# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_ssp234_0m
_database_code_depnum_ccdc_archive 'CCDC 2053167'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev '
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H44 Ga N2 Sb'
_chemical_formula_sum            'C29 H44 Ga N2 Sb'
_chemical_formula_weight         612.13
_chemical_melting_point          ?
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.1395(9)
_cell_length_b                   10.0131(5)
_cell_length_c                   18.1242(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.326(2)
_cell_angle_gamma                90
_cell_volume                     2999.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0668 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.8890. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.346
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96904
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.731
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7494
_reflns_number_total             8511
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+1.9871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ga1-H
 1.55 with sigma of 0.02
 Sb1'-H1A = Sb1'-H1B
 1.7 with sigma of 0.02
 Sb1'-H1B
 1.75 with sigma of 0.02
 Sb1-H1A = Sb1-H1B
 1.7 with sigma of 0.02
 Sb1-H1B
 1.6 with sigma of 0.02
 Sb1-H1A
 1.8 with sigma of 0.02
3. Others
 Fixed Sof: Sb1(0.5) Sb1'(0.5)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C12(H12), C24(H24), C15(H15)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C20(H20), C22(H22), C21(H21), C8(H8), C10(H10), C9(H9)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C29(H29A,H29B,H29C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C26(H26A,H26B,
 H26C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.79132(12) 0.24713(19) 0.81368(7) 0.02148(19) Uani 0.5 1 d D . P A 2
Ga1 Ga 0.71656(2) 0.47687(2) 0.78404(2) 0.01332(4) Uani 1 1 d D . . . .
N2 N 0.78713(7) 0.61900(11) 0.76356(7) 0.0134(2) Uani 1 1 d . . . . .
N1 N 0.64312(7) 0.48147(11) 0.68107(7) 0.0139(2) Uani 1 1 d . . . . .
C3 C 0.75701(8) 0.71537(14) 0.71448(8) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.62964(8) 0.59709(14) 0.64338(8) 0.0146(2) Uani 1 1 d . . . . .
C2 C 0.67983(8) 0.70903(14) 0.66289(8) 0.0161(3) Uani 1 1 d . . . . .
H2 H 0.659260 0.790354 0.638340 0.019 Uiso 1 1 calc R . . . .
C18 C 0.86915(8) 0.61976(13) 0.81063(8) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.88407(9) 0.66306(14) 0.88679(8) 0.0186(3) Uani 1 1 d . . . . .
C23 C 0.93087(8) 0.56685(14) 0.78143(9) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.80619(9) 0.83912(15) 0.71154(9) 0.0233(3) Uani 1 1 d . . . . .
H5A H 0.859594 0.830220 0.747847 0.035 Uiso 1 1 calc GR . . . .
H5B H 0.778407 0.917178 0.725136 0.035 Uiso 1 1 calc GR . . . .
H5C H 0.812535 0.850402 0.659729 0.035 Uiso 1 1 calc GR . . . .
C27 C 0.91769(9) 0.53171(16) 0.69715(9) 0.0223(3) Uani 1 1 d . . . . .
H27 H 0.859552 0.548571 0.670533 0.027 Uiso 1 1 calc R . . . .
C6 C 0.59542(9) 0.36604(14) 0.64989(8) 0.0172(3) Uani 1 1 d . . . . .
C20 C 0.96170(9) 0.64499(16) 0.93486(9) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.973113 0.672724 0.986746 0.029 Uiso 1 1 calc R . . . .
C11 C 0.62442(10) 0.27948(15) 0.60214(9) 0.0211(3) Uani 1 1 d . . . . .
C12 C 0.49597(9) 0.42177(16) 0.72853(9) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.530255 0.503958 0.739258 0.028 Uiso 1 1 calc R . . . .
C22 C 1.00739(9) 0.55087(15) 0.83223(10) 0.0233(3) Uani 1 1 d . . . . .
H22 H 1.050033 0.514180 0.814189 0.028 Uiso 1 1 calc R . . . .
C7 C 0.52265(9) 0.34031(15) 0.66903(9) 0.0214(3) Uani 1 1 d . . . . .
C24 C 0.82006(10) 0.73363(16) 0.91636(9) 0.0250(3) Uani 1 1 d . . . . .
H24 H 0.768081 0.729528 0.875240 0.030 Uiso 1 1 calc R . . . .
C29 C 0.93613(12) 0.38586(18) 0.68453(11) 0.0343(4) Uani 1 1 d . . . . .
H29A H 0.993344 0.367661 0.708801 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.924468 0.367944 0.629533 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.902419 0.328184 0.707146 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.55750(9) 0.61051(15) 0.57520(8) 0.0205(3) Uani 1 1 d . . . . .
H4A H 0.562486 0.547220 0.535450 0.031 Uiso 1 1 calc GR . . . .
H4B H 0.555039 0.701732 0.555119 0.031 Uiso 1 1 calc GR . . . .
H4C H 0.508001 0.591314 0.590634 0.031 Uiso 1 1 calc GR . . . .
C21 C 1.02212(9) 0.58738(17) 0.90808(9) 0.0258(3) Uani 1 1 d . . . . .
H21 H 1.074055 0.572834 0.942017 0.031 Uiso 1 1 calc R . . . .
C13 C 0.51143(10) 0.34070(18) 0.80274(10) 0.0286(3) Uani 1 1 d . . . . .
H13A H 0.480425 0.257348 0.793014 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.494505 0.392800 0.841607 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.569231 0.320110 0.821055 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.47698(11) 0.23003(18) 0.63522(10) 0.0312(4) Uani 1 1 d . . . . .
H8 H 0.427225 0.211293 0.646884 0.037 Uiso 1 1 calc R . . . .
C15 C 0.70570(10) 0.30176(16) 0.58569(10) 0.0256(3) Uani 1 1 d . . . . .
H15 H 0.739666 0.355683 0.628776 0.031 Uiso 1 1 calc R . . . .
C14 C 0.40710(10) 0.4656(2) 0.70309(12) 0.0401(5) Uani 1 1 d . . . . .
H14A H 0.397190 0.513753 0.654413 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.395251 0.524315 0.742016 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.372085 0.386720 0.696582 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.57633(11) 0.17099(16) 0.57013(9) 0.0289(4) Uani 1 1 d . . . . .
H10 H 0.594510 0.111757 0.537244 0.035 Uiso 1 1 calc R . . . .
C9 C 0.50264(12) 0.14818(17) 0.58546(10) 0.0339(4) Uani 1 1 d . . . . .
H9 H 0.469679 0.075817 0.561552 0.041 Uiso 1 1 calc R . . . .
C25 C 0.84209(14) 0.88095(19) 0.93154(11) 0.0420(5) Uani 1 1 d . . . . .
H25A H 0.892533 0.888174 0.972278 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.798599 0.926774 0.947299 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.849260 0.922300 0.884758 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.96963(13) 0.6211(2) 0.66006(10) 0.0372(4) Uani 1 1 d . . . . .
H28A H 0.956188 0.715041 0.665767 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.958811 0.599293 0.605581 0.056 Uiso 1 1 calc GR . . . .
H28C H 1.027007 0.606108 0.685188 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.80594(12) 0.6667(2) 0.98763(10) 0.0359(4) Uani 1 1 d . . . . .
H26A H 0.790701 0.573165 0.976222 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.762380 0.713231 1.002926 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.855689 0.670991 1.029377 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.75068(14) 0.1727(2) 0.58136(14) 0.0473(5) Uani 1 1 d . . . . .
H16A H 0.753840 0.119463 0.627451 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.805439 0.193199 0.577719 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.721796 0.121951 0.536132 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.69696(15) 0.3814(3) 0.51234(15) 0.0600(7) Uani 1 1 d . . . . .
H17A H 0.660136 0.334530 0.469594 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.750063 0.390859 0.502133 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.675077 0.470060 0.518099 0.090 Uiso 1 1 calc GR . . . .
Sb1' Sb 0.79608(13) 0.2542(2) 0.81749(9) 0.0364(4) Uani 0.5 1 d D . P A 1
H H 0.6716(11) 0.529(2) 0.8409(10) 0.035(5) Uiso 1 1 d D . . . .
H1A H 0.7208(15) 0.187(3) 0.8557(17) 0.105(11) Uiso 1 1 d D . . . .
H1B H 0.8502(17) 0.312(3) 0.8987(11) 0.104(11) 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
Sb1 Ga1 2.6189(19) . ?
Sb1 H1A 1.701(11) . ?
Sb1 H1B 1.729(10) . ?
Ga1 N2 1.9656(11) . ?
Ga1 N1 1.9565(12) . ?
Ga1 Sb1' 2.600(2) . ?
Ga1 H 1.532(14) . ?
N2 C3 1.3215(17) . ?
N2 C18 1.4387(17) . ?
N1 C1 1.3330(17) . ?
N1 C6 1.4420(17) . ?
C3 C2 1.4050(19) . ?
C3 C5 1.5074(19) . ?
C1 C2 1.4002(19) . ?
C1 C4 1.5054(19) . ?
C2 H2 0.9500 . ?
C18 C19 1.404(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.517(2) . ?
C23 C27 1.525(2) . ?
C23 C22 1.398(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C29 1.524(2) . ?
C27 C28 1.537(2) . ?
C6 C11 1.405(2) . ?
C6 C7 1.404(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(2) . ?
C11 C15 1.516(2) . ?
C11 C10 1.394(2) . ?
C12 H12 1.0000 . ?
C12 C7 1.516(2) . ?
C12 C13 1.533(2) . ?
C12 C14 1.534(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(2) . ?
C7 C8 1.398(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.529(2) . ?
C24 C26 1.530(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 H21 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.374(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.518(2) . ?
C15 C17 1.523(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Sb1' H1A 1.753(12) . ?
Sb1' H1B 1.623(10) . ?

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
Ga1 Sb1 H1A 92.1(12) . . ?
Ga1 Sb1 H1B 89.6(12) . . ?
H1A Sb1 H1B 92.9(16) . . ?
Sb1 Ga1 H 117.8(8) . . ?
N2 Ga1 Sb1 112.49(6) . . ?
N2 Ga1 Sb1' 110.74(6) . . ?
N2 Ga1 H 109.0(8) . . ?
N1 Ga1 Sb1 111.89(5) . . ?
N1 Ga1 N2 94.34(5) . . ?
N1 Ga1 Sb1' 114.08(5) . . ?
N1 Ga1 H 108.8(8) . . ?
Sb1' Ga1 H 117.4(8) . . ?
C3 N2 Ga1 120.36(9) . . ?
C3 N2 C18 122.82(11) . . ?
C18 N2 Ga1 116.45(8) . . ?
C1 N1 Ga1 119.34(9) . . ?
C1 N1 C6 119.46(11) . . ?
C6 N1 Ga1 120.67(9) . . ?
N2 C3 C2 123.13(13) . . ?
N2 C3 C5 120.09(12) . . ?
C2 C3 C5 116.78(12) . . ?
N1 C1 C2 123.64(12) . . ?
N1 C1 C4 119.45(12) . . ?
C2 C1 C4 116.90(12) . . ?
C3 C2 H2 116.1 . . ?
C1 C2 C3 127.72(13) . . ?
C1 C2 H2 116.1 . . ?
C19 C18 N2 118.69(12) . . ?
C19 C18 C23 121.79(13) . . ?
C23 C18 N2 119.29(12) . . ?
C18 C19 C24 122.03(13) . . ?
C20 C19 C18 117.98(14) . . ?
C20 C19 C24 119.93(14) . . ?
C18 C23 C27 122.49(12) . . ?
C22 C23 C18 117.60(14) . . ?
C22 C23 C27 119.87(13) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 110.73(13) . . ?
C29 C27 C23 112.93(14) . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 109.00(14) . . ?
C28 C27 H27 108.0 . . ?
C11 C6 N1 118.66(13) . . ?
C7 C6 N1 119.93(13) . . ?
C7 C6 C11 121.39(13) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.96(15) . . ?
C21 C20 H20 119.5 . . ?
C6 C11 C15 121.55(13) . . ?
C10 C11 C6 118.07(15) . . ?
C10 C11 C15 120.38(15) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 108.94(13) . . ?
C7 C12 C14 113.72(15) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 110.05(14) . . ?
C14 C12 H12 108.0 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.24(15) . . ?
C21 C22 H22 119.4 . . ?
C6 C7 C12 122.12(13) . . ?
C8 C7 C6 117.89(15) . . ?
C8 C7 C12 119.84(14) . . ?
C19 C24 H24 107.6 . . ?
C19 C24 C25 110.22(15) . . ?
C19 C24 C26 112.64(14) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 110.92(15) . . ?
C26 C24 H24 107.6 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.28(14) . . ?
C22 C21 H21 119.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.31(16) . . ?
C9 C8 H8 119.3 . . ?
C11 C15 H15 107.5 . . ?
C11 C15 C16 112.99(15) . . ?
C11 C15 C17 111.42(15) . . ?
C16 C15 H15 107.5 . . ?
C16 C15 C17 109.57(16) . . ?
C17 C15 H15 107.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.10(16) . . ?
C9 C10 H10 119.5 . . ?
C8 C9 C10 120.09(15) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ga1 Sb1' H1A 91.6(11) . . ?
Ga1 Sb1' H1B 92.6(12) . . ?
H1A Sb1' H1B 94.7(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_ssp234_0m           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.1 Ratio
RESPONSE: Terminal methyl groups have larger displacement ellipsoids than
the core carbon atoms.
;
_vrf_PLAT222_ssp234_0m           
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.5 Ratio
RESPONSE: This alert is due to different Uiso of the hydrogen at the Ga atom
and the hydrogens at the Sb atom. The latter have higher Uiso being affected
by the disorder of the Sb atom.
;
_vrf_PLAT242_ssp234_0m           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C15 Check
RESPONSE: C15 is the central atom of the isopropyl group. It has a smaller
displacement ellipsoid than the terminal methyl carbon atoms.
;
_vrf_PLAT911_ssp234_0m           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: A few reflections had overflow pixels and could not be restored from
the fast scan.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_SSP239
_database_code_depnum_ccdc_archive 'CCDC 2053169'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev '
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H85 Ga2 N4 Sb'
_chemical_formula_sum            'C58 H85 Ga2 N4 Sb'
_chemical_formula_weight         1099.48

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   14.3990(7)
_cell_length_b                   14.4137(7)
_cell_length_c                   14.9394(7)
_cell_angle_alpha                85.495(2)
_cell_angle_beta                 85.477(2)
_cell_angle_gamma                64.209(2)
_cell_volume                     2779.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9004
_cell_measurement_theta_min      2.7387
_cell_measurement_theta_max      31.4043

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    1.484
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;Several point groups were tested due to pseudo-merohedral twinning. The best
result in terms of R1 and wR2 was achieved in point group -1.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'PHOTON 100'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_collimation    '0.8 mm diameter'

_diffrn_reflns_number            96707
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         31.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             35068
_reflns_number_gt                31955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.6.4 (Brandenburg, 2020)'
_computing_publication_material  'APEX3 v2019.1-0 (Bruker AXS)'
_refine_special_details          
'Refined as a 4-component pseudo-merohedral twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   .
_chemical_absolute_configuration .
_refine_ls_number_reflns         35068
_refine_ls_number_parameters     1278
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.997
_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

C1 C 0.5416(6) 0.8243(6) 0.1476(5) 0.0116(14) Uani 1 1 d . . . . .
C2 C 0.5028(6) 0.8611(7) 0.0624(5) 0.0159(15) Uani 1 1 d . . . . .
H1 H 0.553645 0.849713 0.014753 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3988(5) 0.9129(6) 0.0365(5) 0.0127(14) Uani 1 1 d . . . . .
C4 C 0.6497(6) 0.8092(7) 0.1597(6) 0.0171(16) Uani 1 1 d . . . . .
H2A H 0.694508 0.773718 0.108467 0.026 Uiso 1 1 calc R U . . .
H2B H 0.675008 0.767588 0.215266 0.026 Uiso 1 1 calc R U . . .
H2C H 0.650404 0.876532 0.163334 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3827(7) 0.9704(7) -0.0521(5) 0.0211(18) Uani 1 1 d . . . . .
H3A H 0.407007 0.921471 -0.100150 0.032 Uiso 1 1 calc R U . . .
H3B H 0.421484 1.012253 -0.057051 0.032 Uiso 1 1 calc R U . . .
H3C H 0.309016 1.015493 -0.057620 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5255(6) 0.7851(6) 0.3070(5) 0.0144(15) Uani 1 1 d . . . . .
C7 C 0.5870(7) 0.6811(7) 0.3332(6) 0.0196(17) Uani 1 1 d . . . . .
C8 C 0.6264(7) 0.6604(8) 0.4186(6) 0.0222(19) Uani 1 1 d . . . . .
H4 H 0.668226 0.591476 0.438921 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6038(8) 0.7414(9) 0.4734(6) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.631547 0.726524 0.531198 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5455(8) 0.8379(8) 0.4488(5) 0.0230(18) Uani 1 1 d . . . . .
H6 H 0.531620 0.890228 0.489620 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5014(7) 0.8670(7) 0.3601(5) 0.0164(16) Uani 1 1 d . . . . .
C12 C 0.6110(7) 0.5924(7) 0.2742(6) 0.0204(17) Uani 1 1 d . . . . .
H7 H 0.568739 0.619525 0.219984 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5830(6) 0.5099(5) 0.3239(5) 0.0350(16) Uani 1 1 d . . . . .
H8A H 0.509685 0.541182 0.343489 0.052 Uiso 1 1 calc R U . . .
H8B H 0.625019 0.481301 0.376498 0.052 Uiso 1 1 calc R U . . .
H8C H 0.596343 0.454643 0.283493 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7261(8) 0.5395(9) 0.2425(7) 0.031(2) Uani 1 1 d . . . . .
H9A H 0.736090 0.487915 0.199174 0.046 Uiso 1 1 calc R U . . .
H9B H 0.768071 0.505745 0.294295 0.046 Uiso 1 1 calc R U . . .
H9C H 0.747162 0.591387 0.213800 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4394(6) 0.9756(7) 0.3346(6) 0.0202(18) Uani 1 1 d . . . . .
H10 H 0.406061 0.977317 0.277842 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3506(8) 1.0330(8) 0.4050(7) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.315011 1.106095 0.385759 0.048 Uiso 1 1 calc R U . . .
H11B H 0.379516 1.026694 0.463599 0.048 Uiso 1 1 calc R U . . .
H11C H 0.301410 1.002399 0.409869 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5040(8) 1.0339(7) 0.3139(7) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.560017 0.997290 0.269941 0.055 Uiso 1 1 calc R U . . .
H12B H 0.533388 1.039287 0.369185 0.055 Uiso 1 1 calc R U . . .
H12C H 0.460796 1.103264 0.289057 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2139(6) 0.9740(6) 0.0614(5) 0.0164(15) Uani 1 1 d . . . . .
C19 C 0.1726(7) 0.9349(7) -0.0003(5) 0.0193(17) Uani 1 1 d . . . . .
C20 C 0.0727(6) 1.0002(7) -0.0304(6) 0.0217(17) Uani 1 1 d . . . . .
H13 H 0.042008 0.976509 -0.071827 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0217(7) 1.0958(8) -0.0001(6) 0.0264(19) Uani 1 1 d . . . . .
H14 H -0.044186 1.139402 -0.022307 0.032 Uiso 1 1 calc R U . . .
C22 C 0.0613(7) 1.1333(7) 0.0624(7) 0.0252(18) Uani 1 1 d . . . . .
H15 H 0.022290 1.201054 0.082691 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1610(6) 1.0704(6) 0.0965(5) 0.0178(16) Uani 1 1 d . . . . .
C24 C 0.2262(6) 0.8276(7) -0.0348(5) 0.0228(17) Uani 1 1 d . . . . .
H16 H 0.290980 0.788786 -0.001856 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1588(7) 0.7694(8) -0.0179(7) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.094677 0.806491 -0.049537 0.078 Uiso 1 1 calc R U . . .
H17B H 0.142407 0.764695 0.046682 0.078 Uiso 1 1 calc R U . . .
H17C H 0.196176 0.699870 -0.040235 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2551(8) 0.8256(9) -0.1356(6) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.192099 0.857281 -0.169248 0.057 Uiso 1 1 calc R U . . .
H18B H 0.295164 0.753958 -0.152321 0.057 Uiso 1 1 calc R U . . .
H18C H 0.296573 0.864116 -0.149674 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2035(7) 1.1142(7) 0.1612(6) 0.0207(17) Uani 1 1 d . . . . .
H19 H 0.265526 1.055660 0.186542 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1277(9) 1.1609(8) 0.2395(7) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.063409 1.214977 0.216770 0.056 Uiso 1 1 calc R U . . .
H20B H 0.157499 1.190847 0.279082 0.056 Uiso 1 1 calc R U . . .
H20C H 0.113302 1.107157 0.273238 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2395(7) 1.1926(7) 0.1162(7) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.294478 1.159029 0.070492 0.050 Uiso 1 1 calc R U . . .
H21B H 0.265935 1.219318 0.161543 0.050 Uiso 1 1 calc R U . . .
H21C H 0.181336 1.249592 0.087815 0.050 Uiso 1 1 calc R U . . .
C30 C -0.0260(6) 0.6887(6) 0.3604(5) 0.0094(13) Uani 1 1 d . . . . .
C31 C 0.0097(6) 0.6516(7) 0.4480(5) 0.0132(13) Uani 1 1 d . . . . .
H22 H -0.041905 0.660695 0.494592 0.016 Uiso 1 1 calc R U . . .
C32 C 0.1159(5) 0.6012(6) 0.4745(5) 0.0102(13) Uani 1 1 d . . . . .
C33 C -0.1340(6) 0.7059(7) 0.3447(6) 0.0185(17) Uani 1 1 d . . . . .
H23A H -0.162739 0.760732 0.297825 0.028 Uiso 1 1 calc R U . . .
H23B H -0.176713 0.726171 0.400524 0.028 Uiso 1 1 calc R U . . .
H23C H -0.133086 0.642041 0.325495 0.028 Uiso 1 1 calc R U . . .
C34 C 0.1337(6) 0.5420(7) 0.5621(5) 0.0196(16) Uani 1 1 d . . . . .
H24A H 0.081929 0.515009 0.574138 0.029 Uiso 1 1 calc R U . . .
H24B H 0.128082 0.587359 0.609896 0.029 Uiso 1 1 calc R U . . .
H24C H 0.202895 0.484546 0.560384 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0079(6) 0.7319(7) 0.2039(5) 0.0159(15) Uani 1 1 d . . . . .
C36 C -0.0680(7) 0.8337(7) 0.1821(6) 0.0181(17) Uani 1 1 d . . . . .
C37 C -0.1092(7) 0.8585(8) 0.0960(6) 0.0202(17) Uani 1 1 d . . . . .
H25 H -0.151541 0.928041 0.077693 0.024 Uiso 1 1 calc R U . . .
C38 C -0.0863(8) 0.7787(9) 0.0380(6) 0.026(2) Uani 1 1 d . . . . .
H26 H -0.114626 0.795072 -0.019601 0.032 Uiso 1 1 calc R U . . .
C39 C -0.0284(8) 0.6840(8) 0.0603(6) 0.0237(19) Uani 1 1 d . . . . .
H27 H -0.015307 0.633174 0.018201 0.028 Uiso 1 1 calc R U . . .
C40 C 0.0178(7) 0.6513(7) 0.1466(5) 0.0168(15) Uani 1 1 d . . . . .
C41 C -0.0899(7) 0.9201(7) 0.2434(6) 0.0214(17) Uani 1 1 d . . . . .
H28 H -0.066291 0.887649 0.304127 0.026 Uiso 1 1 calc R U . . .
C42 C -0.0282(6) 0.9813(6) 0.2121(4) 0.0299(15) Uani 1 1 d . . . . .
H29A H -0.054132 1.019710 0.155350 0.045 Uiso 1 1 calc R U . . .
H29B H 0.044912 0.933692 0.203020 0.045 Uiso 1 1 calc R U . . .
H29C H -0.035784 1.029670 0.257731 0.045 Uiso 1 1 calc R U . . .
C43 C -0.2063(8) 0.9924(8) 0.2546(8) 0.034(2) Uani 1 1 d . . . . .
H30A H -0.229780 1.033411 0.198418 0.050 Uiso 1 1 calc R U . . .
H30B H -0.217982 1.038475 0.303322 0.050 Uiso 1 1 calc R U . . .
H30C H -0.244984 0.951065 0.268978 0.050 Uiso 1 1 calc R U . . .
C44 C 0.0826(7) 0.5419(7) 0.1719(6) 0.0226(18) Uani 1 1 d . . . . .
H31 H 0.115379 0.540422 0.228847 0.027 Uiso 1 1 calc R U . . .
C45 C 0.0227(8) 0.4798(7) 0.1904(7) 0.045(3) Uani 1 1 d . . . . .
H32A H -0.019199 0.488109 0.139101 0.067 Uiso 1 1 calc R U . . .
H32B H -0.022557 0.503479 0.244433 0.067 Uiso 1 1 calc R U . . .
H32C H 0.070451 0.406848 0.199744 0.067 Uiso 1 1 calc R U . . .
C46 C 0.1715(8) 0.4888(9) 0.1007(8) 0.037(3) Uani 1 1 d . . . . .
H33A H 0.142708 0.479362 0.046658 0.056 Uiso 1 1 calc R U . . .
H33B H 0.219864 0.421379 0.125423 0.056 Uiso 1 1 calc R U . . .
H33C H 0.207887 0.532017 0.085154 0.056 Uiso 1 1 calc R U . . .
C47 C 0.2979(6) 0.5454(6) 0.4515(5) 0.0153(15) Uani 1 1 d . . . . .
C48 C 0.3366(6) 0.5865(7) 0.5142(5) 0.0187(17) Uani 1 1 d . . . . .
C49 C 0.4363(6) 0.5209(7) 0.5436(5) 0.0222(18) Uani 1 1 d . . . . .
H34 H 0.466331 0.544321 0.585811 0.027 Uiso 1 1 calc R U . . .
C50 C 0.4891(7) 0.4256(7) 0.5128(6) 0.0232(18) Uani 1 1 d . . . . .
H35 H 0.554445 0.382341 0.536017 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4525(7) 0.3890(7) 0.4497(6) 0.0243(18) Uani 1 1 d . . . . .
H36 H 0.492381 0.321547 0.429129 0.029 Uiso 1 1 calc R U . . .
C52 C 0.3527(6) 0.4528(6) 0.4137(6) 0.0190(16) Uani 1 1 d . . . . .
C53 C 0.2818(6) 0.6922(7) 0.5450(5) 0.0225(17) Uani 1 1 d . . . . .
H37 H 0.209392 0.719764 0.525502 0.027 Uiso 1 1 calc R U . . .
C54 C 0.3270(6) 0.7636(6) 0.5014(6) 0.0289(15) Uani 1 1 d . . . . .
H38A H 0.315431 0.773045 0.436897 0.043 Uiso 1 1 calc R U . . .
H38B H 0.401313 0.733162 0.510376 0.043 Uiso 1 1 calc R U . . .
H38C H 0.293308 0.830630 0.528933 0.043 Uiso 1 1 calc R U . . .
C55 C 0.2750(7) 0.6988(8) 0.6481(5) 0.0293(18) Uani 1 1 d . . . . .
H39A H 0.343612 0.682035 0.669078 0.044 Uiso 1 1 calc R U . . .
H39B H 0.249964 0.649766 0.676394 0.044 Uiso 1 1 calc R U . . .
H39C H 0.227208 0.768934 0.664352 0.044 Uiso 1 1 calc R U . . .
C56 C 0.3131(7) 0.4141(7) 0.3411(6) 0.0218(18) Uani 1 1 d . . . . .
H40 H 0.260117 0.475726 0.309034 0.026 Uiso 1 1 calc R U . . .
C57 C 0.3976(8) 0.3549(8) 0.2716(7) 0.035(2) Uani 1 1 d . . . . .
H41A H 0.366445 0.342224 0.220741 0.053 Uiso 1 1 calc R U . . .
H41B H 0.445370 0.288905 0.299102 0.053 Uiso 1 1 calc R U . . .
H41C H 0.435406 0.395555 0.250444 0.053 Uiso 1 1 calc R U . . .
C58 C 0.2594(8) 0.3457(8) 0.3810(8) 0.043(2) Uani 1 1 d . . . . .
H42A H 0.238257 0.318914 0.331909 0.065 Uiso 1 1 calc R U . . .
H42B H 0.198376 0.387183 0.418462 0.065 Uiso 1 1 calc R U . . .
H42C H 0.307635 0.288021 0.417624 0.065 Uiso 1 1 calc R U . . .
C59 C 0.6927(7) -0.0247(7) 0.8548(6) 0.0163(15) Uani 1 1 d . . . . .
C60 C 0.6529(7) 0.0123(7) 0.9401(5) 0.0173(15) Uani 1 1 d . . . . .
H43 H 0.658311 -0.037918 0.987004 0.021 Uiso 1 1 calc R U . . .
C61 C 0.6069(6) 0.1139(7) 0.9632(5) 0.0179(16) Uani 1 1 d . . . . .
C62 C 0.7123(7) -0.1354(7) 0.8426(6) 0.0215(18) Uani 1 1 d . . . . .
H44A H 0.664818 -0.136406 0.799526 0.032 Uiso 1 1 calc R U . . .
H44B H 0.700919 -0.166796 0.900537 0.032 Uiso 1 1 calc R U . . .
H44C H 0.783663 -0.174527 0.819939 0.032 Uiso 1 1 calc R U . . .
C63 C 0.5443(7) 0.1329(7) 1.0543(6) 0.026(2) Uani 1 1 d . . . . .
H45A H 0.470562 0.160148 1.043783 0.039 Uiso 1 1 calc R U . . .
H45B H 0.556596 0.182823 1.086614 0.039 Uiso 1 1 calc R U . . .
H45C H 0.566090 0.067773 1.090376 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7364(5) -0.0111(6) 0.7002(5) 0.0120(14) Uani 1 1 d . . . . .
C65 C 0.6575(6) 0.0100(6) 0.6369(5) 0.0151(15) Uani 1 1 d . . . . .
C66 C 0.6810(8) -0.0293(8) 0.5568(6) 0.0222(17) Uani 1 1 d . . . . .
H46 H 0.627255 -0.015018 0.517301 0.027 Uiso 1 1 calc R U . . .
C67 C 0.7862(8) -0.0934(8) 0.5278(6) 0.0229(18) Uani 1 1 d . . . . .
H47 H 0.802591 -0.121118 0.469928 0.027 Uiso 1 1 calc R U . . .
C68 C 0.8626(8) -0.1132(8) 0.5873(6) 0.0210(17) Uani 1 1 d . . . . .
H48 H 0.932384 -0.155422 0.569419 0.025 Uiso 1 1 calc R U . . .
C69 C 0.8404(6) -0.0731(6) 0.6724(6) 0.0121(14) Uani 1 1 d . . . . .
C70 C 0.5415(6) 0.0763(7) 0.6670(6) 0.0201(17) Uani 1 1 d . . . . .
H49 H 0.539947 0.109155 0.723955 0.024 Uiso 1 1 calc R U . . .
C71 C 0.4908(8) 0.1605(9) 0.5969(7) 0.031(2) Uani 1 1 d . . . . .
H50A H 0.532464 0.198780 0.582849 0.047 Uiso 1 1 calc R U . . .
H50B H 0.421737 0.207453 0.619811 0.047 Uiso 1 1 calc R U . . .
H50C H 0.484934 0.130116 0.542424 0.047 Uiso 1 1 calc R U . . .
C72 C 0.4817(7) 0.0091(6) 0.6857(6) 0.0241(17) Uani 1 1 d . . . . .
H51A H 0.482768 -0.024339 0.630797 0.036 Uiso 1 1 calc R U . . .
H51B H 0.410072 0.052897 0.705010 0.036 Uiso 1 1 calc R U . . .
H51C H 0.514461 -0.043632 0.733248 0.036 Uiso 1 1 calc R U . . .
C73 C 0.9279(6) -0.0979(7) 0.7342(6) 0.0172(15) Uani 1 1 d . . . . .
H52 H 0.898654 -0.062864 0.791879 0.021 Uiso 1 1 calc R U . . .
C74 C 1.0032(7) -0.0566(8) 0.6890(7) 0.069(3) Uani 1 1 d . . . . .
H53A H 1.045161 -0.101959 0.641304 0.104 Uiso 1 1 calc R U . . .
H53B H 1.048482 -0.054735 0.733788 0.104 Uiso 1 1 calc R U . . .
H53C H 0.964037 0.013179 0.662952 0.104 Uiso 1 1 calc R U . . .
C75 C 0.9866(10) -0.2138(8) 0.7549(8) 0.039(3) Uani 1 1 d . . . . .
H54A H 1.007029 -0.249779 0.698596 0.059 Uiso 1 1 calc R U . . .
H54B H 0.942101 -0.238433 0.792402 0.059 Uiso 1 1 calc R U . . .
H54C H 1.048429 -0.227622 0.787080 0.059 Uiso 1 1 calc R U . . .
C76 C 0.5467(6) 0.2941(6) 0.9406(5) 0.0128(14) Uani 1 1 d . . . . .
C77 C 0.4463(6) 0.3537(7) 0.9041(6) 0.0197(16) Uani 1 1 d . . . . .
C78 C 0.3860(6) 0.4480(7) 0.9337(6) 0.0223(17) Uani 1 1 d . . . . .
H55 H 0.319864 0.485572 0.909709 0.027 Uiso 1 1 calc R U . . .
C79 C 0.4155(7) 0.4928(8) 0.9969(6) 0.029(2) Uani 1 1 d . . . . .
H56 H 0.371111 0.559473 1.016930 0.035 Uiso 1 1 calc R U . . .
C80 C 0.5147(7) 0.4357(7) 1.0311(6) 0.0241(17) Uani 1 1 d . . . . .
H57 H 0.535962 0.464957 1.075598 0.029 Uiso 1 1 calc R U . . .
C81 C 0.5815(6) 0.3396(7) 1.0025(6) 0.0173(16) Uani 1 1 d . . . . .
C82 C 0.4081(7) 0.3082(8) 0.8334(6) 0.0228(18) Uani 1 1 d . . . . .
H58 H 0.468644 0.247711 0.808259 0.027 Uiso 1 1 calc R U . . .
C83 C 0.3581(7) 0.3868(7) 0.7554(6) 0.0245(18) Uani 1 1 d . . . . .
H59A H 0.402176 0.421154 0.735001 0.037 Uiso 1 1 calc R U . . .
H59B H 0.290116 0.438314 0.776035 0.037 Uiso 1 1 calc R U . . .
H59C H 0.350196 0.350883 0.705562 0.037 Uiso 1 1 calc R U . . .
C84 C 0.3313(9) 0.2699(9) 0.8799(7) 0.049(3) Uani 1 1 d . . . . .
H60A H 0.272693 0.327877 0.907010 0.073 Uiso 1 1 calc R U . . .
H60B H 0.365727 0.216994 0.926754 0.073 Uiso 1 1 calc R U . . .
H60C H 0.306553 0.240529 0.835442 0.073 Uiso 1 1 calc R U . . .
C85 C 0.6902(6) 0.2821(6) 1.0394(5) 0.0190(16) Uani 1 1 d . . . . .
H61 H 0.726079 0.213107 1.012526 0.023 Uiso 1 1 calc R U . . .
C86 C 0.7502(6) 0.3468(6) 1.0092(6) 0.043(2) Uani 1 1 d . . . . .
H62A H 0.751514 0.356465 0.943574 0.064 Uiso 1 1 calc R U . . .
H62B H 0.821046 0.310662 1.029002 0.064 Uiso 1 1 calc R U . . .
H62C H 0.715982 0.414168 1.036054 0.064 Uiso 1 1 calc R U . . .
C87 C 0.6845(8) 0.2669(8) 1.1413(6) 0.043(3) Uani 1 1 d . . . . .
H63A H 0.649941 0.222253 1.158379 0.064 Uiso 1 1 calc R U . . .
H63B H 0.645450 0.333960 1.167933 0.064 Uiso 1 1 calc R U . . .
H63C H 0.754531 0.234726 1.163328 0.064 Uiso 1 1 calc R U . . .
C88 C 0.8296(6) 0.5337(6) 0.6424(6) 0.0146(15) Uani 1 1 d . . . . .
C89 C 0.8671(6) 0.4978(6) 0.5569(5) 0.0149(14) Uani 1 1 d . . . . .
H64 H 0.861014 0.548884 0.510494 0.018 Uiso 1 1 calc R U . . .
C90 C 0.9111(6) 0.3989(7) 0.5321(5) 0.0169(15) Uani 1 1 d . . . . .
C91 C 0.8120(6) 0.6442(6) 0.6569(6) 0.0168(16) Uani 1 1 d . . . . .
H65A H 0.829048 0.674607 0.600715 0.025 Uiso 1 1 calc R U . . .
H65B H 0.856125 0.643500 0.703848 0.025 Uiso 1 1 calc R U . . .
H65C H 0.739388 0.685268 0.675357 0.025 Uiso 1 1 calc R U . . .
C92 C 0.9711(7) 0.3792(7) 0.4391(6) 0.0220(17) Uani 1 1 d . . . . .
H66A H 0.939360 0.351126 0.399670 0.033 Uiso 1 1 calc R U . . .
H66B H 1.043168 0.329782 0.446993 0.033 Uiso 1 1 calc R U . . .
H66C H 0.968749 0.444295 0.411896 0.033 Uiso 1 1 calc R U . . .
C93 C 0.9685(5) 0.2175(6) 0.5521(5) 0.0118(13) Uani 1 1 d . . . . .
C94 C 0.9303(6) 0.1755(6) 0.4906(5) 0.0129(14) Uani 1 1 d . . . . .
C95 C 0.9916(6) 0.0802(6) 0.4585(6) 0.0196(16) Uani 1 1 d . . . . .
H67 H 0.964905 0.053616 0.415976 0.024 Uiso 1 1 calc R U . . .
C96 C 1.0937(7) 0.0196(7) 0.4867(6) 0.0237(18) Uani 1 1 d . . . . .
H68 H 1.136526 -0.045424 0.462719 0.028 Uiso 1 1 calc R U . . .
C97 C 1.1280(6) 0.0615(7) 0.5521(6) 0.0224(17) Uani 1 1 d . . . . .
H69 H 1.194846 0.021802 0.574086 0.027 Uiso 1 1 calc R U . . .
C98 C 1.0702(5) 0.1552(6) 0.5849(5) 0.0134(14) Uani 1 1 d . . . . .
C99 C 0.8196(6) 0.2355(6) 0.4572(5) 0.0179(15) Uani 1 1 d . . . . .
H70 H 0.787456 0.305581 0.482383 0.021 Uiso 1 1 calc R U . . .
C100 C 0.7571(6) 0.1755(7) 0.4934(6) 0.038(2) Uani 1 1 d . . . . .
H71A H 0.684555 0.215381 0.479026 0.057 Uiso 1 1 calc R U . . .
H71B H 0.761992 0.164032 0.558712 0.057 Uiso 1 1 calc R U . . .
H71C H 0.784945 0.108824 0.465340 0.057 Uiso 1 1 calc R U . . .
C101 C 0.8192(9) 0.2471(8) 0.3555(6) 0.040(2) Uani 1 1 d . . . . .
H72A H 0.853505 0.178758 0.330354 0.060 Uiso 1 1 calc R U . . .
H72B H 0.856168 0.288305 0.333416 0.060 Uiso 1 1 calc R U . . .
H72C H 0.747829 0.281699 0.336863 0.060 Uiso 1 1 calc R U . . .
C102 C 1.1100(7) 0.1974(7) 0.6564(6) 0.0184(16) Uani 1 1 d . . . . .
H73 H 1.048694 0.254207 0.685059 0.022 Uiso 1 1 calc R U . . .
C103 C 1.1786(9) 0.2434(9) 0.6137(7) 0.043(2) Uani 1 1 d . . . . .
H74A H 1.241333 0.188997 0.587561 0.064 Uiso 1 1 calc R U . . .
H74B H 1.197266 0.276824 0.659312 0.064 Uiso 1 1 calc R U . . .
H74C H 1.142237 0.294700 0.566387 0.064 Uiso 1 1 calc R U . . .
C104 C 1.1633(7) 0.1162(6) 0.7307(6) 0.0249(18) Uani 1 1 d . . . . .
H75A H 1.224782 0.059873 0.705040 0.037 Uiso 1 1 calc R U . . .
H75B H 1.115554 0.088842 0.758142 0.037 Uiso 1 1 calc R U . . .
H75C H 1.183552 0.147809 0.776637 0.037 Uiso 1 1 calc R U . . .
C105 C 0.7883(5) 0.5185(6) 0.7974(5) 0.0101(13) Uani 1 1 d . . . . .
C106 C 0.6826(6) 0.5824(6) 0.8249(6) 0.0132(14) Uani 1 1 d . . . . .
C107 C 0.6618(8) 0.6212(8) 0.9101(7) 0.0247(19) Uani 1 1 d . . . . .
H76 H 0.591912 0.661917 0.928843 0.030 Uiso 1 1 calc R U . . .
C108 C 0.7362(8) 0.6040(8) 0.9677(6) 0.0237(18) Uani 1 1 d . . . . .
H77 H 0.719395 0.633415 1.024841 0.028 Uiso 1 1 calc R U . . .
C109 C 0.8435(7) 0.5383(7) 0.9392(6) 0.0205(16) Uani 1 1 d . . . . .
H78 H 0.897386 0.523609 0.978649 0.025 Uiso 1 1 calc R U . . .
C110 C 0.8655(7) 0.4994(7) 0.8582(6) 0.0177(15) Uani 1 1 d . . . . .
C111 C 0.5956(6) 0.6057(7) 0.7620(6) 0.0193(16) Uani 1 1 d . . . . .
H79 H 0.626918 0.574792 0.703102 0.023 Uiso 1 1 calc R U . . .
C112 C 0.5324(9) 0.7201(8) 0.7454(7) 0.032(2) Uani 1 1 d . . . . .
H80A H 0.575855 0.750157 0.713587 0.048 Uiso 1 1 calc R U . . .
H80B H 0.506019 0.752517 0.802971 0.048 Uiso 1 1 calc R U . . .
H80C H 0.474368 0.732025 0.708725 0.048 Uiso 1 1 calc R U . . .
C113 C 0.5282(6) 0.5546(7) 0.8025(7) 0.063(3) Uani 1 1 d . . . . .
H81A H 0.477972 0.560685 0.759184 0.094 Uiso 1 1 calc R U . . .
H81B H 0.491579 0.588696 0.857388 0.094 Uiso 1 1 calc R U . . .
H81C H 0.571615 0.481559 0.817206 0.094 Uiso 1 1 calc R U . . .
C114 C 0.9814(6) 0.4297(7) 0.8303(6) 0.0218(18) Uani 1 1 d . . . . .
H82 H 0.983782 0.399695 0.771561 0.026 Uiso 1 1 calc R U . . .
C115 C 1.0444(7) 0.4966(7) 0.8176(6) 0.0273(18) Uani 1 1 d . . . . .
H83A H 1.111403 0.456940 0.786914 0.041 Uiso 1 1 calc R U . . .
H83B H 1.055130 0.514699 0.876580 0.041 Uiso 1 1 calc R U . . .
H83C H 1.005624 0.559840 0.781476 0.041 Uiso 1 1 calc R U . . .
C116 C 1.0278(9) 0.3432(9) 0.8987(7) 0.035(2) Uani 1 1 d . . . . .
H84A H 0.987920 0.302403 0.904886 0.053 Uiso 1 1 calc R U . . .
H84B H 1.026573 0.371257 0.956620 0.053 Uiso 1 1 calc R U . . .
H84C H 1.099319 0.299123 0.879346 0.053 Uiso 1 1 calc R U . . .
N1 N 0.4824(5) 0.8093(5) 0.2161(4) 0.0127(13) Uani 1 1 d . . . . .
N2 N 0.3217(6) 0.9095(6) 0.0899(5) 0.0137(14) Uani 1 1 d . . . . .
N3 N 0.0346(6) 0.7050(6) 0.2943(4) 0.0126(13) Uani 1 1 d . . . . .
N4 N 0.1907(5) 0.6093(6) 0.4225(4) 0.0101(12) Uani 1 1 d . . . . .
N5 N 0.7095(5) 0.0300(5) 0.7849(4) 0.0092(12) Uani 1 1 d . . . . .
N6 N 0.6055(6) 0.1951(6) 0.9135(5) 0.0143(14) Uani 1 1 d . . . . .
N7 N 0.8133(5) 0.4796(5) 0.7109(4) 0.0099(12) Uani 1 1 d . . . . .
N8 N 0.9111(5) 0.3172(5) 0.5808(4) 0.0114(12) Uani 1 1 d . . . . .
Ga1 Ga 0.33653(5) 0.83426(5) 0.20862(4) 0.01100(12) Uani 1 1 d D . . . .
H1G H 0.259(3) 0.921(3) 0.269(3) 0.013 Uiso 1 1 d D U . . .
Ga2 Ga 0.15938(5) 0.71784(5) 0.32508(4) 0.01143(13) Uani 1 1 d D . . . .
H2G H 0.112(3) 0.819(3) 0.376(3) 0.014 Uiso 1 1 d D U . . .
Sb1 Sb 0.30943(3) 0.66690(3) 0.20305(2) 0.01773(9) Uani 1 1 d D . . . .
H1SA H 0.398(3) 0.610(3) 0.287(3) 0.021 Uiso 0.5 1 d D U P . .
H1SB H 0.218(3) 0.730(3) 0.121(2) 0.021 Uiso 0.5 1 d D U P . .
Ga3A Ga 0.68281(8) 0.17860(8) 0.79108(6) 0.00684(17) Uani 0.6464(8) 1 d D . P A
1
H3GA H 0.605(4) 0.232(4) 0.717(3) 0.008 Uiso 0.6464(8) 1 d D U P A 1
Ga4A Ga 0.79886(8) 0.35582(8) 0.67545(6) 0.00723(18) Uani 0.6464(8) 1 d D . P A
1
H4GA H 0.699(4) 0.393(5) 0.623(4) 0.009 Uiso 0.6464(8) 1 d D U P A 1
Sb2A Sb 0.85188(4) 0.20428(4) 0.79828(3) 0.01148(12) Uani 0.6464(8) 1 d D . P A
1
H2SA H 0.789(4) 0.294(3) 0.880(2) 0.014 Uiso 0.3232(4) 1 d D U P A 1
H2SB H 0.907(3) 0.118(3) 0.712(3) 0.014 Uiso 0.3232(4) 1 d D U P A 1
Ga3B Ga 0.83891(11) 0.32907(10) 0.70775(9) 0.0067(2) Uani 0.3536(8) 1 d D . P A
2
H3GB H 0.905(7) 0.286(7) 0.793(4) 0.008 Uiso 0.3536(8) 1 d D U P A 2
Ga4B Ga 0.72301(11) 0.15127(10) 0.82437(9) 0.0072(2) Uani 0.3536(8) 1 d D . P A
2
H4GB H 0.812(6) 0.125(7) 0.889(5) 0.009 Uiso 0.3536(8) 1 d D U P A 2
Sb2B Sb 0.67106(6) 0.30130(6) 0.70091(5) 0.01164(18) Uani 0.3536(8) 1 d D . P A
2
H2SC H 0.613(3) 0.389(3) 0.784(3) 0.014 Uiso 0.1768(4) 1 d D U P A 2
H2SD H 0.737(4) 0.209(3) 0.620(3) 0.014 Uiso 0.1768(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.344(10) . ?
C1 C2 1.401(11) . ?
C1 C4 1.500(11) . ?
C2 C3 1.422(11) . ?
C2 H1 0.9500 . ?
C3 N2 1.332(9) . ?
C3 C5 1.484(11) . ?
C4 H2A 0.9800 . ?
C4 H2B 0.9800 . ?
C4 H2C 0.9800 . ?
C5 H3A 0.9800 . ?
C5 H3B 0.9800 . ?
C5 H3C 0.9800 . ?
C6 C11 1.375(11) . ?
C6 C7 1.412(12) . ?
C6 N1 1.490(9) . ?
C7 C8 1.394(12) . ?
C7 C12 1.508(13) . ?
C8 C9 1.384(15) . ?
C8 H4 0.9500 . ?
C9 C10 1.314(15) . ?
C9 H5 0.9500 . ?
C10 C11 1.466(11) . ?
C10 H6 0.9500 . ?
C11 C15 1.461(13) . ?
C12 C13 1.537(12) . ?
C12 C14 1.545(13) . ?
C12 H7 1.0000 . ?
C13 H8A 0.9800 . ?
C13 H8B 0.9800 . ?
C13 H8C 0.9800 . ?
C14 H9A 0.9800 . ?
C14 H9B 0.9800 . ?
C14 H9C 0.9800 . ?
C15 C17 1.505(13) . ?
C15 C16 1.559(12) . ?
C15 H10 1.0000 . ?
C16 H11A 0.9800 . ?
C16 H11B 0.9800 . ?
C16 H11C 0.9800 . ?
C17 H12A 0.9800 . ?
C17 H12B 0.9800 . ?
C17 H12C 0.9800 . ?
C18 C23 1.384(12) . ?
C18 C19 1.407(12) . ?
C18 N2 1.497(10) . ?
C19 C20 1.420(12) . ?
C19 C24 1.509(12) . ?
C20 C21 1.345(14) . ?
C20 H13 0.9500 . ?
C21 C22 1.386(13) . ?
C21 H14 0.9500 . ?
C22 C23 1.433(11) . ?
C22 H15 0.9500 . ?
C23 C27 1.495(12) . ?
C24 C26 1.529(11) . ?
C24 C25 1.531(12) . ?
C24 H16 1.0000 . ?
C25 H17A 0.9800 . ?
C25 H17B 0.9800 . ?
C25 H17C 0.9800 . ?
C26 H18A 0.9800 . ?
C26 H18B 0.9800 . ?
C26 H18C 0.9800 . ?
C27 C28 1.514(14) . ?
C27 C29 1.527(12) . ?
C27 H19 1.0000 . ?
C28 H20A 0.9800 . ?
C28 H20B 0.9800 . ?
C28 H20C 0.9800 . ?
C29 H21A 0.9800 . ?
C29 H21B 0.9800 . ?
C29 H21C 0.9800 . ?
C30 N3 1.340(10) . ?
C30 C31 1.422(10) . ?
C30 C33 1.499(11) . ?
C31 C32 1.452(10) . ?
C31 H22 0.9500 . ?
C32 N4 1.318(9) . ?
C32 C34 1.482(10) . ?
C33 H23A 0.9800 . ?
C33 H23B 0.9800 . ?
C33 H23C 0.9800 . ?
C34 H24A 0.9800 . ?
C34 H24B 0.9800 . ?
C34 H24C 0.9800 . ?
C35 C36 1.369(12) . ?
C35 C40 1.397(11) . ?
C35 N3 1.481(10) . ?
C36 C37 1.413(12) . ?
C36 C41 1.510(13) . ?
C37 C38 1.401(14) . ?
C37 H25 0.9500 . ?
C38 C39 1.284(15) . ?
C38 H26 0.9500 . ?
C39 C40 1.446(11) . ?
C39 H27 0.9500 . ?
C40 C44 1.477(13) . ?
C41 C42 1.530(11) . ?
C41 C43 1.545(13) . ?
C41 H28 1.0000 . ?
C42 H29A 0.9800 . ?
C42 H29B 0.9800 . ?
C42 H29C 0.9800 . ?
C43 H30A 0.9800 . ?
C43 H30B 0.9800 . ?
C43 H30C 0.9800 . ?
C44 C45 1.489(13) . ?
C44 C46 1.554(13) . ?
C44 H31 1.0000 . ?
C45 H32A 0.9800 . ?
C45 H32B 0.9800 . ?
C45 H32C 0.9800 . ?
C46 H33A 0.9800 . ?
C46 H33B 0.9800 . ?
C46 H33C 0.9800 . ?
C47 C52 1.362(12) . ?
C47 C48 1.412(12) . ?
C47 N4 1.492(10) . ?
C48 C49 1.414(11) . ?
C48 C53 1.471(12) . ?
C49 C50 1.346(13) . ?
C49 H34 0.9500 . ?
C50 C51 1.358(13) . ?
C50 H35 0.9500 . ?
C51 C52 1.447(12) . ?
C51 H36 0.9500 . ?
C52 C56 1.511(12) . ?
C53 C54 1.522(12) . ?
C53 C55 1.544(11) . ?
C53 H37 1.0000 . ?
C54 H38A 0.9800 . ?
C54 H38B 0.9800 . ?
C54 H38C 0.9800 . ?
C55 H39A 0.9800 . ?
C55 H39B 0.9800 . ?
C55 H39C 0.9800 . ?
C56 C57 1.524(13) . ?
C56 C58 1.557(13) . ?
C56 H40 1.0000 . ?
C57 H41A 0.9800 . ?
C57 H41B 0.9800 . ?
C57 H41C 0.9800 . ?
C58 H42A 0.9800 . ?
C58 H42B 0.9800 . ?
C58 H42C 0.9800 . ?
C59 N5 1.330(11) . ?
C59 C60 1.401(12) . ?
C59 C62 1.518(13) . ?
C60 C61 1.379(12) . ?
C60 H43 0.9500 . ?
C61 N6 1.330(11) . ?
C61 C63 1.546(11) . ?
C62 H44A 0.9800 . ?
C62 H44B 0.9800 . ?
C62 H44C 0.9800 . ?
C63 H45A 0.9800 . ?
C63 H45B 0.9800 . ?
C63 H45C 0.9800 . ?
C64 N5 1.395(10) . ?
C64 C69 1.417(11) . ?
C64 C65 1.449(10) . ?
C65 C66 1.321(12) . ?
C65 C70 1.570(11) . ?
C66 C67 1.441(14) . ?
C66 H46 0.9500 . ?
C67 C68 1.387(14) . ?
C67 H47 0.9500 . ?
C68 C69 1.395(12) . ?
C68 H48 0.9500 . ?
C69 C73 1.519(11) . ?
C70 C71 1.501(13) . ?
C70 C72 1.550(12) . ?
C70 H49 1.0000 . ?
C71 H50A 0.9800 . ?
C71 H50B 0.9800 . ?
C71 H50C 0.9800 . ?
C72 H51A 0.9800 . ?
C72 H51B 0.9800 . ?
C72 H51C 0.9800 . ?
C73 C75 1.527(14) . ?
C73 C74 1.540(12) . ?
C73 H52 1.0000 . ?
C74 H53A 0.9800 . ?
C74 H53B 0.9800 . ?
C74 H53C 0.9800 . ?
C75 H54A 0.9800 . ?
C75 H54B 0.9800 . ?
C75 H54C 0.9800 . ?
C76 N6 1.379(11) . ?
C76 C81 1.412(11) . ?
C76 C77 1.448(10) . ?
C77 C78 1.343(13) . ?
C77 C82 1.536(12) . ?
C78 C79 1.374(13) . ?
C78 H55 0.9500 . ?
C79 C80 1.415(13) . ?
C79 H56 0.9500 . ?
C80 C81 1.377(12) . ?
C80 H57 0.9500 . ?
C81 C85 1.541(11) . ?
C82 C84 1.535(14) . ?
C82 C83 1.541(12) . ?
C82 H58 1.0000 . ?
C83 H59A 0.9800 . ?
C83 H59B 0.9800 . ?
C83 H59C 0.9800 . ?
C84 H60A 0.9800 . ?
C84 H60B 0.9800 . ?
C84 H60C 0.9800 . ?
C85 C87 1.522(12) . ?
C85 C86 1.546(11) . ?
C85 H61 1.0000 . ?
C86 H62A 0.9800 . ?
C86 H62B 0.9800 . ?
C86 H62C 0.9800 . ?
C87 H63A 0.9800 . ?
C87 H63B 0.9800 . ?
C87 H63C 0.9800 . ?
C88 N7 1.306(11) . ?
C88 C89 1.394(11) . ?
C88 C91 1.530(11) . ?
C89 C90 1.354(12) . ?
C89 H64 0.9500 . ?
C90 N8 1.335(10) . ?
C90 C92 1.555(11) . ?
C91 H65A 0.9800 . ?
C91 H65B 0.9800 . ?
C91 H65C 0.9800 . ?
C92 H66A 0.9800 . ?
C92 H66B 0.9800 . ?
C92 H66C 0.9800 . ?
C93 N8 1.393(11) . ?
C93 C94 1.404(11) . ?
C93 C98 1.445(10) . ?
C94 C95 1.370(11) . ?
C94 C99 1.548(11) . ?
C95 C96 1.423(12) . ?
C95 H67 0.9500 . ?
C96 C97 1.410(13) . ?
C96 H68 0.9500 . ?
C97 C98 1.349(12) . ?
C97 H69 0.9500 . ?
C98 C102 1.530(11) . ?
C99 C101 1.517(12) . ?
C99 C100 1.543(11) . ?
C99 H70 1.0000 . ?
C100 H71A 0.9800 . ?
C100 H71B 0.9800 . ?
C100 H71C 0.9800 . ?
C101 H72A 0.9800 . ?
C101 H72B 0.9800 . ?
C101 H72C 0.9800 . ?
C102 C103 1.492(14) . ?
C102 C104 1.530(12) . ?
C102 H73 1.0000 . ?
C103 H74A 0.9800 . ?
C103 H74B 0.9800 . ?
C103 H74C 0.9800 . ?
C104 H75A 0.9800 . ?
C104 H75B 0.9800 . ?
C104 H75C 0.9800 . ?
C105 N7 1.406(10) . ?
C105 C110 1.410(10) . ?
C105 C106 1.441(11) . ?
C106 C107 1.389(12) . ?
C106 C111 1.529(12) . ?
C107 C108 1.352(15) . ?
C107 H76 0.9500 . ?
C108 C109 1.467(13) . ?
C108 H77 0.9500 . ?
C109 C110 1.332(12) . ?
C109 H78 0.9500 . ?
C110 C114 1.569(12) . ?
C111 C112 1.508(14) . ?
C111 C113 1.519(11) . ?
C111 H79 1.0000 . ?
C112 H80A 0.9800 . ?
C112 H80B 0.9800 . ?
C112 H80C 0.9800 . ?
C113 H81A 0.9800 . ?
C113 H81B 0.9800 . ?
C113 H81C 0.9800 . ?
C114 C116 1.492(14) . ?
C114 C115 1.580(12) . ?
C114 H82 1.0000 . ?
C115 H83A 0.9800 . ?
C115 H83B 0.9800 . ?
C115 H83C 0.9800 . ?
C116 H84A 0.9800 . ?
C116 H84B 0.9800 . ?
C116 H84C 0.9800 . ?
N1 Ga1 1.982(7) . ?
N2 Ga1 1.981(7) . ?
N3 Ga2 1.977(7) . ?
N4 Ga2 1.975(7) . ?
N5 Ga4B 1.979(6) . ?
N5 Ga3A 2.013(7) . ?
N6 Ga4B 1.970(7) . ?
N6 Ga3A 2.038(7) . ?
N7 Ga4A 1.999(6) . ?
N7 Ga3B 2.041(7) . ?
N8 Ga4A 1.975(7) . ?
N8 Ga3B 2.071(7) . ?
Ga1 Sb1 2.6142(8) . ?
Ga1 H1G 1.56(2) . ?
Ga2 Sb1 2.5961(8) . ?
Ga2 H2G 1.55(2) . ?
Sb1 H1SA 1.75(4) . ?
Sb1 H1SB 1.76(4) . ?
Ga3A Sb2A 2.6281(11) . ?
Ga3A H3GA 1.55(3) . ?
Ga4A Sb2A 2.6194(12) . ?
Ga4A H4GA 1.55(3) . ?
Sb2A H2SA 1.74(4) . ?
Sb2A H2SB 1.75(4) . ?
Ga3B Sb2B 2.6266(15) . ?
Ga3B H3GB 1.56(3) . ?
Ga4B Sb2B 2.6118(16) . ?
Ga4B H4GB 1.56(3) . ?
Sb2B H2SC 1.74(4) . ?
Sb2B H2SD 1.76(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.4(7) . . ?
N1 C1 C4 122.0(7) . . ?
C2 C1 C4 116.5(7) . . ?
C1 C2 C3 129.8(7) . . ?
C1 C2 H1 115.1 . . ?
C3 C2 H1 115.1 . . ?
N2 C3 C2 121.0(7) . . ?
N2 C3 C5 123.0(7) . . ?
C2 C3 C5 116.0(7) . . ?
C1 C4 H2A 109.5 . . ?
C1 C4 H2B 109.5 . . ?
H2A C4 H2B 109.5 . . ?
C1 C4 H2C 109.5 . . ?
H2A C4 H2C 109.5 . . ?
H2B C4 H2C 109.5 . . ?
C3 C5 H3A 109.5 . . ?
C3 C5 H3B 109.5 . . ?
H3A C5 H3B 109.5 . . ?
C3 C5 H3C 109.5 . . ?
H3A C5 H3C 109.5 . . ?
H3B C5 H3C 109.5 . . ?
C11 C6 C7 124.5(7) . . ?
C11 C6 N1 116.9(7) . . ?
C7 C6 N1 118.7(7) . . ?
C8 C7 C6 117.6(8) . . ?
C8 C7 C12 119.0(8) . . ?
C6 C7 C12 123.4(8) . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H4 120.4 . . ?
C7 C8 H4 120.4 . . ?
C10 C9 C8 122.8(8) . . ?
C10 C9 H5 118.6 . . ?
C8 C9 H5 118.6 . . ?
C9 C10 C11 121.8(8) . . ?
C9 C10 H6 119.1 . . ?
C11 C10 H6 119.1 . . ?
C6 C11 C15 125.9(7) . . ?
C6 C11 C10 114.1(8) . . ?
C15 C11 C10 120.0(8) . . ?
C7 C12 C13 110.9(7) . . ?
C7 C12 C14 112.7(8) . . ?
C13 C12 C14 107.8(7) . . ?
C7 C12 H7 108.4 . . ?
C13 C12 H7 108.4 . . ?
C14 C12 H7 108.4 . . ?
C12 C13 H8A 109.5 . . ?
C12 C13 H8B 109.5 . . ?
H8A C13 H8B 109.5 . . ?
C12 C13 H8C 109.5 . . ?
H8A C13 H8C 109.5 . . ?
H8B C13 H8C 109.5 . . ?
C12 C14 H9A 109.5 . . ?
C12 C14 H9B 109.5 . . ?
H9A C14 H9B 109.5 . . ?
C12 C14 H9C 109.5 . . ?
H9A C14 H9C 109.5 . . ?
H9B C14 H9C 109.5 . . ?
C11 C15 C17 112.5(7) . . ?
C11 C15 C16 113.6(8) . . ?
C17 C15 C16 109.8(7) . . ?
C11 C15 H10 106.8 . . ?
C17 C15 H10 106.8 . . ?
C16 C15 H10 106.8 . . ?
C15 C16 H11A 109.5 . . ?
C15 C16 H11B 109.5 . . ?
H11A C16 H11B 109.5 . . ?
C15 C16 H11C 109.5 . . ?
H11A C16 H11C 109.5 . . ?
H11B C16 H11C 109.5 . . ?
C15 C17 H12A 109.5 . . ?
C15 C17 H12B 109.5 . . ?
H12A C17 H12B 109.5 . . ?
C15 C17 H12C 109.5 . . ?
H12A C17 H12C 109.5 . . ?
H12B C17 H12C 109.5 . . ?
C23 C18 C19 123.7(7) . . ?
C23 C18 N2 117.5(7) . . ?
C19 C18 N2 118.8(7) . . ?
C18 C19 C20 117.6(8) . . ?
C18 C19 C24 124.4(7) . . ?
C20 C19 C24 117.9(7) . . ?
C21 C20 C19 119.7(8) . . ?
C21 C20 H13 120.1 . . ?
C19 C20 H13 120.1 . . ?
C20 C21 C22 122.6(8) . . ?
C20 C21 H14 118.7 . . ?
C22 C21 H14 118.7 . . ?
C21 C22 C23 120.2(8) . . ?
C21 C22 H15 119.9 . . ?
C23 C22 H15 119.9 . . ?
C18 C23 C22 116.1(7) . . ?
C18 C23 C27 124.7(7) . . ?
C22 C23 C27 119.1(7) . . ?
C19 C24 C26 113.7(8) . . ?
C19 C24 C25 111.5(7) . . ?
C26 C24 C25 106.7(7) . . ?
C19 C24 H16 108.2 . . ?
C26 C24 H16 108.2 . . ?
C25 C24 H16 108.2 . . ?
C24 C25 H17A 109.5 . . ?
C24 C25 H17B 109.5 . . ?
H17A C25 H17B 109.5 . . ?
C24 C25 H17C 109.5 . . ?
H17A C25 H17C 109.5 . . ?
H17B C25 H17C 109.5 . . ?
C24 C26 H18A 109.5 . . ?
C24 C26 H18B 109.5 . . ?
H18A C26 H18B 109.5 . . ?
C24 C26 H18C 109.5 . . ?
H18A C26 H18C 109.5 . . ?
H18B C26 H18C 109.5 . . ?
C23 C27 C28 112.1(8) . . ?
C23 C27 C29 112.8(8) . . ?
C28 C27 C29 110.3(8) . . ?
C23 C27 H19 107.1 . . ?
C28 C27 H19 107.1 . . ?
C29 C27 H19 107.1 . . ?
C27 C28 H20A 109.5 . . ?
C27 C28 H20B 109.5 . . ?
H20A C28 H20B 109.5 . . ?
C27 C28 H20C 109.5 . . ?
H20A C28 H20C 109.5 . . ?
H20B C28 H20C 109.5 . . ?
C27 C29 H21A 109.5 . . ?
C27 C29 H21B 109.5 . . ?
H21A C29 H21B 109.5 . . ?
C27 C29 H21C 109.5 . . ?
H21A C29 H21C 109.5 . . ?
H21B C29 H21C 109.5 . . ?
N3 C30 C31 121.8(7) . . ?
N3 C30 C33 121.5(7) . . ?
C31 C30 C33 116.7(6) . . ?
C30 C31 C32 127.5(7) . . ?
C30 C31 H22 116.2 . . ?
C32 C31 H22 116.2 . . ?
N4 C32 C31 120.8(7) . . ?
N4 C32 C34 123.2(7) . . ?
C31 C32 C34 116.1(6) . . ?
C30 C33 H23A 109.5 . . ?
C30 C33 H23B 109.5 . . ?
H23A C33 H23B 109.5 . . ?
C30 C33 H23C 109.5 . . ?
H23A C33 H23C 109.5 . . ?
H23B C33 H23C 109.5 . . ?
C32 C34 H24A 109.5 . . ?
C32 C34 H24B 109.5 . . ?
H24A C34 H24B 109.5 . . ?
C32 C34 H24C 109.5 . . ?
H24A C34 H24C 109.5 . . ?
H24B C34 H24C 109.5 . . ?
C36 C35 C40 124.9(8) . . ?
C36 C35 N3 117.7(7) . . ?
C40 C35 N3 117.4(7) . . ?
C35 C36 C37 117.3(8) . . ?
C35 C36 C41 123.8(8) . . ?
C37 C36 C41 118.8(8) . . ?
C38 C37 C36 118.8(9) . . ?
C38 C37 H25 120.6 . . ?
C36 C37 H25 120.6 . . ?
C39 C38 C37 122.1(8) . . ?
C39 C38 H26 118.9 . . ?
C37 C38 H26 118.9 . . ?
C38 C39 C40 123.1(8) . . ?
C38 C39 H27 118.5 . . ?
C40 C39 H27 118.5 . . ?
C35 C40 C39 113.7(8) . . ?
C35 C40 C44 123.8(7) . . ?
C39 C40 C44 122.4(7) . . ?
C36 C41 C42 111.4(7) . . ?
C36 C41 C43 112.5(8) . . ?
C42 C41 C43 110.9(8) . . ?
C36 C41 H28 107.3 . . ?
C42 C41 H28 107.3 . . ?
C43 C41 H28 107.3 . . ?
C41 C42 H29A 109.5 . . ?
C41 C42 H29B 109.5 . . ?
H29A C42 H29B 109.5 . . ?
C41 C42 H29C 109.5 . . ?
H29A C42 H29C 109.5 . . ?
H29B C42 H29C 109.5 . . ?
C41 C43 H30A 109.5 . . ?
C41 C43 H30B 109.5 . . ?
H30A C43 H30B 109.5 . . ?
C41 C43 H30C 109.5 . . ?
H30A C43 H30C 109.5 . . ?
H30B C43 H30C 109.5 . . ?
C40 C44 C45 113.4(7) . . ?
C40 C44 C46 112.5(8) . . ?
C45 C44 C46 109.3(8) . . ?
C40 C44 H31 107.1 . . ?
C45 C44 H31 107.1 . . ?
C46 C44 H31 107.1 . . ?
C44 C45 H32A 109.5 . . ?
C44 C45 H32B 109.5 . . ?
H32A C45 H32B 109.5 . . ?
C44 C45 H32C 109.5 . . ?
H32A C45 H32C 109.5 . . ?
H32B C45 H32C 109.5 . . ?
C44 C46 H33A 109.5 . . ?
C44 C46 H33B 109.5 . . ?
H33A C46 H33B 109.5 . . ?
C44 C46 H33C 109.5 . . ?
H33A C46 H33C 109.5 . . ?
H33B C46 H33C 109.5 . . ?
C52 C47 C48 124.6(7) . . ?
C52 C47 N4 117.7(7) . . ?
C48 C47 N4 117.7(7) . . ?
C47 C48 C49 115.8(8) . . ?
C47 C48 C53 123.8(7) . . ?
C49 C48 C53 120.4(8) . . ?
C50 C49 C48 120.9(8) . . ?
C50 C49 H34 119.6 . . ?
C48 C49 H34 119.6 . . ?
C49 C50 C51 122.5(8) . . ?
C49 C50 H35 118.7 . . ?
C51 C50 H35 118.7 . . ?
C50 C51 C52 120.0(8) . . ?
C50 C51 H36 120.0 . . ?
C52 C51 H36 120.0 . . ?
C47 C52 C51 115.9(8) . . ?
C47 C52 C56 123.7(7) . . ?
C51 C52 C56 120.3(8) . . ?
C48 C53 C54 112.5(7) . . ?
C48 C53 C55 114.0(7) . . ?
C54 C53 C55 109.4(7) . . ?
C48 C53 H37 106.8 . . ?
C54 C53 H37 106.8 . . ?
C55 C53 H37 106.8 . . ?
C53 C54 H38A 109.5 . . ?
C53 C54 H38B 109.5 . . ?
H38A C54 H38B 109.5 . . ?
C53 C54 H38C 109.5 . . ?
H38A C54 H38C 109.5 . . ?
H38B C54 H38C 109.5 . . ?
C53 C55 H39A 109.5 . . ?
C53 C55 H39B 109.5 . . ?
H39A C55 H39B 109.5 . . ?
C53 C55 H39C 109.5 . . ?
H39A C55 H39C 109.5 . . ?
H39B C55 H39C 109.5 . . ?
C52 C56 C57 112.6(8) . . ?
C52 C56 C58 111.8(8) . . ?
C57 C56 C58 109.5(8) . . ?
C52 C56 H40 107.6 . . ?
C57 C56 H40 107.6 . . ?
C58 C56 H40 107.6 . . ?
C56 C57 H41A 109.5 . . ?
C56 C57 H41B 109.5 . . ?
H41A C57 H41B 109.5 . . ?
C56 C57 H41C 109.5 . . ?
H41A C57 H41C 109.5 . . ?
H41B C57 H41C 109.5 . . ?
C56 C58 H42A 109.5 . . ?
C56 C58 H42B 109.5 . . ?
H42A C58 H42B 109.5 . . ?
C56 C58 H42C 109.5 . . ?
H42A C58 H42C 109.5 . . ?
H42B C58 H42C 109.5 . . ?
N5 C59 C60 125.5(8) . . ?
N5 C59 C62 119.0(7) . . ?
C60 C59 C62 115.4(8) . . ?
C61 C60 C59 127.0(8) . . ?
C61 C60 H43 116.5 . . ?
C59 C60 H43 116.5 . . ?
N6 C61 C60 127.0(7) . . ?
N6 C61 C63 118.3(7) . . ?
C60 C61 C63 114.5(8) . . ?
C59 C62 H44A 109.5 . . ?
C59 C62 H44B 109.5 . . ?
H44A C62 H44B 109.5 . . ?
C59 C62 H44C 109.5 . . ?
H44A C62 H44C 109.5 . . ?
H44B C62 H44C 109.5 . . ?
C61 C63 H45A 109.5 . . ?
C61 C63 H45B 109.5 . . ?
H45A C63 H45B 109.5 . . ?
C61 C63 H45C 109.5 . . ?
H45A C63 H45C 109.5 . . ?
H45B C63 H45C 109.5 . . ?
N5 C64 C69 121.9(6) . . ?
N5 C64 C65 120.3(7) . . ?
C69 C64 C65 117.9(7) . . ?
C66 C65 C64 121.4(8) . . ?
C66 C65 C70 119.8(7) . . ?
C64 C65 C70 118.7(7) . . ?
C65 C66 C67 121.5(8) . . ?
C65 C66 H46 119.2 . . ?
C67 C66 H46 119.2 . . ?
C68 C67 C66 117.7(8) . . ?
C68 C67 H47 121.1 . . ?
C66 C67 H47 121.1 . . ?
C67 C68 C69 122.2(9) . . ?
C67 C68 H48 118.9 . . ?
C69 C68 H48 118.9 . . ?
C68 C69 C64 119.3(8) . . ?
C68 C69 C73 119.5(8) . . ?
C64 C69 C73 121.2(7) . . ?
C71 C70 C72 110.7(7) . . ?
C71 C70 C65 109.9(7) . . ?
C72 C70 C65 111.8(7) . . ?
C71 C70 H49 108.1 . . ?
C72 C70 H49 108.1 . . ?
C65 C70 H49 108.1 . . ?
C70 C71 H50A 109.5 . . ?
C70 C71 H50B 109.5 . . ?
H50A C71 H50B 109.5 . . ?
C70 C71 H50C 109.5 . . ?
H50A C71 H50C 109.5 . . ?
H50B C71 H50C 109.5 . . ?
C70 C72 H51A 109.5 . . ?
C70 C72 H51B 109.5 . . ?
H51A C72 H51B 109.5 . . ?
C70 C72 H51C 109.5 . . ?
H51A C72 H51C 109.5 . . ?
H51B C72 H51C 109.5 . . ?
C69 C73 C75 111.8(8) . . ?
C69 C73 C74 109.0(7) . . ?
C75 C73 C74 109.2(8) . . ?
C69 C73 H52 108.9 . . ?
C75 C73 H52 108.9 . . ?
C74 C73 H52 108.9 . . ?
C73 C74 H53A 109.5 . . ?
C73 C74 H53B 109.5 . . ?
H53A C74 H53B 109.5 . . ?
C73 C74 H53C 109.5 . . ?
H53A C74 H53C 109.5 . . ?
H53B C74 H53C 109.5 . . ?
C73 C75 H54A 109.5 . . ?
C73 C75 H54B 109.5 . . ?
H54A C75 H54B 109.5 . . ?
C73 C75 H54C 109.5 . . ?
H54A C75 H54C 109.5 . . ?
H54B C75 H54C 109.5 . . ?
N6 C76 C81 122.1(7) . . ?
N6 C76 C77 119.1(7) . . ?
C81 C76 C77 118.8(7) . . ?
C78 C77 C76 119.6(7) . . ?
C78 C77 C82 120.3(7) . . ?
C76 C77 C82 120.1(8) . . ?
C77 C78 C79 123.1(8) . . ?
C77 C78 H55 118.5 . . ?
C79 C78 H55 118.5 . . ?
C78 C79 C80 117.4(8) . . ?
C78 C79 H56 121.3 . . ?
C80 C79 H56 121.3 . . ?
C81 C80 C79 122.8(8) . . ?
C81 C80 H57 118.6 . . ?
C79 C80 H57 118.6 . . ?
C80 C81 C76 118.2(7) . . ?
C80 C81 C85 120.8(7) . . ?
C76 C81 C85 121.0(7) . . ?
C84 C82 C77 108.7(7) . . ?
C84 C82 C83 110.7(8) . . ?
C77 C82 C83 112.2(8) . . ?
C84 C82 H58 108.4 . . ?
C77 C82 H58 108.4 . . ?
C83 C82 H58 108.4 . . ?
C82 C83 H59A 109.5 . . ?
C82 C83 H59B 109.5 . . ?
H59A C83 H59B 109.5 . . ?
C82 C83 H59C 109.5 . . ?
H59A C83 H59C 109.5 . . ?
H59B C83 H59C 109.5 . . ?
C82 C84 H60A 109.5 . . ?
C82 C84 H60B 109.5 . . ?
H60A C84 H60B 109.5 . . ?
C82 C84 H60C 109.5 . . ?
H60A C84 H60C 109.5 . . ?
H60B C84 H60C 109.5 . . ?
C87 C85 C81 111.2(7) . . ?
C87 C85 C86 111.2(7) . . ?
C81 C85 C86 107.2(7) . . ?
C87 C85 H61 109.1 . . ?
C81 C85 H61 109.1 . . ?
C86 C85 H61 109.1 . . ?
C85 C86 H62A 109.5 . . ?
C85 C86 H62B 109.5 . . ?
H62A C86 H62B 109.5 . . ?
C85 C86 H62C 109.5 . . ?
H62A C86 H62C 109.5 . . ?
H62B C86 H62C 109.5 . . ?
C85 C87 H63A 109.5 . . ?
C85 C87 H63B 109.5 . . ?
H63A C87 H63B 109.5 . . ?
C85 C87 H63C 109.5 . . ?
H63A C87 H63C 109.5 . . ?
H63B C87 H63C 109.5 . . ?
N7 C88 C89 125.5(7) . . ?
N7 C88 C91 118.3(7) . . ?
C89 C88 C91 116.1(7) . . ?
C90 C89 C88 127.7(7) . . ?
C90 C89 H64 116.2 . . ?
C88 C89 H64 116.2 . . ?
N8 C90 C89 126.5(7) . . ?
N8 C90 C92 117.5(7) . . ?
C89 C90 C92 116.0(7) . . ?
C88 C91 H65A 109.5 . . ?
C88 C91 H65B 109.5 . . ?
H65A C91 H65B 109.5 . . ?
C88 C91 H65C 109.5 . . ?
H65A C91 H65C 109.5 . . ?
H65B C91 H65C 109.5 . . ?
C90 C92 H66A 109.5 . . ?
C90 C92 H66B 109.5 . . ?
H66A C92 H66B 109.5 . . ?
C90 C92 H66C 109.5 . . ?
H66A C92 H66C 109.5 . . ?
H66B C92 H66C 109.5 . . ?
N8 C93 C94 121.3(6) . . ?
N8 C93 C98 120.1(6) . . ?
C94 C93 C98 118.5(7) . . ?
C95 C94 C93 120.0(7) . . ?
C95 C94 C99 118.9(7) . . ?
C93 C94 C99 121.1(7) . . ?
C94 C95 C96 122.3(7) . . ?
C94 C95 H67 118.9 . . ?
C96 C95 H67 118.9 . . ?
C97 C96 C95 116.4(7) . . ?
C97 C96 H68 121.8 . . ?
C95 C96 H68 121.8 . . ?
C98 C97 C96 123.0(8) . . ?
C98 C97 H69 118.5 . . ?
C96 C97 H69 118.5 . . ?
C97 C98 C93 119.7(7) . . ?
C97 C98 C102 121.3(7) . . ?
C93 C98 C102 119.0(7) . . ?
C101 C99 C100 110.1(7) . . ?
C101 C99 C94 111.8(7) . . ?
C100 C99 C94 107.5(6) . . ?
C101 C99 H70 109.1 . . ?
C100 C99 H70 109.1 . . ?
C94 C99 H70 109.1 . . ?
C99 C100 H71A 109.5 . . ?
C99 C100 H71B 109.5 . . ?
H71A C100 H71B 109.5 . . ?
C99 C100 H71C 109.5 . . ?
H71A C100 H71C 109.5 . . ?
H71B C100 H71C 109.5 . . ?
C99 C101 H72A 109.5 . . ?
C99 C101 H72B 109.5 . . ?
H72A C101 H72B 109.5 . . ?
C99 C101 H72C 109.5 . . ?
H72A C101 H72C 109.5 . . ?
H72B C101 H72C 109.5 . . ?
C103 C102 C98 110.4(7) . . ?
C103 C102 C104 111.7(8) . . ?
C98 C102 C104 112.5(7) . . ?
C103 C102 H73 107.3 . . ?
C98 C102 H73 107.3 . . ?
C104 C102 H73 107.3 . . ?
C102 C103 H74A 109.5 . . ?
C102 C103 H74B 109.5 . . ?
H74A C103 H74B 109.5 . . ?
C102 C103 H74C 109.5 . . ?
H74A C103 H74C 109.5 . . ?
H74B C103 H74C 109.5 . . ?
C102 C104 H75A 109.5 . . ?
C102 C104 H75B 109.5 . . ?
H75A C104 H75B 109.5 . . ?
C102 C104 H75C 109.5 . . ?
H75A C104 H75C 109.5 . . ?
H75B C104 H75C 109.5 . . ?
N7 C105 C110 121.4(7) . . ?
N7 C105 C106 120.4(6) . . ?
C110 C105 C106 118.2(7) . . ?
C107 C106 C105 118.4(8) . . ?
C107 C106 C111 121.0(8) . . ?
C105 C106 C111 120.6(7) . . ?
C108 C107 C106 123.2(9) . . ?
C108 C107 H76 118.4 . . ?
C106 C107 H76 118.4 . . ?
C107 C108 C109 118.0(8) . . ?
C107 C108 H77 121.0 . . ?
C109 C108 H77 121.0 . . ?
C110 C109 C108 120.0(8) . . ?
C110 C109 H78 120.0 . . ?
C108 C109 H78 120.0 . . ?
C109 C110 C105 122.1(8) . . ?
C109 C110 C114 118.4(7) . . ?
C105 C110 C114 119.4(7) . . ?
C112 C111 C113 110.9(8) . . ?
C112 C111 C106 111.8(8) . . ?
C113 C111 C106 108.6(7) . . ?
C112 C111 H79 108.5 . . ?
C113 C111 H79 108.5 . . ?
C106 C111 H79 108.5 . . ?
C111 C112 H80A 109.5 . . ?
C111 C112 H80B 109.5 . . ?
H80A C112 H80B 109.5 . . ?
C111 C112 H80C 109.5 . . ?
H80A C112 H80C 109.5 . . ?
H80B C112 H80C 109.5 . . ?
C111 C113 H81A 109.5 . . ?
C111 C113 H81B 109.5 . . ?
H81A C113 H81B 109.5 . . ?
C111 C113 H81C 109.5 . . ?
H81A C113 H81C 109.5 . . ?
H81B C113 H81C 109.5 . . ?
C116 C114 C110 110.4(8) . . ?
C116 C114 C115 111.0(7) . . ?
C110 C114 C115 110.2(7) . . ?
C116 C114 H82 108.4 . . ?
C110 C114 H82 108.4 . . ?
C115 C114 H82 108.4 . . ?
C114 C115 H83A 109.5 . . ?
C114 C115 H83B 109.5 . . ?
H83A C115 H83B 109.5 . . ?
C114 C115 H83C 109.5 . . ?
H83A C115 H83C 109.5 . . ?
H83B C115 H83C 109.5 . . ?
C114 C116 H84A 109.5 . . ?
C114 C116 H84B 109.5 . . ?
H84A C116 H84B 109.5 . . ?
C114 C116 H84C 109.5 . . ?
H84A C116 H84C 109.5 . . ?
H84B C116 H84C 109.5 . . ?
C1 N1 C6 117.2(6) . . ?
C1 N1 Ga1 125.0(5) . . ?
C6 N1 Ga1 117.2(5) . . ?
C3 N2 C18 117.5(7) . . ?
C3 N2 Ga1 125.6(6) . . ?
C18 N2 Ga1 116.7(5) . . ?
C30 N3 C35 116.2(6) . . ?
C30 N3 Ga2 119.3(5) . . ?
C35 N3 Ga2 123.5(5) . . ?
C32 N4 C47 116.2(6) . . ?
C32 N4 Ga2 120.8(5) . . ?
C47 N4 Ga2 122.2(5) . . ?
C59 N5 C64 120.2(7) . . ?
C59 N5 Ga4B 111.2(5) . . ?
C64 N5 Ga4B 127.1(5) . . ?
C59 N5 Ga3A 123.0(5) . . ?
C64 N5 Ga3A 116.5(5) . . ?
C61 N6 C76 121.0(7) . . ?
C61 N6 Ga4B 110.1(6) . . ?
C76 N6 Ga4B 126.6(6) . . ?
C61 N6 Ga3A 121.4(6) . . ?
C76 N6 Ga3A 117.6(5) . . ?
C88 N7 C105 121.1(7) . . ?
C88 N7 Ga4A 113.3(5) . . ?
C105 N7 Ga4A 124.5(5) . . ?
C88 N7 Ga3B 124.6(5) . . ?
C105 N7 Ga3B 113.9(5) . . ?
C90 N8 C93 121.1(7) . . ?
C90 N8 Ga4A 112.5(6) . . ?
C93 N8 Ga4A 124.7(5) . . ?
C90 N8 Ga3B 122.5(6) . . ?
C93 N8 Ga3B 116.1(5) . . ?
N2 Ga1 N1 93.6(3) . . ?
N2 Ga1 Sb1 112.2(2) . . ?
N1 Ga1 Sb1 114.4(2) . . ?
N2 Ga1 H1G 101.3(16) . . ?
N1 Ga1 H1G 113.8(15) . . ?
Sb1 Ga1 H1G 117.8(15) . . ?
N4 Ga2 N3 92.8(3) . . ?
N4 Ga2 Sb1 110.8(2) . . ?
N3 Ga2 Sb1 116.33(19) . . ?
N4 Ga2 H2G 103.2(19) . . ?
N3 Ga2 H2G 101.7(18) . . ?
Sb1 Ga2 H2G 126.2(15) . . ?
Ga2 Sb1 Ga1 95.67(3) . . ?
Ga2 Sb1 H1SA 89.5(12) . . ?
Ga1 Sb1 H1SA 89.0(12) . . ?
Ga2 Sb1 H1SB 88.9(12) . . ?
Ga1 Sb1 H1SB 89.0(12) . . ?
H1SA Sb1 H1SB 177(3) . . ?
N5 Ga3A N6 93.9(3) . . ?
N5 Ga3A Sb2A 113.49(18) . . ?
N6 Ga3A Sb2A 111.4(2) . . ?
N5 Ga3A H3GA 102(2) . . ?
N6 Ga3A H3GA 110(2) . . ?
Sb2A Ga3A H3GA 122(2) . . ?
N8 Ga4A N7 95.5(3) . . ?
N8 Ga4A Sb2A 107.5(2) . . ?
N7 Ga4A Sb2A 114.16(19) . . ?
N8 Ga4A H4GA 104(3) . . ?
N7 Ga4A H4GA 109(2) . . ?
Sb2A Ga4A H4GA 123(2) . . ?
Ga4A Sb2A Ga3A 94.58(4) . . ?
Ga4A Sb2A H2SA 89.1(12) . . ?
Ga3A Sb2A H2SA 88.8(12) . . ?
Ga4A Sb2A H2SB 88.3(12) . . ?
Ga3A Sb2A H2SB 88.0(12) . . ?
H2SA Sb2A H2SB 176(3) . . ?
N7 Ga3B N8 91.4(3) . . ?
N7 Ga3B Sb2B 114.53(19) . . ?
N8 Ga3B Sb2B 109.73(19) . . ?
N7 Ga3B H3GB 98(4) . . ?
N8 Ga3B H3GB 120(4) . . ?
Sb2B Ga3B H3GB 119(3) . . ?
N6 Ga4B N5 97.1(3) . . ?
N6 Ga4B Sb2B 104.8(2) . . ?
N5 Ga4B Sb2B 112.1(2) . . ?
N6 Ga4B H4GB 99(4) . . ?
N5 Ga4B H4GB 115(4) . . ?
Sb2B Ga4B H4GB 124(3) . . ?
Ga4B Sb2B Ga3B 95.14(5) . . ?
Ga4B Sb2B H2SC 89.3(13) . . ?
Ga3B Sb2B H2SC 88.9(13) . . ?
Ga4B Sb2B H2SD 88.5(13) . . ?
Ga3B Sb2B H2SD 88.2(13) . . ?
H2SC Sb2B H2SD 176(3) . . ?

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 C1 C2 C3 18.2(14) . . . . ?
C4 C1 C2 C3 -157.9(9) . . . . ?
C1 C2 C3 N2 -18.2(14) . . . . ?
C1 C2 C3 C5 161.3(9) . . . . ?
C11 C6 C7 C8 -0.3(13) . . . . ?
N1 C6 C7 C8 -180.0(7) . . . . ?
C11 C6 C7 C12 179.0(8) . . . . ?
N1 C6 C7 C12 -0.6(12) . . . . ?
C6 C7 C8 C9 0.0(14) . . . . ?
C12 C7 C8 C9 -179.4(9) . . . . ?
C7 C8 C9 C10 0.7(16) . . . . ?
C8 C9 C10 C11 -1.1(16) . . . . ?
C7 C6 C11 C15 178.9(8) . . . . ?
N1 C6 C11 C15 -1.4(12) . . . . ?
C7 C6 C11 C10 -0.1(12) . . . . ?
N1 C6 C11 C10 179.6(7) . . . . ?
C9 C10 C11 C6 0.7(13) . . . . ?
C9 C10 C11 C15 -178.3(9) . . . . ?
C8 C7 C12 C13 52.7(11) . . . . ?
C6 C7 C12 C13 -126.6(9) . . . . ?
C8 C7 C12 C14 -68.3(11) . . . . ?
C6 C7 C12 C14 112.4(10) . . . . ?
C6 C11 C15 C17 -105.1(10) . . . . ?
C10 C11 C15 C17 73.8(10) . . . . ?
C6 C11 C15 C16 129.4(9) . . . . ?
C10 C11 C15 C16 -51.7(10) . . . . ?
C23 C18 C19 C20 2.5(13) . . . . ?
N2 C18 C19 C20 -176.2(7) . . . . ?
C23 C18 C19 C24 -175.9(8) . . . . ?
N2 C18 C19 C24 5.4(12) . . . . ?
C18 C19 C20 C21 0.4(13) . . . . ?
C24 C19 C20 C21 178.9(8) . . . . ?
C19 C20 C21 C22 -2.0(15) . . . . ?
C20 C21 C22 C23 0.9(15) . . . . ?
C19 C18 C23 C22 -3.5(12) . . . . ?
N2 C18 C23 C22 175.2(7) . . . . ?
C19 C18 C23 C27 -179.2(8) . . . . ?
N2 C18 C23 C27 -0.6(12) . . . . ?
C21 C22 C23 C18 1.8(13) . . . . ?
C21 C22 C23 C27 177.8(9) . . . . ?
C18 C19 C24 C26 -114.9(9) . . . . ?
C20 C19 C24 C26 66.7(10) . . . . ?
C18 C19 C24 C25 124.4(9) . . . . ?
C20 C19 C24 C25 -54.1(10) . . . . ?
C18 C23 C27 C28 -132.9(9) . . . . ?
C22 C23 C27 C28 51.5(11) . . . . ?
C18 C23 C27 C29 101.9(10) . . . . ?
C22 C23 C27 C29 -73.7(10) . . . . ?
N3 C30 C31 C32 -17.5(13) . . . . ?
C33 C30 C31 C32 160.8(8) . . . . ?
C30 C31 C32 N4 18.5(13) . . . . ?
C30 C31 C32 C34 -161.7(8) . . . . ?
C40 C35 C36 C37 1.7(13) . . . . ?
N3 C35 C36 C37 -179.3(7) . . . . ?
C40 C35 C36 C41 -176.5(8) . . . . ?
N3 C35 C36 C41 2.4(12) . . . . ?
C35 C36 C37 C38 -0.2(13) . . . . ?
C41 C36 C37 C38 178.1(9) . . . . ?
C36 C37 C38 C39 -0.8(15) . . . . ?
C37 C38 C39 C40 0.3(16) . . . . ?
C36 C35 C40 C39 -2.1(12) . . . . ?
N3 C35 C40 C39 179.0(7) . . . . ?
C36 C35 C40 C44 -179.8(8) . . . . ?
N3 C35 C40 C44 1.2(12) . . . . ?
C38 C39 C40 C35 1.0(13) . . . . ?
C38 C39 C40 C44 178.8(9) . . . . ?
C35 C36 C41 C42 105.1(10) . . . . ?
C37 C36 C41 C42 -73.1(10) . . . . ?
C35 C36 C41 C43 -129.7(10) . . . . ?
C37 C36 C41 C43 52.0(12) . . . . ?
C35 C40 C44 C45 105.3(10) . . . . ?
C39 C40 C44 C45 -72.2(11) . . . . ?
C35 C40 C44 C46 -130.0(9) . . . . ?
C39 C40 C44 C46 52.5(11) . . . . ?
C52 C47 C48 C49 -5.4(12) . . . . ?
N4 C47 C48 C49 176.4(7) . . . . ?
C52 C47 C48 C53 171.4(8) . . . . ?
N4 C47 C48 C53 -6.7(12) . . . . ?
C47 C48 C49 C50 0.0(12) . . . . ?
C53 C48 C49 C50 -177.0(8) . . . . ?
C48 C49 C50 C51 2.9(14) . . . . ?
C49 C50 C51 C52 -0.6(14) . . . . ?
C48 C47 C52 C51 7.5(12) . . . . ?
N4 C47 C52 C51 -174.4(7) . . . . ?
C48 C47 C52 C56 -174.7(8) . . . . ?
N4 C47 C52 C56 3.4(12) . . . . ?
C50 C51 C52 C47 -4.3(12) . . . . ?
C50 C51 C52 C56 177.8(8) . . . . ?
C47 C48 C53 C54 -103.5(9) . . . . ?
C49 C48 C53 C54 73.2(10) . . . . ?
C47 C48 C53 C55 131.1(8) . . . . ?
C49 C48 C53 C55 -52.2(11) . . . . ?
C47 C52 C56 C57 142.8(9) . . . . ?
C51 C52 C56 C57 -39.5(11) . . . . ?
C47 C52 C56 C58 -93.4(10) . . . . ?
C51 C52 C56 C58 84.3(10) . . . . ?
N5 C59 C60 C61 12.8(14) . . . . ?
C62 C59 C60 C61 -164.1(8) . . . . ?
C59 C60 C61 N6 -11.5(15) . . . . ?
C59 C60 C61 C63 163.7(8) . . . . ?
N5 C64 C65 C66 -179.0(8) . . . . ?
C69 C64 C65 C66 1.8(12) . . . . ?
N5 C64 C65 C70 -2.2(11) . . . . ?
C69 C64 C65 C70 178.6(7) . . . . ?
C64 C65 C66 C67 -1.2(14) . . . . ?
C70 C65 C66 C67 -177.9(9) . . . . ?
C65 C66 C67 C68 0.3(15) . . . . ?
C66 C67 C68 C69 -0.2(16) . . . . ?
C67 C68 C69 C64 0.9(14) . . . . ?
C67 C68 C69 C73 180.0(10) . . . . ?
N5 C64 C69 C68 179.2(8) . . . . ?
C65 C64 C69 C68 -1.6(12) . . . . ?
N5 C64 C69 C73 0.2(12) . . . . ?
C65 C64 C69 C73 179.3(8) . . . . ?
C66 C65 C70 C71 -52.4(11) . . . . ?
C64 C65 C70 C71 130.7(8) . . . . ?
C66 C65 C70 C72 70.9(10) . . . . ?
C64 C65 C70 C72 -105.9(9) . . . . ?
C68 C69 C73 C75 -59.9(11) . . . . ?
C64 C69 C73 C75 119.2(10) . . . . ?
C68 C69 C73 C74 60.9(11) . . . . ?
C64 C69 C73 C74 -120.1(9) . . . . ?
N6 C76 C77 C78 176.5(8) . . . . ?
C81 C76 C77 C78 -4.0(12) . . . . ?
N6 C76 C77 C82 -2.2(12) . . . . ?
C81 C76 C77 C82 177.2(8) . . . . ?
C76 C77 C78 C79 1.1(14) . . . . ?
C82 C77 C78 C79 179.8(9) . . . . ?
C77 C78 C79 C80 0.5(15) . . . . ?
C78 C79 C80 C81 1.0(15) . . . . ?
C79 C80 C81 C76 -4.0(14) . . . . ?
C79 C80 C81 C85 177.8(9) . . . . ?
N6 C76 C81 C80 -175.2(8) . . . . ?
C77 C76 C81 C80 5.3(12) . . . . ?
N6 C76 C81 C85 3.0(12) . . . . ?
C77 C76 C81 C85 -176.4(7) . . . . ?
C78 C77 C82 C84 -77.3(11) . . . . ?
C76 C77 C82 C84 101.4(10) . . . . ?
C78 C77 C82 C83 45.4(11) . . . . ?
C76 C77 C82 C83 -135.8(8) . . . . ?
C80 C81 C85 C87 57.8(11) . . . . ?
C76 C81 C85 C87 -120.4(9) . . . . ?
C80 C81 C85 C86 -64.0(10) . . . . ?
C76 C81 C85 C86 117.9(8) . . . . ?
N7 C88 C89 C90 -13.3(14) . . . . ?
C91 C88 C89 C90 163.5(8) . . . . ?
C88 C89 C90 N8 12.8(14) . . . . ?
C88 C89 C90 C92 -164.4(8) . . . . ?
N8 C93 C94 C95 175.2(7) . . . . ?
C98 C93 C94 C95 -4.2(12) . . . . ?
N8 C93 C94 C99 -4.4(12) . . . . ?
C98 C93 C94 C99 176.3(7) . . . . ?
C93 C94 C95 C96 1.2(13) . . . . ?
C99 C94 C95 C96 -179.2(8) . . . . ?
C94 C95 C96 C97 2.0(14) . . . . ?
C95 C96 C97 C98 -2.4(14) . . . . ?
C96 C97 C98 C93 -0.5(13) . . . . ?
C96 C97 C98 C102 179.6(9) . . . . ?
N8 C93 C98 C97 -175.5(8) . . . . ?
C94 C93 C98 C97 3.8(11) . . . . ?
N8 C93 C98 C102 4.4(11) . . . . ?
C94 C93 C98 C102 -176.2(7) . . . . ?
C95 C94 C99 C101 -54.2(10) . . . . ?
C93 C94 C99 C101 125.3(8) . . . . ?
C95 C94 C99 C100 66.8(9) . . . . ?
C93 C94 C99 C100 -113.7(8) . . . . ?
C97 C98 C102 C103 82.0(11) . . . . ?
C93 C98 C102 C103 -98.0(9) . . . . ?
C97 C98 C102 C104 -43.5(11) . . . . ?
C93 C98 C102 C104 136.5(8) . . . . ?
N7 C105 C106 C107 -178.4(8) . . . . ?
C110 C105 C106 C107 -0.6(12) . . . . ?
N7 C105 C106 C111 2.3(12) . . . . ?
C110 C105 C106 C111 -179.8(8) . . . . ?
C105 C106 C107 C108 1.6(15) . . . . ?
C111 C106 C107 C108 -179.1(10) . . . . ?
C106 C107 C108 C109 -1.9(16) . . . . ?
C107 C108 C109 C110 1.2(15) . . . . ?
C108 C109 C110 C105 -0.3(13) . . . . ?
C108 C109 C110 C114 179.9(8) . . . . ?
N7 C105 C110 C109 177.8(8) . . . . ?
C106 C105 C110 C109 0.0(12) . . . . ?
N7 C105 C110 C114 -2.4(11) . . . . ?
C106 C105 C110 C114 179.8(7) . . . . ?
C107 C106 C111 C112 56.8(12) . . . . ?
C105 C106 C111 C112 -123.9(9) . . . . ?
C107 C106 C111 C113 -66.0(11) . . . . ?
C105 C106 C111 C113 113.3(9) . . . . ?
C109 C110 C114 C116 54.3(11) . . . . ?
C105 C110 C114 C116 -125.5(8) . . . . ?
C109 C110 C114 C115 -68.6(10) . . . . ?
C105 C110 C114 C115 111.6(8) . . . . ?
C2 C1 N1 C6 -171.2(7) . . . . ?
C4 C1 N1 C6 4.8(11) . . . . ?
C2 C1 N1 Ga1 0.7(11) . . . . ?
C4 C1 N1 Ga1 176.6(6) . . . . ?
C11 C6 N1 C1 92.6(9) . . . . ?
C7 C6 N1 C1 -87.7(9) . . . . ?
C11 C6 N1 Ga1 -79.9(8) . . . . ?
C7 C6 N1 Ga1 99.8(8) . . . . ?
C2 C3 N2 C18 174.5(7) . . . . ?
C5 C3 N2 C18 -5.0(11) . . . . ?
C2 C3 N2 Ga1 -0.8(11) . . . . ?
C5 C3 N2 Ga1 179.7(6) . . . . ?
C23 C18 N2 C3 -95.4(9) . . . . ?
C19 C18 N2 C3 83.3(10) . . . . ?
C23 C18 N2 Ga1 80.2(8) . . . . ?
C19 C18 N2 Ga1 -101.0(7) . . . . ?
C31 C30 N3 C35 173.0(7) . . . . ?
C33 C30 N3 C35 -5.2(11) . . . . ?
C31 C30 N3 Ga2 -18.2(10) . . . . ?
C33 C30 N3 Ga2 163.6(6) . . . . ?
C36 C35 N3 C30 87.2(9) . . . . ?
C40 C35 N3 C30 -93.8(9) . . . . ?
C36 C35 N3 Ga2 -81.1(9) . . . . ?
C40 C35 N3 Ga2 98.0(8) . . . . ?
C31 C32 N4 C47 -173.6(7) . . . . ?
C34 C32 N4 C47 6.7(11) . . . . ?
C31 C32 N4 Ga2 16.7(10) . . . . ?
C34 C32 N4 Ga2 -163.0(6) . . . . ?
C52 C47 N4 C32 96.3(9) . . . . ?
C48 C47 N4 C32 -85.4(9) . . . . ?
C52 C47 N4 Ga2 -94.2(8) . . . . ?
C48 C47 N4 Ga2 84.1(8) . . . . ?
C60 C59 N5 C64 -171.5(8) . . . . ?
C62 C59 N5 C64 5.3(11) . . . . ?
C60 C59 N5 Ga4B 21.6(10) . . . . ?
C62 C59 N5 Ga4B -161.6(6) . . . . ?
C60 C59 N5 Ga3A 1.4(11) . . . . ?
C62 C59 N5 Ga3A 178.2(6) . . . . ?
C69 C64 N5 C59 -87.0(10) . . . . ?
C65 C64 N5 C59 93.9(9) . . . . ?
C69 C64 N5 Ga4B 77.6(9) . . . . ?
C65 C64 N5 Ga4B -101.6(8) . . . . ?
C69 C64 N5 Ga3A 99.6(8) . . . . ?
C65 C64 N5 Ga3A -79.5(8) . . . . ?
C60 C61 N6 C76 172.6(8) . . . . ?
C63 C61 N6 C76 -2.5(12) . . . . ?
C60 C61 N6 Ga4B -23.7(11) . . . . ?
C63 C61 N6 Ga4B 161.2(6) . . . . ?
C60 C61 N6 Ga3A -3.5(12) . . . . ?
C63 C61 N6 Ga3A -178.6(6) . . . . ?
C81 C76 N6 C61 82.6(10) . . . . ?
C77 C76 N6 C61 -97.9(9) . . . . ?
C81 C76 N6 Ga4B -78.3(9) . . . . ?
C77 C76 N6 Ga4B 101.2(8) . . . . ?
C81 C76 N6 Ga3A -101.1(8) . . . . ?
C77 C76 N6 Ga3A 78.3(8) . . . . ?
C89 C88 N7 C105 171.6(7) . . . . ?
C91 C88 N7 C105 -5.1(11) . . . . ?
C89 C88 N7 Ga4A -20.3(10) . . . . ?
C91 C88 N7 Ga4A 163.0(6) . . . . ?
C89 C88 N7 Ga3B -0.2(11) . . . . ?
C91 C88 N7 Ga3B -176.9(5) . . . . ?
C110 C105 N7 C88 -91.5(10) . . . . ?
C106 C105 N7 C88 86.3(9) . . . . ?
C110 C105 N7 Ga4A 101.7(8) . . . . ?
C106 C105 N7 Ga4A -80.5(9) . . . . ?
C110 C105 N7 Ga3B 81.1(8) . . . . ?
C106 C105 N7 Ga3B -101.1(7) . . . . ?
C89 C90 N8 C93 -172.9(8) . . . . ?
C92 C90 N8 C93 4.2(11) . . . . ?
C89 C90 N8 Ga4A 21.3(11) . . . . ?
C92 C90 N8 Ga4A -161.5(5) . . . . ?
C89 C90 N8 Ga3B 0.8(12) . . . . ?
C92 C90 N8 Ga3B 178.0(5) . . . . ?
C94 C93 N8 C90 -83.2(10) . . . . ?
C98 C93 N8 C90 96.1(9) . . . . ?
C94 C93 N8 Ga4A 80.7(9) . . . . ?
C98 C93 N8 Ga4A -99.9(8) . . . . ?
C94 C93 N8 Ga3B 102.6(7) . . . . ?
C98 C93 N8 Ga3B -78.1(8) . . . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.075



# start Validation Reply Form
_vrf_PLAT034_SSP239              
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !
RESPONSE: The structure was refined as a 4-component pseudo-merohedral
inversion twin. No Flack parameter was calculated.
;
_vrf_PLAT213_SSP239              
;
PROBLEM: Atom C61             has ADP max/min Ratio .....        4.0 prolat
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT220_SSP239              
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        5.8 Ratio
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT222_SSP239              
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range       10.0 Ratio
RESPONSE: Uiso of all hydrogen atoms were assigned to be proportional to the
corresponding Uiso of the neighboring non-hydrogen atoms.
;
_vrf_PLAT230_SSP239              
;
PROBLEM: Hirshfeld Test Diff for    C15      --C17      .        5.7 s.u.
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT242_SSP239              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C73 Check
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT342_SSP239              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01329 Ang.
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT910_SSP239              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          9 Note
RESPONSE: A few reflections contained overflow pixels and could not be restored
from the fast scan.
;
_vrf_PLAT412_SSP239              
;
PROBLEM: Short Intra XH3 .. XHn                            1.58 Ang. Check
RESPONSE: These alerts belong to apparently short contacts between disordered
H atoms at Sb atoms and neighboring CH3-groups. Ideally the CH3-groups
should be also refined disordered but this would introduce too many restraints
and would finally lead to a worse model.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_SSP238II
_database_code_depnum_ccdc_archive 'CCDC 2053168'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev '
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H85 As Ga2 N4'
_chemical_formula_sum            'C58 H85 As Ga2 N4'
_chemical_formula_weight         1052.65

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   14.2902(12)
_cell_length_b                   14.2980(12)
_cell_length_c                   14.8863(12)
_cell_angle_alpha                85.241(2)
_cell_angle_beta                 85.225(2)
_cell_angle_gamma                64.920(2)
_cell_volume                     2741.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9414
_cell_measurement_theta_min      2.7499
_cell_measurement_theta_max      31.5278

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    1.621
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;Several point groups were tested due to pseudo-merohedral twinning. The best
result in terms of R1 and wR2 was achieved in point group -1.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'PHOTON 100'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_collimation    '0.8 mm diameter'

_diffrn_reflns_number            183469
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         31.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999

_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             36653
_reflns_number_gt                35059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.6.4 (Brandenburg, 2020)'
_computing_publication_material  'APEX3 v2019.1-0 (Bruker AXS)'
_refine_special_details          
;Refined as a 4-component pseudo-merohedral twin.

 The structure model contains four residual peaks of a yet unknown
origin with a magnitude of 1.08...1.44 e/A at the distances of 2.26...2.40
Angstrom from Ga2A, Ga2B, Ga4A, Ga4B. In order to prevent the hydrogen
atoms to follow these peaks, bond length restraints were used.

The hydrogen atoms at the arsenic atoms were restrained to have a bond length
of 1.42 Angstrom. This value was taken from the structure of the corresponding
"monomer".,Twin
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.3072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   .
_chemical_absolute_configuration .
_refine_ls_number_reflns         36653
_refine_ls_number_parameters     1295
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_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
C1 C 0.5383(4) 0.8201(4) 0.1483(4) 0.0127(9) Uani 1 1 d . . . . .
C2 C 0.5052(4) 0.8579(4) 0.0584(4) 0.0151(10) Uani 1 1 d . . . . .
H1 H 0.556442 0.850461 0.011181 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3976(4) 0.9066(4) 0.0367(3) 0.0132(10) Uani 1 1 d . . . . .
C4 C 0.6509(4) 0.8056(5) 0.1584(4) 0.0218(13) Uani 1 1 d . . . . .
H2A H 0.693392 0.775510 0.104172 0.033 Uiso 1 1 calc R U . . .
H2B H 0.679128 0.759233 0.211250 0.033 Uiso 1 1 calc R U . . .
H2C H 0.651246 0.872814 0.166198 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3825(4) 0.9655(5) -0.0555(3) 0.0209(12) Uani 1 1 d . . . . .
H3A H 0.428276 0.919584 -0.101319 0.031 Uiso 1 1 calc R U . . .
H3B H 0.399280 1.024973 -0.052979 0.031 Uiso 1 1 calc R U . . .
H3C H 0.310423 0.989744 -0.071136 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5251(4) 0.7815(4) 0.3053(4) 0.0159(11) Uani 1 1 d . . . . .
C7 C 0.5864(4) 0.6780(5) 0.3309(4) 0.0175(11) Uani 1 1 d . . . . .
C8 C 0.6281(5) 0.6579(5) 0.4175(4) 0.0221(13) Uani 1 1 d . . . . .
H4 H 0.671527 0.588956 0.436693 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6070(5) 0.7351(6) 0.4729(4) 0.0284(15) Uani 1 1 d . . . . .
H5 H 0.634500 0.719556 0.530960 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5474(5) 0.8341(6) 0.4470(4) 0.0255(14) Uani 1 1 d . . . . .
H6 H 0.534742 0.886638 0.487555 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5014(5) 0.8639(5) 0.3590(3) 0.0166(11) Uani 1 1 d . . . . .
C12 C 0.6116(4) 0.5872(5) 0.2731(4) 0.0204(12) Uani 1 1 d . . . . .
H7 H 0.572195 0.613314 0.217032 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5791(5) 0.5066(5) 0.3223(5) 0.0358(14) Uani 1 1 d . . . . .
H8A H 0.506148 0.540042 0.343127 0.054 Uiso 1 1 calc R U . . .
H8B H 0.621741 0.475196 0.374279 0.054 Uiso 1 1 calc R U . . .
H8C H 0.588685 0.452917 0.281042 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7291(6) 0.5332(6) 0.2448(5) 0.0310(15) Uani 1 1 d . . . . .
H9A H 0.742225 0.473621 0.209456 0.047 Uiso 1 1 calc R U . . .
H9B H 0.769218 0.509758 0.298991 0.047 Uiso 1 1 calc R U . . .
H9C H 0.749726 0.582263 0.208285 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4390(5) 0.9738(5) 0.3333(4) 0.0193(12) Uani 1 1 d . . . . .
H10 H 0.408774 0.974780 0.274821 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3506(6) 1.0264(6) 0.3972(5) 0.0321(16) Uani 1 1 d . . . . .
H11A H 0.314104 1.099134 0.376755 0.048 Uiso 1 1 calc R U . . .
H11B H 0.375893 1.022163 0.457275 0.048 Uiso 1 1 calc R U . . .
H11C H 0.303194 0.992775 0.399955 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5076(6) 1.0330(6) 0.3137(5) 0.0319(17) Uani 1 1 d . . . . .
H12A H 0.566934 0.993729 0.273453 0.048 Uiso 1 1 calc R U . . .
H12B H 0.532336 1.041855 0.370464 0.048 Uiso 1 1 calc R U . . .
H12C H 0.467183 1.100964 0.284747 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2154(3) 0.9663(4) 0.0592(3) 0.0138(9) Uani 1 1 d . . . . .
C19 C 0.1756(4) 0.9225(5) -0.0038(3) 0.0154(9) Uani 1 1 d . . . . .
C20 C 0.0767(4) 0.9895(5) -0.0356(4) 0.0214(12) Uani 1 1 d . . . . .
H13 H 0.046791 0.964285 -0.076927 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0240(5) 1.0862(6) -0.0098(5) 0.0232(13) Uani 1 1 d . . . . .
H14 H -0.040832 1.128734 -0.034253 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0642(5) 1.1251(5) 0.0532(5) 0.0225(13) Uani 1 1 d . . . . .
H15 H 0.026188 1.193824 0.071534 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1633(4) 1.0614(4) 0.0904(4) 0.0152(10) Uani 1 1 d . . . . .
C24 C 0.2331(4) 0.8162(5) -0.0376(4) 0.0208(12) Uani 1 1 d . . . . .
H16 H 0.300250 0.782573 -0.007290 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1695(5) 0.7501(5) -0.0100(5) 0.0303(14) Uani 1 1 d . . . . .
H17A H 0.106557 0.777277 -0.043837 0.045 Uiso 1 1 calc R U . . .
H17B H 0.150648 0.754241 0.054839 0.045 Uiso 1 1 calc R U . . .
H17C H 0.211767 0.677893 -0.023875 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2565(6) 0.8126(6) -0.1367(4) 0.0317(15) Uani 1 1 d . . . . .
H18A H 0.191977 0.835356 -0.167751 0.048 Uiso 1 1 calc R U . . .
H18B H 0.302556 0.741713 -0.151940 0.048 Uiso 1 1 calc R U . . .
H18C H 0.290313 0.858521 -0.155901 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2007(5) 1.1083(5) 0.1588(5) 0.0218(12) Uani 1 1 d . . . . .
H19 H 0.259779 1.049075 0.186976 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1232(5) 1.1554(6) 0.2361(5) 0.0283(15) Uani 1 1 d . . . . .
H20A H 0.060335 1.210644 0.212369 0.042 Uiso 1 1 calc R U . . .
H20B H 0.153139 1.184194 0.277217 0.042 Uiso 1 1 calc R U . . .
H20C H 0.105889 1.102044 0.268927 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2453(7) 1.1795(7) 0.1166(6) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.305034 1.141235 0.076404 0.079 Uiso 1 1 calc R U . . .
H21B H 0.267237 1.208485 0.163847 0.079 Uiso 1 1 calc R U . . .
H21C H 0.192848 1.235668 0.081772 0.079 Uiso 1 1 calc R U . . .
C30 C -0.0180(4) 0.6859(4) 0.3584(4) 0.0150(10) Uani 1 1 d . . . . .
C31 C 0.0159(3) 0.6488(4) 0.4489(3) 0.0110(9) Uani 1 1 d . . . . .
H22 H -0.035198 0.656512 0.496332 0.013 Uiso 1 1 calc R U . . .
C32 C 0.1235(4) 0.6007(4) 0.4709(3) 0.0132(10) Uani 1 1 d . . . . .
C33 C -0.1284(4) 0.6995(5) 0.3459(4) 0.0195(12) Uani 1 1 d . . . . .
H23A H -0.159084 0.753170 0.298259 0.029 Uiso 1 1 calc R U . . .
H23B H -0.169973 0.719968 0.402574 0.029 Uiso 1 1 calc R U . . .
H23C H -0.126842 0.634067 0.328881 0.029 Uiso 1 1 calc R U . . .
C34 C 0.1404(4) 0.5400(5) 0.5614(3) 0.0198(12) Uani 1 1 d . . . . .
H24A H 0.074107 0.542861 0.587789 0.030 Uiso 1 1 calc R U . . .
H24B H 0.169356 0.570101 0.602088 0.030 Uiso 1 1 calc R U . . .
H24C H 0.188509 0.467801 0.552674 0.030 Uiso 1 1 calc R U . . .
C35 C -0.0028(4) 0.7265(5) 0.2029(4) 0.0181(11) Uani 1 1 d . . . . .
C36 C -0.0632(4) 0.8290(5) 0.1785(4) 0.0184(12) Uani 1 1 d . . . . .
C37 C -0.1060(5) 0.8523(5) 0.0912(4) 0.0206(12) Uani 1 1 d . . . . .
H25 H -0.148156 0.921673 0.072184 0.025 Uiso 1 1 calc R U . . .
C38 C -0.0857(5) 0.7749(6) 0.0368(4) 0.0242(13) Uani 1 1 d . . . . .
H26 H -0.115030 0.790692 -0.020492 0.029 Uiso 1 1 calc R U . . .
C39 C -0.0243(5) 0.6741(6) 0.0609(4) 0.0259(14) Uani 1 1 d . . . . .
H27 H -0.011081 0.622243 0.019481 0.031 Uiso 1 1 calc R U . . .
C40 C 0.0206(5) 0.6449(5) 0.1471(4) 0.0184(12) Uani 1 1 d . . . . .
C41 C -0.0862(4) 0.9172(5) 0.2390(4) 0.0192(12) Uani 1 1 d . . . . .
H28 H -0.061165 0.885037 0.299651 0.023 Uiso 1 1 calc R U . . .
C42 C -0.0267(5) 0.9805(5) 0.2074(4) 0.0311(12) Uani 1 1 d . . . . .
H29A H -0.047913 1.012767 0.147392 0.047 Uiso 1 1 calc R U . . .
H29B H 0.047574 0.935545 0.204392 0.047 Uiso 1 1 calc R U . . .
H29C H -0.041147 1.034428 0.249876 0.047 Uiso 1 1 calc R U . . .
C43 C -0.2046(6) 0.9866(6) 0.2530(6) 0.0356(18) Uani 1 1 d . . . . .
H30A H -0.234006 1.014292 0.194283 0.053 Uiso 1 1 calc R U . . .
H30B H -0.215149 1.043872 0.290425 0.053 Uiso 1 1 calc R U . . .
H30C H -0.239000 0.945116 0.283166 0.053 Uiso 1 1 calc R U . . .
C44 C 0.0847(5) 0.5350(5) 0.1735(4) 0.0227(13) Uani 1 1 d . . . . .
H31 H 0.111285 0.533796 0.233802 0.027 Uiso 1 1 calc R U . . .
C45 C 0.0224(7) 0.4702(6) 0.1846(6) 0.0359(18) Uani 1 1 d . . . . .
H32A H 0.011611 0.453026 0.125084 0.054 Uiso 1 1 calc R U . . .
H32B H -0.044731 0.509502 0.215511 0.054 Uiso 1 1 calc R U . . .
H32C H 0.060385 0.406276 0.220468 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1785(6) 0.4860(6) 0.1091(6) 0.0328(16) Uani 1 1 d . . . . .
H33A H 0.155599 0.487187 0.048593 0.049 Uiso 1 1 calc R U . . .
H33B H 0.219301 0.414247 0.130198 0.049 Uiso 1 1 calc R U . . .
H33C H 0.221085 0.524811 0.107005 0.049 Uiso 1 1 calc R U . . .
C47 C 0.3035(4) 0.5446(4) 0.4475(3) 0.0138(9) Uani 1 1 d . . . . .
C48 C 0.3422(4) 0.5869(4) 0.5125(3) 0.0154(9) Uani 1 1 d . . . . .
C49 C 0.4401(4) 0.5197(5) 0.5452(4) 0.0212(12) Uani 1 1 d . . . . .
H34 H 0.468545 0.543750 0.588748 0.025 Uiso 1 1 calc R U . . .
C50 C 0.4940(5) 0.4240(5) 0.5171(4) 0.0196(12) Uani 1 1 d . . . . .
H35 H 0.558741 0.381148 0.541605 0.024 Uiso 1 1 calc R U . . .
C51 C 0.4558(5) 0.3868(4) 0.4523(4) 0.0194(12) Uani 1 1 d . . . . .
H36 H 0.494755 0.318296 0.433739 0.023 Uiso 1 1 calc R U . . .
C52 C 0.3589(4) 0.4491(4) 0.4127(4) 0.0164(11) Uani 1 1 d . . . . .
C53 C 0.2842(4) 0.6926(5) 0.5457(4) 0.0160(10) Uani 1 1 d . . . . .
H37 H 0.212114 0.719224 0.525282 0.019 Uiso 1 1 calc R U . . .
C54 C 0.3337(5) 0.7647(5) 0.4990(5) 0.0264(12) Uani 1 1 d . . . . .
H38A H 0.325540 0.770462 0.433779 0.040 Uiso 1 1 calc R U . . .
H38B H 0.407454 0.735280 0.510650 0.040 Uiso 1 1 calc R U . . .
H38C H 0.298968 0.833499 0.523390 0.040 Uiso 1 1 calc R U . . .
C55 C 0.2764(6) 0.6999(6) 0.6465(4) 0.0301(15) Uani 1 1 d . . . . .
H39A H 0.343383 0.690363 0.667137 0.045 Uiso 1 1 calc R U . . .
H39B H 0.257124 0.646014 0.675471 0.045 Uiso 1 1 calc R U . . .
H39C H 0.223660 0.768015 0.662513 0.045 Uiso 1 1 calc R U . . .
C56 C 0.3229(5) 0.4105(5) 0.3384(5) 0.0217(12) Uani 1 1 d . . . . .
H40 H 0.271268 0.473043 0.306343 0.026 Uiso 1 1 calc R U . . .
C57 C 0.4058(5) 0.3550(6) 0.2685(5) 0.0288(15) Uani 1 1 d . . . . .
H41A H 0.374545 0.340916 0.218114 0.043 Uiso 1 1 calc R U . . .
H41B H 0.455478 0.289629 0.295387 0.043 Uiso 1 1 calc R U . . .
H41C H 0.441689 0.398270 0.246342 0.043 Uiso 1 1 calc R U . . .
C58 C 0.2645(6) 0.3457(6) 0.3758(5) 0.0358(13) Uani 1 1 d . . . . .
H42A H 0.240274 0.322994 0.325695 0.054 Uiso 1 1 calc R U . . .
H42B H 0.205064 0.387585 0.414734 0.054 Uiso 1 1 calc R U . . .
H42C H 0.310948 0.285039 0.410985 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6945(5) -0.0254(4) 0.8575(4) 0.0185(11) Uani 1 1 d . . . . .
C60 C 0.6571(5) 0.0138(5) 0.9385(4) 0.0211(12) Uani 1 1 d . . . . .
H43 H 0.663917 -0.037241 0.985760 0.025 Uiso 1 1 calc R U . . .
C61 C 0.6116(5) 0.1122(5) 0.9659(4) 0.0204(12) Uani 1 1 d . . . . .
C62 C 0.7121(5) -0.1331(5) 0.8429(4) 0.0224(13) Uani 1 1 d . . . . .
H44A H 0.664355 -0.132422 0.798954 0.034 Uiso 1 1 calc R U . . .
H44B H 0.699949 -0.166279 0.900169 0.034 Uiso 1 1 calc R U . . .
H44C H 0.783532 -0.171701 0.819858 0.034 Uiso 1 1 calc R U . . .
C63 C 0.5518(5) 0.1324(5) 1.0553(4) 0.0278(14) Uani 1 1 d . . . . .
H45A H 0.486279 0.193748 1.048773 0.042 Uiso 1 1 calc R U . . .
H45B H 0.592404 0.144108 1.099416 0.042 Uiso 1 1 calc R U . . .
H45C H 0.537708 0.072550 1.076043 0.042 Uiso 1 1 calc R U . . .
C64 C 0.7373(4) -0.0097(4) 0.6998(4) 0.0134(10) Uani 1 1 d . . . . .
C65 C 0.6576(4) 0.0087(4) 0.6393(4) 0.0179(11) Uani 1 1 d . . . . .
C66 C 0.6785(5) -0.0298(5) 0.5588(4) 0.0221(12) Uani 1 1 d . . . . .
H46 H 0.623812 -0.014708 0.520018 0.027 Uiso 1 1 calc R U . . .
C67 C 0.7811(6) -0.0932(6) 0.5294(4) 0.0257(14) Uani 1 1 d . . . . .
H47 H 0.795797 -0.122398 0.472036 0.031 Uiso 1 1 calc R U . . .
C68 C 0.8614(5) -0.1120(5) 0.5875(5) 0.0250(13) Uani 1 1 d . . . . .
H48 H 0.930963 -0.152540 0.567684 0.030 Uiso 1 1 calc R U . . .
C69 C 0.8412(4) -0.0734(5) 0.6712(4) 0.0178(11) Uani 1 1 d . . . . .
C70 C 0.5420(5) 0.0756(5) 0.6716(4) 0.0223(13) Uani 1 1 d . . . . .
H49 H 0.540833 0.106465 0.729745 0.027 Uiso 1 1 calc R U . . .
C71 C 0.4890(6) 0.1648(6) 0.5988(6) 0.0344(17) Uani 1 1 d . . . . .
H50A H 0.532118 0.202528 0.583661 0.052 Uiso 1 1 calc R U . . .
H50B H 0.420833 0.212309 0.622968 0.052 Uiso 1 1 calc R U . . .
H50C H 0.480912 0.135290 0.544447 0.052 Uiso 1 1 calc R U . . .
C72 C 0.4805(6) 0.0099(6) 0.6857(5) 0.0274(15) Uani 1 1 d . . . . .
H51A H 0.487789 -0.026795 0.630947 0.041 Uiso 1 1 calc R U . . .
H51B H 0.407286 0.054708 0.698601 0.041 Uiso 1 1 calc R U . . .
H51C H 0.506925 -0.040394 0.736580 0.041 Uiso 1 1 calc R U . . .
C73 C 0.9292(4) -0.0981(5) 0.7335(5) 0.0219(12) Uani 1 1 d . . . . .
H52 H 0.900015 -0.064085 0.791699 0.026 Uiso 1 1 calc R U . . .
C74 C 1.0039(5) -0.0545(5) 0.6878(5) 0.0457(19) Uani 1 1 d . . . . .
H53A H 1.050574 -0.102567 0.643804 0.069 Uiso 1 1 calc R U . . .
H53B H 1.044532 -0.045628 0.733653 0.069 Uiso 1 1 calc R U . . .
H53C H 0.964266 0.012545 0.657002 0.069 Uiso 1 1 calc R U . . .
C75 C 0.9879(7) -0.2128(6) 0.7527(6) 0.0357(17) Uani 1 1 d . . . . .
H54A H 1.020069 -0.246080 0.696246 0.054 Uiso 1 1 calc R U . . .
H54B H 0.940070 -0.241559 0.779478 0.054 Uiso 1 1 calc R U . . .
H54C H 1.041617 -0.225335 0.794823 0.054 Uiso 1 1 calc R U . . .
C76 C 0.5543(4) 0.2959(4) 0.9444(3) 0.0165(10) Uani 1 1 d . . . . .
C77 C 0.4505(4) 0.3571(5) 0.9113(4) 0.0195(12) Uani 1 1 d . . . . .
C78 C 0.3928(5) 0.4488(5) 0.9443(4) 0.0217(12) Uani 1 1 d . . . . .
H55 H 0.325840 0.488217 0.922599 0.026 Uiso 1 1 calc R U . . .
C79 C 0.4266(5) 0.4882(5) 1.0085(5) 0.0257(14) Uani 1 1 d . . . . .
H56 H 0.382431 0.552473 1.033039 0.031 Uiso 1 1 calc R U . . .
C80 C 0.5288(5) 0.4321(5) 1.0385(4) 0.0229(12) Uani 1 1 d . . . . .
H57 H 0.554073 0.460116 1.081426 0.028 Uiso 1 1 calc R U . . .
C81 C 0.5905(4) 0.3374(4) 1.0052(4) 0.0206(11) Uani 1 1 d . . . . .
C82 C 0.4113(5) 0.3104(5) 0.8412(4) 0.0226(13) Uani 1 1 d . . . . .
H58 H 0.470226 0.248891 0.815684 0.027 Uiso 1 1 calc R U . . .
C83 C 0.3618(6) 0.3921(6) 0.7649(5) 0.0316(16) Uani 1 1 d . . . . .
H59A H 0.412176 0.417321 0.737683 0.047 Uiso 1 1 calc R U . . .
H59B H 0.301122 0.449896 0.789572 0.047 Uiso 1 1 calc R U . . .
H59C H 0.340548 0.360963 0.718777 0.047 Uiso 1 1 calc R U . . .
C84 C 0.3278(5) 0.2766(6) 0.8903(5) 0.0327(13) Uani 1 1 d . . . . .
H60A H 0.268044 0.337825 0.911287 0.049 Uiso 1 1 calc R U . . .
H60B H 0.357731 0.229018 0.941998 0.049 Uiso 1 1 calc R U . . .
H60C H 0.305515 0.241920 0.848048 0.049 Uiso 1 1 calc R U . . .
C85 C 0.7022(5) 0.2815(5) 1.0366(4) 0.0207(12) Uani 1 1 d . . . . .
H61 H 0.737527 0.213578 1.007750 0.025 Uiso 1 1 calc R U . . .
C86 C 0.7613(6) 0.3444(7) 1.0110(6) 0.047(2) Uani 1 1 d . . . . .
H62A H 0.760083 0.360235 0.945704 0.071 Uiso 1 1 calc R U . . .
H62B H 0.833057 0.305600 1.027979 0.071 Uiso 1 1 calc R U . . .
H62C H 0.729823 0.409033 1.042584 0.071 Uiso 1 1 calc R U . . .
C87 C 0.7007(7) 0.2622(7) 1.1419(5) 0.0405(19) Uani 1 1 d . . . . .
H63A H 0.661543 0.220999 1.160088 0.061 Uiso 1 1 calc R U . . .
H63B H 0.667850 0.328651 1.170529 0.061 Uiso 1 1 calc R U . . .
H63C H 0.771782 0.224801 1.160992 0.061 Uiso 1 1 calc R U . . .
C88 C 0.8318(4) 0.5332(4) 0.6400(4) 0.0151(10) Uani 1 1 d . . . . .
C89 C 0.8677(5) 0.4946(5) 0.5582(4) 0.0232(12) Uani 1 1 d . . . . .
H64 H 0.858968 0.546173 0.510979 0.028 Uiso 1 1 calc R U . . .
C90 C 0.9135(5) 0.3975(4) 0.5302(4) 0.0172(11) Uani 1 1 d . . . . .
C91 C 0.8148(5) 0.6411(5) 0.6567(4) 0.0202(12) Uani 1 1 d . . . . .
H65A H 0.828837 0.674633 0.600294 0.030 Uiso 1 1 calc R U . . .
H65B H 0.861574 0.639183 0.702076 0.030 Uiso 1 1 calc R U . . .
H65C H 0.742989 0.680231 0.678495 0.030 Uiso 1 1 calc R U . . .
C92 C 0.9740(5) 0.3756(5) 0.4411(4) 0.0262(13) Uani 1 1 d . . . . .
H66A H 0.929535 0.375136 0.394663 0.039 Uiso 1 1 calc R U . . .
H66B H 1.033314 0.308079 0.445865 0.039 Uiso 1 1 calc R U . . .
H66C H 0.998765 0.429388 0.424639 0.039 Uiso 1 1 calc R U . . .
C93 C 0.9681(4) 0.2138(4) 0.5518(4) 0.0147(9) Uani 1 1 d . . . . .
C94 C 0.9305(4) 0.1741(4) 0.4899(4) 0.0174(10) Uani 1 1 d . . . . .
C95 C 0.9912(4) 0.0778(5) 0.4572(4) 0.0198(11) Uani 1 1 d . . . . .
H67 H 0.964543 0.049391 0.415746 0.024 Uiso 1 1 calc R U . . .
C96 C 1.0947(5) 0.0211(5) 0.4861(5) 0.0254(14) Uani 1 1 d . . . . .
H68 H 1.139137 -0.042070 0.459943 0.030 Uiso 1 1 calc R U . . .
C97 C 1.1287(5) 0.0589(5) 0.5515(4) 0.0227(13) Uani 1 1 d . . . . .
H69 H 1.195064 0.018692 0.574211 0.027 Uiso 1 1 calc R U . . .
C98 C 1.0693(4) 0.1528(5) 0.5848(4) 0.0162(11) Uani 1 1 d . . . . .
C99 C 0.8179(5) 0.2319(5) 0.4600(4) 0.0196(11) Uani 1 1 d . . . . .
H70 H 0.786521 0.302499 0.484191 0.024 Uiso 1 1 calc R U . . .
C100 C 0.7559(5) 0.1755(6) 0.4952(6) 0.0415(18) Uani 1 1 d . . . . .
H71A H 0.683586 0.216120 0.480655 0.062 Uiso 1 1 calc R U . . .
H71B H 0.760453 0.164288 0.560814 0.062 Uiso 1 1 calc R U . . .
H71C H 0.782520 0.108632 0.467476 0.062 Uiso 1 1 calc R U . . .
C101 C 0.8179(6) 0.2423(6) 0.3550(5) 0.0340(16) Uani 1 1 d . . . . .
H72A H 0.850531 0.173403 0.330731 0.051 Uiso 1 1 calc R U . . .
H72B H 0.856648 0.282500 0.331811 0.051 Uiso 1 1 calc R U . . .
H72C H 0.746488 0.277677 0.336324 0.051 Uiso 1 1 calc R U . . .
C102 C 1.1093(5) 0.1967(5) 0.6571(4) 0.0204(12) Uani 1 1 d . . . . .
H73 H 1.049321 0.254861 0.685541 0.025 Uiso 1 1 calc R U . . .
C103 C 1.1858(7) 0.2380(7) 0.6128(6) 0.048(2) Uani 1 1 d . . . . .
H74A H 1.245035 0.181549 0.584709 0.071 Uiso 1 1 calc R U . . .
H74B H 1.209946 0.266774 0.658666 0.071 Uiso 1 1 calc R U . . .
H74C H 1.151493 0.292261 0.566539 0.071 Uiso 1 1 calc R U . . .
C104 C 1.1625(5) 0.1124(6) 0.7310(5) 0.0290(15) Uani 1 1 d . . . . .
H75A H 1.223039 0.056233 0.704114 0.044 Uiso 1 1 calc R U . . .
H75B H 1.113701 0.085100 0.758303 0.044 Uiso 1 1 calc R U . . .
H75C H 1.184434 0.142320 0.777532 0.044 Uiso 1 1 calc R U . . .
C105 C 0.7893(4) 0.5163(4) 0.7970(4) 0.0122(10) Uani 1 1 d . . . . .
C106 C 0.6849(4) 0.5806(4) 0.8257(4) 0.0168(11) Uani 1 1 d . . . . .
C107 C 0.6654(5) 0.6189(5) 0.9082(5) 0.0250(13) Uani 1 1 d . . . . .
H76 H 0.595690 0.660253 0.927212 0.030 Uiso 1 1 calc R U . . .
C108 C 0.7446(6) 0.6000(6) 0.9680(5) 0.0254(14) Uani 1 1 d . . . . .
H77 H 0.728974 0.628452 1.025716 0.031 Uiso 1 1 calc R U . . .
C109 C 0.8467(5) 0.5377(5) 0.9388(4) 0.0215(12) Uani 1 1 d . . . . .
H78 H 0.901200 0.523840 0.977473 0.026 Uiso 1 1 calc R U . . .
C110 C 0.8689(4) 0.4970(4) 0.8570(4) 0.0176(11) Uani 1 1 d . . . . .
C111 C 0.5974(4) 0.6047(5) 0.7627(4) 0.0209(12) Uani 1 1 d . . . . .
H79 H 0.628055 0.574681 0.703233 0.025 Uiso 1 1 calc R U . . .
C112 C 0.5358(6) 0.7185(6) 0.7478(5) 0.0286(14) Uani 1 1 d . . . . .
H80A H 0.582470 0.751437 0.728817 0.043 Uiso 1 1 calc R U . . .
H80B H 0.497315 0.747226 0.803995 0.043 Uiso 1 1 calc R U . . .
H80C H 0.487061 0.731462 0.700672 0.043 Uiso 1 1 calc R U . . .
C113 C 0.5284(5) 0.5524(5) 0.8045(5) 0.049(2) Uani 1 1 d . . . . .
H81A H 0.478987 0.556688 0.760716 0.073 Uiso 1 1 calc R U . . .
H81B H 0.490615 0.587434 0.858787 0.073 Uiso 1 1 calc R U . . .
H81C H 0.571597 0.479590 0.820718 0.073 Uiso 1 1 calc R U . . .
C114 C 0.9836(5) 0.4299(5) 0.8269(4) 0.0203(12) Uani 1 1 d . . . . .
H82 H 0.985453 0.403154 0.766509 0.024 Uiso 1 1 calc R U . . .
C115 C 1.0477(6) 0.4943(5) 0.8190(5) 0.0295(16) Uani 1 1 d . . . . .
H83A H 1.120426 0.449324 0.804214 0.044 Uiso 1 1 calc R U . . .
H83B H 1.041988 0.525522 0.876542 0.044 Uiso 1 1 calc R U . . .
H83C H 1.021465 0.548928 0.771250 0.044 Uiso 1 1 calc R U . . .
C116 C 1.0310(6) 0.3375(6) 0.8947(6) 0.0367(19) Uani 1 1 d . . . . .
H84A H 0.990842 0.296063 0.898427 0.055 Uiso 1 1 calc R U . . .
H84B H 1.029659 0.362685 0.954230 0.055 Uiso 1 1 calc R U . . .
H84C H 1.102659 0.294784 0.874639 0.055 Uiso 1 1 calc R U . . .
N1 N 0.4822(4) 0.8046(4) 0.2155(3) 0.0131(9) Uani 1 1 d . . . . .
N2 N 0.3215(4) 0.9025(4) 0.0880(3) 0.0146(9) Uani 1 1 d . . . . .
N3 N 0.0393(3) 0.7022(4) 0.2928(3) 0.0124(9) Uani 1 1 d . . . . .
N4 N 0.1979(4) 0.6081(4) 0.4205(3) 0.0113(8) Uani 1 1 d . . . . .
N5 N 0.7123(4) 0.0322(4) 0.7853(3) 0.0141(9) Uani 1 1 d . . . . .
N6 N 0.6114(4) 0.1956(4) 0.9139(3) 0.0142(9) Uani 1 1 d . . . . .
N7 N 0.8137(4) 0.4752(4) 0.7117(3) 0.0136(9) Uani 1 1 d . . . . .
N8 N 0.9109(4) 0.3147(4) 0.5830(3) 0.0153(9) Uani 1 1 d . . . . .
Ga1A Ga 0.33462(6) 0.82928(6) 0.20927(4) 0.00961(13) Uani 0.8992(12) 1 d D . P
A 1
H1GA H 0.271(2) 0.9058(17) 0.2824(14) 0.012 Uiso 0.8992(12) 1 d D U P A 1
Ga2A Ga 0.16513(6) 0.71759(6) 0.32267(5) 0.00973(13) Uani 0.8992(12) 1 d D . P
A 1
H2GA H 0.113(2) 0.8206(13) 0.3713(19) 0.012 Uiso 0.8992(12) 1 d D U P A 1
As1A As 0.30355(5) 0.67424(5) 0.20587(4) 0.01448(14) Uani 0.8992(12) 1 d D . P
A 1
H1AA H 0.3755(11) 0.6278(16) 0.2728(11) 0.017 Uiso 0.4496(6) 1 d D U P A 1
H1AB H 0.2294(11) 0.7272(16) 0.1418(11) 0.017 Uiso 0.4496(6) 1 d D U P A 1
As1B As 0.2210(6) 0.8392(6) 0.2980(6) 0.0212(15) Uani 0.1008(12) 1 d D . P A 2
H1AC H 0.2961(13) 0.7849(18) 0.3610(13) 0.025 Uiso 0.0504(6) 1 d D U P A 2
H1AD H 0.1498(13) 0.8843(18) 0.2303(13) 0.025 Uiso 0.0504(6) 1 d D U P A 2
Ga1B Ga 0.1903(6) 0.6830(7) 0.2944(6) 0.00961(13) Uani 0.1008(12) 1 d D . P A 2
H1GB H 0.265(3) 0.594(2) 0.236(3) 0.012 Uiso 0.1008(12) 1 d D U P A 2
Ga2B Ga 0.3602(6) 0.7958(6) 0.1801(6) 0.00973(13) Uani 0.1008(12) 1 d D . P A 2
H2GB H 0.404(3) 0.6929(19) 0.131(3) 0.012 Uiso 0.1008(12) 1 d D U P A 2
Ga3A Ga 0.68734(8) 0.18093(8) 0.79131(6) 0.00988(16) Uani 0.7016(12) 1 d D . P
B 1
H3GA H 0.6042(18) 0.237(2) 0.7211(17) 0.012 Uiso 0.7016(12) 1 d D U P B 1
Ga4A Ga 0.79838(7) 0.35073(8) 0.67823(6) 0.01023(16) Uani 0.7016(12) 1 d D . P
B 1
H4GA H 0.6973(15) 0.386(2) 0.628(2) 0.012 Uiso 0.7016(12) 1 d D U P B 1
As2A As 0.84223(7) 0.21202(7) 0.79506(6) 0.01394(17) Uani 0.7016(12) 1 d D . P
B 1
H2AA H 0.7892(16) 0.2862(11) 0.8591(11) 0.017 Uiso 0.3508(6) 1 d D U P B 1
H2AB H 0.8889(16) 0.1405(12) 0.7278(11) 0.017 Uiso 0.3508(6) 1 d D U P B 1
Ga3B Ga 0.8391(2) 0.3252(2) 0.7083(2) 0.0121(3) Uani 0.2984(12) 1 d D . P B 2
H3GB H 0.925(2) 0.246(3) 0.768(2) 0.015 Uiso 0.2984(12) 1 d D U P B 2
Ga4B Ga 0.7279(2) 0.1550(2) 0.8218(2) 0.0134(3) Uani 0.2984(12) 1 d D . P B 2
H4GB H 0.8287(18) 0.105(3) 0.874(2) 0.016 Uiso 0.2984(12) 1 d D U P B 2
As2B As 0.68438(18) 0.29329(19) 0.70471(19) 0.0149(4) Uani 0.2984(12) 1 d D . P
B 2
H2AC H 0.6375(17) 0.3651(12) 0.7717(11) 0.018 Uiso 0.1492(6) 1 d D U P B 2
H2AD H 0.7382(16) 0.2191(11) 0.6409(12) 0.018 Uiso 0.1492(6) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.293(7) . ?
C1 C2 1.441(7) . ?
C1 C4 1.551(7) . ?
C2 C3 1.446(7) . ?
C2 H1 0.9500 . ?
C3 N2 1.296(7) . ?
C3 C5 1.530(7) . ?
C4 H2A 0.9800 . ?
C4 H2B 0.9800 . ?
C4 H2C 0.9800 . ?
C5 H3A 0.9800 . ?
C5 H3B 0.9800 . ?
C5 H3C 0.9800 . ?
C6 C11 1.385(8) . ?
C6 C7 1.402(8) . ?
C6 N1 1.471(7) . ?
C7 C8 1.422(7) . ?
C7 C12 1.515(8) . ?
C8 C9 1.347(10) . ?
C8 H4 0.9500 . ?
C9 C10 1.349(11) . ?
C9 H5 0.9500 . ?
C10 C11 1.464(8) . ?
C10 H6 0.9500 . ?
C11 C15 1.476(9) . ?
C12 C13 1.528(9) . ?
C12 C14 1.559(9) . ?
C12 H7 1.0000 . ?
C13 H8A 0.9800 . ?
C13 H8B 0.9800 . ?
C13 H8C 0.9800 . ?
C14 H9A 0.9800 . ?
C14 H9B 0.9800 . ?
C14 H9C 0.9800 . ?
C15 C16 1.477(10) . ?
C15 C17 1.541(9) . ?
C15 H10 1.0000 . ?
C16 H11A 0.9800 . ?
C16 H11B 0.9800 . ?
C16 H11C 0.9800 . ?
C17 H12A 0.9800 . ?
C17 H12B 0.9800 . ?
C17 H12C 0.9800 . ?
C18 C23 1.343(8) . ?
C18 C19 1.444(6) . ?
C18 N2 1.479(6) . ?
C19 C20 1.424(7) . ?
C19 C24 1.496(9) . ?
C20 C21 1.335(10) . ?
C20 H13 0.9500 . ?
C21 C22 1.402(10) . ?
C21 H14 0.9500 . ?
C22 C23 1.447(8) . ?
C22 H15 0.9500 . ?
C23 C27 1.511(8) . ?
C24 C26 1.486(9) . ?
C24 C25 1.577(9) . ?
C24 H16 1.0000 . ?
C25 H17A 0.9800 . ?
C25 H17B 0.9800 . ?
C25 H17C 0.9800 . ?
C26 H18A 0.9800 . ?
C26 H18B 0.9800 . ?
C26 H18C 0.9800 . ?
C27 C29 1.488(10) . ?
C27 C28 1.513(10) . ?
C27 H19 1.0000 . ?
C28 H20A 0.9800 . ?
C28 H20B 0.9800 . ?
C28 H20C 0.9800 . ?
C29 H21A 0.9800 . ?
C29 H21B 0.9800 . ?
C29 H21C 0.9800 . ?
C30 N3 1.293(8) . ?
C30 C31 1.451(7) . ?
C30 C33 1.531(7) . ?
C31 C32 1.447(6) . ?
C31 H22 0.9500 . ?
C32 N4 1.286(7) . ?
C32 C34 1.520(7) . ?
C33 H23A 0.9800 . ?
C33 H23B 0.9800 . ?
C33 H23C 0.9800 . ?
C34 H24A 0.9800 . ?
C34 H24B 0.9800 . ?
C34 H24C 0.9800 . ?
C35 C36 1.385(8) . ?
C35 C40 1.396(8) . ?
C35 N3 1.467(7) . ?
C36 C37 1.435(7) . ?
C36 C41 1.516(9) . ?
C37 C38 1.343(10) . ?
C37 H25 0.9500 . ?
C38 C39 1.367(10) . ?
C38 H26 0.9500 . ?
C39 C40 1.433(8) . ?
C39 H27 0.9500 . ?
C40 C44 1.482(9) . ?
C41 C42 1.509(9) . ?
C41 C43 1.564(9) . ?
C41 H28 1.0000 . ?
C42 H29A 0.9800 . ?
C42 H29B 0.9800 . ?
C42 H29C 0.9800 . ?
C43 H30A 0.9800 . ?
C43 H30B 0.9800 . ?
C43 H30C 0.9800 . ?
C44 C46 1.519(10) . ?
C44 C45 1.527(10) . ?
C44 H31 1.0000 . ?
C45 H32A 0.9800 . ?
C45 H32B 0.9800 . ?
C45 H32C 0.9800 . ?
C46 H33A 0.9800 . ?
C46 H33B 0.9800 . ?
C46 H33C 0.9800 . ?
C47 C52 1.376(8) . ?
C47 C48 1.442(7) . ?
C47 N4 1.463(6) . ?
C48 C49 1.418(7) . ?
C48 C53 1.486(8) . ?
C49 C50 1.338(9) . ?
C49 H34 0.9500 . ?
C50 C51 1.389(8) . ?
C50 H35 0.9500 . ?
C51 C52 1.436(8) . ?
C51 H36 0.9500 . ?
C52 C56 1.494(9) . ?
C53 C55 1.504(8) . ?
C53 C54 1.570(9) . ?
C53 H37 1.0000 . ?
C54 H38A 0.9800 . ?
C54 H38B 0.9800 . ?
C54 H38C 0.9800 . ?
C55 H39A 0.9800 . ?
C55 H39B 0.9800 . ?
C55 H39C 0.9800 . ?
C56 C57 1.500(10) . ?
C56 C58 1.535(9) . ?
C56 H40 1.0000 . ?
C57 H41A 0.9800 . ?
C57 H41B 0.9800 . ?
C57 H41C 0.9800 . ?
C58 H42A 0.9800 . ?
C58 H42B 0.9800 . ?
C58 H42C 0.9800 . ?
C59 C60 1.342(8) . ?
C59 N5 1.373(7) . ?
C59 C62 1.484(8) . ?
C60 C61 1.358(9) . ?
C60 H43 0.9500 . ?
C61 N6 1.366(7) . ?
C61 C63 1.500(8) . ?
C62 H44A 0.9800 . ?
C62 H44B 0.9800 . ?
C62 H44C 0.9800 . ?
C63 H45A 0.9800 . ?
C63 H45B 0.9800 . ?
C63 H45C 0.9800 . ?
C64 N5 1.405(7) . ?
C64 C69 1.425(7) . ?
C64 C65 1.433(7) . ?
C65 C66 1.320(8) . ?
C65 C70 1.575(9) . ?
C66 C67 1.412(10) . ?
C66 H46 0.9500 . ?
C67 C68 1.414(9) . ?
C67 H47 0.9500 . ?
C68 C69 1.365(9) . ?
C68 H48 0.9500 . ?
C69 C73 1.525(8) . ?
C70 C72 1.528(9) . ?
C70 C71 1.569(9) . ?
C70 H49 1.0000 . ?
C71 H50A 0.9800 . ?
C71 H50B 0.9800 . ?
C71 H50C 0.9800 . ?
C72 H51A 0.9800 . ?
C72 H51B 0.9800 . ?
C72 H51C 0.9800 . ?
C73 C75 1.507(10) . ?
C73 C74 1.537(8) . ?
C73 H52 1.0000 . ?
C74 H53A 0.9800 . ?
C74 H53B 0.9800 . ?
C74 H53C 0.9800 . ?
C75 H54A 0.9800 . ?
C75 H54B 0.9800 . ?
C75 H54C 0.9800 . ?
C76 C81 1.366(8) . ?
C76 N6 1.409(7) . ?
C76 C77 1.469(7) . ?
C77 C78 1.328(9) . ?
C77 C82 1.543(9) . ?
C78 C79 1.364(10) . ?
C78 H55 0.9500 . ?
C79 C80 1.425(9) . ?
C79 H56 0.9500 . ?
C80 C81 1.373(8) . ?
C80 H57 0.9500 . ?
C81 C85 1.544(9) . ?
C82 C83 1.539(9) . ?
C82 C84 1.574(9) . ?
C82 H58 1.0000 . ?
C83 H59A 0.9800 . ?
C83 H59B 0.9800 . ?
C83 H59C 0.9800 . ?
C84 H60A 0.9800 . ?
C84 H60B 0.9800 . ?
C84 H60C 0.9800 . ?
C85 C86 1.484(10) . ?
C85 C87 1.570(9) . ?
C85 H61 1.0000 . ?
C86 H62A 0.9800 . ?
C86 H62B 0.9800 . ?
C86 H62C 0.9800 . ?
C87 H63A 0.9800 . ?
C87 H63B 0.9800 . ?
C87 H63C 0.9800 . ?
C88 C89 1.350(8) . ?
C88 N7 1.372(7) . ?
C88 C91 1.495(8) . ?
C89 C90 1.345(9) . ?
C89 H64 0.9500 . ?
C90 N8 1.378(7) . ?
C90 C92 1.502(8) . ?
C91 H65A 0.9800 . ?
C91 H65B 0.9800 . ?
C91 H65C 0.9800 . ?
C92 H66A 0.9800 . ?
C92 H66B 0.9800 . ?
C92 H66C 0.9800 . ?
C93 C94 1.373(8) . ?
C93 N8 1.418(7) . ?
C93 C98 1.439(7) . ?
C94 C95 1.383(8) . ?
C94 C99 1.550(8) . ?
C95 C96 1.436(9) . ?
C95 H67 0.9500 . ?
C96 C97 1.365(10) . ?
C96 H68 0.9500 . ?
C97 C98 1.358(9) . ?
C97 H69 0.9500 . ?
C98 C102 1.548(8) . ?
C99 C100 1.471(10) . ?
C99 C101 1.558(9) . ?
C99 H70 1.0000 . ?
C100 H71A 0.9800 . ?
C100 H71B 0.9800 . ?
C100 H71C 0.9800 . ?
C101 H72A 0.9800 . ?
C101 H72B 0.9800 . ?
C101 H72C 0.9800 . ?
C102 C103 1.530(10) . ?
C102 C104 1.544(9) . ?
C102 H73 1.0000 . ?
C103 H74A 0.9800 . ?
C103 H74B 0.9800 . ?
C103 H74C 0.9800 . ?
C104 H75A 0.9800 . ?
C104 H75B 0.9800 . ?
C104 H75C 0.9800 . ?
C105 N7 1.398(7) . ?
C105 C110 1.425(7) . ?
C105 C106 1.431(7) . ?
C106 C107 1.346(9) . ?
C106 C111 1.529(8) . ?
C107 C108 1.419(10) . ?
C107 H76 0.9500 . ?
C108 C109 1.403(10) . ?
C108 H77 0.9500 . ?
C109 C110 1.349(8) . ?
C109 H78 0.9500 . ?
C110 C114 1.557(8) . ?
C111 C112 1.493(9) . ?
C111 C113 1.538(9) . ?
C111 H79 1.0000 . ?
C112 H80A 0.9800 . ?
C112 H80B 0.9800 . ?
C112 H80C 0.9800 . ?
C113 H81A 0.9800 . ?
C113 H81B 0.9800 . ?
C113 H81C 0.9800 . ?
C114 C116 1.534(9) . ?
C114 C115 1.543(9) . ?
C114 H82 1.0000 . ?
C115 H83A 0.9800 . ?
C115 H83B 0.9800 . ?
C115 H83C 0.9800 . ?
C116 H84A 0.9800 . ?
C116 H84B 0.9800 . ?
C116 H84C 0.9800 . ?
N1 Ga2B 1.919(9) . ?
N1 Ga1A 1.994(5) . ?
N2 Ga2B 1.891(9) . ?
N2 Ga1A 1.992(5) . ?
N3 Ga2A 1.990(4) . ?
N3 Ga1B 2.058(9) . ?
N4 Ga2A 1.976(4) . ?
N4 Ga1B 2.070(9) . ?
N5 Ga4B 1.983(5) . ?
N5 Ga3A 2.010(5) . ?
N6 Ga4B 1.980(5) . ?
N6 Ga3A 2.023(5) . ?
N7 Ga4A 1.991(5) . ?
N7 Ga3B 2.022(6) . ?
N8 Ga4A 1.975(5) . ?
N8 Ga3B 2.038(6) . ?
Ga1A As1A 2.4434(10) . ?
Ga1A H1GA 1.5507(15) . ?
Ga2A As1A 2.4263(11) . ?
Ga2A H2GA 1.551(2) . ?
As1A H1AA 1.405(11) . ?
As1A H1AB 1.405(12) . ?
As1B Ga2B 2.443(10) . ?
As1B Ga1B 2.457(10) . ?
As1B H1AC 1.405(12) . ?
As1B H1AD 1.405(12) . ?
Ga1B H1GB 1.551(2) . ?
Ga2B H2GB 1.551(2) . ?
Ga3A As2A 2.4409(12) . ?
Ga3A H3GA 1.551(2) . ?
Ga4A As2A 2.4302(12) . ?
Ga4A H4GA 1.551(2) . ?
As2A H2AA 1.405(12) . ?
As2A H2AB 1.405(11) . ?
Ga3B As2B 2.446(3) . ?
Ga3B H3GB 1.551(2) . ?
Ga4B As2B 2.429(3) . ?
Ga4B H4GB 1.551(2) . ?
As2B H2AC 1.405(12) . ?
As2B H2AD 1.405(12) . ?

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
N1 C1 C2 126.1(5) . . ?
N1 C1 C4 122.3(4) . . ?
C2 C1 C4 111.5(5) . . ?
C1 C2 C3 123.1(5) . . ?
C1 C2 H1 118.5 . . ?
C3 C2 H1 118.5 . . ?
N2 C3 C2 125.2(5) . . ?
N2 C3 C5 122.9(4) . . ?
C2 C3 C5 112.0(5) . . ?
C1 C4 H2A 109.5 . . ?
C1 C4 H2B 109.5 . . ?
H2A C4 H2B 109.5 . . ?
C1 C4 H2C 109.5 . . ?
H2A C4 H2C 109.5 . . ?
H2B C4 H2C 109.5 . . ?
C3 C5 H3A 109.5 . . ?
C3 C5 H3B 109.5 . . ?
H3A C5 H3B 109.5 . . ?
C3 C5 H3C 109.5 . . ?
H3A C5 H3C 109.5 . . ?
H3B C5 H3C 109.5 . . ?
C11 C6 C7 124.5(5) . . ?
C11 C6 N1 117.4(5) . . ?
C7 C6 N1 118.1(5) . . ?
C6 C7 C8 117.0(5) . . ?
C6 C7 C12 124.9(5) . . ?
C8 C7 C12 118.2(5) . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H4 119.5 . . ?
C7 C8 H4 119.5 . . ?
C8 C9 C10 121.0(6) . . ?
C8 C9 H5 119.5 . . ?
C10 C9 H5 119.5 . . ?
C9 C10 C11 122.6(6) . . ?
C9 C10 H6 118.7 . . ?
C11 C10 H6 118.7 . . ?
C6 C11 C10 113.8(5) . . ?
C6 C11 C15 125.8(5) . . ?
C10 C11 C15 120.4(5) . . ?
C7 C12 C13 111.2(5) . . ?
C7 C12 C14 112.2(5) . . ?
C13 C12 C14 108.5(5) . . ?
C7 C12 H7 108.3 . . ?
C13 C12 H7 108.3 . . ?
C14 C12 H7 108.3 . . ?
C12 C13 H8A 109.5 . . ?
C12 C13 H8B 109.5 . . ?
H8A C13 H8B 109.5 . . ?
C12 C13 H8C 109.5 . . ?
H8A C13 H8C 109.5 . . ?
H8B C13 H8C 109.5 . . ?
C12 C14 H9A 109.5 . . ?
C12 C14 H9B 109.5 . . ?
H9A C14 H9B 109.5 . . ?
C12 C14 H9C 109.5 . . ?
H9A C14 H9C 109.5 . . ?
H9B C14 H9C 109.5 . . ?
C11 C15 C16 114.0(5) . . ?
C11 C15 C17 111.3(5) . . ?
C16 C15 C17 112.3(6) . . ?
C11 C15 H10 106.2 . . ?
C16 C15 H10 106.2 . . ?
C17 C15 H10 106.2 . . ?
C15 C16 H11A 109.5 . . ?
C15 C16 H11B 109.5 . . ?
H11A C16 H11B 109.5 . . ?
C15 C16 H11C 109.5 . . ?
H11A C16 H11C 109.5 . . ?
H11B C16 H11C 109.5 . . ?
C15 C17 H12A 109.5 . . ?
C15 C17 H12B 109.5 . . ?
H12A C17 H12B 109.5 . . ?
C15 C17 H12C 109.5 . . ?
H12A C17 H12C 109.5 . . ?
H12B C17 H12C 109.5 . . ?
C23 C18 C19 124.1(4) . . ?
C23 C18 N2 119.0(4) . . ?
C19 C18 N2 116.8(4) . . ?
C20 C19 C18 115.1(5) . . ?
C20 C19 C24 120.8(5) . . ?
C18 C19 C24 124.1(4) . . ?
C21 C20 C19 123.0(5) . . ?
C21 C20 H13 118.5 . . ?
C19 C20 H13 118.5 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H14 119.9 . . ?
C22 C21 H14 119.9 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H15 119.8 . . ?
C23 C22 H15 119.8 . . ?
C18 C23 C22 117.0(5) . . ?
C18 C23 C27 125.6(5) . . ?
C22 C23 C27 117.3(5) . . ?
C26 C24 C19 114.8(6) . . ?
C26 C24 C25 108.4(5) . . ?
C19 C24 C25 109.6(5) . . ?
C26 C24 H16 107.9 . . ?
C19 C24 H16 107.9 . . ?
C25 C24 H16 107.9 . . ?
C24 C25 H17A 109.5 . . ?
C24 C25 H17B 109.5 . . ?
H17A C25 H17B 109.5 . . ?
C24 C25 H17C 109.5 . . ?
H17A C25 H17C 109.5 . . ?
H17B C25 H17C 109.5 . . ?
C24 C26 H18A 109.5 . . ?
C24 C26 H18B 109.5 . . ?
H18A C26 H18B 109.5 . . ?
C24 C26 H18C 109.5 . . ?
H18A C26 H18C 109.5 . . ?
H18B C26 H18C 109.5 . . ?
C29 C27 C23 112.8(6) . . ?
C29 C27 C28 112.4(6) . . ?
C23 C27 C28 114.6(5) . . ?
C29 C27 H19 105.3 . . ?
C23 C27 H19 105.3 . . ?
C28 C27 H19 105.3 . . ?
C27 C28 H20A 109.5 . . ?
C27 C28 H20B 109.5 . . ?
H20A C28 H20B 109.5 . . ?
C27 C28 H20C 109.5 . . ?
H20A C28 H20C 109.5 . . ?
H20B C28 H20C 109.5 . . ?
C27 C29 H21A 109.5 . . ?
C27 C29 H21B 109.5 . . ?
H21A C29 H21B 109.5 . . ?
C27 C29 H21C 109.5 . . ?
H21A C29 H21C 109.5 . . ?
H21B C29 H21C 109.5 . . ?
N3 C30 C31 124.3(5) . . ?
N3 C30 C33 122.3(5) . . ?
C31 C30 C33 113.3(5) . . ?
C32 C31 C30 123.5(5) . . ?
C32 C31 H22 118.3 . . ?
C30 C31 H22 118.3 . . ?
N4 C32 C31 124.5(5) . . ?
N4 C32 C34 122.7(4) . . ?
C31 C32 C34 112.7(5) . . ?
C30 C33 H23A 109.5 . . ?
C30 C33 H23B 109.5 . . ?
H23A C33 H23B 109.5 . . ?
C30 C33 H23C 109.5 . . ?
H23A C33 H23C 109.5 . . ?
H23B C33 H23C 109.5 . . ?
C32 C34 H24A 109.5 . . ?
C32 C34 H24B 109.5 . . ?
H24A C34 H24B 109.5 . . ?
C32 C34 H24C 109.5 . . ?
H24A C34 H24C 109.5 . . ?
H24B C34 H24C 109.5 . . ?
C36 C35 C40 123.9(5) . . ?
C36 C35 N3 118.0(5) . . ?
C40 C35 N3 118.1(5) . . ?
C35 C36 C37 117.9(5) . . ?
C35 C36 C41 123.4(5) . . ?
C37 C36 C41 118.7(5) . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 H25 120.4 . . ?
C36 C37 H25 120.4 . . ?
C37 C38 C39 122.4(6) . . ?
C37 C38 H26 118.8 . . ?
C39 C38 H26 118.8 . . ?
C38 C39 C40 121.5(6) . . ?
C38 C39 H27 119.2 . . ?
C40 C39 H27 119.2 . . ?
C35 C40 C39 115.0(6) . . ?
C35 C40 C44 123.9(5) . . ?
C39 C40 C44 121.1(5) . . ?
C42 C41 C36 112.1(5) . . ?
C42 C41 C43 111.7(5) . . ?
C36 C41 C43 112.7(5) . . ?
C42 C41 H28 106.6 . . ?
C36 C41 H28 106.6 . . ?
C43 C41 H28 106.6 . . ?
C41 C42 H29A 109.5 . . ?
C41 C42 H29B 109.5 . . ?
H29A C42 H29B 109.5 . . ?
C41 C42 H29C 109.5 . . ?
H29A C42 H29C 109.5 . . ?
H29B C42 H29C 109.5 . . ?
C41 C43 H30A 109.5 . . ?
C41 C43 H30B 109.5 . . ?
H30A C43 H30B 109.5 . . ?
C41 C43 H30C 109.5 . . ?
H30A C43 H30C 109.5 . . ?
H30B C43 H30C 109.5 . . ?
C40 C44 C46 112.5(6) . . ?
C40 C44 C45 112.6(6) . . ?
C46 C44 C45 110.4(6) . . ?
C40 C44 H31 107.0 . . ?
C46 C44 H31 107.0 . . ?
C45 C44 H31 107.0 . . ?
C44 C45 H32A 109.5 . . ?
C44 C45 H32B 109.5 . . ?
H32A C45 H32B 109.5 . . ?
C44 C45 H32C 109.5 . . ?
H32A C45 H32C 109.5 . . ?
H32B C45 H32C 109.5 . . ?
C44 C46 H33A 109.5 . . ?
C44 C46 H33B 109.5 . . ?
H33A C46 H33B 109.5 . . ?
C44 C46 H33C 109.5 . . ?
H33A C46 H33C 109.5 . . ?
H33B C46 H33C 109.5 . . ?
C52 C47 C48 123.8(4) . . ?
C52 C47 N4 119.9(4) . . ?
C48 C47 N4 116.3(5) . . ?
C49 C48 C47 115.5(5) . . ?
C49 C48 C53 121.2(5) . . ?
C47 C48 C53 123.3(4) . . ?
C50 C49 C48 122.6(5) . . ?
C50 C49 H34 118.7 . . ?
C48 C49 H34 118.7 . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 H35 119.8 . . ?
C51 C50 H35 119.8 . . ?
C50 C51 C52 121.8(5) . . ?
C50 C51 H36 119.1 . . ?
C52 C51 H36 119.1 . . ?
C47 C52 C51 115.7(5) . . ?
C47 C52 C56 123.4(5) . . ?
C51 C52 C56 120.9(5) . . ?
C48 C53 C55 115.7(5) . . ?
C48 C53 C54 108.8(5) . . ?
C55 C53 C54 110.2(5) . . ?
C48 C53 H37 107.3 . . ?
C55 C53 H37 107.3 . . ?
C54 C53 H37 107.3 . . ?
C53 C54 H38A 109.5 . . ?
C53 C54 H38B 109.5 . . ?
H38A C54 H38B 109.5 . . ?
C53 C54 H38C 109.5 . . ?
H38A C54 H38C 109.5 . . ?
H38B C54 H38C 109.5 . . ?
C53 C55 H39A 109.5 . . ?
C53 C55 H39B 109.5 . . ?
H39A C55 H39B 109.5 . . ?
C53 C55 H39C 109.5 . . ?
H39A C55 H39C 109.5 . . ?
H39B C55 H39C 109.5 . . ?
C52 C56 C57 114.5(6) . . ?
C52 C56 C58 111.3(6) . . ?
C57 C56 C58 111.6(6) . . ?
C52 C56 H40 106.2 . . ?
C57 C56 H40 106.2 . . ?
C58 C56 H40 106.2 . . ?
C56 C57 H41A 109.5 . . ?
C56 C57 H41B 109.5 . . ?
H41A C57 H41B 109.5 . . ?
C56 C57 H41C 109.5 . . ?
H41A C57 H41C 109.5 . . ?
H41B C57 H41C 109.5 . . ?
C56 C58 H42A 109.5 . . ?
C56 C58 H42B 109.5 . . ?
H42A C58 H42B 109.5 . . ?
C56 C58 H42C 109.5 . . ?
H42A C58 H42C 109.5 . . ?
H42B C58 H42C 109.5 . . ?
C60 C59 N5 122.5(5) . . ?
C60 C59 C62 119.5(5) . . ?
N5 C59 C62 117.9(5) . . ?
C59 C60 C61 132.4(6) . . ?
C59 C60 H43 113.8 . . ?
C61 C60 H43 113.8 . . ?
C60 C61 N6 123.5(5) . . ?
C60 C61 C63 118.8(5) . . ?
N6 C61 C63 117.5(6) . . ?
C59 C62 H44A 109.5 . . ?
C59 C62 H44B 109.5 . . ?
H44A C62 H44B 109.5 . . ?
C59 C62 H44C 109.5 . . ?
H44A C62 H44C 109.5 . . ?
H44B C62 H44C 109.5 . . ?
C61 C63 H45A 109.5 . . ?
C61 C63 H45B 109.5 . . ?
H45A C63 H45B 109.5 . . ?
C61 C63 H45C 109.5 . . ?
H45A C63 H45C 109.5 . . ?
H45B C63 H45C 109.5 . . ?
N5 C64 C69 121.7(5) . . ?
N5 C64 C65 120.5(5) . . ?
C69 C64 C65 117.9(5) . . ?
C66 C65 C64 121.9(5) . . ?
C66 C65 C70 119.7(5) . . ?
C64 C65 C70 118.4(5) . . ?
C65 C66 C67 121.0(5) . . ?
C65 C66 H46 119.5 . . ?
C67 C66 H46 119.5 . . ?
C66 C67 C68 118.3(6) . . ?
C66 C67 H47 120.8 . . ?
C68 C67 H47 120.8 . . ?
C69 C68 C67 121.6(6) . . ?
C69 C68 H48 119.2 . . ?
C67 C68 H48 119.2 . . ?
C68 C69 C64 119.3(5) . . ?
C68 C69 C73 120.3(5) . . ?
C64 C69 C73 120.4(5) . . ?
C72 C70 C71 108.5(5) . . ?
C72 C70 C65 111.3(5) . . ?
C71 C70 C65 109.7(5) . . ?
C72 C70 H49 109.1 . . ?
C71 C70 H49 109.1 . . ?
C65 C70 H49 109.1 . . ?
C70 C71 H50A 109.5 . . ?
C70 C71 H50B 109.5 . . ?
H50A C71 H50B 109.5 . . ?
C70 C71 H50C 109.5 . . ?
H50A C71 H50C 109.5 . . ?
H50B C71 H50C 109.5 . . ?
C70 C72 H51A 109.5 . . ?
C70 C72 H51B 109.5 . . ?
H51A C72 H51B 109.5 . . ?
C70 C72 H51C 109.5 . . ?
H51A C72 H51C 109.5 . . ?
H51B C72 H51C 109.5 . . ?
C75 C73 C69 112.0(6) . . ?
C75 C73 C74 109.1(6) . . ?
C69 C73 C74 108.5(5) . . ?
C75 C73 H52 109.1 . . ?
C69 C73 H52 109.1 . . ?
C74 C73 H52 109.1 . . ?
C73 C74 H53A 109.5 . . ?
C73 C74 H53B 109.5 . . ?
H53A C74 H53B 109.5 . . ?
C73 C74 H53C 109.5 . . ?
H53A C74 H53C 109.5 . . ?
H53B C74 H53C 109.5 . . ?
C73 C75 H54A 109.5 . . ?
C73 C75 H54B 109.5 . . ?
H54A C75 H54B 109.5 . . ?
C73 C75 H54C 109.5 . . ?
H54A C75 H54C 109.5 . . ?
H54B C75 H54C 109.5 . . ?
C81 C76 N6 122.6(4) . . ?
C81 C76 C77 118.8(5) . . ?
N6 C76 C77 118.5(5) . . ?
C78 C77 C76 119.2(6) . . ?
C78 C77 C82 122.4(6) . . ?
C76 C77 C82 118.4(5) . . ?
C77 C78 C79 122.1(6) . . ?
C77 C78 H55 119.0 . . ?
C79 C78 H55 119.0 . . ?
C78 C79 C80 119.5(6) . . ?
C78 C79 H56 120.3 . . ?
C80 C79 H56 120.3 . . ?
C81 C80 C79 119.7(6) . . ?
C81 C80 H57 120.1 . . ?
C79 C80 H57 120.1 . . ?
C76 C81 C80 120.5(5) . . ?
C76 C81 C85 121.6(5) . . ?
C80 C81 C85 117.9(5) . . ?
C83 C82 C77 109.7(6) . . ?
C83 C82 C84 109.5(5) . . ?
C77 C82 C84 108.1(6) . . ?
C83 C82 H58 109.8 . . ?
C77 C82 H58 109.8 . . ?
C84 C82 H58 109.8 . . ?
C82 C83 H59A 109.5 . . ?
C82 C83 H59B 109.5 . . ?
H59A C83 H59B 109.5 . . ?
C82 C83 H59C 109.5 . . ?
H59A C83 H59C 109.5 . . ?
H59B C83 H59C 109.5 . . ?
C82 C84 H60A 109.5 . . ?
C82 C84 H60B 109.5 . . ?
H60A C84 H60B 109.5 . . ?
C82 C84 H60C 109.5 . . ?
H60A C84 H60C 109.5 . . ?
H60B C84 H60C 109.5 . . ?
C86 C85 C81 110.9(5) . . ?
C86 C85 C87 108.3(6) . . ?
C81 C85 C87 110.1(5) . . ?
C86 C85 H61 109.2 . . ?
C81 C85 H61 109.2 . . ?
C87 C85 H61 109.2 . . ?
C85 C86 H62A 109.5 . . ?
C85 C86 H62B 109.5 . . ?
H62A C86 H62B 109.5 . . ?
C85 C86 H62C 109.5 . . ?
H62A C86 H62C 109.5 . . ?
H62B C86 H62C 109.5 . . ?
C85 C87 H63A 109.5 . . ?
C85 C87 H63B 109.5 . . ?
H63A C87 H63B 109.5 . . ?
C85 C87 H63C 109.5 . . ?
H63A C87 H63C 109.5 . . ?
H63B C87 H63C 109.5 . . ?
C89 C88 N7 122.3(5) . . ?
C89 C88 C91 120.2(5) . . ?
N7 C88 C91 117.4(5) . . ?
C90 C89 C88 132.6(6) . . ?
C90 C89 H64 113.7 . . ?
C88 C89 H64 113.7 . . ?
C89 C90 N8 122.0(5) . . ?
C89 C90 C92 120.2(5) . . ?
N8 C90 C92 117.7(5) . . ?
C88 C91 H65A 109.5 . . ?
C88 C91 H65B 109.5 . . ?
H65A C91 H65B 109.5 . . ?
C88 C91 H65C 109.5 . . ?
H65A C91 H65C 109.5 . . ?
H65B C91 H65C 109.5 . . ?
C90 C92 H66A 109.5 . . ?
C90 C92 H66B 109.5 . . ?
H66A C92 H66B 109.5 . . ?
C90 C92 H66C 109.5 . . ?
H66A C92 H66C 109.5 . . ?
H66B C92 H66C 109.5 . . ?
C94 C93 N8 121.9(4) . . ?
C94 C93 C98 119.5(5) . . ?
N8 C93 C98 118.6(5) . . ?
C93 C94 C95 120.1(5) . . ?
C93 C94 C99 121.3(5) . . ?
C95 C94 C99 118.5(5) . . ?
C94 C95 C96 119.6(5) . . ?
C94 C95 H67 120.2 . . ?
C96 C95 H67 120.2 . . ?
C97 C96 C95 119.4(6) . . ?
C97 C96 H68 120.3 . . ?
C95 C96 H68 120.3 . . ?
C98 C97 C96 121.2(6) . . ?
C98 C97 H69 119.4 . . ?
C96 C97 H69 119.4 . . ?
C97 C98 C93 119.9(5) . . ?
C97 C98 C102 121.0(5) . . ?
C93 C98 C102 119.1(5) . . ?
C100 C99 C94 110.4(5) . . ?
C100 C99 C101 109.6(6) . . ?
C94 C99 C101 109.7(5) . . ?
C100 C99 H70 109.0 . . ?
C94 C99 H70 109.0 . . ?
C101 C99 H70 109.0 . . ?
C99 C100 H71A 109.5 . . ?
C99 C100 H71B 109.5 . . ?
H71A C100 H71B 109.5 . . ?
C99 C100 H71C 109.5 . . ?
H71A C100 H71C 109.5 . . ?
H71B C100 H71C 109.5 . . ?
C99 C101 H72A 109.5 . . ?
C99 C101 H72B 109.5 . . ?
H72A C101 H72B 109.5 . . ?
C99 C101 H72C 109.5 . . ?
H72A C101 H72C 109.5 . . ?
H72B C101 H72C 109.5 . . ?
C103 C102 C104 109.7(6) . . ?
C103 C102 C98 109.9(6) . . ?
C104 C102 C98 110.6(5) . . ?
C103 C102 H73 108.9 . . ?
C104 C102 H73 108.9 . . ?
C98 C102 H73 108.9 . . ?
C102 C103 H74A 109.5 . . ?
C102 C103 H74B 109.5 . . ?
H74A C103 H74B 109.5 . . ?
C102 C103 H74C 109.5 . . ?
H74A C103 H74C 109.5 . . ?
H74B C103 H74C 109.5 . . ?
C102 C104 H75A 109.5 . . ?
C102 C104 H75B 109.5 . . ?
H75A C104 H75B 109.5 . . ?
C102 C104 H75C 109.5 . . ?
H75A C104 H75C 109.5 . . ?
H75B C104 H75C 109.5 . . ?
N7 C105 C110 120.4(5) . . ?
N7 C105 C106 121.4(4) . . ?
C110 C105 C106 118.2(5) . . ?
C107 C106 C105 119.2(5) . . ?
C107 C106 C111 120.9(5) . . ?
C105 C106 C111 119.9(5) . . ?
C106 C107 C108 122.7(6) . . ?
C106 C107 H76 118.7 . . ?
C108 C107 H76 118.7 . . ?
C109 C108 C107 117.6(6) . . ?
C109 C108 H77 121.2 . . ?
C107 C108 H77 121.2 . . ?
C110 C109 C108 121.3(6) . . ?
C110 C109 H78 119.3 . . ?
C108 C109 H78 119.3 . . ?
C109 C110 C105 121.0(5) . . ?
C109 C110 C114 119.4(5) . . ?
C105 C110 C114 119.6(5) . . ?
C112 C111 C106 111.5(5) . . ?
C112 C111 C113 110.9(5) . . ?
C106 C111 C113 108.2(5) . . ?
C112 C111 H79 108.7 . . ?
C106 C111 H79 108.7 . . ?
C113 C111 H79 108.7 . . ?
C111 C112 H80A 109.5 . . ?
C111 C112 H80B 109.5 . . ?
H80A C112 H80B 109.5 . . ?
C111 C112 H80C 109.5 . . ?
H80A C112 H80C 109.5 . . ?
H80B C112 H80C 109.5 . . ?
C111 C113 H81A 109.5 . . ?
C111 C113 H81B 109.5 . . ?
H81A C113 H81B 109.5 . . ?
C111 C113 H81C 109.5 . . ?
H81A C113 H81C 109.5 . . ?
H81B C113 H81C 109.5 . . ?
C116 C114 C115 109.8(5) . . ?
C116 C114 C110 109.9(6) . . ?
C115 C114 C110 111.0(5) . . ?
C116 C114 H82 108.7 . . ?
C115 C114 H82 108.7 . . ?
C110 C114 H82 108.7 . . ?
C114 C115 H83A 109.5 . . ?
C114 C115 H83B 109.5 . . ?
H83A C115 H83B 109.5 . . ?
C114 C115 H83C 109.5 . . ?
H83A C115 H83C 109.5 . . ?
H83B C115 H83C 109.5 . . ?
C114 C116 H84A 109.5 . . ?
C114 C116 H84B 109.5 . . ?
H84A C116 H84B 109.5 . . ?
C114 C116 H84C 109.5 . . ?
H84A C116 H84C 109.5 . . ?
H84B C116 H84C 109.5 . . ?
C1 N1 C6 117.6(4) . . ?
C1 N1 Ga2B 113.7(4) . . ?
C6 N1 Ga2B 128.0(4) . . ?
C1 N1 Ga1A 124.5(4) . . ?
C6 N1 Ga1A 117.3(4) . . ?
C3 N2 C18 117.6(4) . . ?
C3 N2 Ga2B 114.9(4) . . ?
C18 N2 Ga2B 126.4(4) . . ?
C3 N2 Ga1A 125.2(4) . . ?
C18 N2 Ga1A 116.8(4) . . ?
C30 N3 C35 116.9(4) . . ?
C30 N3 Ga2A 118.3(3) . . ?
C35 N3 Ga2A 123.9(4) . . ?
C30 N3 Ga1B 128.2(4) . . ?
C35 N3 Ga1B 114.5(4) . . ?
C32 N4 C47 117.4(4) . . ?
C32 N4 Ga2A 119.1(4) . . ?
C47 N4 Ga2A 122.9(4) . . ?
C32 N4 Ga1B 128.1(4) . . ?
C47 N4 Ga1B 113.9(4) . . ?
C59 N5 C64 118.9(5) . . ?
C59 N5 Ga4B 112.8(4) . . ?
C64 N5 Ga4B 126.9(4) . . ?
C59 N5 Ga3A 123.4(4) . . ?
C64 N5 Ga3A 117.3(4) . . ?
C61 N6 C76 119.7(5) . . ?
C61 N6 Ga4B 111.7(4) . . ?
C76 N6 Ga4B 125.7(4) . . ?
C61 N6 Ga3A 122.2(4) . . ?
C76 N6 Ga3A 118.1(3) . . ?
C88 N7 C105 118.8(5) . . ?
C88 N7 Ga4A 114.7(4) . . ?
C105 N7 Ga4A 125.4(4) . . ?
C88 N7 Ga3B 124.8(4) . . ?
C105 N7 Ga3B 115.8(3) . . ?
C90 N8 C93 118.5(5) . . ?
C90 N8 Ga4A 114.9(4) . . ?
C93 N8 Ga4A 124.5(4) . . ?
C90 N8 Ga3B 124.5(4) . . ?
C93 N8 Ga3B 116.8(4) . . ?
N2 Ga1A N1 93.3(2) . . ?
N2 Ga1A As1A 111.33(15) . . ?
N1 Ga1A As1A 115.55(15) . . ?
N2 Ga1A H1GA 110.7(11) . . ?
N1 Ga1A H1GA 107.7(11) . . ?
As1A Ga1A H1GA 116.0(10) . . ?
N4 Ga2A N3 92.95(19) . . ?
N4 Ga2A As1A 111.39(15) . . ?
N3 Ga2A As1A 116.00(15) . . ?
N4 Ga2A H2GA 105.0(12) . . ?
N3 Ga2A H2GA 99.4(11) . . ?
As1A Ga2A H2GA 126.5(10) . . ?
Ga2A As1A Ga1A 97.56(4) . . ?
Ga2A As1A H1AA 89.1(7) . . ?
Ga1A As1A H1AA 88.4(7) . . ?
Ga2A As1A H1AB 89.0(7) . . ?
Ga1A As1A H1AB 88.4(7) . . ?
H1AA As1A H1AB 176.0(18) . . ?
Ga2B As1B Ga1B 97.5(3) . . ?
Ga2B As1B H1AC 88.4(8) . . ?
Ga1B As1B H1AC 87.8(9) . . ?
Ga2B As1B H1AD 88.4(8) . . ?
Ga1B As1B H1AD 87.9(9) . . ?
H1AC As1B H1AD 174(2) . . ?
N3 Ga1B N4 88.3(4) . . ?
N3 Ga1B As1B 117.6(4) . . ?
N4 Ga1B As1B 112.2(4) . . ?
N3 Ga1B H1GB 111.9(19) . . ?
N4 Ga1B H1GB 102.0(17) . . ?
As1B Ga1B H1GB 119.2(17) . . ?
N2 Ga2B N1 99.0(4) . . ?
N2 Ga2B As1B 108.9(4) . . ?
N1 Ga2B As1B 113.9(4) . . ?
N2 Ga2B H2GB 105.9(17) . . ?
N1 Ga2B H2GB 103.4(18) . . ?
As1B Ga2B H2GB 122.9(17) . . ?
N5 Ga3A N6 93.5(2) . . ?
N5 Ga3A As2A 115.57(15) . . ?
N6 Ga3A As2A 111.59(15) . . ?
N5 Ga3A H3GA 102.6(13) . . ?
N6 Ga3A H3GA 106.8(12) . . ?
As2A Ga3A H3GA 122.6(12) . . ?
N8 Ga4A N7 94.3(2) . . ?
N8 Ga4A As2A 109.55(16) . . ?
N7 Ga4A As2A 114.48(14) . . ?
N8 Ga4A H4GA 105.4(13) . . ?
N7 Ga4A H4GA 108.8(12) . . ?
As2A Ga4A H4GA 120.6(12) . . ?
Ga4A As2A Ga3A 97.38(4) . . ?
Ga4A As2A H2AA 88.9(7) . . ?
Ga3A As2A H2AA 88.5(8) . . ?
Ga4A As2A H2AB 88.9(7) . . ?
Ga3A As2A H2AB 88.5(8) . . ?
H2AA As2A H2AB 176.0(19) . . ?
N7 Ga3B N8 91.5(2) . . ?
N7 Ga3B As2B 115.61(18) . . ?
N8 Ga3B As2B 110.53(18) . . ?
N7 Ga3B H3GB 116.7(17) . . ?
N8 Ga3B H3GB 103.7(16) . . ?
As2B Ga3B H3GB 115.1(15) . . ?
N6 Ga4B N5 95.6(2) . . ?
N6 Ga4B As2B 107.46(18) . . ?
N5 Ga4B As2B 113.03(19) . . ?
N6 Ga4B H4GB 106.6(16) . . ?
N5 Ga4B H4GB 102.4(17) . . ?
As2B Ga4B H4GB 127.1(15) . . ?
Ga4B As2B Ga3B 97.63(11) . . ?
Ga4B As2B H2AC 89.0(8) . . ?
Ga3B As2B H2AC 88.4(8) . . ?
Ga4B As2B H2AD 89.0(8) . . ?
Ga3B As2B H2AD 88.2(8) . . ?
H2AC As2B H2AD 175.7(19) . . ?

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 C1 C2 C3 15.2(9) . . . . ?
C4 C1 C2 C3 -161.3(5) . . . . ?
C1 C2 C3 N2 -15.6(9) . . . . ?
C1 C2 C3 C5 164.0(5) . . . . ?
C11 C6 C7 C8 -1.2(8) . . . . ?
N1 C6 C7 C8 179.2(5) . . . . ?
C11 C6 C7 C12 179.1(6) . . . . ?
N1 C6 C7 C12 -0.5(8) . . . . ?
C6 C7 C8 C9 1.6(9) . . . . ?
C12 C7 C8 C9 -178.7(6) . . . . ?
C7 C8 C9 C10 -1.4(10) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C7 C6 C11 C10 0.5(8) . . . . ?
N1 C6 C11 C10 -179.9(5) . . . . ?
C7 C6 C11 C15 178.6(6) . . . . ?
N1 C6 C11 C15 -1.8(8) . . . . ?
C9 C10 C11 C6 -0.2(8) . . . . ?
C9 C10 C11 C15 -178.4(6) . . . . ?
C6 C7 C12 C13 -123.7(6) . . . . ?
C8 C7 C12 C13 56.6(7) . . . . ?
C6 C7 C12 C14 114.6(6) . . . . ?
C8 C7 C12 C14 -65.1(7) . . . . ?
C6 C11 C15 C16 125.6(7) . . . . ?
C10 C11 C15 C16 -56.5(7) . . . . ?
C6 C11 C15 C17 -106.1(7) . . . . ?
C10 C11 C15 C17 71.8(7) . . . . ?
C23 C18 C19 C20 2.9(8) . . . . ?
N2 C18 C19 C20 -175.1(5) . . . . ?
C23 C18 C19 C24 -179.2(6) . . . . ?
N2 C18 C19 C24 2.9(8) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C24 C19 C20 C21 -177.6(7) . . . . ?
C19 C20 C21 C22 -1.9(11) . . . . ?
C20 C21 C22 C23 0.4(11) . . . . ?
C19 C18 C23 C22 -4.2(8) . . . . ?
N2 C18 C23 C22 173.7(5) . . . . ?
C19 C18 C23 C27 177.6(5) . . . . ?
N2 C18 C23 C27 -4.4(9) . . . . ?
C21 C22 C23 C18 2.5(9) . . . . ?
C21 C22 C23 C27 -179.2(6) . . . . ?
C20 C19 C24 C26 59.3(7) . . . . ?
C18 C19 C24 C26 -118.5(6) . . . . ?
C20 C19 C24 C25 -62.9(7) . . . . ?
C18 C19 C24 C25 119.2(6) . . . . ?
C18 C23 C27 C29 99.4(7) . . . . ?
C22 C23 C27 C29 -78.8(8) . . . . ?
C18 C23 C27 C28 -130.4(7) . . . . ?
C22 C23 C27 C28 51.5(8) . . . . ?
N3 C30 C31 C32 -16.7(9) . . . . ?
C33 C30 C31 C32 160.6(5) . . . . ?
C30 C31 C32 N4 18.3(9) . . . . ?
C30 C31 C32 C34 -162.2(5) . . . . ?
C40 C35 C36 C37 1.5(9) . . . . ?
N3 C35 C36 C37 -178.8(5) . . . . ?
C40 C35 C36 C41 -178.6(6) . . . . ?
N3 C35 C36 C41 1.1(8) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
C41 C36 C37 C38 179.6(6) . . . . ?
C36 C37 C38 C39 -0.9(10) . . . . ?
C37 C38 C39 C40 1.3(11) . . . . ?
C36 C35 C40 C39 -1.1(9) . . . . ?
N3 C35 C40 C39 179.2(5) . . . . ?
C36 C35 C40 C44 -179.6(6) . . . . ?
N3 C35 C40 C44 0.7(9) . . . . ?
C38 C39 C40 C35 -0.3(9) . . . . ?
C38 C39 C40 C44 178.3(6) . . . . ?
C35 C36 C41 C42 106.3(7) . . . . ?
C37 C36 C41 C42 -73.8(7) . . . . ?
C35 C36 C41 C43 -126.6(6) . . . . ?
C37 C36 C41 C43 53.3(8) . . . . ?
C35 C40 C44 C46 -122.4(7) . . . . ?
C39 C40 C44 C46 59.1(7) . . . . ?
C35 C40 C44 C45 112.0(7) . . . . ?
C39 C40 C44 C45 -66.5(8) . . . . ?
C52 C47 C48 C49 -5.0(8) . . . . ?
N4 C47 C48 C49 173.5(5) . . . . ?
C52 C47 C48 C53 176.3(5) . . . . ?
N4 C47 C48 C53 -5.3(8) . . . . ?
C47 C48 C49 C50 0.8(9) . . . . ?
C53 C48 C49 C50 179.6(6) . . . . ?
C48 C49 C50 C51 1.1(10) . . . . ?
C49 C50 C51 C52 0.7(10) . . . . ?
C48 C47 C52 C51 6.6(8) . . . . ?
N4 C47 C52 C51 -171.8(5) . . . . ?
C48 C47 C52 C56 -173.3(5) . . . . ?
N4 C47 C52 C56 8.3(8) . . . . ?
C50 C51 C52 C47 -4.4(9) . . . . ?
C50 C51 C52 C56 175.5(6) . . . . ?
C49 C48 C53 C55 -47.4(7) . . . . ?
C47 C48 C53 C55 131.2(6) . . . . ?
C49 C48 C53 C54 77.2(7) . . . . ?
C47 C48 C53 C54 -104.1(6) . . . . ?
C47 C52 C56 C57 138.2(6) . . . . ?
C51 C52 C56 C57 -41.7(8) . . . . ?
C47 C52 C56 C58 -94.0(7) . . . . ?
C51 C52 C56 C58 86.1(7) . . . . ?
N5 C59 C60 C61 14.3(11) . . . . ?
C62 C59 C60 C61 -162.2(6) . . . . ?
C59 C60 C61 N6 -12.7(11) . . . . ?
C59 C60 C61 C63 163.0(6) . . . . ?
N5 C64 C65 C66 -179.8(6) . . . . ?
C69 C64 C65 C66 -1.2(8) . . . . ?
N5 C64 C65 C70 -0.9(8) . . . . ?
C69 C64 C65 C70 177.8(5) . . . . ?
C64 C65 C66 C67 1.3(9) . . . . ?
C70 C65 C66 C67 -177.6(6) . . . . ?
C65 C66 C67 C68 -1.7(10) . . . . ?
C66 C67 C68 C69 2.2(10) . . . . ?
C67 C68 C69 C64 -2.1(10) . . . . ?
C67 C68 C69 C73 178.0(6) . . . . ?
N5 C64 C69 C68 -179.8(5) . . . . ?
C65 C64 C69 C68 1.5(8) . . . . ?
N5 C64 C69 C73 0.1(8) . . . . ?
C65 C64 C69 C73 -178.5(5) . . . . ?
C66 C65 C70 C72 67.4(7) . . . . ?
C64 C65 C70 C72 -111.6(6) . . . . ?
C66 C65 C70 C71 -52.7(8) . . . . ?
C64 C65 C70 C71 128.3(6) . . . . ?
C68 C69 C73 C75 -58.6(8) . . . . ?
C64 C69 C73 C75 121.4(6) . . . . ?
C68 C69 C73 C74 61.8(8) . . . . ?
C64 C69 C73 C74 -118.1(6) . . . . ?
C81 C76 C77 C78 -3.2(8) . . . . ?
N6 C76 C77 C78 175.2(6) . . . . ?
C81 C76 C77 C82 178.8(5) . . . . ?
N6 C76 C77 C82 -2.9(8) . . . . ?
C76 C77 C78 C79 -0.2(10) . . . . ?
C82 C77 C78 C79 177.7(6) . . . . ?
C77 C78 C79 C80 3.0(11) . . . . ?
C78 C79 C80 C81 -2.5(10) . . . . ?
N6 C76 C81 C80 -174.7(5) . . . . ?
C77 C76 C81 C80 3.6(8) . . . . ?
N6 C76 C81 C85 7.2(8) . . . . ?
C77 C76 C81 C85 -174.6(5) . . . . ?
C79 C80 C81 C76 -0.8(9) . . . . ?
C79 C80 C81 C85 177.4(6) . . . . ?
C78 C77 C82 C83 47.6(8) . . . . ?
C76 C77 C82 C83 -134.5(6) . . . . ?
C78 C77 C82 C84 -71.8(8) . . . . ?
C76 C77 C82 C84 106.2(6) . . . . ?
C76 C81 C85 C86 117.8(7) . . . . ?
C80 C81 C85 C86 -60.4(8) . . . . ?
C76 C81 C85 C87 -122.3(6) . . . . ?
C80 C81 C85 C87 59.5(8) . . . . ?
N7 C88 C89 C90 -16.4(10) . . . . ?
C91 C88 C89 C90 160.7(6) . . . . ?
C88 C89 C90 N8 15.7(11) . . . . ?
C88 C89 C90 C92 -161.3(7) . . . . ?
N8 C93 C94 C95 176.1(5) . . . . ?
C98 C93 C94 C95 -2.4(8) . . . . ?
N8 C93 C94 C99 -8.0(8) . . . . ?
C98 C93 C94 C99 173.5(5) . . . . ?
C93 C94 C95 C96 -1.9(9) . . . . ?
C99 C94 C95 C96 -177.9(6) . . . . ?
C94 C95 C96 C97 5.7(10) . . . . ?
C95 C96 C97 C98 -5.1(11) . . . . ?
C96 C97 C98 C93 0.8(10) . . . . ?
C96 C97 C98 C102 -178.2(6) . . . . ?
C94 C93 C98 C97 3.1(8) . . . . ?
N8 C93 C98 C97 -175.5(6) . . . . ?
C94 C93 C98 C102 -177.9(5) . . . . ?
N8 C93 C98 C102 3.6(8) . . . . ?
C93 C94 C99 C100 -110.3(7) . . . . ?
C95 C94 C99 C100 65.6(7) . . . . ?
C93 C94 C99 C101 128.8(6) . . . . ?
C95 C94 C99 C101 -55.2(7) . . . . ?
C97 C98 C102 C103 77.1(8) . . . . ?
C93 C98 C102 C103 -101.9(7) . . . . ?
C97 C98 C102 C104 -44.2(8) . . . . ?
C93 C98 C102 C104 136.8(6) . . . . ?
N7 C105 C106 C107 -179.6(5) . . . . ?
C110 C105 C106 C107 -1.2(8) . . . . ?
N7 C105 C106 C111 0.6(8) . . . . ?
C110 C105 C106 C111 179.0(5) . . . . ?
C105 C106 C107 C108 1.4(10) . . . . ?
C111 C106 C107 C108 -178.8(6) . . . . ?
C106 C107 C108 C109 -0.7(11) . . . . ?
C107 C108 C109 C110 -0.1(10) . . . . ?
C108 C109 C110 C105 0.2(9) . . . . ?
C108 C109 C110 C114 179.0(6) . . . . ?
N7 C105 C110 C109 178.8(5) . . . . ?
C106 C105 C110 C109 0.5(8) . . . . ?
N7 C105 C110 C114 0.0(8) . . . . ?
C106 C105 C110 C114 -178.3(5) . . . . ?
C107 C106 C111 C112 55.2(8) . . . . ?
C105 C106 C111 C112 -125.0(6) . . . . ?
C107 C106 C111 C113 -67.0(8) . . . . ?
C105 C106 C111 C113 112.8(6) . . . . ?
C109 C110 C114 C116 58.1(8) . . . . ?
C105 C110 C114 C116 -123.1(6) . . . . ?
C109 C110 C114 C115 -63.6(7) . . . . ?
C105 C110 C114 C115 115.2(6) . . . . ?
C2 C1 N1 C6 -170.6(5) . . . . ?
C4 C1 N1 C6 5.5(8) . . . . ?
C2 C1 N1 Ga2B 17.8(8) . . . . ?
C4 C1 N1 Ga2B -166.1(5) . . . . ?
C2 C1 N1 Ga1A 0.3(8) . . . . ?
C4 C1 N1 Ga1A 176.4(4) . . . . ?
C11 C6 N1 C1 92.4(6) . . . . ?
C7 C6 N1 C1 -87.9(7) . . . . ?
C11 C6 N1 Ga2B -97.4(7) . . . . ?
C7 C6 N1 Ga2B 82.3(7) . . . . ?
C11 C6 N1 Ga1A -79.1(6) . . . . ?
C7 C6 N1 Ga1A 100.5(5) . . . . ?
C2 C3 N2 C18 173.4(5) . . . . ?
C5 C3 N2 C18 -6.2(8) . . . . ?
C2 C3 N2 Ga2B -17.6(8) . . . . ?
C5 C3 N2 Ga2B 162.8(5) . . . . ?
C2 C3 N2 Ga1A 0.6(8) . . . . ?
C5 C3 N2 Ga1A -179.0(4) . . . . ?
C23 C18 N2 C3 -93.4(6) . . . . ?
C19 C18 N2 C3 84.7(6) . . . . ?
C23 C18 N2 Ga2B 99.1(7) . . . . ?
C19 C18 N2 Ga2B -82.8(7) . . . . ?
C23 C18 N2 Ga1A 80.1(6) . . . . ?
C19 C18 N2 Ga1A -101.8(5) . . . . ?
C31 C30 N3 C35 172.1(5) . . . . ?
C33 C30 N3 C35 -4.9(8) . . . . ?
C31 C30 N3 Ga2A -18.4(7) . . . . ?
C33 C30 N3 Ga2A 164.5(4) . . . . ?
C31 C30 N3 Ga1B -0.3(9) . . . . ?
C33 C30 N3 Ga1B -177.4(5) . . . . ?
C36 C35 N3 C30 88.2(7) . . . . ?
C40 C35 N3 C30 -92.1(7) . . . . ?
C36 C35 N3 Ga2A -80.6(6) . . . . ?
C40 C35 N3 Ga2A 99.1(6) . . . . ?
C36 C35 N3 Ga1B -98.3(6) . . . . ?
C40 C35 N3 Ga1B 81.4(6) . . . . ?
C31 C32 N4 C47 -172.8(5) . . . . ?
C34 C32 N4 C47 7.8(8) . . . . ?
C31 C32 N4 Ga2A 16.2(8) . . . . ?
C34 C32 N4 Ga2A -163.3(4) . . . . ?
C31 C32 N4 Ga1B -2.7(9) . . . . ?
C34 C32 N4 Ga1B 177.9(5) . . . . ?
C52 C47 N4 C32 93.6(7) . . . . ?
C48 C47 N4 C32 -84.9(6) . . . . ?
C52 C47 N4 Ga2A -95.7(6) . . . . ?
C48 C47 N4 Ga2A 85.8(5) . . . . ?
C52 C47 N4 Ga1B -77.9(6) . . . . ?
C48 C47 N4 Ga1B 103.6(5) . . . . ?
C60 C59 N5 C64 -171.0(5) . . . . ?
C62 C59 N5 C64 5.5(8) . . . . ?
C60 C59 N5 Ga4B 21.2(7) . . . . ?
C62 C59 N5 Ga4B -162.3(4) . . . . ?
C60 C59 N5 Ga3A 1.0(8) . . . . ?
C62 C59 N5 Ga3A 177.6(4) . . . . ?
C69 C64 N5 C59 -86.9(7) . . . . ?
C65 C64 N5 C59 91.7(7) . . . . ?
C69 C64 N5 Ga4B 78.9(6) . . . . ?
C65 C64 N5 Ga4B -102.5(6) . . . . ?
C69 C64 N5 Ga3A 100.5(5) . . . . ?
C65 C64 N5 Ga3A -80.9(6) . . . . ?
C60 C61 N6 C76 174.3(5) . . . . ?
C63 C61 N6 C76 -1.4(8) . . . . ?
C60 C61 N6 Ga4B -23.7(7) . . . . ?
C63 C61 N6 Ga4B 160.6(4) . . . . ?
C60 C61 N6 Ga3A -3.8(8) . . . . ?
C63 C61 N6 Ga3A -179.5(4) . . . . ?
C81 C76 N6 C61 80.9(7) . . . . ?
C77 C76 N6 C61 -97.3(6) . . . . ?
C81 C76 N6 Ga4B -78.3(6) . . . . ?
C77 C76 N6 Ga4B 103.4(5) . . . . ?
C81 C76 N6 Ga3A -100.9(5) . . . . ?
C77 C76 N6 Ga3A 80.9(5) . . . . ?
C89 C88 N7 C105 171.9(5) . . . . ?
C91 C88 N7 C105 -5.3(7) . . . . ?
C89 C88 N7 Ga4A -19.5(7) . . . . ?
C91 C88 N7 Ga4A 163.3(4) . . . . ?
C89 C88 N7 Ga3B 1.0(8) . . . . ?
C91 C88 N7 Ga3B -176.2(4) . . . . ?
C110 C105 N7 C88 -91.5(6) . . . . ?
C106 C105 N7 C88 86.9(6) . . . . ?
C110 C105 N7 Ga4A 101.3(5) . . . . ?
C106 C105 N7 Ga4A -80.4(6) . . . . ?
C110 C105 N7 Ga3B 80.2(5) . . . . ?
C106 C105 N7 Ga3B -101.5(5) . . . . ?
C89 C90 N8 C93 -175.0(5) . . . . ?
C92 C90 N8 C93 2.1(8) . . . . ?
C89 C90 N8 Ga4A 20.9(7) . . . . ?
C92 C90 N8 Ga4A -161.9(4) . . . . ?
C89 C90 N8 Ga3B 0.1(8) . . . . ?
C92 C90 N8 Ga3B 177.3(4) . . . . ?
C94 C93 N8 C90 -81.5(7) . . . . ?
C98 C93 N8 C90 97.0(6) . . . . ?
C94 C93 N8 Ga4A 80.9(6) . . . . ?
C98 C93 N8 Ga4A -100.5(5) . . . . ?
C94 C93 N8 Ga3B 103.0(5) . . . . ?
C98 C93 N8 Ga3B -78.4(5) . . . . ?
C3 N2 Ga2B N1 40.2(6) . . . . ?
C18 N2 Ga2B N1 -151.9(5) . . . . ?
C3 N2 Ga2B As1B 159.5(4) . . . . ?
C18 N2 Ga2B As1B -32.7(6) . . . . ?

_refine_diff_density_max         1.454
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.052



# start Validation Reply Form
_vrf_PLAT094_SSP238II            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.45 Report
RESPONSE: The structure model contains four residual peaks of a yet unknown
origin with a magnitude of 1.08...1.44 e/A at the distances of 2.26...2.40
Angstrom from Ga2A, Ga2B, Ga4A, Ga4B. It is possible to assign ambiguous atoms
with partial occupancy to these peaks. Interestingly, a homologous compound
with antimony could be obtained either with similar peaks or without them
depending on yet not identified conditions. More details will be reported
elsewhere.
;
_vrf_PLAT111_SSP238II            
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit
RESPONSE: Although an inversion center corresponds very well to the atom
coordinates, the different occupancies of the disordered As and Ga atoms destroy
this inversion center. The ADDSYM check ignored the disordered atoms, that is
why this alert is triggered. An attepmt to refine the structure in the space
group P-1 led to a much worse model and much higher residual electron density.
;
_vrf_PLAT112_SSP238II            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         c        100 %Fit
RESPONSE: Although a c-glide plane corresponds very well to the atom
coordinates, the different occupancies of the disordered As and Ga atoms destroy
this glide plane. Inspection of the reciprocal space clearly shows that there
are very strong reflections present which are against the c-glide plane
extinction condition. The ADDSYM check ignored the disordered atoms, that is
why this alert is triggered. An attepmt to refine the structure in the space
group Cc led to a much worse model and much higher residual electron density.
;
_vrf_PLAT113_SSP238II            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/c Check
RESPONSE: Although a 2-fold rotation, an inversion center and a c-glide plane
correspond very well to the atom coordinates, the different occupancies of the
disordered As and Ga atoms destroy the corresponding symmetry elements.
Inspection of the reciprocal space clearly shows that there are very strong
reflections present which are against the c-glide plane extinction condition.
The ADDSYM check ignored the disordered atoms, that is why this alert is
triggered. An attepmt to refine the structure in the space group C2/c led to a
much worse model and much higher residual electron density.
;
_vrf_PLAT034_SSP238II            
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !
RESPONSE: The structure was refined as a 4-component pseudo-merohedral
inversion twin. No Flack parameter was calculated.
;
_vrf_PLAT213_SSP238II            
;
PROBLEM: Atom C5              has ADP max/min Ratio .....        3.3 prolat
RESPONSE: Some of these alerts are related to the terminal methyl groups. The
other are likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT220_SSP238II            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.7 Ratio
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT222_SSP238II            
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        6.6 Ratio
RESPONSE: Uiso of all hydrogen atoms were assigned to be proportional to the
corresponding Uiso of the neighboring non-hydrogen atoms.
;
_vrf_PLAT242_SSP238II            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C85 Check
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT341_SSP238II            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00944 Ang.
RESPONSE: This is likely to be an effect of pseudosymmetry and twin refinement.
;
_vrf_PLAT910_SSP238II            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
RESPONSE: A few reflections contained overflow pixels and could not be restored
from the fast scan.
;
_vrf_PLAT412_SSP238II            
;
PROBLEM: Short Intra XH3 .. XHn                             1.40 Ang. Check
RESPONSE: These alerts belong to apparently short contacts between disordered
H atoms at As atoms and neighboring CH3-groups. Ideally the CH3-groups
should be also refined disordered but this would introduce too many restraints
and would finally lead to a worse model.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_SSP242
_database_code_depnum_ccdc_archive 'CCDC 2053170'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev '
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H44 Ga N2 P'
_chemical_formula_sum            'C29 H44 Ga N2 P'
_chemical_formula_weight         521.35

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   18.1045(11)
_cell_length_b                   9.6018(6)
_cell_length_c                   33.3947(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.8880(10)
_cell_angle_gamma                90
_cell_volume                     5804.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9089
_cell_measurement_theta_min      2.2070
_cell_measurement_theta_max      29.6340

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.204
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_T_max  0.8597
_exptl_absorpt_process_details   
; Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'PHOTON 100'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_collimation    '0.8 mm diameter'

_diffrn_reflns_number            140725
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         29.664
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16395
_reflns_number_gt                13464
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.6.4 (Brandenburg, 2020)'
_computing_publication_material  'APEX3 v2019.1-0 (Bruker AXS)'
_refine_special_details          
; The phosphorus atoms were found to describe the corresponding electron
density peaks not fully satisfactorily even if various disorder models were
applied. An occupational disorder with heavier atom might crystallographically
explain the observations up to a certain extent but so far could also not be
refined. Additionally, the other analytical techniques (NMR, IR, elemental
analyses) show strong evidence of the high purity of the compound. So far the
best model was obtained by using a single phosphorus atom at the highest
density peak. Further investigation and a better model will be reported
elsewhere.

Four terminal methyl groups (two per molecule) were refined disordered.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+5.8150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16395
_refine_ls_number_parameters     640
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.005
_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 0.22645(2) 0.60132(2) 0.63874(2) 0.01169(5) Uani 1 1 d D . . . .
P1 P 0.25113(3) 0.40345(5) 0.60006(2) 0.01808(10) Uani 1 1 d D . . . .
H1PB H 0.3168(6) 0.454(2) 0.5882(6) 0.027 Uiso 1 1 d D U . . .
H1PA H 0.2136(10) 0.442(2) 0.5666(4) 0.027 Uiso 1 1 d D U . . .
Ga2 Ga 0.72941(2) 0.61031(2) 0.64125(2) 0.01313(5) Uani 1 1 d D . . . .
P2 P 0.72762(3) 0.40448(5) 0.60381(2) 0.02345(11) Uani 1 1 d D . . . .
H2PA H 0.7606(12) 0.345(2) 0.6360(4) 0.035 Uiso 1 1 d D U . . .
H2PB H 0.7893(7) 0.438(3) 0.5838(6) 0.035 Uiso 1 1 d D U . . .
C1 C 0.26255(11) 0.4056(2) 0.74042(7) 0.0288(4) Uani 1 1 d . . . . .
H1A H 0.279252 0.394860 0.712817 0.043 Uiso 1 1 calc R U . . .
H1B H 0.256912 0.313486 0.752659 0.043 Uiso 1 1 calc R U . . .
H1C H 0.299066 0.459665 0.755808 0.043 Uiso 1 1 calc R U . . .
C2 C 0.18818(10) 0.48166(19) 0.74039(5) 0.0184(3) Uani 1 1 d . . . . .
H2 H 0.195453 0.575122 0.727841 0.022 Uiso 1 1 calc R U . . .
C20 C 0.34637(11) 0.8770(2) 0.53530(6) 0.0239(4) Uani 1 1 d . . . . .
H20 H 0.393777 0.919393 0.535356 0.029 Uiso 1 1 calc R U . . .
C21 C 0.31438(12) 0.8369(2) 0.49952(6) 0.0290(4) Uani 1 1 d . . . . .
H21 H 0.339653 0.851657 0.475172 0.035 Uiso 1 1 calc R U . . .
C22 C 0.24562(12) 0.7752(2) 0.49899(5) 0.0278(4) Uani 1 1 d . . . . .
H22 H 0.224028 0.747896 0.474088 0.033 Uiso 1 1 calc R U . . .
C23 C 0.20704(11) 0.7519(2) 0.53420(5) 0.0208(4) Uani 1 1 d . . . . .
C24 C 0.34904(11) 0.8971(2) 0.61049(6) 0.0240(4) Uani 1 1 d . . . . .
H24 H 0.313413 0.883351 0.632729 0.029 Uiso 1 1 calc R U . . .
C25 C 0.37301(15) 1.0496(3) 0.61084(8) 0.0413(6) Uani 1 1 d . . . . .
H25A H 0.410844 1.064196 0.590592 0.062 Uiso 1 1 calc R U . . .
H25B H 0.393299 1.073437 0.637338 0.062 Uiso 1 1 calc R U . . .
H25C H 0.330254 1.109035 0.604811 0.062 Uiso 1 1 calc R U . . .
C26 C 0.41570(12) 0.8025(3) 0.61852(7) 0.0387(5) Uani 1 1 d . . . . .
H26A H 0.399975 0.704871 0.617448 0.058 Uiso 1 1 calc R U . . .
H26B H 0.436684 0.822951 0.645104 0.058 Uiso 1 1 calc R U . . .
H26C H 0.453103 0.819059 0.598167 0.058 Uiso 1 1 calc R U . . .
C27 C 0.13187(12) 0.6824(3) 0.53259(6) 0.0303(5) Uani 1 1 d . . . . .
H27 H 0.122935 0.640600 0.559518 0.036 Uiso 1 1 calc R U . . .
C28 C 0.07037(14) 0.7872(3) 0.52419(9) 0.0510(7) Uani 1 1 d . . . . .
H28A H 0.077460 0.829448 0.497816 0.077 Uiso 1 1 calc R U . . .
H28B H 0.071580 0.859958 0.544771 0.077 Uiso 1 1 calc R U . . .
H28C H 0.022500 0.739596 0.524584 0.077 Uiso 1 1 calc R U . . .
C29 C 0.12750(15) 0.5650(3) 0.50176(7) 0.0405(6) Uani 1 1 d . . . . .
H29A H 0.130254 0.604288 0.474740 0.061 Uiso 1 1 calc R U . . .
H29B H 0.080694 0.514902 0.504560 0.061 Uiso 1 1 calc R U . . .
H29C H 0.168749 0.500412 0.506193 0.061 Uiso 1 1 calc R U . . .
C30 C 0.81572(11) 0.4126(2) 0.73483(6) 0.0258(4) Uani 1 1 d . . . . .
H30A H 0.822282 0.398351 0.706041 0.039 Uiso 1 1 calc R U . . .
H30B H 0.814868 0.322178 0.748413 0.039 Uiso 1 1 calc R U . . .
H30C H 0.856725 0.468563 0.745578 0.039 Uiso 1 1 calc R U . . .
C31 C 0.74266(10) 0.48886(19) 0.74178(5) 0.0186(3) Uani 1 1 d . . . . .
H31 H 0.745274 0.581232 0.728041 0.022 Uiso 1 1 calc R U . . .
C32 C 0.73158(13) 0.5155(2) 0.78664(6) 0.0288(4) Uani 1 1 d . . . . .
H32A H 0.684470 0.563627 0.790480 0.043 Uiso 1 1 calc R U . . .
H32B H 0.772054 0.573507 0.797078 0.043 Uiso 1 1 calc R U . . .
H32C H 0.731136 0.426505 0.800982 0.043 Uiso 1 1 calc R U . . .
C33 C 0.62921(9) 0.46847(17) 0.69514(5) 0.0135(3) Uani 1 1 d . . . . .
C34 C 0.67741(10) 0.40952(18) 0.72397(5) 0.0160(3) Uani 1 1 d . . . . .
C35 C 0.66363(10) 0.27403(19) 0.73730(5) 0.0199(4) Uani 1 1 d . . . . .
H35 H 0.695313 0.233552 0.757033 0.024 Uiso 1 1 calc R U . . .
C36 C 0.60462(10) 0.19816(19) 0.72220(5) 0.0197(4) Uani 1 1 d . . . . .
H36 H 0.596445 0.105591 0.731144 0.024 Uiso 1 1 calc R U . . .
C37 C 0.55752(10) 0.25748(19) 0.69404(5) 0.0184(3) Uani 1 1 d . . . . .
H37 H 0.517130 0.204487 0.683803 0.022 Uiso 1 1 calc R U . . .
C38 C 0.56777(9) 0.39294(18) 0.68029(5) 0.0165(3) Uani 1 1 d . . . . .
C39 C 0.51140(10) 0.4539(2) 0.65117(6) 0.0217(4) Uani 1 1 d . . . . .
H39 H 0.524801 0.553360 0.646167 0.026 Uiso 1 1 calc R U . . .
C40 C 0.51025(12) 0.3772(2) 0.61100(6) 0.0312(5) Uani 1 1 d . . . . .
H40A H 0.474109 0.421268 0.592888 0.047 Uiso 1 1 calc R U . . .
H40B H 0.496535 0.279665 0.615236 0.047 Uiso 1 1 calc R U . . .
H40C H 0.559371 0.381651 0.599139 0.047 Uiso 1 1 calc R U . . .
C41 C 0.43431(11) 0.4503(2) 0.66974(7) 0.0315(5) Uani 1 1 d . . . . .
H41A H 0.398725 0.495887 0.651634 0.047 Uiso 1 1 calc R U . . .
H41B H 0.435628 0.499336 0.695480 0.047 Uiso 1 1 calc R U . . .
H41C H 0.419408 0.353339 0.673965 0.047 Uiso 1 1 calc R U . . .
C42 C 0.60967(9) 0.71705(18) 0.68717(5) 0.0143(3) Uani 1 1 d . . . . .
C43 C 0.55799(11) 0.7163(2) 0.72224(5) 0.0214(4) Uani 1 1 d . . . . .
H43A H 0.508749 0.746531 0.713270 0.032 Uiso 0.37(3) 1 calc R U P A 1
H43B H 0.576678 0.779995 0.742962 0.032 Uiso 0.37(3) 1 calc R U P A 1
H43C H 0.555002 0.621864 0.733229 0.032 Uiso 0.37(3) 1 calc R U P A 1
H43D H 0.581710 0.668553 0.744962 0.032 Uiso 0.63(3) 1 calc R U P A 2
H43E H 0.512318 0.667483 0.714689 0.032 Uiso 0.63(3) 1 calc R U P A 2
H43F H 0.546401 0.812354 0.729811 0.032 Uiso 0.63(3) 1 calc R U P A 2
C44 C 0.61538(9) 0.84190(18) 0.66567(5) 0.0149(3) Uani 1 1 d . . . . .
H44 H 0.593424 0.921275 0.677594 0.018 Uiso 1 1 calc R U . . .
C45 C 0.64956(9) 0.86459(17) 0.62860(5) 0.0137(3) Uani 1 1 d . . . . .
C46 C 0.63285(11) 1.00197(19) 0.60835(5) 0.0216(4) Uani 1 1 d . . . . .
H46A H 0.597344 0.987095 0.586316 0.032 Uiso 0.41(3) 1 calc R U P B 1
H46B H 0.678535 1.041318 0.597789 0.032 Uiso 0.41(3) 1 calc R U P B 1
H46C H 0.611816 1.066619 0.627816 0.032 Uiso 0.41(3) 1 calc R U P B 1
H46D H 0.655336 1.003409 0.581850 0.032 Uiso 0.59(3) 1 calc R U P B 2
H46E H 0.653116 1.078236 0.624636 0.032 Uiso 0.59(3) 1 calc R U P B 2
H46F H 0.579242 1.013387 0.605435 0.032 Uiso 0.59(3) 1 calc R U P B 2
C47 C 0.72455(9) 0.79607(17) 0.57232(5) 0.0143(3) Uani 1 1 d . . . . .
C48 C 0.68672(10) 0.74775(19) 0.53804(5) 0.0184(3) Uani 1 1 d . . . . .
C49 C 0.72041(12) 0.7630(2) 0.50095(5) 0.0240(4) Uani 1 1 d . . . . .
H49 H 0.695154 0.732488 0.477398 0.029 Uiso 1 1 calc R U . . .
C50 C 0.78959(12) 0.8215(2) 0.49787(6) 0.0263(4) Uani 1 1 d . . . . .
H50 H 0.811864 0.829982 0.472415 0.032 Uiso 1 1 calc R U . . .
C51 C 0.82650(11) 0.8679(2) 0.53180(6) 0.0239(4) Uani 1 1 d . . . . .
H51 H 0.874206 0.907887 0.529364 0.029 Uiso 1 1 calc R U . . .
C52 C 0.79520(10) 0.85717(18) 0.56965(5) 0.0169(3) Uani 1 1 d . . . . .
C53 C 0.61043(11) 0.6815(2) 0.53954(5) 0.0248(4) Uani 1 1 d . . . . .
H53 H 0.598097 0.665762 0.568274 0.030 Uiso 1 1 calc R U . . .
C54 C 0.60786(13) 0.5406(2) 0.51805(7) 0.0327(5) Uani 1 1 d . . . . .
H54A H 0.615232 0.554710 0.489325 0.049 Uiso 1 1 calc R U . . .
H54B H 0.559700 0.496802 0.522222 0.049 Uiso 1 1 calc R U . . .
H54C H 0.646992 0.480255 0.528858 0.049 Uiso 1 1 calc R U . . .
C55 C 0.55192(13) 0.7786(3) 0.52127(8) 0.0432(6) Uani 1 1 d . . . . .
H55A H 0.562315 0.793691 0.492886 0.065 Uiso 1 1 calc R U . . .
H55B H 0.553035 0.868085 0.535395 0.065 Uiso 1 1 calc R U . . .
H55C H 0.502971 0.736288 0.523839 0.065 Uiso 1 1 calc R U . . .
C56 C 0.83631(10) 0.9154(2) 0.60583(6) 0.0203(4) Uani 1 1 d . . . . .
H56 H 0.807348 0.891711 0.630160 0.024 Uiso 1 1 calc R U . . .
C57 C 0.84153(14) 1.0738(2) 0.60321(7) 0.0336(5) Uani 1 1 d . . . . .
H57A H 0.872842 1.099621 0.580723 0.050 Uiso 1 1 calc R U . . .
H57B H 0.863075 1.110413 0.628169 0.050 Uiso 1 1 calc R U . . .
H57C H 0.792014 1.112947 0.599073 0.050 Uiso 1 1 calc R U . . .
C58 C 0.91325(12) 0.8534(3) 0.61115(8) 0.0381(5) Uani 1 1 d . . . . .
H58A H 0.943434 0.878238 0.588112 0.057 Uiso 1 1 calc R U . . .
H58B H 0.909546 0.751777 0.613065 0.057 Uiso 1 1 calc R U . . .
H58C H 0.936300 0.890209 0.635693 0.057 Uiso 1 1 calc R U . . .
N1 N 0.12989(7) 0.58697(14) 0.66400(4) 0.0118(3) Uani 1 1 d . . . . .
N2 N 0.20182(8) 0.76717(15) 0.60736(4) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.64668(8) 0.60213(14) 0.67808(4) 0.0134(3) Uani 1 1 d . . . . .
N4 N 0.69357(8) 0.77261(15) 0.61144(4) 0.0127(3) Uani 1 1 d . . . . .
C3 C 0.16208(14) 0.5048(2) 0.78340(6) 0.0331(5) Uani 1 1 d . . . . .
H3A H 0.114406 0.553124 0.782811 0.050 Uiso 1 1 calc R U . . .
H3B H 0.198521 0.561341 0.798074 0.050 Uiso 1 1 calc R U . . .
H3C H 0.156652 0.414585 0.796781 0.050 Uiso 1 1 calc R U . . .
C4 C 0.10427(9) 0.45465(17) 0.67844(5) 0.0131(3) Uani 1 1 d . . . . .
C5 C 0.13195(9) 0.40268(18) 0.71507(5) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.10766(10) 0.27197(18) 0.72792(5) 0.0171(3) Uani 1 1 d . . . . .
H6 H 0.125848 0.235312 0.752589 0.020 Uiso 1 1 calc R U . . .
C7 C 0.05763(10) 0.19535(19) 0.70531(5) 0.0190(3) Uani 1 1 d . . . . .
H7 H 0.041411 0.107095 0.714554 0.023 Uiso 1 1 calc R U . . .
C8 C 0.03117(10) 0.24736(19) 0.66915(5) 0.0186(3) Uani 1 1 d . . . . .
H8 H -0.003086 0.193890 0.653760 0.022 Uiso 1 1 calc R U . . .
C9 C 0.05391(9) 0.37681(18) 0.65493(5) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.02276(11) 0.4304(2) 0.61540(6) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.046801 0.521668 0.609388 0.027 Uiso 1 1 calc R U . . .
C11 C 0.03827(12) 0.3300(3) 0.58089(6) 0.0314(5) Uani 1 1 d . . . . .
H11A H 0.019404 0.369841 0.555730 0.047 Uiso 1 1 calc R U . . .
H11B H 0.013684 0.240824 0.585861 0.047 Uiso 1 1 calc R U . . .
H11C H 0.091646 0.314936 0.579003 0.047 Uiso 1 1 calc R U . . .
C12 C -0.06077(12) 0.4541(2) 0.61820(7) 0.0333(5) Uani 1 1 d . . . . .
H12A H -0.079471 0.493914 0.592998 0.050 Uiso 1 1 calc R U . . .
H12B H -0.070786 0.518479 0.640235 0.050 Uiso 1 1 calc R U . . .
H12C H -0.085438 0.365045 0.623165 0.050 Uiso 1 1 calc R U . . .
C13 C 0.09360(9) 0.70414(18) 0.67221(5) 0.0133(3) Uani 1 1 d . . . . .
C14 C 0.03001(10) 0.6993(2) 0.70094(5) 0.0205(4) Uani 1 1 d . . . . .
H14A H -0.015885 0.679279 0.686095 0.031 Uiso 0.38(5) 1 calc R U P C 1
H14B H 0.025665 0.789480 0.714466 0.031 Uiso 0.38(5) 1 calc R U P C 1
H14C H 0.038999 0.626182 0.720883 0.031 Uiso 0.38(5) 1 calc R U P C 1
H14D H 0.049152 0.685414 0.728253 0.031 Uiso 0.62(5) 1 calc R U P C 2
H14E H -0.003007 0.622220 0.693654 0.031 Uiso 0.62(5) 1 calc R U P C 2
H14F H 0.002633 0.787308 0.699537 0.031 Uiso 0.62(5) 1 calc R U P C 2
C15 C 0.11127(9) 0.83358(18) 0.65568(5) 0.0154(3) Uani 1 1 d . . . . .
H15 H 0.089357 0.912335 0.667967 0.018 Uiso 1 1 calc R U . . .
C16 C 0.15730(9) 0.86171(18) 0.62322(5) 0.0148(3) Uani 1 1 d . . . . .
C17 C 0.15477(12) 1.00722(19) 0.60630(6) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.187381 1.067905 0.622200 0.035 Uiso 0.48(3) 1 calc R U P D 1
H17B H 0.104062 1.042674 0.607216 0.035 Uiso 0.48(3) 1 calc R U P D 1
H17C H 0.171209 1.005670 0.578481 0.035 Uiso 0.48(3) 1 calc R U P D 1
H17D H 0.205230 1.041937 0.603079 0.035 Uiso 0.52(3) 1 calc R U P D 2
H17E H 0.128136 1.068337 0.624622 0.035 Uiso 0.52(3) 1 calc R U P D 2
H17F H 0.129286 1.005976 0.580195 0.035 Uiso 0.52(3) 1 calc R U P D 2
C18 C 0.23996(9) 0.79491(18) 0.57051(5) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.31042(10) 0.85646(18) 0.57168(5) 0.0170(3) Uani 1 1 d . . . . .
H1GA H 0.2804(7) 0.6437(19) 0.6710(4) 0.009(5) Uiso 1 1 d D . . . .
H2GA H 0.8002(6) 0.650(2) 0.6623(5) 0.015(5) 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
Ga1 N2 1.9541(14) . ?
Ga1 N1 1.9577(14) . ?
Ga1 P1 2.3442(5) . ?
Ga1 H1GA 1.5002(10) . ?
P1 H1PB 1.3497(11) . ?
P1 H1PA 1.3498(10) . ?
Ga2 N3 1.9542(14) . ?
Ga2 N4 1.9548(14) . ?
Ga2 P2 2.3387(5) . ?
Ga2 H2GA 1.5004(10) . ?
P2 H2PA 1.3500(10) . ?
P2 H2PB 1.3499(11) . ?
C1 C2 1.532(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.516(2) . ?
C2 C3 1.535(3) . ?
C2 H2 1.0000 . ?
C20 C21 1.375(3) . ?
C20 C19 1.401(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(2) . ?
C22 H22 0.9500 . ?
C23 C18 1.405(2) . ?
C23 C27 1.516(3) . ?
C24 C19 1.514(3) . ?
C24 C25 1.527(3) . ?
C24 C26 1.531(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.524(4) . ?
C27 C29 1.528(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.533(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.519(2) . ?
C31 C32 1.536(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.408(2) . ?
C33 C38 1.412(2) . ?
C33 N3 1.441(2) . ?
C34 C35 1.399(2) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.516(2) . ?
C39 C40 1.530(3) . ?
C39 C41 1.537(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N3 1.329(2) . ?
C42 C44 1.402(2) . ?
C42 C43 1.510(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 C45 1.409(2) . ?
C44 H44 0.9500 . ?
C45 N4 1.326(2) . ?
C45 C46 1.511(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 C48 1.404(2) . ?
C47 C52 1.411(2) . ?
C47 N4 1.447(2) . ?
C48 C49 1.397(2) . ?
C48 C53 1.522(3) . ?
C49 C50 1.378(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(2) . ?
C51 H51 0.9500 . ?
C52 C56 1.516(3) . ?
C53 C55 1.531(3) . ?
C53 C54 1.531(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.523(3) . ?
C56 C57 1.526(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N1 C13 1.333(2) . ?
N1 C4 1.438(2) . ?
N2 C16 1.329(2) . ?
N2 C18 1.445(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.406(2) . ?
C4 C9 1.409(2) . ?
C5 C6 1.399(2) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(2) . ?
C10 C11 1.532(3) . ?
C10 C12 1.534(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.399(2) . ?
C13 C14 1.511(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 C16 1.404(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.508(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 C19 1.406(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 95.20(6) . . ?
N2 Ga1 P1 114.13(4) . . ?
N1 Ga1 P1 111.07(4) . . ?
N2 Ga1 H1GA 107.8(7) . . ?
N1 Ga1 H1GA 106.6(7) . . ?
P1 Ga1 H1GA 119.2(7) . . ?
Ga1 P1 H1PB 92.7(10) . . ?
Ga1 P1 H1PA 97.7(10) . . ?
H1PB P1 H1PA 95.3(13) . . ?
N3 Ga2 N4 95.79(6) . . ?
N3 Ga2 P2 107.35(4) . . ?
N4 Ga2 P2 113.56(4) . . ?
N3 Ga2 H2GA 111.9(7) . . ?
N4 Ga2 H2GA 108.2(8) . . ?
P2 Ga2 H2GA 117.9(8) . . ?
Ga2 P2 H2PA 86.0(10) . . ?
Ga2 P2 H2PB 93.3(11) . . ?
H2PA P2 H2PB 97.9(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 C1 110.14(15) . . ?
C5 C2 C3 112.35(16) . . ?
C1 C2 C3 110.58(17) . . ?
C5 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C21 C20 C19 121.27(19) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.00(17) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 121.44(19) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 117.98(18) . . ?
C22 C23 C27 120.11(17) . . ?
C18 C23 C27 121.91(16) . . ?
C19 C24 C25 112.40(18) . . ?
C19 C24 C26 110.46(18) . . ?
C25 C24 C26 110.15(19) . . ?
C19 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.6(2) . . ?
C23 C27 C29 112.69(19) . . ?
C28 C27 C29 109.46(19) . . ?
C23 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C30 111.65(15) . . ?
C34 C31 C32 110.66(15) . . ?
C30 C31 C32 110.70(16) . . ?
C34 C31 H31 107.9 . . ?
C30 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.69(15) . . ?
C34 C33 N3 119.39(15) . . ?
C38 C33 N3 119.69(15) . . ?
C35 C34 C33 118.68(16) . . ?
C35 C34 C31 118.89(16) . . ?
C33 C34 C31 122.41(15) . . ?
C36 C35 C34 120.98(17) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.76(17) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 121.68(17) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 118.18(16) . . ?
C37 C38 C39 118.70(16) . . ?
C33 C38 C39 123.09(16) . . ?
C38 C39 C40 112.11(16) . . ?
C38 C39 C41 109.81(16) . . ?
C40 C39 C41 110.06(17) . . ?
C38 C39 H39 108.3 . . ?
C40 C39 H39 108.3 . . ?
C41 C39 H39 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C44 123.47(15) . . ?
N3 C42 C43 119.60(15) . . ?
C44 C42 C43 116.92(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
H43D C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C44 C45 128.24(15) . . ?
C42 C44 H44 115.9 . . ?
C45 C44 H44 115.9 . . ?
N4 C45 C44 123.49(15) . . ?
N4 C45 C46 120.38(15) . . ?
C44 C45 C46 116.13(15) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
H46D C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C48 C47 C52 121.12(15) . . ?
C48 C47 N4 119.59(15) . . ?
C52 C47 N4 119.08(15) . . ?
C49 C48 C47 118.31(17) . . ?
C49 C48 C53 118.82(16) . . ?
C47 C48 C53 122.86(15) . . ?
C50 C49 C48 121.26(18) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 119.95(17) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 121.41(18) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C47 117.94(17) . . ?
C51 C52 C56 119.54(17) . . ?
C47 C52 C56 122.49(15) . . ?
C48 C53 C55 110.77(18) . . ?
C48 C53 C54 112.01(17) . . ?
C55 C53 C54 109.61(17) . . ?
C48 C53 H53 108.1 . . ?
C55 C53 H53 108.1 . . ?
C54 C53 H53 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C58 112.69(17) . . ?
C52 C56 C57 110.60(16) . . ?
C58 C56 C57 109.81(18) . . ?
C52 C56 H56 107.9 . . ?
C58 C56 H56 107.9 . . ?
C57 C56 H56 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C13 N1 C4 120.92(13) . . ?
C13 N1 Ga1 118.38(11) . . ?
C4 N1 Ga1 120.09(10) . . ?
C16 N2 C18 120.94(14) . . ?
C16 N2 Ga1 118.52(11) . . ?
C18 N2 Ga1 119.91(11) . . ?
C42 N3 C33 122.32(14) . . ?
C42 N3 Ga2 120.31(11) . . ?
C33 N3 Ga2 117.36(10) . . ?
C45 N4 C47 122.04(14) . . ?
C45 N4 Ga2 120.52(11) . . ?
C47 N4 Ga2 116.97(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 121.03(15) . . ?
C5 C4 N1 119.51(15) . . ?
C9 C4 N1 119.42(14) . . ?
C6 C5 C4 118.39(16) . . ?
C6 C5 C2 119.27(15) . . ?
C4 C5 C2 122.33(15) . . ?
C7 C6 C5 121.07(16) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.94(16) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 121.21(17) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.35(16) . . ?
C8 C9 C10 119.40(16) . . ?
C4 C9 C10 122.24(16) . . ?
C9 C10 C11 111.76(16) . . ?
C9 C10 C12 110.54(17) . . ?
C11 C10 C12 109.36(16) . . ?
C9 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 123.51(15) . . ?
N1 C13 C14 119.18(15) . . ?
C15 C13 C14 117.30(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 C16 128.14(16) . . ?
C13 C15 H15 115.9 . . ?
C16 C15 H15 115.9 . . ?
N2 C16 C15 123.17(16) . . ?
N2 C16 C17 119.91(15) . . ?
C15 C16 C17 116.92(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C23 C18 C19 121.35(15) . . ?
C23 C18 N2 118.61(15) . . ?
C19 C18 N2 119.94(15) . . ?
C20 C19 C18 117.93(17) . . ?
C20 C19 C24 119.43(17) . . ?
C18 C19 C24 122.61(15) . . ?

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 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C18 0.8(3) . . . . ?
C21 C22 C23 C27 -179.3(2) . . . . ?
C22 C23 C27 C28 -84.9(2) . . . . ?
C18 C23 C27 C28 95.0(2) . . . . ?
C22 C23 C27 C29 38.8(3) . . . . ?
C18 C23 C27 C29 -141.3(2) . . . . ?
C38 C33 C34 C35 0.7(2) . . . . ?
N3 C33 C34 C35 -173.74(15) . . . . ?
C38 C33 C34 C31 -177.89(16) . . . . ?
N3 C33 C34 C31 7.7(2) . . . . ?
C30 C31 C34 C35 59.3(2) . . . . ?
C32 C31 C34 C35 -64.5(2) . . . . ?
C30 C31 C34 C33 -122.18(18) . . . . ?
C32 C31 C34 C33 114.03(19) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C31 C34 C35 C36 179.52(17) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C33 1.6(3) . . . . ?
C36 C37 C38 C39 -176.54(17) . . . . ?
C34 C33 C38 C37 -1.9(2) . . . . ?
N3 C33 C38 C37 172.50(15) . . . . ?
C34 C33 C38 C39 176.17(16) . . . . ?
N3 C33 C38 C39 -9.4(2) . . . . ?
C37 C38 C39 C40 -65.2(2) . . . . ?
C33 C38 C39 C40 116.78(19) . . . . ?
C37 C38 C39 C41 57.5(2) . . . . ?
C33 C38 C39 C41 -120.55(19) . . . . ?
N3 C42 C44 C45 10.8(3) . . . . ?
C43 C42 C44 C45 -168.91(17) . . . . ?
C42 C44 C45 N4 -12.3(3) . . . . ?
C42 C44 C45 C46 167.08(18) . . . . ?
C52 C47 C48 C49 -0.7(3) . . . . ?
N4 C47 C48 C49 -175.50(16) . . . . ?
C52 C47 C48 C53 -179.88(17) . . . . ?
N4 C47 C48 C53 5.3(3) . . . . ?
C47 C48 C49 C50 1.2(3) . . . . ?
C53 C48 C49 C50 -179.61(19) . . . . ?
C48 C49 C50 C51 -0.8(3) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
C50 C51 C52 C47 0.6(3) . . . . ?
C50 C51 C52 C56 -177.25(18) . . . . ?
C48 C47 C52 C51 -0.1(3) . . . . ?
N4 C47 C52 C51 174.67(16) . . . . ?
C48 C47 C52 C56 177.62(17) . . . . ?
N4 C47 C52 C56 -7.6(3) . . . . ?
C49 C48 C53 C55 -70.1(2) . . . . ?
C47 C48 C53 C55 109.1(2) . . . . ?
C49 C48 C53 C54 52.6(2) . . . . ?
C47 C48 C53 C54 -128.20(19) . . . . ?
C51 C52 C56 C58 -56.8(2) . . . . ?
C47 C52 C56 C58 125.4(2) . . . . ?
C51 C52 C56 C57 66.5(2) . . . . ?
C47 C52 C56 C57 -111.2(2) . . . . ?
C44 C42 N3 C33 -167.16(16) . . . . ?
C43 C42 N3 C33 12.5(2) . . . . ?
C44 C42 N3 Ga2 14.1(2) . . . . ?
C43 C42 N3 Ga2 -166.20(13) . . . . ?
C34 C33 N3 C42 -107.76(19) . . . . ?
C38 C33 N3 C42 77.8(2) . . . . ?
C34 C33 N3 Ga2 71.00(17) . . . . ?
C38 C33 N3 Ga2 -103.45(15) . . . . ?
C44 C45 N4 C47 176.54(16) . . . . ?
C46 C45 N4 C47 -2.8(2) . . . . ?
C44 C45 N4 Ga2 -11.5(2) . . . . ?
C46 C45 N4 Ga2 169.14(13) . . . . ?
C48 C47 N4 C45 -91.7(2) . . . . ?
C52 C47 N4 C45 93.4(2) . . . . ?
C48 C47 N4 Ga2 96.06(17) . . . . ?
C52 C47 N4 Ga2 -78.83(17) . . . . ?
C13 N1 C4 C5 -92.89(19) . . . . ?
Ga1 N1 C4 C5 78.06(17) . . . . ?
C13 N1 C4 C9 89.47(19) . . . . ?
Ga1 N1 C4 C9 -99.58(16) . . . . ?
C9 C4 C5 C6 -0.7(2) . . . . ?
N1 C4 C5 C6 -178.28(14) . . . . ?
C9 C4 C5 C2 177.87(16) . . . . ?
N1 C4 C5 C2 0.3(2) . . . . ?
C1 C2 C5 C6 67.3(2) . . . . ?
C3 C2 C5 C6 -56.4(2) . . . . ?
C1 C2 C5 C4 -111.22(19) . . . . ?
C3 C2 C5 C4 125.02(18) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C2 C5 C6 C7 -178.64(16) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C7 C8 C9 C10 -179.26(17) . . . . ?
C5 C4 C9 C8 1.0(2) . . . . ?
N1 C4 C9 C8 178.56(15) . . . . ?
C5 C4 C9 C10 179.65(16) . . . . ?
N1 C4 C9 C10 -2.7(2) . . . . ?
C8 C9 C10 C11 -58.0(2) . . . . ?
C4 C9 C10 C11 123.27(19) . . . . ?
C8 C9 C10 C12 64.0(2) . . . . ?
C4 C9 C10 C12 -114.67(19) . . . . ?
C4 N1 C13 C15 -173.17(15) . . . . ?
Ga1 N1 C13 C15 15.7(2) . . . . ?
C4 N1 C13 C14 7.1(2) . . . . ?
Ga1 N1 C13 C14 -164.02(12) . . . . ?
N1 C13 C15 C16 13.5(3) . . . . ?
C14 C13 C15 C16 -166.80(17) . . . . ?
C18 N2 C16 C15 170.92(16) . . . . ?
Ga1 N2 C16 C15 -18.1(2) . . . . ?
C18 N2 C16 C17 -9.1(2) . . . . ?
Ga1 N2 C16 C17 161.82(13) . . . . ?
C13 C15 C16 N2 -12.1(3) . . . . ?
C13 C15 C16 C17 167.95(18) . . . . ?
C22 C23 C18 C19 -1.6(3) . . . . ?
C27 C23 C18 C19 178.57(18) . . . . ?
C22 C23 C18 N2 -177.89(17) . . . . ?
C27 C23 C18 N2 2.2(3) . . . . ?
C16 N2 C18 C23 -93.6(2) . . . . ?
Ga1 N2 C18 C23 95.63(17) . . . . ?
C16 N2 C18 C19 90.1(2) . . . . ?
Ga1 N2 C18 C19 -80.76(18) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C21 C20 C19 C24 177.61(19) . . . . ?
C23 C18 C19 C20 1.5(3) . . . . ?
N2 C18 C19 C20 177.82(16) . . . . ?
C23 C18 C19 C24 -176.76(17) . . . . ?
N2 C18 C19 C24 -0.5(3) . . . . ?
C25 C24 C19 C20 55.9(2) . . . . ?
C26 C24 C19 C20 -67.5(2) . . . . ?
C25 C24 C19 C18 -125.8(2) . . . . ?
C26 C24 C19 C18 110.7(2) . . . . ?

_refine_diff_density_max         1.432
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.069



# start Validation Reply Form
_vrf_PLAT094_SSP242              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.15 Report
RESPONSE: The phosphorus atoms were found to describe the corresponding electron
density peaks not fully satisfactorily even if various disorder models were
applied. An occupational disorder with heavier atom might crystallographically
explain the observations up to a certain extent but so far could also not be
refined. Additionally, the other analytical techniques (NMR, IR, elemental
analyses) show strong evidence of the high purity of the compound. So far the
best model was obtained by using a single phosphorus atom at the highest
density peak. Further investigation and a better model will be reported
elsewhere.
;
_vrf_PLAT220_SSP242              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio
RESPONSE: The structure contains terminal methyl groups and phenyl rings.
;
_vrf_PLAT222_SSP242              
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        8.6 Ratio
RESPONSE: The hydrogen atoms at the gallium atoms were refined with free
isotropic displacement parameters.
;
_vrf_PLAT906_SSP242              
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.993 Check
RESPONSE: This alert is related to the weakest set of reflections. The reason
comes most likely due to the above-mentioned complicacy at the phosphorus atoms.
;
_vrf_PLAT911_SSP242              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: A few reflections had overflow pixels and could not be restored from
the fast scan.
;
_vrf_PLAT977_SSP242              
;
PROBLEM: Check Negative Difference Density on H1PA             -0.48 eA-3
RESPONSE: The hydrogen atoms at the phosphorus atoms (although located in the
Fourier difference map) were restrained at their positions to prevent being
moving too close to the phosphorus atoms in the course of refinement. The
problem comes most likely due to the above-mentioned complicacy at the
phosphorus atom positions.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_SSP168
_database_code_depnum_ccdc_archive 'CCDC 2053171'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev '
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H44 As Ga N2'
_chemical_formula_sum            'C29 H44 As Ga N2'
_chemical_formula_weight         565.30

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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                   18.1546(10)
_cell_length_b                   9.6556(5)
_cell_length_c                   33.4172(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.133(2)
_cell_angle_gamma                90
_cell_volume                     5856.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9682
_cell_measurement_theta_min      2.4363
_cell_measurement_theta_max      30.5658

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.079
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4724
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'PHOTON 100'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_collimation    '0.8 mm diameter'

_diffrn_reflns_number            156482
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17991
_reflns_number_gt                14958
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.6.4 (Brandenburg, 2020)'
_computing_publication_material  'APEX3 v2019.1-0 (Bruker AXS)'
_refine_special_details          
; Arsenic atom refined with minor disorder between two positions. It was
not possible to locate the hydrogen atoms of the minor disordered arsenic,
but in order to keep the formula sum in accord to the composition found by other
analytical techniques, the formula sum and the moiety formula were adjusted to
reflect the full occupancy of hydrogen.
Four terminal methyl groups (two per molecule) were refined disordered.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+3.5265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17991
_refine_ls_number_parameters     664
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.005
_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 0.22474(2) 0.61069(2) 0.63998(2) 0.00972(3) Uani 1 1 d . . . . .
As1A As 0.24528(8) 0.40612(6) 0.60007(2) 0.02099(14) Uani 0.916(7) 1 d D U P A
1
H1AB H 0.2720(19) 0.328(3) 0.6334(8) 0.113(13) Uiso 0.916(7) 1 d D . P A 1
H1AA H 0.3165(12) 0.456(3) 0.5906(8) 0.068(9) Uiso 0.916(7) 1 d D . P A 1
As1B As 0.2658(8) 0.4162(8) 0.6016(2) 0.0260(8) Uani 0.084(7) 1 d . U P A 2
Ga2 Ga 0.72775(2) 0.62037(2) 0.64212(2) 0.01101(4) Uani 1 1 d . . . . .
As2A As 0.71999(11) 0.40526(7) 0.60501(2) 0.01938(18) Uani 0.872(7) 1 d D . P B
1
H2AB H 0.7584(13) 0.336(3) 0.6361(7) 0.048(7) Uiso 0.872(7) 1 d D . P B 1
H2AA H 0.7862(13) 0.440(3) 0.5850(9) 0.078(10) Uiso 0.872(7) 1 d D . P B 1
As2B As 0.7461(7) 0.4183(4) 0.60312(9) 0.0186(10) Uani 0.128(7) 1 d . . P B 2
C1 C 0.26141(9) 0.42188(17) 0.74272(5) 0.0259(3) Uani 1 1 d . . . . .
H1A H 0.279106 0.411242 0.715372 0.039 Uiso 1 1 calc R U . . .
H1B H 0.255887 0.330362 0.754974 0.039 Uiso 1 1 calc R U . . .
H1C H 0.296960 0.476634 0.758486 0.039 Uiso 1 1 calc R U . . .
C2 C 0.18668(8) 0.49610(15) 0.74164(4) 0.0169(3) Uani 1 1 d . . . . .
H2 H 0.193636 0.588600 0.728800 0.020 Uiso 1 1 calc R U . . .
C20 C 0.34420(9) 0.87688(16) 0.53537(5) 0.0217(3) Uani 1 1 d . . . . .
H20 H 0.391365 0.919476 0.535270 0.026 Uiso 1 1 calc R U . . .
C21 C 0.31246(10) 0.83272(18) 0.49980(5) 0.0267(3) Uani 1 1 d . . . . .
H21 H 0.337660 0.845269 0.475420 0.032 Uiso 1 1 calc R U . . .
C22 C 0.24425(10) 0.77044(18) 0.49960(4) 0.0270(3) Uani 1 1 d . . . . .
H22 H 0.222917 0.740572 0.474888 0.032 Uiso 1 1 calc R U . . .
C23 C 0.20573(8) 0.75013(16) 0.53480(4) 0.0200(3) Uani 1 1 d . . . . .
C24 C 0.34638(8) 0.90504(16) 0.61016(5) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.310517 0.894993 0.632304 0.025 Uiso 1 1 calc R U . . .
C25 C 0.37103(11) 1.05604(19) 0.60908(6) 0.0370(4) Uani 1 1 d . . . . .
H25A H 0.409506 1.067088 0.589174 0.056 Uiso 1 1 calc R U . . .
H25B H 0.390524 1.082980 0.635510 0.056 Uiso 1 1 calc R U . . .
H25C H 0.328893 1.115039 0.601880 0.056 Uiso 1 1 calc R U . . .
C26 C 0.41236(10) 0.8110(2) 0.61973(6) 0.0355(4) Uani 1 1 d . . . . .
H26A H 0.396283 0.714075 0.619591 0.053 Uiso 1 1 calc R U . . .
H26B H 0.432904 0.834455 0.646213 0.053 Uiso 1 1 calc R U . . .
H26C H 0.450111 0.824188 0.599523 0.053 Uiso 1 1 calc R U . . .
C27 C 0.13105(10) 0.6795(2) 0.53357(5) 0.0290(4) Uani 1 1 d . . . . .
H27 H 0.122690 0.639112 0.560662 0.035 Uiso 1 1 calc R U . . .
C28 C 0.06932(11) 0.7822(3) 0.52491(7) 0.0498(6) Uani 1 1 d . . . . .
H28A H 0.076558 0.824846 0.498669 0.075 Uiso 1 1 calc R U . . .
H28B H 0.069723 0.854171 0.545583 0.075 Uiso 1 1 calc R U . . .
H28C H 0.021888 0.733732 0.524888 0.075 Uiso 1 1 calc R U . . .
C29 C 0.12694(11) 0.5612(2) 0.50329(6) 0.0380(4) Uani 1 1 d . . . . .
H29A H 0.129482 0.598981 0.476127 0.057 Uiso 1 1 calc R U . . .
H29B H 0.080423 0.511135 0.506245 0.057 Uiso 1 1 calc R U . . .
H29C H 0.168286 0.497705 0.508053 0.057 Uiso 1 1 calc R U . . .
C30 C 0.81461(8) 0.42695(16) 0.73583(5) 0.0230(3) Uani 1 1 d . . . . .
H30A H 0.820590 0.410602 0.707133 0.034 Uiso 1 1 calc R U . . .
H30B H 0.813996 0.338061 0.749972 0.034 Uiso 1 1 calc R U . . .
H30C H 0.855719 0.483298 0.746087 0.034 Uiso 1 1 calc R U . . .
C31 C 0.74196(8) 0.50339(15) 0.74254(4) 0.0163(3) Uani 1 1 d . . . . .
H31 H 0.744551 0.594967 0.728667 0.020 Uiso 1 1 calc R U . . .
C32 C 0.73091(10) 0.53049(18) 0.78740(4) 0.0259(3) Uani 1 1 d . . . . .
H32A H 0.684485 0.580280 0.791042 0.039 Uiso 1 1 calc R U . . .
H32B H 0.771891 0.586446 0.798002 0.039 Uiso 1 1 calc R U . . .
H32C H 0.729330 0.442019 0.801729 0.039 Uiso 1 1 calc R U . . .
C33 C 0.62811(7) 0.48241(13) 0.69627(4) 0.0119(2) Uani 1 1 d . . . . .
C34 C 0.67691(7) 0.42393(14) 0.72484(4) 0.0138(2) Uani 1 1 d . . . . .
C35 C 0.66388(8) 0.28884(15) 0.73789(4) 0.0173(3) Uani 1 1 d . . . . .
H35 H 0.695784 0.248796 0.757568 0.021 Uiso 1 1 calc R U . . .
C36 C 0.60511(8) 0.21213(15) 0.72258(4) 0.0178(3) Uani 1 1 d . . . . .
H36 H 0.597782 0.119372 0.731108 0.021 Uiso 1 1 calc R U . . .
C37 C 0.55730(8) 0.27172(15) 0.69483(4) 0.0162(3) Uani 1 1 d . . . . .
H37 H 0.516954 0.218973 0.684612 0.019 Uiso 1 1 calc R U . . .
C38 C 0.56678(7) 0.40713(14) 0.68147(4) 0.0136(2) Uani 1 1 d . . . . .
C39 C 0.50916(8) 0.46785(15) 0.65281(4) 0.0174(3) Uani 1 1 d . . . . .
H39 H 0.522625 0.566447 0.647443 0.021 Uiso 1 1 calc R U . . .
C40 C 0.50527(9) 0.39096(18) 0.61277(5) 0.0260(3) Uani 1 1 d . . . . .
H40A H 0.469123 0.436226 0.594959 0.039 Uiso 1 1 calc R U . . .
H40B H 0.490420 0.294735 0.617284 0.039 Uiso 1 1 calc R U . . .
H40C H 0.553782 0.392706 0.600426 0.039 Uiso 1 1 calc R U . . .
C41 C 0.43354(8) 0.46599(18) 0.67256(5) 0.0262(3) Uani 1 1 d . . . . .
H41A H 0.397322 0.512498 0.655070 0.039 Uiso 1 1 calc R U . . .
H41B H 0.436780 0.514358 0.698317 0.039 Uiso 1 1 calc R U . . .
H41C H 0.418235 0.369910 0.676904 0.039 Uiso 1 1 calc R U . . .
C42 C 0.60880(7) 0.73023(14) 0.68763(4) 0.0121(2) Uani 1 1 d . . . . .
C43 C 0.55749(8) 0.73153(16) 0.72256(4) 0.0196(3) Uani 1 1 d . . . . .
H43A H 0.546341 0.827500 0.729817 0.029 Uiso 0.60(2) 1 calc R U P C 1
H43B H 0.581049 0.684575 0.745440 0.029 Uiso 0.60(2) 1 calc R U P C 1
H43C H 0.511718 0.683370 0.715112 0.029 Uiso 0.60(2) 1 calc R U P C 1
H43D H 0.552796 0.637471 0.733224 0.029 Uiso 0.40(2) 1 calc R U P C 2
H43E H 0.508940 0.765145 0.713646 0.029 Uiso 0.40(2) 1 calc R U P C 2
H43F H 0.577372 0.792828 0.743499 0.029 Uiso 0.40(2) 1 calc R U P C 2
C44 C 0.61496(7) 0.85326(14) 0.66569(4) 0.0134(2) Uani 1 1 d . . . . .
H44 H 0.593613 0.933075 0.677373 0.016 Uiso 1 1 calc R U . . .
C45 C 0.64869(7) 0.87388(14) 0.62859(4) 0.0130(2) Uani 1 1 d . . . . .
C46 C 0.63301(9) 1.00988(15) 0.60790(4) 0.0208(3) Uani 1 1 d . . . . .
H46A H 0.600374 0.994048 0.584642 0.031 Uiso 0.41(2) 1 calc R U P D 1
H46B H 0.679350 1.050778 0.599075 0.031 Uiso 0.41(2) 1 calc R U P D 1
H46C H 0.609127 1.073175 0.626546 0.031 Uiso 0.41(2) 1 calc R U P D 1
H46D H 0.653301 1.007910 0.580948 0.031 Uiso 0.59(2) 1 calc R U P D 2
H46E H 0.655900 1.085425 0.623282 0.031 Uiso 0.59(2) 1 calc R U P D 2
H46F H 0.579650 1.024667 0.606034 0.031 Uiso 0.59(2) 1 calc R U P D 2
C47 C 0.72255(8) 0.80117(14) 0.57248(4) 0.0132(2) Uani 1 1 d . . . . .
C48 C 0.68450(8) 0.74947(15) 0.53859(4) 0.0176(3) Uani 1 1 d . . . . .
C49 C 0.71784(9) 0.76165(16) 0.50144(4) 0.0222(3) Uani 1 1 d . . . . .
H49 H 0.692590 0.729048 0.478122 0.027 Uiso 1 1 calc R U . . .
C50 C 0.78675(10) 0.82012(16) 0.49799(4) 0.0243(3) Uani 1 1 d . . . . .
H50 H 0.808760 0.826311 0.472492 0.029 Uiso 1 1 calc R U . . .
C51 C 0.82380(9) 0.86965(16) 0.53151(5) 0.0217(3) Uani 1 1 d . . . . .
H51 H 0.871259 0.909629 0.528813 0.026 Uiso 1 1 calc R U . . .
C52 C 0.79259(8) 0.86191(14) 0.56933(4) 0.0155(3) Uani 1 1 d . . . . .
C53 C 0.60889(9) 0.68323(18) 0.54061(4) 0.0239(3) Uani 1 1 d . . . . .
H53 H 0.597897 0.666363 0.569410 0.029 Uiso 1 1 calc R U . . .
C54 C 0.60513(10) 0.54395(19) 0.51869(5) 0.0303(4) Uani 1 1 d . . . . .
H54A H 0.608788 0.559466 0.489814 0.045 Uiso 1 1 calc R U . . .
H54B H 0.558233 0.498344 0.524307 0.045 Uiso 1 1 calc R U . . .
H54C H 0.645975 0.484957 0.527922 0.045 Uiso 1 1 calc R U . . .
C55 C 0.54949(10) 0.7800(2) 0.52336(7) 0.0441(5) Uani 1 1 d . . . . .
H55A H 0.559369 0.798639 0.495139 0.066 Uiso 1 1 calc R U . . .
H55B H 0.550010 0.867333 0.538323 0.066 Uiso 1 1 calc R U . . .
H55C H 0.501079 0.736114 0.525570 0.066 Uiso 1 1 calc R U . . .
C56 C 0.83456(8) 0.92227(15) 0.60511(4) 0.0175(3) Uani 1 1 d . . . . .
H56 H 0.805153 0.903936 0.629540 0.021 Uiso 1 1 calc R U . . .
C57 C 0.84302(10) 1.07868(17) 0.60093(5) 0.0291(4) Uani 1 1 d . . . . .
H57A H 0.873341 1.099352 0.577740 0.044 Uiso 1 1 calc R U . . .
H57B H 0.866836 1.116131 0.625182 0.044 Uiso 1 1 calc R U . . .
H57C H 0.794330 1.121092 0.597194 0.044 Uiso 1 1 calc R U . . .
C58 C 0.90999(10) 0.8557(2) 0.61136(6) 0.0323(4) Uani 1 1 d . . . . .
H58A H 0.940517 0.874759 0.588132 0.048 Uiso 1 1 calc R U . . .
H58B H 0.904188 0.755418 0.614481 0.048 Uiso 1 1 calc R U . . .
H58C H 0.933783 0.894173 0.635478 0.048 Uiso 1 1 calc R U . . .
N1 N 0.12821(6) 0.59740(11) 0.66483(3) 0.0109(2) Uani 1 1 d . . . . .
N2 N 0.20020(6) 0.77385(12) 0.60765(3) 0.0118(2) Uani 1 1 d . . . . .
N3 N 0.64535(6) 0.61490(11) 0.67906(3) 0.0115(2) Uani 1 1 d . . . . .
N4 N 0.69196(6) 0.78099(12) 0.61169(3) 0.0118(2) Uani 1 1 d . . . . .
C3 C 0.15948(11) 0.52028(19) 0.78427(5) 0.0305(4) Uani 1 1 d . . . . .
H3A H 0.112206 0.569245 0.783074 0.046 Uiso 1 1 calc R U . . .
H3B H 0.195681 0.576106 0.799257 0.046 Uiso 1 1 calc R U . . .
H3C H 0.153189 0.430935 0.797685 0.046 Uiso 1 1 calc R U . . .
C4 C 0.10314(7) 0.46589(14) 0.67959(4) 0.0118(2) Uani 1 1 d . . . . .
C5 C 0.13135(7) 0.41510(14) 0.71628(4) 0.0130(2) Uani 1 1 d . . . . .
C6 C 0.10874(8) 0.28453(14) 0.72900(4) 0.0156(3) Uani 1 1 d . . . . .
H6 H 0.127422 0.248875 0.753678 0.019 Uiso 1 1 calc R U . . .
C7 C 0.05965(8) 0.20591(15) 0.70641(4) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.044747 0.117302 0.715586 0.021 Uiso 1 1 calc R U . . .
C8 C 0.03233(8) 0.25701(15) 0.67033(4) 0.0171(3) Uani 1 1 d . . . . .
H8 H -0.001569 0.202829 0.655000 0.020 Uiso 1 1 calc R U . . .
C9 C 0.05366(7) 0.38667(14) 0.65604(4) 0.0145(2) Uani 1 1 d . . . . .
C10 C 0.02095(8) 0.43906(16) 0.61669(4) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.044661 0.529640 0.610271 0.024 Uiso 1 1 calc R U . . .
C11 C 0.03498(9) 0.33847(19) 0.58221(5) 0.0282(4) Uani 1 1 d . . . . .
H11A H 0.014568 0.377093 0.557245 0.042 Uiso 1 1 calc R U . . .
H11B H 0.011226 0.249553 0.587739 0.042 Uiso 1 1 calc R U . . .
H11C H 0.088134 0.324432 0.579604 0.042 Uiso 1 1 calc R U . . .
C12 C -0.06197(9) 0.46265(19) 0.62010(6) 0.0301(4) Uani 1 1 d . . . . .
H12A H -0.081364 0.502976 0.595130 0.045 Uiso 1 1 calc R U . . .
H12B H -0.071218 0.526085 0.642340 0.045 Uiso 1 1 calc R U . . .
H12C H -0.086479 0.374014 0.625028 0.045 Uiso 1 1 calc R U . . .
C13 C 0.09203(7) 0.71418(14) 0.67253(4) 0.0123(2) Uani 1 1 d . . . . .
C14 C 0.02890(8) 0.71127(16) 0.70106(4) 0.0188(3) Uani 1 1 d . . . . .
H14A H -0.015058 0.674300 0.687327 0.028 Uiso 0.51(4) 1 calc R U P E 1
H14B H 0.018894 0.805455 0.710434 0.028 Uiso 0.51(4) 1 calc R U P E 1
H14C H 0.041765 0.652161 0.723992 0.028 Uiso 0.51(4) 1 calc R U P E 1
H14D H 0.048158 0.714144 0.728652 0.028 Uiso 0.49(4) 1 calc R U P E 2
H14E H 0.000394 0.626085 0.696947 0.028 Uiso 0.49(4) 1 calc R U P E 2
H14F H -0.002951 0.791687 0.696154 0.028 Uiso 0.49(4) 1 calc R U P E 2
C15 C 0.10961(7) 0.84216(14) 0.65538(4) 0.0134(2) Uani 1 1 d . . . . .
H15 H 0.087754 0.921163 0.667234 0.016 Uiso 1 1 calc R U . . .
C16 C 0.15553(7) 0.86838(14) 0.62283(4) 0.0135(2) Uani 1 1 d . . . . .
C17 C 0.15254(9) 1.01159(15) 0.60496(5) 0.0217(3) Uani 1 1 d . . . . .
H17A H 0.124292 1.009096 0.579672 0.033 Uiso 0.45(3) 1 calc R U P F 1
H17B H 0.202700 1.043911 0.599968 0.033 Uiso 0.45(3) 1 calc R U P F 1
H17C H 0.128685 1.074900 0.623608 0.033 Uiso 0.45(3) 1 calc R U P F 1
H17D H 0.162858 1.006328 0.576322 0.033 Uiso 0.55(3) 1 calc R U P F 2
H17E H 0.189429 1.070540 0.618331 0.033 Uiso 0.55(3) 1 calc R U P F 2
H17F H 0.103390 1.051039 0.608595 0.033 Uiso 0.55(3) 1 calc R U P F 2
C18 C 0.23827(8) 0.79822(14) 0.57078(4) 0.0140(3) Uani 1 1 d . . . . .
C19 C 0.30799(8) 0.85990(14) 0.57162(4) 0.0164(3) Uani 1 1 d . . . . .
H1GA H 0.2792(10) 0.6539(19) 0.6718(5) 0.025(5) Uiso 1 1 d . . . . .
H2GA H 0.7968(10) 0.6612(19) 0.6642(5) 0.025(5) Uiso 1 1 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
Ga1 N2 1.9567(11) . ?
Ga1 N1 1.9582(11) . ?
Ga1 As1B 2.401(7) . ?
Ga1 As1A 2.4163(6) . ?
Ga1 H1GA 1.498(18) . ?
As1A H1AB 1.42(2) . ?
As1A H1AA 1.42(2) . ?
Ga2 N4 1.9585(11) . ?
Ga2 N3 1.9590(11) . ?
Ga2 As2B 2.373(3) . ?
Ga2 As2A 2.4218(6) . ?
Ga2 H2GA 1.495(18) . ?
As2A H2AB 1.412(19) . ?
As2A H2AA 1.42(2) . ?
C1 C2 1.534(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.5184(19) . ?
C2 C3 1.535(2) . ?
C2 H2 1.0000 . ?
C20 C21 1.378(2) . ?
C20 C19 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C18 1.4079(19) . ?
C23 C27 1.518(2) . ?
C24 C19 1.516(2) . ?
C24 C25 1.526(2) . ?
C24 C26 1.532(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.520(3) . ?
C27 C29 1.526(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.532(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.5184(19) . ?
C31 C32 1.539(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.4078(18) . ?
C33 C38 1.4110(19) . ?
C33 N3 1.4394(16) . ?
C34 C35 1.3969(19) . ?
C35 C36 1.388(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3933(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.5218(18) . ?
C39 C40 1.531(2) . ?
C39 C41 1.535(2) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N3 1.3303(17) . ?
C42 C44 1.4016(18) . ?
C42 C43 1.5077(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 C45 1.4078(18) . ?
C44 H44 0.9500 . ?
C45 N4 1.3259(17) . ?
C45 C46 1.5085(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 C52 1.406(2) . ?
C47 C48 1.4065(19) . ?
C47 N4 1.4461(16) . ?
C48 C49 1.397(2) . ?
C48 C53 1.517(2) . ?
C49 C50 1.379(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.3974(19) . ?
C51 H51 0.9500 . ?
C52 C56 1.521(2) . ?
C53 C55 1.531(3) . ?
C53 C54 1.532(2) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.523(2) . ?
C56 C57 1.525(2) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N1 C13 1.3326(17) . ?
N1 C4 1.4394(17) . ?
N2 C16 1.3283(17) . ?
N2 C18 1.4438(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.4074(18) . ?
C4 C9 1.4082(18) . ?
C5 C6 1.3949(19) . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3973(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.5189(19) . ?
C10 C12 1.529(2) . ?
C10 C11 1.532(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.4018(19) . ?
C13 C14 1.5054(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 C16 1.4065(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.5067(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 C19 1.399(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 95.22(5) . . ?
N2 Ga1 As1B 113.85(17) . . ?
N1 Ga1 As1B 117.7(3) . . ?
N2 Ga1 As1A 112.92(4) . . ?
N1 Ga1 As1A 109.25(5) . . ?
N2 Ga1 H1GA 107.9(7) . . ?
N1 Ga1 H1GA 107.5(7) . . ?
As1B Ga1 H1GA 112.9(8) . . ?
As1A Ga1 H1GA 120.9(7) . . ?
Ga1 As1A H1AB 93.1(15) . . ?
Ga1 As1A H1AA 90.0(12) . . ?
H1AB As1A H1AA 93.2(18) . . ?
N4 Ga2 N3 95.68(5) . . ?
N4 Ga2 As2B 114.48(7) . . ?
N3 Ga2 As2B 116.2(3) . . ?
N4 Ga2 As2A 113.45(3) . . ?
N3 Ga2 As2A 105.20(6) . . ?
N4 Ga2 H2GA 108.3(7) . . ?
N3 Ga2 H2GA 109.8(7) . . ?
As2B Ga2 H2GA 111.3(8) . . ?
As2A Ga2 H2GA 121.3(7) . . ?
Ga2 As2A H2AB 90.5(10) . . ?
Ga2 As2A H2AA 89.9(13) . . ?
H2AB As2A H2AA 92.7(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 C1 110.33(12) . . ?
C5 C2 C3 112.03(12) . . ?
C1 C2 C3 110.49(13) . . ?
C5 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C21 C20 C19 120.99(15) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.00(14) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.57(15) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 117.72(14) . . ?
C22 C23 C27 120.21(14) . . ?
C18 C23 C27 122.07(13) . . ?
C19 C24 C25 112.64(14) . . ?
C19 C24 C26 110.57(14) . . ?
C25 C24 C26 110.06(14) . . ?
C19 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.52(16) . . ?
C23 C27 C29 112.71(15) . . ?
C28 C27 C29 109.60(15) . . ?
C23 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C30 111.39(12) . . ?
C34 C31 C32 110.50(12) . . ?
C30 C31 C32 110.72(12) . . ?
C34 C31 H31 108.0 . . ?
C30 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.84(12) . . ?
C34 C33 N3 119.24(12) . . ?
C38 C33 N3 119.62(11) . . ?
C35 C34 C33 118.56(13) . . ?
C35 C34 C31 119.04(12) . . ?
C33 C34 C31 122.39(12) . . ?
C36 C35 C34 121.12(13) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.52(13) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.69(13) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 118.22(12) . . ?
C37 C38 C39 118.39(12) . . ?
C33 C38 C39 123.36(12) . . ?
C38 C39 C40 112.49(12) . . ?
C38 C39 C41 109.53(12) . . ?
C40 C39 C41 110.12(12) . . ?
C38 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C44 123.48(12) . . ?
N3 C42 C43 119.47(12) . . ?
C44 C42 C43 117.05(12) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
H43D C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C44 C45 128.40(12) . . ?
C42 C44 H44 115.8 . . ?
C45 C44 H44 115.8 . . ?
N4 C45 C44 123.45(12) . . ?
N4 C45 C46 120.11(12) . . ?
C44 C45 C46 116.44(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
H46D C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C52 C47 C48 121.21(12) . . ?
C52 C47 N4 119.21(12) . . ?
C48 C47 N4 119.37(12) . . ?
C49 C48 C47 118.11(13) . . ?
C49 C48 C53 118.91(13) . . ?
C47 C48 C53 122.97(12) . . ?
C50 C49 C48 121.24(14) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.13(14) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 121.04(14) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 118.26(13) . . ?
C51 C52 C56 118.99(13) . . ?
C47 C52 C56 122.73(12) . . ?
C48 C53 C55 110.91(15) . . ?
C48 C53 C54 112.36(13) . . ?
C55 C53 C54 109.36(14) . . ?
C48 C53 H53 108.0 . . ?
C55 C53 H53 108.0 . . ?
C54 C53 H53 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C58 112.40(13) . . ?
C52 C56 C57 110.93(12) . . ?
C58 C56 C57 109.79(14) . . ?
C52 C56 H56 107.8 . . ?
C58 C56 H56 107.8 . . ?
C57 C56 H56 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C13 N1 C4 121.31(11) . . ?
C13 N1 Ga1 118.37(9) . . ?
C4 N1 Ga1 119.66(8) . . ?
C16 N2 C18 121.34(11) . . ?
C16 N2 Ga1 118.46(9) . . ?
C18 N2 Ga1 119.65(8) . . ?
C42 N3 C33 123.00(11) . . ?
C42 N3 Ga2 120.22(9) . . ?
C33 N3 Ga2 116.77(8) . . ?
C45 N4 C47 122.42(11) . . ?
C45 N4 Ga2 120.51(9) . . ?
C47 N4 Ga2 116.60(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.97(12) . . ?
C5 C4 N1 119.59(12) . . ?
C9 C4 N1 119.35(11) . . ?
C6 C5 C4 118.44(12) . . ?
C6 C5 C2 119.39(12) . . ?
C4 C5 C2 122.15(12) . . ?
C7 C6 C5 121.32(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.68(13) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.31(13) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 118.27(12) . . ?
C8 C9 C10 119.21(12) . . ?
C4 C9 C10 122.48(12) . . ?
C9 C10 C12 110.72(13) . . ?
C9 C10 C11 111.84(13) . . ?
C12 C10 C11 109.22(13) . . ?
C9 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 123.35(12) . . ?
N1 C13 C14 119.40(12) . . ?
C15 C13 C14 117.24(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 C16 128.19(12) . . ?
C13 C15 H15 115.9 . . ?
C16 C15 H15 115.9 . . ?
N2 C16 C15 123.18(12) . . ?
N2 C16 C17 119.79(12) . . ?
C15 C16 C17 117.03(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C19 C18 C23 121.46(13) . . ?
C19 C18 N2 120.03(12) . . ?
C23 C18 N2 118.37(12) . . ?
C18 C19 C20 118.22(13) . . ?
C18 C19 C24 122.70(12) . . ?
C20 C19 C24 119.07(13) . . ?

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 C20 C21 C22 -0.2(2) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 1.3(2) . . . . ?
C21 C22 C23 C27 -179.24(16) . . . . ?
C22 C23 C27 C28 -86.0(2) . . . . ?
C18 C23 C27 C28 93.50(18) . . . . ?
C22 C23 C27 C29 37.8(2) . . . . ?
C18 C23 C27 C29 -142.72(16) . . . . ?
C38 C33 C34 C35 0.8(2) . . . . ?
N3 C33 C34 C35 -172.84(12) . . . . ?
C38 C33 C34 C31 -177.81(12) . . . . ?
N3 C33 C34 C31 8.53(19) . . . . ?
C30 C31 C34 C35 58.16(17) . . . . ?
C32 C31 C34 C35 -65.36(17) . . . . ?
C30 C31 C34 C33 -123.22(14) . . . . ?
C32 C31 C34 C33 113.27(15) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C31 C34 C35 C36 179.99(13) . . . . ?
C34 C35 C36 C37 -2.0(2) . . . . ?
C35 C36 C37 C38 0.5(2) . . . . ?
C36 C37 C38 C33 1.6(2) . . . . ?
C36 C37 C38 C39 -176.38(13) . . . . ?
C34 C33 C38 C37 -2.2(2) . . . . ?
N3 C33 C38 C37 171.40(12) . . . . ?
C34 C33 C38 C39 175.62(12) . . . . ?
N3 C33 C38 C39 -10.74(19) . . . . ?
C37 C38 C39 C40 -63.65(17) . . . . ?
C33 C38 C39 C40 118.50(15) . . . . ?
C37 C38 C39 C41 59.17(17) . . . . ?
C33 C38 C39 C41 -118.68(15) . . . . ?
N3 C42 C44 C45 11.2(2) . . . . ?
C43 C42 C44 C45 -168.63(14) . . . . ?
C42 C44 C45 N4 -12.3(2) . . . . ?
C42 C44 C45 C46 167.34(14) . . . . ?
C52 C47 C48 C49 -0.8(2) . . . . ?
N4 C47 C48 C49 -175.48(13) . . . . ?
C52 C47 C48 C53 -179.98(14) . . . . ?
N4 C47 C48 C53 5.3(2) . . . . ?
C47 C48 C49 C50 1.3(2) . . . . ?
C53 C48 C49 C50 -179.52(15) . . . . ?
C48 C49 C50 C51 -0.8(2) . . . . ?
C49 C50 C51 C52 -0.1(2) . . . . ?
C50 C51 C52 C47 0.5(2) . . . . ?
C50 C51 C52 C56 -178.00(14) . . . . ?
C48 C47 C52 C51 -0.1(2) . . . . ?
N4 C47 C52 C51 174.61(12) . . . . ?
C48 C47 C52 C56 178.39(13) . . . . ?
N4 C47 C52 C56 -6.9(2) . . . . ?
C49 C48 C53 C55 -72.62(19) . . . . ?
C47 C48 C53 C55 106.56(17) . . . . ?
C49 C48 C53 C54 50.1(2) . . . . ?
C47 C48 C53 C54 -130.70(15) . . . . ?
C51 C52 C56 C58 -58.90(18) . . . . ?
C47 C52 C56 C58 122.64(15) . . . . ?
C51 C52 C56 C57 64.45(18) . . . . ?
C47 C52 C56 C57 -114.01(16) . . . . ?
C44 C42 N3 C33 -167.12(12) . . . . ?
C43 C42 N3 C33 12.70(19) . . . . ?
C44 C42 N3 Ga2 13.78(18) . . . . ?
C43 C42 N3 Ga2 -166.40(10) . . . . ?
C34 C33 N3 C42 -108.62(15) . . . . ?
C38 C33 N3 C42 77.64(17) . . . . ?
C34 C33 N3 Ga2 70.50(14) . . . . ?
C38 C33 N3 Ga2 -103.23(12) . . . . ?
C44 C45 N4 C47 176.32(12) . . . . ?
C46 C45 N4 C47 -3.4(2) . . . . ?
C44 C45 N4 Ga2 -11.83(18) . . . . ?
C46 C45 N4 Ga2 168.49(10) . . . . ?
C52 C47 N4 C45 92.52(16) . . . . ?
C48 C47 N4 C45 -92.69(16) . . . . ?
C52 C47 N4 Ga2 -79.63(14) . . . . ?
C48 C47 N4 Ga2 95.16(13) . . . . ?
C13 N1 C4 C5 -93.25(15) . . . . ?
Ga1 N1 C4 C5 77.35(14) . . . . ?
C13 N1 C4 C9 90.10(16) . . . . ?
Ga1 N1 C4 C9 -99.29(13) . . . . ?
C9 C4 C5 C6 -0.5(2) . . . . ?
N1 C4 C5 C6 -177.06(12) . . . . ?
C9 C4 C5 C2 177.95(13) . . . . ?
N1 C4 C5 C2 1.37(19) . . . . ?
C1 C2 C5 C6 65.84(16) . . . . ?
C3 C2 C5 C6 -57.70(18) . . . . ?
C1 C2 C5 C4 -112.57(15) . . . . ?
C3 C2 C5 C4 123.89(15) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C2 C5 C6 C7 -178.60(13) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C7 C8 C9 C4 -0.9(2) . . . . ?
C7 C8 C9 C10 -178.83(13) . . . . ?
C5 C4 C9 C8 1.0(2) . . . . ?
N1 C4 C9 C8 177.58(12) . . . . ?
C5 C4 C9 C10 178.82(13) . . . . ?
N1 C4 C9 C10 -4.6(2) . . . . ?
C8 C9 C10 C12 65.04(18) . . . . ?
C4 C9 C10 C12 -112.78(15) . . . . ?
C8 C9 C10 C11 -57.01(18) . . . . ?
C4 C9 C10 C11 125.17(15) . . . . ?
C4 N1 C13 C15 -172.97(12) . . . . ?
Ga1 N1 C13 C15 16.31(17) . . . . ?
C4 N1 C13 C14 7.12(18) . . . . ?
Ga1 N1 C13 C14 -163.60(10) . . . . ?
N1 C13 C15 C16 13.3(2) . . . . ?
C14 C13 C15 C16 -166.82(13) . . . . ?
C18 N2 C16 C15 170.83(13) . . . . ?
Ga1 N2 C16 C15 -17.74(18) . . . . ?
C18 N2 C16 C17 -9.09(19) . . . . ?
Ga1 N2 C16 C17 162.34(11) . . . . ?
C13 C15 C16 N2 -12.5(2) . . . . ?
C13 C15 C16 C17 167.47(14) . . . . ?
C22 C23 C18 C19 -2.2(2) . . . . ?
C27 C23 C18 C19 178.31(14) . . . . ?
C22 C23 C18 N2 -177.97(13) . . . . ?
C27 C23 C18 N2 2.6(2) . . . . ?
C16 N2 C18 C19 89.88(16) . . . . ?
Ga1 N2 C18 C19 -81.45(14) . . . . ?
C16 N2 C18 C23 -94.31(16) . . . . ?
Ga1 N2 C18 C23 94.35(14) . . . . ?
C23 C18 C19 C20 1.9(2) . . . . ?
N2 C18 C19 C20 177.61(12) . . . . ?
C23 C18 C19 C24 -176.32(14) . . . . ?
N2 C18 C19 C24 -0.7(2) . . . . ?
C21 C20 C19 C18 -0.7(2) . . . . ?
C21 C20 C19 C24 177.64(14) . . . . ?
C25 C24 C19 C18 -126.71(16) . . . . ?
C26 C24 C19 C18 109.69(16) . . . . ?
C25 C24 C19 C20 55.04(19) . . . . ?
C26 C24 C19 C20 -68.56(18) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.064


