34 C 0.0647(2) 0.2028(2) 0.11217(11) 0.0283(8) Uani 1 1 d . . . . .
H34 H 0.0360 0.1996 0.0825 0.034 Uiso 1 1 calc R U . . .
C36 C -0.07110(19) 0.20822(18) 0.28118(11) 0.0218(7) Uani 1 1 d . . . . .
C38 C -0.1946(2) 0.2024(2) 0.42994(12) 0.0344(9) Uani 1 1 d . . . . .
C39 C 0.2338(2) 0.21371(18) 0.20666(11) 0.0216(7) Uani 1 1 d . . . . .
C40 C -0.15720(19) 0.20440(19) 0.26299(11) 0.0240(7) Uani 1 1 d . . . . .
H40 H -0.2026 0.2042 0.2799 0.029 Uiso 1 1 calc R U . . .
C41 C -0.1798(2) 0.2701(2) 0.41019(13) 0.0354(9) Uani 1 1 d . . . . .
C43 C -0.09251(19) 0.20760(19) 0.36169(11) 0.0227(7) Uani 1 1 d . . . . .
C44 C 0.34953(19) 0.21904(18) 0.25708(11) 0.0225(7) Uani 1 1 d . . . . .
C45 C 0.4805(2) 0.1542(2) 0.28744(12) 0.0296(8) Uani 1 1 d . . . . .
C46 C -0.1625(2) 0.2011(2) 0.21751(12) 0.0275(7) Uani 1 1 d . . . . .
H46 H -0.2122 0.1979 0.1970 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0277(2) 0.2035(2) 0.15293(11) 0.0251(7) Uani 1 1 d . . . . .
C48 C 0.0502(2) 0.21295(19) 0.34287(11) 0.0246(7) Uani 1 1 d . . . . .
C50 C 0.3157(2) 0.0684(2) 0.03486(12) 0.0341(8) Uani 1 1 d . . . . .
C52 C 0.1502(2) 0.2075(2) 0.12396(11) 0.0254(7) Uani 1 1 d . . . . .
C53 C 0.4710(2) 0.2936(2) 0.29028(12) 0.0295(8) Uani 1 1 d . . . . .
C54 C 0.4579(2) 0.0767(2) 0.27941(14) 0.0380(9) Uani 1 1 d . . . . .
C56 C 0.0796(3) -0.0404(3) 0.21399(17) 0.0554(13) Uani 1 1 d . . . . .
H56 H 0.0547 -0.0677 0.1883 0.067 Uiso 1 1 calc R U . . .
C57 C 0.2238(3) 0.3565(2) 0.09038(14) 0.0400(9) Uani 1 1 d . . . . .
C58 C 0.3835(2) 0.1556(3) 0.37690(13) 0.0410(10) Uani 1 1 d . . . . .
C59 C 0.2662(2) 0.21819(19) 0.32687(11) 0.0248(7) Uani 1 1 d . . . . .
C60 C 0.2137(2) 0.2094(2) 0.09267(11) 0.0253(7) Uani 1 1 d . . . . .
C61 C 0.1721(2) 0.2188(2) 0.38845(12) 0.0349(9) Uani 1 1 d . . . . .
H61 H 0.2127 0.2217 0.4143 0.042 Uiso 1 1 calc R U . . .
C62 C 0.2242(2) 0.0629(2) 0.08541(12) 0.0336(8) Uani 1 1 d . . . . .
C63 C -0.0351(2) 0.21019(19) 0.32658(11) 0.0234(7) Uani 1 1 d . . . . .
C64 C -0.1223(2) 0.1928(2) 0.12293(12) 0.0339(9) Uani 1 1 d . . . . .
C65 C -0.0557(2) 0.2007(2) 0.16214(12) 0.0267(7) Uani 1 1 d . . . . .
C66 C 0.3729(2) 0.2900(3) 0.37939(13) 0.0401(10) Uani 1 1 d . . . . .
C67 C -0.1296(2) 0.2721(2) 0.37643(13) 0.0337(9) Uani 1 1 d . . . . .
C68 C 0.2703(2) 0.0195(2) 0.05912(13) 0.0374(9) Uani 1 1 d . . . . .
H68 H 0.2709 -0.0348 0.0578 0.045 Uiso 1 1 calc R U . . .
C69 C 0.4389(2) 0.3696(2) 0.28415(14) 0.0373(9) Uani 1 1 d . . . . .
C70 C 0.0891(2) 0.2159(2) 0.38853(12) 0.0348(9) Uani 1 1 d . . . . .
H70 H 0.0613 0.2158 0.4145 0.042 Uiso 1 1 calc R U . . .
C71 C 0.0674(3) 0.0377(2) 0.21753(13) 0.0398(9) Uani 1 1 d . . . . .
H71 H 0.0334 0.0631 0.1938 0.048 Uiso 1 1 calc R U . . .
C72 C 0.1378(2) 0.3839(2) 0.27937(16) 0.0438(10) Uani 1 1 d . . . . .
H72 H 0.1663 0.3597 0.3053 0.053 Uiso 1 1 calc R U . . .
C73 C -0.1598(2) 0.1371(2) 0.41609(13) 0.0379(9) Uani 1 1 d . . . . .
C74 C 0.3774(3) 0.0449(2) 0.25648(16) 0.0472(11) Uani 1 1 d . . . . .
H74A H 0.3393 0.0871 0.2470 0.071 Uiso 1 1 calc R U . . .
H74B H 0.3877 0.0151 0.2300 0.071 Uiso 1 1 calc R U . . .
H74C H 0.3526 0.0116 0.2774 0.071 Uiso 1 1 calc R U . . .
C75 C -0.1097(2) 0.1403(2) 0.38254(12) 0.0327(8) Uani 1 1 d . . . . .
C76 C 0.3412(2) 0.2212(2) 0.36128(12) 0.0309(8) Uani 1 1 d . . . . .
C77 C -0.1960(3) 0.1154(3) 0.06411(16) 0.0650(15) Uani 1 1 d . . . . .
C78 C 0.2679(3) 0.4032(2) 0.06509(16) 0.0537(12) Uani 1 1 d . . . . .
H78 H 0.2684 0.4577 0.0658 0.064 Uiso 1 1 calc R U . . .
C79 C 0.1277(3) -0.0775(3) 0.2478(2) 0.0655(15) Uani 1 1 d . . . . .
H79 H 0.1365 -0.1311 0.2463 0.079 Uiso 1 1 calc R U . . .
C80 C 0.0500(2) 0.3774(2) 0.21338(13) 0.0368(9) Uani 1 1 d . . . . .
H80 H 0.0152 0.3482 0.1917 0.044 Uiso 1 1 calc R U . . .
C81 C 0.3728(3) 0.0479(3) 0.00179(15) 0.0485(11) Uani 1 1 d . . . . .
H81A H 0.3759 -0.0080 -0.0007 0.073 Uiso 1 1 calc R U . . .
H81B H 0.3518 0.0698 -0.0277 0.073 Uiso 1 1 calc R U . . .
H81C H 0.4282 0.0685 0.0120 0.073 Uiso 1 1 calc R U . . .
C82 C 0.1050(3) 0.4978(3) 0.23686(19) 0.0571(13) Uani 1 1 d . . . . .
H82 H 0.1107 0.5513 0.2324 0.068 Uiso 1 1 calc R U . . .
C83 C 0.3568(2) 0.3946(2) 0.25992(16) 0.0450(10) Uani 1 1 d . . . . .
H83A H 0.3243 0.3495 0.2490 0.068 Uiso 1 1 calc R U . . .
H83B H 0.3267 0.4237 0.2806 0.068 Uiso 1 1 calc R U . . .
H83C H 0.3657 0.4271 0.2343 0.068 Uiso 1 1 calc R U . . .
C85 C 0.1694(3) 0.3842(2) 0.12387(15) 0.0480(11) Uani 1 1 d . . . . .
H85A H 0.1449 0.3401 0.1375 0.072 Uiso 1 1 calc R U . . .
H85B H 0.2027 0.4139 0.1474 0.072 Uiso 1 1 calc R U . . .
H85C H 0.1251 0.4165 0.1086 0.072 Uiso 1 1 calc R U . . .
C86 C 0.4850(3) 0.2270(4) 0.42388(14) 0.0610(16) Uani 1 1 d . . . . .
C87 C 0.1695(3) 0.0321(2) 0.11751(15) 0.0464(11) Uani 1 1 d . . . . .
H87A H 0.1439 0.0747 0.1319 0.070 Uiso 1 1 calc R U . . .
H87B H 0.1260 0.0001 0.1011 0.070 Uiso 1 1 calc R U . . .
H87C H 0.2026 0.0011 0.1406 0.070 Uiso 1 1 calc R U . . .
C88 C 0.5678(3) 0.3733(3) 0.32106(15) 0.0467(10) Uani 1 1 d . . . . .
C89 C 0.3115(3) 0.3575(2) 0.03841(15) 0.0472(11) Uani 1 1 d . . . . .
C90 C 0.4546(3) 0.1582(4) 0.40736(15) 0.0576(14) Uani 1 1 d . . . . .
C92 C 0.1476(3) 0.0424(2) 0.28567(16) 0.0464(11) Uani 1 1 d . . . . .
H92 H 0.1712 0.0707 0.3113 0.056 Uiso 1 1 calc R U . . .
C93 C 0.5002(3) 0.4174(3) 0.30378(16) 0.0495(11) Uani 1 1 d . . . . .
H93 H 0.4968 0.4717 0.3053 0.059 Uiso 1 1 calc R U . . .
C94 C -0.1350(3) 0.1246(3) 0.09984(15) 0.0519(11) Uani 1 1 d . . . . .
C95 C 0.5259(3) 0.0346(3) 0.29715(16) 0.0517(11) Uani 1 1 d . . . . .
H95 H 0.5296 -0.0198 0.2971 0.062 Uiso 1 1 calc R U . . .
C96 C 0.4443(3) 0.2932(3) 0.41016(15) 0.0560(14) Uani 1 1 d . . . . .
C97 C 0.0559(3) 0.4551(2) 0.20633(16) 0.0496(12) Uani 1 1 d . . . . .
H97 H 0.0259 0.4784 0.1805 0.060 Uiso 1 1 calc R U . . .
C98 C 0.1469(3) 0.4626(3) 0.2747(2) 0.0606(14) Uani 1 1 d . . . . .
H98 H 0.1809 0.4915 0.2968 0.073 Uiso 1 1 calc R U . . .
C99 C 0.5883(3) 0.0843(3) 0.31517(16) 0.0483(11) Uani 1 1 d . . . . .
C101 C -0.1744(3) 0.2515(3) 0.10787(15) 0.0553(12) Uani 1 1 d . . . . .
C103 C 0.6486(3) 0.4011(3) 0.3454(2) 0.0748(17) Uani 1 1 d . . . . .
H14A H 0.6478 0.4571 0.3473 0.112 Uiso 1 1 calc R U . . .
H14B H 0.6570 0.3793 0.3758 0.112 Uiso 1 1 calc R U . . .
H14C H 0.6940 0.3849 0.3290 0.112 Uiso 1 1 calc R U . . .
C104 C -0.2368(3) 0.2431(4) 0.07166(18) 0.0748(18) Uani 1 1 d . . . . .
C108 C 0.3666(3) 0.3826(3) 0.00488(18) 0.0658(15) Uani 1 1 d . . . . .
H10A H 0.3682 0.4387 0.0039 0.099 Uiso 1 1 calc R U . . .
H10B H 0.4228 0.3628 0.0138 0.099 Uiso 1 1 calc R U . . .
H10C H 0.3450 0.3628 -0.0250 0.099 Uiso 1 1 calc R U . . .
C110 C 0.1632(3) -0.0360(3) 0.2842(2) 0.0686(16) Uani 1 1 d . . . . .
H110 H 0.1979 -0.0603 0.3080 0.082 Uiso 1 1 calc R U . . .
C111 C 0.6732(3) 0.0641(3) 0.3384(2) 0.0760(17) Uani 1 1 d . . . . .
H11A H 0.6800 0.0083 0.3389 0.114 Uiso 1 1 calc R U . . .
H11B H 0.7153 0.0874 0.3222 0.114 Uiso 1 1 calc R U . . .
H11C H 0.6795 0.0835 0.3694 0.114 Uiso 1 1 calc R U . . .
C114 C 0.6321(5) 0.3506(5) 0.1784(3) 0.107(3) Uani 1 1 d . . . . .
H114 H 0.6865 0.3471 0.1944 0.128 Uiso 1 1 calc R U . . .
C116 C 0.5674(4) 0.3247(3) 0.1947(2) 0.0715(15) Uani 1 1 d . . . . .
H116 H 0.5764 0.3071 0.2250 0.086 Uiso 1 1 calc R U . . .
C119 C 0.6165(9) 0.3842(7) 0.1357(5) 0.175(6) Uani 1 1 d . . . . .
H119 H 0.6595 0.4076 0.1219 0.210 Uiso 1 1 calc R U . . .
C127 C 0.4763(6) 0.3440(6) 0.1341(3) 0.127(3) Uani 1 1 d . . . . .
H127 H 0.4231 0.3353 0.1176 0.153 Uiso 1 1 calc R U . . .
C128 C 0.5351(10) 0.3818(8) 0.1141(4) 0.186(6) Uani 1 1 d . . . . .
H128 H 0.5208 0.4063 0.0858 0.223 Uiso 1 1 calc R U . . .
C130 C -0.2473(3) 0.1748(4) 0.05031(16) 0.0684(17) Uani 1 1 d . . . . .
C91 C 0.6442(5) 0.0465(4) 0.1270(3) 0.0866(19) Uani 1 1 d . . . . .
H91 H 0.6782 0.0162 0.1105 0.104 Uiso 1 1 calc R U . . .
C107 C 0.6224(5) 0.1085(4) 0.1891(2) 0.083(2) Uani 1 1 d . . . . .
H107 H 0.6415 0.1242 0.2191 0.100 Uiso 1 1 calc R U . . .
C100 C 0.5446(5) 0.1311(4) 0.1707(3) 0.0870(19) Uani 1 1 d . . . . .
H100 H 0.5105 0.1606 0.1875 0.104 Uiso 1 1 calc R U . . .
C109 C 0.5684(6) 0.0671(6) 0.1068(3) 0.120(3) Uani 1 1 d . . . . .
H109 H 0.5504 0.0507 0.0769 0.145 Uiso 1 1 calc R U . . .
C117 C 0.5182(5) 0.1105(5) 0.1282(3) 0.115(3) Uani 1 1 d . . . . .
H117 H 0.4653 0.1261 0.1137 0.139 Uiso 1 1 calc R U . . .
C115 C 0.1044(6) 0.1403(8) -0.0234(3) 0.179(7) Uani 1 1 d D . . . .
H115 H 0.1577 0.1250 -0.0297 0.215 Uiso 1 1 calc R U . . .
C112 C -0.0385(7) 0.1136(8) -0.0198(3) 0.143(3) Uani 1 1 d D . . . .
H112 H -0.0824 0.0774 -0.0246 0.171 Uiso 1 1 calc R U . . .
N13 N -0.0543(5) 0.1880(7) -0.0049(2) 0.147(3) Uani 1 1 d D . . . .
C125 C 0.0869(7) 0.2099(9) -0.0098(4) 0.181(5) Uani 1 1 d D . . . .
H125 H 0.1319 0.2451 -0.0056 0.217 Uiso 1 1 calc R U . . .
C118 C 0.0379(6) 0.0937(8) -0.0271(3) 0.181(5) Uani 1 1 d D . . . .
H118 H 0.0460 0.0422 -0.0357 0.217 Uiso 1 1 calc R U . . .
C106 C 0.0129(7) 0.2369(7) -0.0013(3) 0.143(3) Uani 1 1 d D . . . .
H106 H 0.0071 0.2890 0.0071 0.171 Uiso 1 1 calc R U . . .
C11 C -0.0350(10) -0.0179(11) 0.5152(6) 0.254(8) Uiso 1 1 d . . . . .
H11D H -0.0819 -0.0387 0.4942 0.304 Uiso 1 1 calc R U . . .
H11E H -0.0093 -0.0614 0.5331 0.304 Uiso 1 1 calc R U . . .
C12 C -0.1435(11) -0.0065(11) 0.5691(6) 0.272(8) Uiso 1 1 d . . . . .
H12A H -0.1700 0.0249 0.5903 0.408 Uiso 1 1 calc R U . . .
H12B H -0.1852 -0.0224 0.5442 0.408 Uiso 1 1 calc R U . . .
H12C H -0.1187 -0.0519 0.5847 0.408 Uiso 1 1 calc R U . . .
C13 C -0.0724(16) 0.0428(16) 0.5497(9) 0.408(15) Uiso 1 1 d . . . . .
H13A H -0.0289 0.0590 0.5742 0.490 Uiso 1 1 calc R U . . .
H13B H -0.0960 0.0887 0.5333 0.490 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 N3 1.906(3) . ?
Ga01 N2 1.918(3) . ?
Ga01 N1 1.927(3) . ?
Ga01 N4 1.936(3) . ?
Ga01 N8 2.256(3) . ?
Ga01 N9 2.311(3) . ?
B1 F16 1.372(5) . ?
B1 F17 1.389(5) . ?
B1 N10 1.542(5) . ?
B1 N6 1.546(5) . ?
B2 F18 1.386(5) . ?
B2 F19 1.391(5) . ?
B2 N12 1.532(6) . ?
B2 N11 1.545(6) . ?
F2 C41 1.338(4) . ?
F5 C75 1.345(4) . ?
F14 C77 1.359(6) . ?
F1 C67 1.338(4) . ?
F12 C104 1.331(7) . ?
F3 C38 1.342(4) . ?
F4 C73 1.345(4) . ?
F7 C96 1.341(6) . ?
F6 C66 1.339(5) . ?
F10 C58 1.337(5) . ?
F9 C90 1.342(6) . ?
F8 C86 1.331(5) . ?
F15 C94 1.355(6) . ?
F11 C101 1.325(6) . ?
F13 C130 1.339(5) . ?
N1 C47 1.348(4) . ?
N1 C25 1.363(4) . ?
N2 C36 1.375(4) . ?
N2 C27 1.376(4) . ?
N3 C48 1.372(4) . ?
N3 C30 1.383(4) . ?
N4 C21 1.346(4) . ?
N4 C39 1.361(4) . ?
N5 C127 1.272(9) . ?
N5 C116 1.303(8) . ?
N6 C50 1.349(5) . ?
N6 C28 1.406(4) . ?
N7 C91 1.296(8) . ?
N7 C107 1.332(9) . ?
N8 C72 1.345(5) . ?
N8 C80 1.345(5) . ?
N9 C92 1.325(5) . ?
N9 C71 1.332(5) . ?
N10 C89 1.344(5) . ?
N10 C29 1.404(4) . ?
N11 C99 1.342(5) . ?
N11 C45 1.393(4) . ?
N12 C88 1.345(5) . ?
N12 C53 1.396(4) . ?
C21 C59 1.420(5) . ?
C21 C44 1.450(4) . ?
C24 C44 1.383(5) . ?
C24 C39 1.415(4) . ?
C24 H24 0.9500 . ?
C25 C52 1.423(5) . ?
C25 C39 1.426(5) . ?
C26 C53 1.389(5) . ?
C26 C45 1.404(5) . ?
C26 C44 1.468(5) . ?
C27 C65 1.411(5) . ?
C27 C46 1.437(5) . ?
C28 C60 1.398(5) . ?
C28 C62 1.419(5) . ?
C29 C60 1.393(5) . ?
C29 C57 1.426(5) . ?
C30 C59 1.413(5) . ?
C30 C61 1.426(5) . ?
C34 C52 1.391(5) . ?
C34 C47 1.430(5) . ?
C34 H34 0.9500 . ?
C36 C63 1.408(5) . ?
C36 C40 1.435(4) . ?
C38 C41 1.357(6) . ?
C38 C73 1.361(6) . ?
C40 C46 1.355(5) . ?
C40 H40 0.9500 . ?
C41 C67 1.381(5) . ?
C43 C75 1.376(5) . ?
C43 C67 1.378(5) . ?
C43 C63 1.497(4) . ?
C45 C54 1.414(5) . ?
C46 H46 0.9500 . ?
C47 C65 1.420(5) . ?
C48 C63 1.409(5) . ?
C48 C70 1.429(5) . ?
C50 C68 1.394(5) . ?
C50 C81 1.488(5) . ?
C52 C60 1.484(4) . ?
C53 C69 1.427(5) . ?
C54 C95 1.375(6) . ?
C54 C74 1.501(6) . ?
C56 C79 1.359(8) . ?
C56 C71 1.383(6) . ?
C56 H56 0.9500 . ?
C57 C78 1.377(6) . ?
C57 C85 1.502(5) . ?
C58 C90 1.375(6) . ?
C58 C76 1.384(6) . ?
C59 C76 1.489(5) . ?
C61 C70 1.351(5) . ?
C61 H61 0.9500 . ?
C62 C68 1.382(5) . ?
C62 C87 1.495(5) . ?
C64 C101 1.367(6) . ?
C64 C94 1.379(6) . ?
C64 C65 1.495(5) . ?
C66 C96 1.384(6) . ?
C66 C76 1.389(6) . ?
C68 H68 0.9500 . ?
C69 C93 1.371(6) . ?
C69 C83 1.498(5) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C98 1.390(6) . ?
C72 H72 0.9500 . ?
C73 C75 1.377(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C77 C130 1.359(8) . ?
C77 C94 1.369(6) . ?
C78 C89 1.389(6) . ?
C78 H78 0.9500 . ?
C79 C110 1.369(8) . ?
C79 H79 0.9500 . ?
C80 C97 1.378(6) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C97 1.355(7) . ?
C82 C98 1.385(7) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C96 1.366(8) . ?
C86 C90 1.366(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.385(6) . ?
C88 C103 1.497(6) . ?
C89 C108 1.498(6) . ?
C92 C110 1.393(6) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C95 C99 1.388(6) . ?
C95 H95 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C111 1.503(6) . ?
C101 C104 1.391(7) . ?
C103 H14A 0.9800 . ?
C103 H14B 0.9800 . ?
C103 H14C 0.9800 . ?
C104 C130 1.353(9) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C114 C116 1.300(9) . ?
C114 C119 1.399(15) . ?
C114 H114 0.9500 . ?
C116 H116 0.9500 . ?
C119 C128 1.393(16) . ?
C119 H119 0.9500 . ?
C127 C128 1.364(14) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C91 C109 1.348(10) . ?
C91 H91 0.9500 . ?
C107 C100 1.369(9) . ?
C107 H107 0.9500 . ?
C100 C117 1.336(10) . ?
C100 H100 0.9500 . ?
C109 C117 1.338(11) . ?
C109 H109 0.9500 . ?
C117 H117 0.9500 . ?
C115 C125 1.325(12) . ?
C115 C118 1.345(10) . ?
C115 H115 0.9500 . ?
C112 C118 1.336(11) . ?
C112 N13 1.408(11) . ?
C112 H112 0.9500 . ?
N13 C106 1.379(10) . ?
C125 C106 1.348(11) . ?
C125 H125 0.9500 . ?
C118 H118 0.9500 . ?
C106 H106 0.9500 . ?
C11 C13 1.65(3) . ?
C11 C11 1.67(3) 3_556 ?
C11 H11D 0.9900 . ?
C11 H11E 0.9900 . ?
C12 C13 1.61(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
N3 Ga01 N2 97.84(11) . . ?
N3 Ga01 N1 171.54(11) . . ?
N2 Ga01 N1 90.59(11) . . ?
N3 Ga01 N4 90.69(11) . . ?
N2 Ga01 N4 171.46(11) . . ?
N1 Ga01 N4 80.87(11) . . ?
N3 Ga01 N8 90.89(11) . . ?
N2 Ga01 N8 91.19(11) . . ?
N1 Ga01 N8 89.56(11) . . ?
N4 Ga01 N8 88.95(11) . . ?
N3 Ga01 N9 90.47(11) . . ?
N2 Ga01 N9 91.53(11) . . ?
N1 Ga01 N9 88.66(11) . . ?
N4 Ga01 N9 88.09(11) . . ?
N8 Ga01 N9 176.76(10) . . ?
F16 B1 F17 109.4(3) . . ?
F16 B1 N10 110.5(3) . . ?
F17 B1 N10 109.9(3) . . ?
F16 B1 N6 110.5(3) . . ?
F17 B1 N6 110.1(3) . . ?
N10 B1 N6 106.4(3) . . ?
F18 B2 F19 108.3(3) . . ?
F18 B2 N12 110.4(3) . . ?
F19 B2 N12 109.7(4) . . ?
F18 B2 N11 110.5(4) . . ?
F19 B2 N11 110.2(3) . . ?
N12 B2 N11 107.7(3) . . ?
C47 N1 C25 110.9(3) . . ?
C47 N1 Ga01 133.0(2) . . ?
C25 N1 Ga01 116.1(2) . . ?
C36 N2 C27 109.7(3) . . ?
C36 N2 Ga01 123.4(2) . . ?
C27 N2 Ga01 126.9(2) . . ?
C48 N3 C30 109.1(3) . . ?
C48 N3 Ga01 123.6(2) . . ?
C30 N3 Ga01 127.3(2) . . ?
C21 N4 C39 111.2(3) . . ?
C21 N4 Ga01 132.5(2) . . ?
C39 N4 Ga01 116.3(2) . . ?
C127 N5 C116 118.4(7) . . ?
C50 N6 C28 107.8(3) . . ?
C50 N6 B1 126.1(3) . . ?
C28 N6 B1 126.0(3) . . ?
C91 N7 C107 115.4(6) . . ?
C72 N8 C80 116.1(3) . . ?
C72 N8 Ga01 122.5(3) . . ?
C80 N8 Ga01 120.9(3) . . ?
C92 N9 C71 117.6(4) . . ?
C92 N9 Ga01 121.1(3) . . ?
C71 N9 Ga01 120.8(3) . . ?
C89 N10 C29 108.1(3) . . ?
C89 N10 B1 126.2(3) . . ?
C29 N10 B1 125.7(3) . . ?
C99 N11 C45 107.6(3) . . ?
C99 N11 B2 127.0(3) . . ?
C45 N11 B2 125.4(3) . . ?
C88 N12 C53 107.2(3) . . ?
C88 N12 B2 127.6(3) . . ?
C53 N12 B2 125.1(3) . . ?
N4 C21 C59 120.1(3) . . ?
N4 C21 C44 106.4(3) . . ?
C59 C21 C44 133.5(3) . . ?
C44 C24 C39 107.3(3) . . ?
C44 C24 H24 126.4 . . ?
C39 C24 H24 126.4 . . ?
N1 C25 C52 107.6(3) . . ?
N1 C25 C39 113.7(3) . . ?
C52 C25 C39 138.7(3) . . ?
C53 C26 C45 121.8(3) . . ?
C53 C26 C44 119.1(3) . . ?
C45 C26 C44 119.0(3) . . ?
N2 C27 C65 125.4(3) . . ?
N2 C27 C46 107.0(3) . . ?
C65 C27 C46 127.6(3) . . ?
C60 C28 N6 120.0(3) . . ?
C60 C28 C62 131.9(3) . . ?
N6 C28 C62 108.1(3) . . ?
C60 C29 N10 120.7(3) . . ?
C60 C29 C57 132.0(3) . . ?
N10 C29 C57 107.3(3) . . ?
N3 C30 C59 125.2(3) . . ?
N3 C30 C61 107.2(3) . . ?
C59 C30 C61 127.7(3) . . ?
C52 C34 C47 107.5(3) . . ?
C52 C34 H34 126.2 . . ?
C47 C34 H34 126.2 . . ?
N2 C36 C63 124.0(3) . . ?
N2 C36 C40 107.0(3) . . ?
C63 C36 C40 128.9(3) . . ?
F3 C38 C41 120.2(3) . . ?
F3 C38 C73 120.3(4) . . ?
C41 C38 C73 119.5(3) . . ?
N4 C39 C24 107.8(3) . . ?
N4 C39 C25 113.0(3) . . ?
C24 C39 C25 139.3(3) . . ?
C46 C40 C36 108.2(3) . . ?
C46 C40 H40 125.9 . . ?
C36 C40 H40 125.9 . . ?
F2 C41 C38 119.8(3) . . ?
F2 C41 C67 120.4(3) . . ?
C38 C41 C67 119.8(3) . . ?
C75 C43 C67 115.4(3) . . ?
C75 C43 C63 121.8(3) . . ?
C67 C43 C63 122.8(3) . . ?
C24 C44 C21 107.3(3) . . ?
C24 C44 C26 127.0(3) . . ?
C21 C44 C26 125.7(3) . . ?
N11 C45 C26 119.6(3) . . ?
N11 C45 C54 108.6(3) . . ?
C26 C45 C54 131.8(3) . . ?
C40 C46 C27 108.1(3) . . ?
C40 C46 H46 126.0 . . ?
C27 C46 H46 126.0 . . ?
N1 C47 C65 119.6(3) . . ?
N1 C47 C34 107.2(3) . . ?
C65 C47 C34 133.3(3) . . ?
N3 C48 C63 124.3(3) . . ?
N3 C48 C70 107.2(3) . . ?
C63 C48 C70 128.5(3) . . ?
N6 C50 C68 109.2(3) . . ?
N6 C50 C81 122.5(3) . . ?
C68 C50 C81 128.3(4) . . ?
C34 C52 C25 106.8(3) . . ?
C34 C52 C60 126.6(3) . . ?
C25 C52 C60 126.6(3) . . ?
C26 C53 N12 120.4(3) . . ?
C26 C53 C69 131.6(3) . . ?
N12 C53 C69 108.0(3) . . ?
C95 C54 C45 105.6(4) . . ?
C95 C54 C74 125.9(4) . . ?
C45 C54 C74 128.5(3) . . ?
C79 C56 C71 119.1(5) . . ?
C79 C56 H56 120.5 . . ?
C71 C56 H56 120.5 . . ?
C78 C57 C29 106.5(3) . . ?
C78 C57 C85 124.9(4) . . ?
C29 C57 C85 128.6(4) . . ?
F10 C58 C90 118.4(4) . . ?
F10 C58 C76 119.3(3) . . ?
C90 C58 C76 122.3(5) . . ?
C30 C59 C21 124.3(3) . . ?
C30 C59 C76 117.0(3) . . ?
C21 C59 C76 118.7(3) . . ?
C29 C60 C28 121.0(3) . . ?
C29 C60 C52 119.5(3) . . ?
C28 C60 C52 119.5(3) . . ?
C70 C61 C30 108.1(3) . . ?
C70 C61 H61 125.9 . . ?
C30 C61 H61 125.9 . . ?
C68 C62 C28 105.9(3) . . ?
C68 C62 C87 125.7(4) . . ?
C28 C62 C87 128.4(3) . . ?
C36 C63 C48 126.9(3) . . ?
C36 C63 C43 117.3(3) . . ?
C48 C63 C43 115.8(3) . . ?
C101 C64 C94 115.9(4) . . ?
C101 C64 C65 122.9(4) . . ?
C94 C64 C65 121.2(4) . . ?
C27 C65 C47 124.5(3) . . ?
C27 C65 C64 117.9(3) . . ?
C47 C65 C64 117.5(3) . . ?
F6 C66 C96 118.8(4) . . ?
F6 C66 C76 119.2(3) . . ?
C96 C66 C76 122.0(4) . . ?
F1 C67 C43 119.5(3) . . ?
F1 C67 C41 117.8(3) . . ?
C43 C67 C41 122.7(3) . . ?
C62 C68 C50 109.1(3) . . ?
C62 C68 H68 125.5 . . ?
C50 C68 H68 125.5 . . ?
C93 C69 C53 106.1(3) . . ?
C93 C69 C83 125.5(4) . . ?
C53 C69 C83 128.4(3) . . ?
C61 C70 C48 108.4(3) . . ?
C61 C70 H70 125.8 . . ?
C48 C70 H70 125.8 . . ?
N9 C71 C56 123.0(4) . . ?
N9 C71 H71 118.5 . . ?
C56 C71 H71 118.5 . . ?
N8 C72 C98 123.3(4) . . ?
N8 C72 H72 118.3 . . ?
C98 C72 H72 118.3 . . ?
F4 C73 C38 120.2(3) . . ?
F4 C73 C75 120.0(4) . . ?
C38 C73 C75 119.9(3) . . ?
C54 C74 H74A 109.5 . . ?
C54 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C54 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
F5 C75 C43 119.4(3) . . ?
F5 C75 C73 117.8(3) . . ?
C43 C75 C73 122.8(3) . . ?
C58 C76 C66 116.1(4) . . ?
C58 C76 C59 122.0(3) . . ?
C66 C76 C59 121.9(4) . . ?
F14 C77 C130 120.2(5) . . ?
F14 C77 C94 119.8(5) . . ?
C130 C77 C94 120.1(5) . . ?
C57 C78 C89 108.6(4) . . ?
C57 C78 H78 125.7 . . ?
C89 C78 H78 125.7 . . ?
C56 C79 C110 118.8(4) . . ?
C56 C79 H79 120.6 . . ?
C110 C79 H79 120.6 . . ?
N8 C80 C97 124.0(4) . . ?
N8 C80 H80 118.0 . . ?
C97 C80 H80 118.0 . . ?
C50 C81 H81A 109.5 . . ?
C50 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C50 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C97 C82 C98 119.3(4) . . ?
C97 C82 H82 120.3 . . ?
C98 C82 H82 120.3 . . ?
C69 C83 H83A 109.5 . . ?
C69 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C69 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C57 C85 H85A 109.5 . . ?
C57 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C57 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
F8 C86 C96 119.8(5) . . ?
F8 C86 C90 120.5(6) . . ?
C96 C86 C90 119.7(4) . . ?
C62 C87 H87A 109.5 . . ?
C62 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C62 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N12 C88 C93 110.2(4) . . ?
N12 C88 C103 122.7(4) . . ?
C93 C88 C103 127.2(4) . . ?
N10 C89 C78 109.6(3) . . ?
N10 C89 C108 122.6(4) . . ?
C78 C89 C108 127.9(4) . . ?
F9 C90 C86 119.8(4) . . ?
F9 C90 C58 120.1(5) . . ?
C86 C90 C58 120.1(5) . . ?
N9 C92 C110 122.4(5) . . ?
N9 C92 H92 118.8 . . ?
C110 C92 H92 118.8 . . ?
C69 C93 C88 108.5(4) . . ?
C69 C93 H93 125.8 . . ?
C88 C93 H93 125.8 . . ?
F15 C94 C77 117.8(5) . . ?
F15 C94 C64 119.7(4) . . ?
C77 C94 C64 122.5(5) . . ?
C54 C95 C99 109.0(4) . . ?
C54 C95 H95 125.5 . . ?
C99 C95 H95 125.5 . . ?
F7 C96 C86 120.8(4) . . ?
F7 C96 C66 119.4(5) . . ?
C86 C96 C66 119.8(5) . . ?
C82 C97 C80 119.0(5) . . ?
C82 C97 H97 120.5 . . ?
C80 C97 H97 120.5 . . ?
C82 C98 C72 118.3(4) . . ?
C82 C98 H98 120.9 . . ?
C72 C98 H98 120.9 . . ?
N11 C99 C95 109.3(4) . . ?
N11 C99 C111 122.9(4) . . ?
C95 C99 C111 127.8(4) . . ?
F11 C101 C64 119.5(4) . . ?
F11 C101 C104 118.2(5) . . ?
C64 C101 C104 122.3(5) . . ?
C88 C103 H14A 109.5 . . ?
C88 C103 H14B 109.5 . . ?
H14A C103 H14B 109.5 . . ?
C88 C103 H14C 109.5 . . ?
H14A C103 H14C 109.5 . . ?
H14B C103 H14C 109.5 . . ?
F12 C104 C130 120.3(5) . . ?
F12 C104 C101 120.1(6) . . ?
C130 C104 C101 119.7(5) . . ?
C89 C108 H10A 109.5 . . ?
C89 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C89 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C79 C110 C92 119.0(5) . . ?
C79 C110 H110 120.5 . . ?
C92 C110 H110 120.5 . . ?
C99 C111 H11A 109.5 . . ?
C99 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C99 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C116 C114 C119 115.5(9) . . ?
C116 C114 H114 122.2 . . ?
C119 C114 H114 122.2 . . ?
C114 C116 N5 127.6(7) . . ?
C114 C116 H116 116.2 . . ?
N5 C116 H116 116.2 . . ?
C128 C119 C114 117.3(10) . . ?
C128 C119 H119 121.4 . . ?
C114 C119 H119 121.4 . . ?
N5 C127 C128 121.0(9) . . ?
N5 C127 H127 119.5 . . ?
C128 C127 H127 119.5 . . ?
C127 C128 C119 119.3(10) . . ?
C127 C128 H128 120.4 . . ?
C119 C128 H128 120.4 . . ?
F13 C130 C104 120.3(6) . . ?
F13 C130 C77 120.1(6) . . ?
C104 C130 C77 119.6(4) . . ?
N7 C91 C109 123.3(7) . . ?
N7 C91 H91 118.4 . . ?
C109 C91 H91 118.4 . . ?
N7 C107 C100 124.3(6) . . ?
N7 C107 H107 117.9 . . ?
C100 C107 H107 117.9 . . ?
C117 C100 C107 118.0(7) . . ?
C117 C100 H100 121.0 . . ?
C107 C100 H100 121.0 . . ?
C117 C109 C91 121.0(7) . . ?
C117 C109 H109 119.5 . . ?
C91 C109 H109 119.5 . . ?
C100 C117 C109 118.0(7) . . ?
C100 C117 H117 121.0 . . ?
C109 C117 H117 121.0 . . ?
C125 C115 C118 112.1(12) . . ?
C125 C115 H115 123.9 . . ?
C118 C115 H115 123.9 . . ?
C118 C112 N13 120.2(12) . . ?
C118 C112 H112 119.9 . . ?
N13 C112 H112 119.9 . . ?
C106 N13 C112 114.9(11) . . ?
C115 C125 C106 127.8(13) . . ?
C115 C125 H125 116.1 . . ?
C106 C125 H125 116.1 . . ?
C112 C118 C115 125.8(14) . . ?
C112 C118 H118 117.1 . . ?
C115 C118 H118 117.1 . . ?
C125 C106 N13 119.1(12) . . ?
C125 C106 H106 120.5 . . ?
N13 C106 H106 120.5 . . ?
C13 C11 C11 116(2) . 3_556 ?
C13 C11 H11D 108.4 . . ?
C11 C11 H11D 108.4 3_556 . ?
C13 C11 H11E 108.4 . . ?
C11 C11 H11E 108.4 3_556 . ?
H11D C11 H11E 107.4 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C11 103.0(19) . . ?
C12 C13 H13A 111.2 . . ?
C11 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
C11 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?

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
F16 B1 N6 C50 -59.8(5) . . . . ?
F17 B1 N6 C50 61.2(5) . . . . ?
N10 B1 N6 C50 -179.8(3) . . . . ?
F16 B1 N6 C28 124.1(3) . . . . ?
F17 B1 N6 C28 -114.9(4) . . . . ?
N10 B1 N6 C28 4.1(5) . . . . ?
F16 B1 N10 C89 60.0(5) . . . . ?
F17 B1 N10 C89 -60.8(5) . . . . ?
N6 B1 N10 C89 -179.9(4) . . . . ?
F16 B1 N10 C29 -122.5(4) . . . . ?
F17 B1 N10 C29 116.6(4) . . . . ?
N6 B1 N10 C29 -2.5(5) . . . . ?
F18 B2 N11 C99 -56.5(5) . . . . ?
F19 B2 N11 C99 63.2(5) . . . . ?
N12 B2 N11 C99 -177.1(4) . . . . ?
F18 B2 N11 C45 121.8(4) . . . . ?
F19 B2 N11 C45 -118.5(4) . . . . ?
N12 B2 N11 C45 1.2(5) . . . . ?
F18 B2 N12 C88 59.5(5) . . . . ?
F19 B2 N12 C88 -59.8(5) . . . . ?
N11 B2 N12 C88 -179.8(4) . . . . ?
F18 B2 N12 C53 -123.5(4) . . . . ?
F19 B2 N12 C53 117.3(4) . . . . ?
N11 B2 N12 C53 -2.7(5) . . . . ?
C39 N4 C21 C59 179.5(3) . . . . ?
Ga01 N4 C21 C59 0.3(5) . . . . ?
C39 N4 C21 C44 0.2(4) . . . . ?
Ga01 N4 C21 C44 -179.0(2) . . . . ?
C47 N1 C25 C52 0.3(4) . . . . ?
Ga01 N1 C25 C52 180.0(2) . . . . ?
C47 N1 C25 C39 -178.8(3) . . . . ?
Ga01 N1 C25 C39 0.8(4) . . . . ?
C36 N2 C27 C65 -179.5(3) . . . . ?
Ga01 N2 C27 C65 -0.1(5) . . . . ?
C36 N2 C27 C46 0.0(4) . . . . ?
Ga01 N2 C27 C46 179.4(2) . . . . ?
C50 N6 C28 C60 -179.4(3) . . . . ?
B1 N6 C28 C60 -2.7(5) . . . . ?
C50 N6 C28 C62 0.4(4) . . . . ?
B1 N6 C28 C62 177.1(3) . . . . ?
C89 N10 C29 C60 177.3(4) . . . . ?
B1 N10 C29 C60 -0.5(6) . . . . ?
C89 N10 C29 C57 -1.2(5) . . . . ?
B1 N10 C29 C57 -179.0(4) . . . . ?
C48 N3 C30 C59 179.9(3) . . . . ?
Ga01 N3 C30 C59 -0.9(5) . . . . ?
C48 N3 C30 C61 -0.2(4) . . . . ?
Ga01 N3 C30 C61 179.0(2) . . . . ?
C27 N2 C36 C63 178.2(3) . . . . ?
Ga01 N2 C36 C63 -1.3(4) . . . . ?
C27 N2 C36 C40 -0.2(4) . . . . ?
Ga01 N2 C36 C40 -179.7(2) . . . . ?
C21 N4 C39 C24 -0.1(4) . . . . ?
Ga01 N4 C39 C24 179.2(2) . . . . ?
C21 N4 C39 C25 179.9(3) . . . . ?
Ga01 N4 C39 C25 -0.8(4) . . . . ?
C44 C24 C39 N4 0.0(4) . . . . ?
C44 C24 C39 C25 -179.9(4) . . . . ?
N1 C25 C39 N4 0.0(4) . . . . ?
C52 C25 C39 N4 -178.8(4) . . . . ?
N1 C25 C39 C24 180.0(4) . . . . ?
C52 C25 C39 C24 1.2(8) . . . . ?
N2 C36 C40 C46 0.3(4) . . . . ?
C63 C36 C40 C46 -177.9(3) . . . . ?
F3 C38 C41 F2 0.2(6) . . . . ?
C73 C38 C41 F2 -179.9(4) . . . . ?
F3 C38 C41 C67 179.9(4) . . . . ?
C73 C38 C41 C67 -0.2(6) . . . . ?
C39 C24 C44 C21 0.1(4) . . . . ?
C39 C24 C44 C26 -180.0(3) . . . . ?
N4 C21 C44 C24 -0.1(4) . . . . ?
C59 C21 C44 C24 -179.3(4) . . . . ?
N4 C21 C44 C26 179.9(3) . . . . ?
C59 C21 C44 C26 0.7(6) . . . . ?
C53 C26 C44 C24 94.5(4) . . . . ?
C45 C26 C44 C24 -87.7(4) . . . . ?
C53 C26 C44 C21 -85.5(4) . . . . ?
C45 C26 C44 C21 92.3(4) . . . . ?
C99 N11 C45 C26 178.2(3) . . . . ?
B2 N11 C45 C26 -0.3(5) . . . . ?
C99 N11 C45 C54 0.0(4) . . . . ?
B2 N11 C45 C54 -178.6(3) . . . . ?
C53 C26 C45 N11 0.8(5) . . . . ?
C44 C26 C45 N11 -176.9(3) . . . . ?
C53 C26 C45 C54 178.6(4) . . . . ?
C44 C26 C45 C54 0.9(6) . . . . ?
C36 C40 C46 C27 -0.3(4) . . . . ?
N2 C27 C46 C40 0.2(4) . . . . ?
C65 C27 C46 C40 179.7(3) . . . . ?
C25 N1 C47 C65 -179.8(3) . . . . ?
Ga01 N1 C47 C65 0.6(5) . . . . ?
C25 N1 C47 C34 0.1(4) . . . . ?
Ga01 N1 C47 C34 -179.5(2) . . . . ?
C52 C34 C47 N1 -0.4(4) . . . . ?
C52 C34 C47 C65 179.4(4) . . . . ?
C30 N3 C48 C63 179.7(3) . . . . ?
Ga01 N3 C48 C63 0.4(5) . . . . ?
C30 N3 C48 C70 -0.2(4) . . . . ?
Ga01 N3 C48 C70 -179.5(2) . . . . ?
C28 N6 C50 C68 -0.2(4) . . . . ?
B1 N6 C50 C68 -176.9(3) . . . . ?
C28 N6 C50 C81 178.7(4) . . . . ?
B1 N6 C50 C81 2.0(6) . . . . ?
C47 C34 C52 C25 0.6(4) . . . . ?
C47 C34 C52 C60 -179.4(3) . . . . ?
N1 C25 C52 C34 -0.6(4) . . . . ?
C39 C25 C52 C34 178.3(4) . . . . ?
N1 C25 C52 C60 179.4(3) . . . . ?
C39 C25 C52 C60 -1.7(7) . . . . ?
C45 C26 C53 N12 -2.3(5) . . . . ?
C44 C26 C53 N12 175.4(3) . . . . ?
C45 C26 C53 C69 179.2(4) . . . . ?
C44 C26 C53 C69 -3.1(6) . . . . ?
C88 N12 C53 C26 -179.0(3) . . . . ?
B2 N12 C53 C26 3.5(5) . . . . ?
C88 N12 C53 C69 -0.2(4) . . . . ?
B2 N12 C53 C69 -177.7(3) . . . . ?
N11 C45 C54 C95 0.3(5) . . . . ?
C26 C45 C54 C95 -177.7(4) . . . . ?
N11 C45 C54 C74 -179.7(4) . . . . ?
C26 C45 C54 C74 2.3(7) . . . . ?
C60 C29 C57 C78 -177.9(4) . . . . ?
N10 C29 C57 C78 0.4(5) . . . . ?
C60 C29 C57 C85 3.4(8) . . . . ?
N10 C29 C57 C85 -178.4(4) . . . . ?
N3 C30 C59 C21 0.5(6) . . . . ?
C61 C30 C59 C21 -179.3(4) . . . . ?
N3 C30 C59 C76 -179.4(3) . . . . ?
C61 C30 C59 C76 0.7(6) . . . . ?
N4 C21 C59 C30 -0.2(5) . . . . ?
C44 C21 C59 C30 178.9(3) . . . . ?
N4 C21 C59 C76 179.7(3) . . . . ?
C44 C21 C59 C76 -1.2(6) . . . . ?
N10 C29 C60 C28 2.6(5) . . . . ?
C57 C29 C60 C28 -179.4(4) . . . . ?
N10 C29 C60 C52 -175.4(3) . . . . ?
C57 C29 C60 C52 2.6(6) . . . . ?
N6 C28 C60 C29 -1.1(5) . . . . ?
C62 C28 C60 C29 179.2(4) . . . . ?
N6 C28 C60 C52 177.0(3) . . . . ?
C62 C28 C60 C52 -2.8(6) . . . . ?
C34 C52 C60 C29 93.5(5) . . . . ?
C25 C52 C60 C29 -86.5(5) . . . . ?
C34 C52 C60 C28 -84.5(5) . . . . ?
C25 C52 C60 C28 95.5(4) . . . . ?
N3 C30 C61 C70 0.6(4) . . . . ?
C59 C30 C61 C70 -179.6(4) . . . . ?
C60 C28 C62 C68 179.3(4) . . . . ?
N6 C28 C62 C68 -0.5(4) . . . . ?
C60 C28 C62 C87 -2.6(7) . . . . ?
N6 C28 C62 C87 177.6(4) . . . . ?
N2 C36 C63 C48 1.1(5) . . . . ?
C40 C36 C63 C48 179.1(3) . . . . ?
N2 C36 C63 C43 -177.6(3) . . . . ?
C40 C36 C63 C43 0.4(5) . . . . ?
N3 C48 C63 C36 -0.6(6) . . . . ?
C70 C48 C63 C36 179.2(4) . . . . ?
N3 C48 C63 C43 178.1(3) . . . . ?
C70 C48 C63 C43 -2.0(5) . . . . ?
C75 C43 C63 C36 97.0(4) . . . . ?
C67 C43 C63 C36 -85.2(4) . . . . ?
C75 C43 C63 C48 -81.9(4) . . . . ?
C67 C43 C63 C48 96.0(4) . . . . ?
N2 C27 C65 C47 -0.9(6) . . . . ?
C46 C27 C65 C47 179.6(3) . . . . ?
N2 C27 C65 C64 177.5(3) . . . . ?
C46 C27 C65 C64 -1.9(5) . . . . ?
N1 C47 C65 C27 0.7(5) . . . . ?
C34 C47 C65 C27 -179.1(4) . . . . ?
N1 C47 C65 C64 -177.8(3) . . . . ?
C34 C47 C65 C64 2.4(6) . . . . ?
C101 C64 C65 C27 73.8(5) . . . . ?
C94 C64 C65 C27 -105.8(4) . . . . ?
C101 C64 C65 C47 -107.6(4) . . . . ?
C94 C64 C65 C47 72.8(5) . . . . ?
C75 C43 C67 F1 -179.5(4) . . . . ?
C63 C43 C67 F1 2.5(6) . . . . ?
C75 C43 C67 C41 0.8(6) . . . . ?
C63 C43 C67 C41 -177.2(4) . . . . ?
F2 C41 C67 F1 -0.5(6) . . . . ?
C38 C41 C67 F1 179.9(4) . . . . ?
F2 C41 C67 C43 179.2(4) . . . . ?
C38 C41 C67 C43 -0.5(6) . . . . ?
C28 C62 C68 C50 0.3(4) . . . . ?
C87 C62 C68 C50 -177.9(4) . . . . ?
N6 C50 C68 C62 -0.1(5) . . . . ?
C81 C50 C68 C62 -179.0(4) . . . . ?
C26 C53 C69 C93 178.4(4) . . . . ?
N12 C53 C69 C93 -0.2(4) . . . . ?
C26 C53 C69 C83 -3.7(7) . . . . ?
N12 C53 C69 C83 177.7(4) . . . . ?
C30 C61 C70 C48 -0.7(5) . . . . ?
N3 C48 C70 C61 0.6(4) . . . . ?
C63 C48 C70 C61 -179.3(4) . . . . ?
C92 N9 C71 C56 -0.7(6) . . . . ?
Ga01 N9 C71 C56 171.6(3) . . . . ?
C79 C56 C71 N9 0.4(6) . . . . ?
C80 N8 C72 C98 -1.5(6) . . . . ?
Ga01 N8 C72 C98 170.2(3) . . . . ?
F3 C38 C73 F4 0.2(6) . . . . ?
C41 C38 C73 F4 -179.7(4) . . . . ?
F3 C38 C73 C75 -179.6(4) . . . . ?
C41 C38 C73 C75 0.5(6) . . . . ?
C67 C43 C75 F5 -180.0(3) . . . . ?
C63 C43 C75 F5 -2.0(5) . . . . ?
C67 C43 C75 C73 -0.5(6) . . . . ?
C63 C43 C75 C73 177.5(4) . . . . ?
F4 C73 C75 F5 -0.4(6) . . . . ?
C38 C73 C75 F5 179.3(4) . . . . ?
F4 C73 C75 C43 -179.9(4) . . . . ?
C38 C73 C75 C43 -0.2(6) . . . . ?
F10 C58 C76 C66 177.7(3) . . . . ?
C90 C58 C76 C66 -2.2(6) . . . . ?
F10 C58 C76 C59 -2.7(5) . . . . ?
C90 C58 C76 C59 177.4(4) . . . . ?
F6 C66 C76 C58 -177.7(3) . . . . ?
C96 C66 C76 C58 2.0(5) . . . . ?
F6 C66 C76 C59 2.7(5) . . . . ?
C96 C66 C76 C59 -177.6(3) . . . . ?
C30 C59 C76 C58 94.5(4) . . . . ?
C21 C59 C76 C58 -85.5(4) . . . . ?
C30 C59 C76 C66 -85.9(4) . . . . ?
C21 C59 C76 C66 94.1(4) . . . . ?
C29 C57 C78 C89 0.6(6) . . . . ?
C85 C57 C78 C89 179.3(4) . . . . ?
C71 C56 C79 C110 -0.6(7) . . . . ?
C72 N8 C80 C97 1.5(5) . . . . ?
Ga01 N8 C80 C97 -170.4(3) . . . . ?
C53 N12 C88 C93 0.5(5) . . . . ?
B2 N12 C88 C93 177.9(4) . . . . ?
C53 N12 C88 C103 179.8(4) . . . . ?
B2 N12 C88 C103 -2.7(7) . . . . ?
C29 N10 C89 C78 1.5(5) . . . . ?
B1 N10 C89 C78 179.4(4) . . . . ?
C29 N10 C89 C108 -178.6(5) . . . . ?
B1 N10 C89 C108 -0.8(7) . . . . ?
C57 C78 C89 N10 -1.3(6) . . . . ?
C57 C78 C89 C108 178.8(5) . . . . ?
F8 C86 C90 F9 -0.6(7) . . . . ?
C96 C86 C90 F9 -178.7(4) . . . . ?
F8 C86 C90 C58 178.4(4) . . . . ?
C96 C86 C90 C58 0.3(7) . . . . ?
F10 C58 C90 F9 0.2(6) . . . . ?
C76 C58 C90 F9 -179.9(4) . . . . ?
F10 C58 C90 C86 -178.7(4) . . . . ?
C76 C58 C90 C86 1.1(6) . . . . ?
C71 N9 C92 C110 1.3(6) . . . . ?
Ga01 N9 C92 C110 -171.0(4) . . . . ?
C53 C69 C93 C88 0.5(5) . . . . ?
C83 C69 C93 C88 -177.5(4) . . . . ?
N12 C88 C93 C69 -0.6(6) . . . . ?
C103 C88 C93 C69 -179.9(5) . . . . ?
F14 C77 C94 F15 -0.9(7) . . . . ?
C130 C77 C94 F15 -179.9(5) . . . . ?
F14 C77 C94 C64 178.5(4) . . . . ?
C130 C77 C94 C64 -0.5(8) . . . . ?
C101 C64 C94 F15 179.2(4) . . . . ?
C65 C64 C94 F15 -1.2(6) . . . . ?
C101 C64 C94 C77 -0.2(7) . . . . ?
C65 C64 C94 C77 179.3(4) . . . . ?
C45 C54 C95 C99 -0.4(5) . . . . ?
C74 C54 C95 C99 179.6(4) . . . . ?
F8 C86 C96 F7 1.4(6) . . . . ?
C90 C86 C96 F7 179.6(4) . . . . ?
F8 C86 C96 C66 -178.6(4) . . . . ?
C90 C86 C96 C66 -0.5(7) . . . . ?
F6 C66 C96 F7 -1.1(6) . . . . ?
C76 C66 C96 F7 179.2(4) . . . . ?
F6 C66 C96 C86 179.0(4) . . . . ?
C76 C66 C96 C86 -0.7(6) . . . . ?
C98 C82 C97 C80 -1.1(6) . . . . ?
N8 C80 C97 C82 -0.2(6) . . . . ?
C97 C82 C98 C72 1.1(7) . . . . ?
N8 C72 C98 C82 0.3(7) . . . . ?
C45 N11 C99 C95 -0.2(5) . . . . ?
B2 N11 C99 C95 178.3(4) . . . . ?
C45 N11 C99 C111 -179.2(5) . . . . ?
B2 N11 C99 C111 -0.7(7) . . . . ?
C54 C95 C99 N11 0.4(6) . . . . ?
C54 C95 C99 C111 179.3(5) . . . . ?
C94 C64 C101 F11 179.0(4) . . . . ?
C65 C64 C101 F11 -0.5(7) . . . . ?
C94 C64 C101 C104 0.4(7) . . . . ?
C65 C64 C101 C104 -179.2(5) . . . . ?
F11 C101 C104 F12 0.8(9) . . . . ?
C64 C101 C104 F12 179.5(5) . . . . ?
F11 C101 C104 C130 -178.5(5) . . . . ?
C64 C101 C104 C130 0.2(9) . . . . ?
C56 C79 C110 C92 1.2(8) . . . . ?
N9 C92 C110 C79 -1.6(8) . . . . ?
C119 C114 C116 N5 6.8(13) . . . . ?
C127 N5 C116 C114 -0.9(12) . . . . ?
C116 C114 C119 C128 -4.1(16) . . . . ?
C116 N5 C127 C128 -7.7(15) . . . . ?
N5 C127 C128 C119 10(2) . . . . ?
C114 C119 C128 C127 -4(2) . . . . ?
F12 C104 C130 F13 0.4(9) . . . . ?
C101 C104 C130 F13 179.6(5) . . . . ?
F12 C104 C130 C77 179.8(5) . . . . ?
C101 C104 C130 C77 -0.9(9) . . . . ?
F14 C77 C130 F13 1.5(8) . . . . ?
C94 C77 C130 F13 -179.5(5) . . . . ?
F14 C77 C130 C104 -178.0(5) . . . . ?
C94 C77 C130 C104 1.1(8) . . . . ?
C107 N7 C91 C109 -0.1(11) . . . . ?
C91 N7 C107 C100 0.4(9) . . . . ?
N7 C107 C100 C117 -1.3(11) . . . . ?
N7 C91 C109 C117 0.7(14) . . . . ?
C107 C100 C117 C109 1.9(13) . . . . ?
C91 C109 C117 C100 -1.6(15) . . . . ?
C118 C112 N13 C106 3.4(12) . . . . ?
C118 C115 C125 C106 -2.0(16) . . . . ?
N13 C112 C118 C115 -3.0(14) . . . . ?
C125 C115 C118 C112 2.1(14) . . . . ?
C115 C125 C106 N13 2.8(16) . . . . ?
C112 N13 C106 C125 -3.2(11) . . . . ?
C11 C11 C13 C12 174.1(17) 3_556 . . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.076


_chemical_properties_physical    'Air-sensitive, Hygroscopic'
_exptl_crystal_preparation       Luminescent
