# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_DW280
_database_code_depnum_ccdc_archive 'CCDC 2025224'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 GaI(Me2IPr)[(NDipp)2C12H5]*0.5tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H57 Ga I N4, 0.33(C7 H8)'
_chemical_formula_sum            'C49.33 H59.67 Ga I N4'
_chemical_formula_weight         905.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   30.5012(5)
_cell_length_b                   30.5012(5)
_cell_length_c                   25.1712(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20280.0(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    398(2)
_cell_measurement_reflns_used    11921
_cell_measurement_theta_min      3.8490
_cell_measurement_theta_max      75.9080

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             8418
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.484
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      398(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            43818
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.891
_diffrn_reflns_theta_max         76.329
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9219
_reflns_number_gt                8358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_fraction_full    0.981

_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+24.0515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3648 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9219
_refine_ls_number_parameters     509
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.63146(2) 0.83088(2) 0.46781(3) 0.02984(14) Uani 1 1 d . . . . .
I1 I 0.64258(2) 0.91445(2) 0.42382(2) 0.04021(10) Uani 1 1 d . . . . .
N1 N 0.56278(17) 0.77604(16) 0.4625(2) 0.0318(9) Uani 1 1 d . . . . .
N2 N 0.62509(17) 0.83168(18) 0.5434(2) 0.0346(10) Uani 1 1 d . . . . .
N3 N 0.6903(2) 0.8125(2) 0.3832(3) 0.0502(14) Uani 1 1 d . . . . .
N4 N 0.73956(19) 0.85384(19) 0.4487(2) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.54297(19) 0.76979(18) 0.5137(2) 0.0304(10) Uani 1 1 d . . . . .
C2 C 0.57449(19) 0.7981(2) 0.5544(2) 0.0315(11) Uani 1 1 d . . . . .
C3 C 0.5460(2) 0.7851(2) 0.6041(2) 0.0384(12) Uani 1 1 d . . . . .
C4 C 0.4964(2) 0.7461(2) 0.5903(2) 0.0363(12) Uani 1 1 d . . . . .
C5 C 0.4924(2) 0.73580(19) 0.5351(2) 0.0322(11) Uani 1 1 d . . . . .
C6 C 0.4467(2) 0.6984(2) 0.5163(3) 0.0382(12) Uani 1 1 d . . . . .
H6 H 0.442259 0.690740 0.480268 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4060(2) 0.6712(2) 0.5527(3) 0.0446(14) Uani 1 1 d . . . . .
H7 H 0.375242 0.645343 0.539987 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4111(2) 0.6821(3) 0.6060(3) 0.0502(16) Uani 1 1 d . . . . .
H8 H 0.383752 0.663788 0.628582 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4575(2) 0.7210(3) 0.6272(3) 0.0488(15) Uani 1 1 d . . . . .
C10 C 0.4689(3) 0.7372(4) 0.6810(3) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.444308 0.721841 0.707181 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5157(3) 0.7750(4) 0.6939(3) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.522128 0.785408 0.729175 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5560(3) 0.7997(3) 0.6563(3) 0.0597(19) Uani 1 1 d . . . . .
H12 H 0.587958 0.824984 0.666983 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5346(2) 0.7382(2) 0.4237(2) 0.0338(11) Uani 1 1 d . . . . .
C14 C 0.5122(3) 0.7490(2) 0.3810(3) 0.0461(14) Uani 1 1 d . . . . .
C15 C 0.4857(3) 0.7117(3) 0.3425(3) 0.0526(16) Uani 1 1 d . . . . .
H15 H 0.472306 0.719367 0.313173 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4793(3) 0.6635(3) 0.3474(3) 0.0576(18) Uani 1 1 d . . . . .
H16 H 0.461356 0.638979 0.321802 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4997(3) 0.6526(2) 0.3905(3) 0.0494(16) Uani 1 1 d . . . . .
H17 H 0.495097 0.620236 0.394021 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5274(2) 0.6891(2) 0.4294(2) 0.0348(12) Uani 1 1 d . . . . .
C19 C 0.5119(4) 0.7994(3) 0.3785(4) 0.084(3) Uani 1 1 d . . . . .
H19 H 0.541780 0.825199 0.397425 0.100 Uiso 1 1 calc R U . . .
C20 C 0.5148(5) 0.8169(4) 0.3200(5) 0.113(5) Uani 1 1 d . . . . .
H20A H 0.536729 0.808887 0.300159 0.170 Uiso 1 1 calc R U . . .
H20B H 0.527790 0.852749 0.319158 0.170 Uiso 1 1 calc R U . . .
H20C H 0.481511 0.799753 0.304620 0.170 Uiso 1 1 calc R U . . .
C21 C 0.4647(6) 0.7934(5) 0.4065(4) 0.109(5) Uani 1 1 d . . . . .
C22 C 0.5487(2) 0.6740(2) 0.4768(3) 0.0397(13) Uani 1 1 d . . . . .
H22 H 0.558200 0.699913 0.504343 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5958(3) 0.6726(3) 0.4609(4) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.587555 0.647800 0.433456 0.096 Uiso 1 1 calc R U . . .
H23B H 0.608918 0.663703 0.491216 0.096 Uiso 1 1 calc R U . . .
H23C H 0.620862 0.705253 0.448051 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5096(3) 0.6232(3) 0.5006(4) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.479007 0.623702 0.508053 0.093 Uiso 1 1 calc R U . . .
H24B H 0.522717 0.617511 0.532951 0.093 Uiso 1 1 calc R U . . .
H24C H 0.502671 0.596618 0.475829 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6600(2) 0.8477(2) 0.5866(2) 0.0335(11) Uani 1 1 d . . . . .
C26 C 0.6800(2) 0.8969(2) 0.6069(3) 0.0405(13) Uani 1 1 d . . . . .
C27 C 0.7128(3) 0.9112(3) 0.6505(3) 0.0528(16) Uani 1 1 d . . . . .
H27 H 0.726272 0.943669 0.664370 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7255(3) 0.8781(3) 0.6730(3) 0.0573(18) Uani 1 1 d . . . . .
H28 H 0.747333 0.888186 0.701936 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7058(3) 0.8301(3) 0.6527(3) 0.0524(16) Uani 1 1 d . . . . .
H29 H 0.714696 0.807933 0.668130 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6727(2) 0.8139(2) 0.6098(3) 0.0407(13) Uani 1 1 d . . . . .
C31 C 0.6670(4) 0.9346(3) 0.5829(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.659428 0.925979 0.545272 0.077 Uiso 1 1 calc R U . . .
C32 C 0.7097(4) 0.9892(4) 0.5858(5) 0.083(3) Uani 1 1 d . . . . .
H32A H 0.713932 1.000808 0.621841 0.125 Uiso 1 1 calc R U . . .
H32B H 0.701596 1.009892 0.563792 0.125 Uiso 1 1 calc R U . . .
H32C H 0.740467 0.991313 0.573440 0.125 Uiso 1 1 calc R U . . .
C33 C 0.6200(3) 0.9294(3) 0.6082(6) 0.103(5) Uani 1 1 d . . . . .
H33A H 0.591969 0.896220 0.601313 0.154 Uiso 1 1 calc R U . . .
H33B H 0.612986 0.954371 0.593594 0.154 Uiso 1 1 calc R U . . .
H33C H 0.625018 0.934449 0.645859 0.154 Uiso 1 1 calc R U . . .
C34 C 0.6512(3) 0.7595(2) 0.5894(4) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.633139 0.756808 0.556256 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6916(4) 0.7464(3) 0.5765(5) 0.089(4) Uani 1 1 d . . . . .
H35A H 0.713303 0.753444 0.606711 0.134 Uiso 1 1 calc R U . . .
H35B H 0.711240 0.766360 0.546807 0.134 Uiso 1 1 calc R U . . .
H35C H 0.675990 0.711140 0.567666 0.134 Uiso 1 1 calc R U . . .
C36 C 0.6139(5) 0.7216(4) 0.6268(7) 0.123(6) Uani 1 1 d . . . . .
H36A H 0.598136 0.688658 0.610646 0.184 Uiso 1 1 calc R U . . .
H36B H 0.588491 0.730328 0.635192 0.184 Uiso 1 1 calc R U . . .
H36C H 0.630819 0.721183 0.658792 0.184 Uiso 1 1 calc R U . . .
C37 C 0.6912(2) 0.8310(2) 0.4319(3) 0.0378(12) Uani 1 1 d . . . . .
C38 C 0.7386(3) 0.8241(3) 0.3685(4) 0.060(2) Uani 1 1 d . . . . .
C39 C 0.7694(3) 0.8498(2) 0.4091(3) 0.0495(17) Uani 1 1 d . . . . .
C40 C 0.7526(4) 0.8082(4) 0.3181(4) 0.088(3) Uani 1 1 d . . . . .
H40A H 0.788714 0.826051 0.314310 0.133 Uiso 1 1 calc R U . . .
H40B H 0.737705 0.815964 0.288534 0.133 Uiso 1 1 calc R U . . .
H40C H 0.740191 0.772457 0.319057 0.133 Uiso 1 1 calc R U . . .
C41 C 0.8256(3) 0.8703(3) 0.4136(4) 0.071(3) Uani 1 1 d . . . . .
H41A H 0.838206 0.864958 0.380717 0.106 Uiso 1 1 calc R U . . .
H41B H 0.832175 0.853142 0.441751 0.106 Uiso 1 1 calc R U . . .
H41C H 0.842257 0.905902 0.421175 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6445(3) 0.7888(3) 0.3490(3) 0.061(2) Uani 1 1 d . . . . .
H42 H 0.616001 0.783311 0.371688 0.074 Uiso 1 1 calc R U . . .
C43 C 0.6484(4) 0.8256(4) 0.3050(3) 0.069(2) Uani 1 1 d . . . . .
H43A H 0.655256 0.857090 0.320627 0.103 Uiso 1 1 calc R U . . .
H43B H 0.617132 0.811177 0.285704 0.103 Uiso 1 1 calc R U . . .
H43C H 0.675427 0.831426 0.281203 0.103 Uiso 1 1 calc R U . . .
C44 C 0.6319(4) 0.7370(3) 0.3277(4) 0.092(4) Uani 1 1 d . . . . .
H44A H 0.652187 0.741304 0.296842 0.138 Uiso 1 1 calc R U . . .
H44B H 0.596714 0.718197 0.318256 0.138 Uiso 1 1 calc R U . . .
H44C H 0.638904 0.718985 0.354493 0.138 Uiso 1 1 calc R U . . .
C45 C 0.7577(3) 0.8839(3) 0.4985(4) 0.0580(19) Uani 1 1 d . . . . .
H45 H 0.727637 0.874486 0.520236 0.070 Uiso 1 1 calc R U . . .
C46 C 0.7809(3) 0.9395(3) 0.4866(4) 0.067(2) Uani 1 1 d . . . . .
H46A H 0.811382 0.950755 0.466401 0.100 Uiso 1 1 calc R U . . .
H46B H 0.788638 0.958125 0.519254 0.100 Uiso 1 1 calc R U . . .
H46C H 0.757369 0.945047 0.466410 0.100 Uiso 1 1 calc R U . . .
C47 C 0.7917(3) 0.8719(4) 0.5310(4) 0.086(3) Uani 1 1 d . . . . .
H47A H 0.780724 0.836477 0.527858 0.128 Uiso 1 1 calc R U . . .
H47B H 0.790275 0.879949 0.567603 0.128 Uiso 1 1 calc R U . . .
H47C H 0.825882 0.891472 0.518361 0.128 Uiso 1 1 calc R U . . .
C1S C 0.3437(13) 0.6891(11) 0.9128(9) 0.111(13) Uiso 0.3333 1 d D . P A -1
H1S1 H 0.337386 0.658268 0.929692 0.167 Uiso 0.3333 1 calc R U P A -1
H1S2 H 0.317173 0.696045 0.921800 0.167 Uiso 0.3333 1 calc R U P A -1
H1S3 H 0.375582 0.716501 0.924859 0.167 Uiso 0.3333 1 calc R U P A -1
C2S C 0.3453(7) 0.6838(6) 0.8544(6) 0.067(7) Uiso 0.3333 1 d G . P A -1
C3S C 0.3431(9) 0.6414(6) 0.8341(8) 0.075(7) Uiso 0.3333 1 d DG . P A -1
H3S H 0.340490 0.616201 0.856810 0.090 Uiso 0.3333 1 calc R U P A -1
C4S C 0.3446(9) 0.6359(8) 0.7806(8) 0.103(11) Uiso 0.3333 1 d G . P A -1
H4S H 0.343075 0.606922 0.766766 0.124 Uiso 0.3333 1 calc R U P A -1
C5S C 0.3484(8) 0.6728(9) 0.7474(7) 0.084(9) Uiso 0.3333 1 d G . P A -1
H5S H 0.349414 0.669060 0.710827 0.100 Uiso 0.3333 1 calc R U P A -1
C6S C 0.3506(9) 0.7152(9) 0.7676(8) 0.087(9) Uiso 0.3333 1 d G . P A -1
H6S H 0.353161 0.740475 0.744929 0.104 Uiso 0.3333 1 calc R U P A -1
C7S C 0.3491(8) 0.7208(7) 0.8211(7) 0.088(9) Uiso 0.3333 1 d DG . P A -1
H7S H 0.350573 0.749754 0.834974 0.106 Uiso 0.3333 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.914(5) . ?
Ga1 N1 1.924(4) . ?
Ga1 C37 2.034(5) . ?
Ga1 I1 2.6407(7) . ?
N1 C1 1.394(7) . ?
N1 C13 1.427(7) . ?
N2 C2 1.388(7) . ?
N2 C25 1.427(8) . ?
N3 C37 1.344(9) . ?
N3 C38 1.382(9) . ?
N3 C42 1.486(11) . ?
N4 C37 1.345(8) . ?
N4 C39 1.395(8) . ?
N4 C45 1.488(11) . ?
C1 C2 1.375(8) . ?
C1 C5 1.464(7) . ?
C2 C3 1.460(8) . ?
C3 C12 1.374(10) . ?
C3 C4 1.423(8) . ?
C4 C9 1.395(8) . ?
C4 C5 1.418(8) . ?
C5 C6 1.370(8) . ?
C6 C7 1.428(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.424(12) . ?
C10 C11 1.351(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.430(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.397(9) . ?
C13 C18 1.409(7) . ?
C14 C15 1.403(10) . ?
C14 C19 1.544(10) . ?
C15 C16 1.385(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(9) . ?
C17 H17 0.9300 . ?
C18 C22 1.533(9) . ?
C19 C21 1.529(18) . ?
C19 C20 1.554(15) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.514(8) . ?
C22 C24 1.526(9) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.398(8) . ?
C25 C26 1.405(8) . ?
C26 C27 1.399(9) . ?
C26 C31 1.517(9) . ?
C27 C28 1.369(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(10) . ?
C29 H29 0.9300 . ?
C30 C34 1.535(9) . ?
C31 C33 1.503(13) . ?
C31 C32 1.517(13) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.486(13) . ?
C34 C35 1.508(12) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C39 1.342(12) . ?
C38 C40 1.494(11) . ?
C39 C41 1.508(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C44 1.526(11) . ?
C42 C43 1.537(12) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C47 1.503(12) . ?
C45 C46 1.506(12) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C1S C2S 1.48(2) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S C3S 1.360(11) . ?
C2S C7S 1.360(11) . ?
C3S C4S 1.360(11) . ?
C3S H3S 0.9300 . ?
C4S C5S 1.360(11) . ?
C4S H4S 0.9300 . ?
C5S C6S 1.360(11) . ?
C5S H5S 0.9300 . ?
C6S C7S 1.360(11) . ?
C6S H6S 0.9300 . ?
C7S H7S 0.9300 . ?

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 90.4(2) . . ?
N2 Ga1 C37 122.6(2) . . ?
N1 Ga1 C37 123.8(2) . . ?
N2 Ga1 I1 111.68(14) . . ?
N1 Ga1 I1 111.64(14) . . ?
C37 Ga1 I1 97.44(16) . . ?
C1 N1 C13 118.5(4) . . ?
C1 N1 Ga1 105.3(4) . . ?
C13 N1 Ga1 134.8(4) . . ?
C2 N2 C25 117.7(5) . . ?
C2 N2 Ga1 105.8(4) . . ?
C25 N2 Ga1 134.4(4) . . ?
C37 N3 C38 109.9(7) . . ?
C37 N3 C42 123.3(5) . . ?
C38 N3 C42 126.4(7) . . ?
C37 N4 C39 108.9(6) . . ?
C37 N4 C45 123.9(5) . . ?
C39 N4 C45 126.8(6) . . ?
C2 C1 N1 118.9(5) . . ?
C2 C1 C5 109.2(5) . . ?
N1 C1 C5 131.9(5) . . ?
C1 C2 N2 119.0(5) . . ?
C1 C2 C3 109.5(5) . . ?
N2 C2 C3 131.5(5) . . ?
C12 C3 C4 118.3(6) . . ?
C12 C3 C2 136.6(6) . . ?
C4 C3 C2 105.0(5) . . ?
C9 C4 C5 125.2(6) . . ?
C9 C4 C3 123.6(6) . . ?
C5 C4 C3 111.2(5) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 C1 137.4(6) . . ?
C4 C5 C1 105.1(5) . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 115.3(7) . . ?
C4 C9 C10 116.7(7) . . ?
C8 C9 C10 128.0(6) . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 123.6(8) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C3 C12 C11 118.0(7) . . ?
C3 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C18 119.7(6) . . ?
C14 C13 N1 120.2(5) . . ?
C18 C13 N1 120.1(5) . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 C19 120.9(6) . . ?
C15 C14 C19 119.5(6) . . ?
C16 C15 C14 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.8(6) . . ?
C17 C18 C22 118.9(5) . . ?
C13 C18 C22 122.3(5) . . ?
C21 C19 C14 109.8(8) . . ?
C21 C19 C20 111.4(8) . . ?
C14 C19 C20 110.7(9) . . ?
C21 C19 H19 108.3 . . ?
C14 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 C24 110.2(5) . . ?
C23 C22 C18 110.7(6) . . ?
C24 C22 C18 112.2(6) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C18 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.2(6) . . ?
C30 C25 N2 120.1(5) . . ?
C26 C25 N2 119.7(5) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 C31 119.6(6) . . ?
C25 C26 C31 121.8(6) . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.9(7) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.8(6) . . ?
C29 C30 C34 119.1(6) . . ?
C25 C30 C34 122.1(6) . . ?
C33 C31 C26 110.5(8) . . ?
C33 C31 C32 110.2(6) . . ?
C26 C31 C32 114.0(7) . . ?
C33 C31 H31 107.3 . . ?
C26 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 109.9(7) . . ?
C36 C34 C30 112.1(9) . . ?
C35 C34 C30 113.2(6) . . ?
C36 C34 H34 107.1 . . ?
C35 C34 H34 107.1 . . ?
C30 C34 H34 107.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 N4 106.9(5) . . ?
N3 C37 Ga1 125.1(5) . . ?
N4 C37 Ga1 127.6(5) . . ?
C39 C38 N3 106.9(7) . . ?
C39 C38 C40 127.3(8) . . ?
N3 C38 C40 125.7(9) . . ?
C38 C39 N4 107.4(6) . . ?
C38 C39 C41 128.1(7) . . ?
N4 C39 C41 124.4(8) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 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 113.3(8) . . ?
N3 C42 C43 110.5(6) . . ?
C44 C42 C43 112.9(8) . . ?
N3 C42 H42 106.6 . . ?
C44 C42 H42 106.6 . . ?
C43 C42 H42 106.6 . . ?
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 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C47 113.5(8) . . ?
N4 C45 C46 110.2(7) . . ?
C47 C45 C46 113.0(7) . . ?
N4 C45 H45 106.5 . . ?
C47 C45 H45 106.5 . . ?
C46 C45 H45 106.5 . . ?
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 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 119.1(13) . . ?
C7S C2S C1S 120.9(13) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_DW253
_database_code_depnum_ccdc_archive 'CCDC 2025226'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 Ga(PCO)[(NDipp)2C12H5]*tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H45 Ga N3 O P, C7 H8'
_chemical_formula_sum            'C49 H53 Ga N3 O P'
_chemical_formula_weight         800.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.4092(2)
_cell_length_b                   19.3221(3)
_cell_length_c                   17.8085(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.204(2)
_cell_angle_gamma                90
_cell_volume                     4269.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21849
_cell_measurement_theta_min      3.5080
_cell_measurement_theta_max      76.3350

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.530
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            47742
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.234
_diffrn_reflns_theta_max         76.614
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8915
_reflns_number_gt                8196
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .

_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+0.9783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8915
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 1.00913(2) 0.66056(2) 0.50598(2) 0.02424(7) Uani 1 1 d . . . . .
P1 P 1.08575(4) 0.56055(2) 0.45671(3) 0.04675(12) Uani 1 1 d . . . . .
C1 C 1.11975(17) 0.60911(12) 0.38534(12) 0.0543(5) Uani 1 1 d . . . . .
O1 O 1.1423(2) 0.64187(12) 0.33275(11) 0.0925(7) Uani 1 1 d . . . . .
N1 N 1.08086(9) 0.74569(6) 0.52228(6) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.94392(10) 0.66385(6) 0.60263(6) 0.0237(2) Uani 1 1 d . . . . .
C2 C 1.04927(11) 0.76705(7) 0.59381(7) 0.0238(3) Uani 1 1 d . . . . .
C3 C 0.97925(11) 0.72613(7) 0.63427(7) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.95200(11) 0.76164(7) 0.70444(8) 0.0260(3) Uani 1 1 d . . . . .
C5 C 1.00993(12) 0.82528(7) 0.70253(8) 0.0271(3) Uani 1 1 d . . . . .
C6 C 1.07184(11) 0.83073(7) 0.63567(8) 0.0264(3) Uani 1 1 d . . . . .
C7 C 1.13324(13) 0.88951(8) 0.62564(9) 0.0322(3) Uani 1 1 d . . . . .
H7 H 1.176920 0.894839 0.582319 0.039 Uiso 1 1 calc R U . . .
C8 C 1.12963(14) 0.94203(8) 0.68172(10) 0.0383(4) Uani 1 1 d . . . . .
H8 H 1.171978 0.982495 0.674933 0.046 Uiso 1 1 calc R U . . .
C9 C 1.06765(15) 0.93671(8) 0.74510(9) 0.0393(4) Uani 1 1 d . . . . .
H9 H 1.066645 0.973391 0.780614 0.047 Uiso 1 1 calc R U . . .
C10 C 1.00475(14) 0.87607(8) 0.75759(8) 0.0329(3) Uani 1 1 d . . . . .
C11 C 0.93742(16) 0.86150(9) 0.82030(9) 0.0416(4) Uani 1 1 d . . . . .
H11 H 0.930930 0.894226 0.859829 0.050 Uiso 1 1 calc R U . . .
C12 C 0.88206(16) 0.80024(9) 0.82350(9) 0.0410(4) Uani 1 1 d . . . . .
H12 H 0.837929 0.791429 0.865918 0.049 Uiso 1 1 calc R U . . .
C13 C 0.88782(13) 0.74899(8) 0.76576(9) 0.0331(3) Uani 1 1 d . . . . .
H13 H 0.848180 0.707090 0.769643 0.040 Uiso 1 1 calc R U . . .
C14 C 1.17958(12) 0.77324(8) 0.49403(8) 0.0284(3) Uani 1 1 d . . . . .
C15 C 1.27813(12) 0.75215(9) 0.52566(8) 0.0339(3) Uani 1 1 d . . . . .
C16 C 1.37204(14) 0.78619(11) 0.50305(10) 0.0435(4) Uani 1 1 d . . . . .
H16 H 1.439296 0.773363 0.524564 0.052 Uiso 1 1 calc R U . . .
C17 C 1.36835(15) 0.83838(11) 0.44968(11) 0.0462(4) Uani 1 1 d . . . . .
H17 H 1.432532 0.862039 0.436185 0.055 Uiso 1 1 calc R U . . .
C18 C 1.27218(15) 0.85605(10) 0.41620(10) 0.0409(4) Uani 1 1 d . . . . .
H18 H 1.271034 0.890717 0.378370 0.049 Uiso 1 1 calc R U . . .
C19 C 1.17625(13) 0.82376(9) 0.43703(9) 0.0344(3) Uani 1 1 d . . . . .
C20 C 1.28498(13) 0.69330(10) 0.58185(10) 0.0397(4) Uani 1 1 d . . . . .
H20 H 1.210878 0.673563 0.587024 0.048 Uiso 1 1 calc R U . . .
C21 C 1.32058(19) 0.71764(14) 0.65961(11) 0.0583(5) Uani 1 1 d . . . . .
H21A H 1.394596 0.735157 0.657095 0.087 Uiso 1 1 calc R U . . .
H21B H 1.317452 0.678764 0.694878 0.087 Uiso 1 1 calc R U . . .
H21C H 1.272567 0.754619 0.676777 0.087 Uiso 1 1 calc R U . . .
C22 C 1.35809(16) 0.63524(13) 0.55258(14) 0.0584(5) Uani 1 1 d . . . . .
H22A H 1.431665 0.652852 0.546869 0.088 Uiso 1 1 calc R U . . .
H22B H 1.331172 0.619100 0.503829 0.088 Uiso 1 1 calc R U . . .
H22C H 1.358106 0.596694 0.588349 0.088 Uiso 1 1 calc R U . . .
C23 C 1.07138(16) 0.84381(10) 0.39937(11) 0.0464(4) Uani 1 1 d . . . . .
H23 H 1.011552 0.819607 0.426150 0.056 Uiso 1 1 calc R U . . .
C24 C 1.0506(3) 0.92100(17) 0.4040(2) 0.0956(10) Uani 1 1 d . . . . .
H24A H 1.051847 0.935608 0.456676 0.143 Uiso 1 1 calc R U . . .
H24B H 0.979982 0.931469 0.382015 0.143 Uiso 1 1 calc R U . . .
H24C H 1.106693 0.945825 0.376239 0.143 Uiso 1 1 calc R U . . .
C25 C 1.0687(3) 0.8216(2) 0.3194(2) 0.1103(14) Uani 1 1 d . . . . .
H25A H 1.128539 0.843249 0.292331 0.165 Uiso 1 1 calc R U . . .
H25B H 1.000268 0.835746 0.296519 0.165 Uiso 1 1 calc R U . . .
H25C H 1.075705 0.771130 0.316638 0.165 Uiso 1 1 calc R U . . .
C26 C 0.89874(11) 0.61160(7) 0.64968(8) 0.0259(3) Uani 1 1 d . . . . .
C27 C 0.95997(13) 0.58163(7) 0.70810(8) 0.0293(3) Uani 1 1 d . . . . .
C28 C 0.91000(15) 0.53388(9) 0.75548(10) 0.0397(4) Uani 1 1 d . . . . .
H28 H 0.949909 0.514407 0.795899 0.048 Uiso 1 1 calc R U . . .
C29 C 0.80407(16) 0.51430(9) 0.74498(11) 0.0441(4) Uani 1 1 d . . . . .
H29 H 0.771226 0.482312 0.778323 0.053 Uiso 1 1 calc R U . . .
C30 C 0.74650(14) 0.54147(9) 0.68588(11) 0.0410(4) Uani 1 1 d . . . . .
H30 H 0.674276 0.526829 0.677939 0.049 Uiso 1 1 calc R U . . .
C31 C 0.79149(12) 0.58999(8) 0.63731(9) 0.0314(3) Uani 1 1 d . . . . .
C32 C 1.07940(13) 0.59644(8) 0.71790(9) 0.0330(3) Uani 1 1 d . . . . .
H32 H 1.096462 0.640307 0.690609 0.040 Uiso 1 1 calc R U . . .
C33 C 1.11172(18) 0.60566(12) 0.80027(11) 0.0532(5) Uani 1 1 d . . . . .
H33A H 1.066754 0.641577 0.823144 0.080 Uiso 1 1 calc R U . . .
H33B H 1.187619 0.619427 0.803320 0.080 Uiso 1 1 calc R U . . .
H33C H 1.101486 0.561894 0.827118 0.080 Uiso 1 1 calc R U . . .
C34 C 1.14560(15) 0.53825(10) 0.68309(11) 0.0465(4) Uani 1 1 d . . . . .
H34A H 1.129720 0.494657 0.708918 0.070 Uiso 1 1 calc R U . . .
H34B H 1.222497 0.548860 0.688232 0.070 Uiso 1 1 calc R U . . .
H34C H 1.127107 0.533834 0.629758 0.070 Uiso 1 1 calc R U . . .
C35 C 0.72440(13) 0.62031(10) 0.57452(10) 0.0399(4) Uani 1 1 d . . . . .
H35 H 0.775688 0.636695 0.535152 0.048 Uiso 1 1 calc R U . . .
C36 C 0.66409(19) 0.68329(11) 0.60228(14) 0.0587(6) Uani 1 1 d . . . . .
H36A H 0.613287 0.669426 0.641512 0.088 Uiso 1 1 calc R U . . .
H36B H 0.624455 0.704369 0.560438 0.088 Uiso 1 1 calc R U . . .
H36C H 0.715446 0.716884 0.622882 0.088 Uiso 1 1 calc R U . . .
C37 C 0.64819(18) 0.56898(13) 0.53669(15) 0.0628(6) Uani 1 1 d . . . . .
H37A H 0.593412 0.554002 0.572712 0.094 Uiso 1 1 calc R U . . .
H37B H 0.689189 0.528711 0.519392 0.094 Uiso 1 1 calc R U . . .
H37C H 0.613010 0.591262 0.493675 0.094 Uiso 1 1 calc R U . . .
N3 N 0.88655(10) 0.68933(7) 0.43452(7) 0.0286(2) Uani 1 1 d . . . . .
C38 C 0.85420(15) 0.65242(9) 0.37478(10) 0.0383(4) Uani 1 1 d . . . . .
H38 H 0.894306 0.612669 0.360578 0.046 Uiso 1 1 calc R U . . .
C39 C 0.76434(18) 0.67052(11) 0.33332(12) 0.0526(5) Uani 1 1 d . . . . .
H39 H 0.743556 0.644094 0.290678 0.063 Uiso 1 1 calc R U . . .
C40 C 0.70524(17) 0.72754(11) 0.35475(12) 0.0537(5) Uani 1 1 d . . . . .
H40 H 0.641910 0.740130 0.327920 0.064 Uiso 1 1 calc R U . . .
C41 C 0.73920(15) 0.76630(9) 0.41588(10) 0.0429(4) Uani 1 1 d . . . . .
H41 H 0.700418 0.806277 0.431084 0.051 Uiso 1 1 calc R U . . .
C42 C 0.83036(13) 0.74567(8) 0.45412(9) 0.0328(3) Uani 1 1 d . . . . .
H42 H 0.854212 0.772301 0.495823 0.039 Uiso 1 1 calc R U . . .
C1S C 0.0464(4) 0.63937(17) 0.1578(2) 0.1104(13) Uani 1 1 d . . . . .
H1S1 H -0.025273 0.623845 0.141805 0.166 Uiso 1 1 calc R U . . .
H1S2 H 0.049170 0.690052 0.156969 0.166 Uiso 1 1 calc R U . . .
H1S3 H 0.060806 0.622871 0.208926 0.166 Uiso 1 1 calc R U . . .
C2S C 0.1277(3) 0.61152(12) 0.10677(17) 0.0768(8) Uani 1 1 d . . . . .
C3S C 0.2394(3) 0.62466(12) 0.11601(19) 0.0828(10) Uani 1 1 d . . . . .
H3S H 0.263063 0.653896 0.155660 0.099 Uiso 1 1 calc R U . . .
C4S C 0.3128(3) 0.59619(15) 0.0692(2) 0.0860(10) Uani 1 1 d . . . . .
H4S H 0.387321 0.604672 0.077389 0.103 Uiso 1 1 calc R U . . .
C5S C 0.2815(3) 0.55547(16) 0.01036(19) 0.0866(9) Uani 1 1 d . . . . .
H5S H 0.333623 0.536846 -0.022928 0.104 Uiso 1 1 calc R U . . .
C6S C 0.1749(3) 0.54181(15) -0.00017(17) 0.0793(8) Uani 1 1 d . . . . .
H6S H 0.153288 0.512810 -0.040582 0.095 Uiso 1 1 calc R U . . .
C7S C 0.0977(2) 0.56927(13) 0.04671(17) 0.0732(8) Uani 1 1 d . . . . .
H7S H 0.023719 0.559360 0.038054 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.8922(12) . ?
Ga1 N2 1.9056(12) . ?
Ga1 N3 2.0564(12) . ?
Ga1 P1 2.3268(4) . ?
P1 C1 1.636(3) . ?
C1 O1 1.165(3) . ?
N1 C2 1.3966(17) . ?
N1 C14 1.4287(18) . ?
N2 C3 1.3987(17) . ?
N2 C26 1.4279(18) . ?
C2 C3 1.3797(19) . ?
C2 C6 1.4650(19) . ?
C3 C4 1.4662(19) . ?
C4 C13 1.376(2) . ?
C4 C5 1.425(2) . ?
C5 C10 1.389(2) . ?
C5 C6 1.423(2) . ?
C6 C7 1.380(2) . ?
C7 C8 1.425(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(2) . ?
C11 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.429(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.405(2) . ?
C14 C19 1.409(2) . ?
C15 C16 1.399(2) . ?
C15 C20 1.517(2) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 C23 1.512(3) . ?
C20 C21 1.526(3) . ?
C20 C22 1.535(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.488(4) . ?
C23 C24 1.516(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.410(2) . ?
C26 C31 1.411(2) . ?
C27 C28 1.397(2) . ?
C27 C32 1.519(2) . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(2) . ?
C30 H30 0.9500 . ?
C31 C35 1.510(2) . ?
C32 C34 1.526(2) . ?
C32 C33 1.530(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.513(3) . ?
C35 C37 1.526(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N3 C42 1.340(2) . ?
N3 C38 1.341(2) . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C1S C2S 1.463(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C7S 1.395(4) . ?
C2S C3S 1.418(4) . ?
C3S C4S 1.354(5) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.365(5) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.361(4) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.379(5) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 91.92(5) . . ?
N1 Ga1 N3 101.91(5) . . ?
N2 Ga1 N3 103.55(5) . . ?
N1 Ga1 P1 125.96(4) . . ?
N2 Ga1 P1 122.94(4) . . ?
N3 Ga1 P1 107.07(4) . . ?
C1 P1 Ga1 85.61(7) . . ?
O1 C1 P1 177.5(2) . . ?
C2 N1 C14 117.05(11) . . ?
C2 N1 Ga1 105.27(9) . . ?
C14 N1 Ga1 132.32(9) . . ?
C3 N2 C26 119.68(11) . . ?
C3 N2 Ga1 105.01(9) . . ?
C26 N2 Ga1 132.48(9) . . ?
C3 C2 N1 119.10(12) . . ?
C3 C2 C6 109.58(12) . . ?
N1 C2 C6 131.19(13) . . ?
C2 C3 N2 118.67(12) . . ?
C2 C3 C4 108.94(12) . . ?
N2 C3 C4 132.30(13) . . ?
C13 C4 C5 117.76(13) . . ?
C13 C4 C3 136.83(14) . . ?
C5 C4 C3 105.40(12) . . ?
C10 C5 C6 124.38(14) . . ?
C10 C5 C4 124.64(14) . . ?
C6 C5 C4 110.96(13) . . ?
C7 C6 C5 117.99(13) . . ?
C7 C6 C2 136.89(14) . . ?
C5 C6 C2 105.12(12) . . ?
C6 C7 C8 118.48(15) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 122.85(15) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C10 119.92(15) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C11 116.24(15) . . ?
C5 C10 C9 116.35(15) . . ?
C11 C10 C9 127.41(15) . . ?
C12 C11 C10 119.92(15) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 122.83(15) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C4 C13 C12 118.59(15) . . ?
C4 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C19 120.87(14) . . ?
C15 C14 N1 119.80(13) . . ?
C19 C14 N1 119.27(14) . . ?
C16 C15 C14 118.24(16) . . ?
C16 C15 C20 119.85(15) . . ?
C14 C15 C20 121.90(14) . . ?
C17 C16 C15 120.93(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.29(16) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.89(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 118.60(16) . . ?
C18 C19 C23 120.07(16) . . ?
C14 C19 C23 121.33(14) . . ?
C15 C20 C21 112.51(17) . . ?
C15 C20 C22 110.83(15) . . ?
C21 C20 C22 111.33(17) . . ?
C15 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C19 111.51(19) . . ?
C25 C23 C24 109.4(3) . . ?
C19 C23 C24 112.0(2) . . ?
C25 C23 H23 107.9 . . ?
C19 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 119.93(13) . . ?
C27 C26 N2 120.76(13) . . ?
C31 C26 N2 119.31(13) . . ?
C28 C27 C26 118.52(15) . . ?
C28 C27 C32 119.35(14) . . ?
C26 C27 C32 122.02(13) . . ?
C29 C28 C27 121.60(16) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C28 119.43(15) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 121.61(17) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 118.80(15) . . ?
C30 C31 C35 119.97(15) . . ?
C26 C31 C35 121.19(14) . . ?
C27 C32 C34 109.94(13) . . ?
C27 C32 C33 112.61(15) . . ?
C34 C32 C33 109.62(15) . . ?
C27 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 110.02(16) . . ?
C31 C35 C37 114.46(16) . . ?
C36 C35 C37 111.14(16) . . ?
C31 C35 H35 106.9 . . ?
C36 C35 H35 106.9 . . ?
C37 C35 H35 106.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 N3 C38 118.95(14) . . ?
C42 N3 Ga1 116.30(10) . . ?
C38 N3 Ga1 124.47(11) . . ?
N3 C38 C39 121.91(17) . . ?
N3 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 118.95(17) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 119.28(17) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 118.61(17) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
N3 C42 C41 122.26(15) . . ?
N3 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C7S C2S C3S 116.8(3) . . ?
C7S C2S C1S 120.6(3) . . ?
C3S C2S C1S 122.5(3) . . ?
C4S C3S C2S 121.0(3) . . ?
C4S C3S H3S 119.5 . . ?
C2S C3S H3S 119.5 . . ?
C3S C4S C5S 121.1(3) . . ?
C3S C4S H4S 119.5 . . ?
C5S C4S H4S 119.5 . . ?
C6S C5S C4S 119.4(4) . . ?
C6S C5S H5S 120.3 . . ?
C4S C5S H5S 120.3 . . ?
C5S C6S C7S 121.2(3) . . ?
C5S C6S H6S 119.4 . . ?
C7S C6S H6S 119.4 . . ?
C6S C7S C2S 120.4(3) . . ?
C6S C7S H7S 119.8 . . ?
C2S C7S H7S 119.8 . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_DW316
_database_code_depnum_ccdc_archive 'CCDC 2025228'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 Ga(PCO)(IMes)[(NDipp)2C12H5]*2tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H64 Ga N4 O P, 2(C7 H8)'
_chemical_formula_sum            'C72 H80 Ga N4 O P'
_chemical_formula_weight         1118.09

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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.6214(10)
_cell_length_b                   18.3845(12)
_cell_length_c                   24.7906(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6208.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3279
_cell_measurement_theta_min      1.9860
_cell_measurement_theta_max      24.1380

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            25542
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.643
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10916
_reflns_number_gt                7412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10916
_refine_ls_number_parameters     728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.39462(6) 0.92388(4) 0.86350(3) 0.02386(19) Uani 1 1 d . . . . .
P1 P 0.3123(2) 0.82248(14) 0.90549(9) 0.0594(8) Uani 1 1 d . . . . .
C1 C 0.3712(8) 0.7688(6) 0.8716(5) 0.089(4) Uani 1 1 d . . . . .
O1 O 0.4149(8) 0.7242(5) 0.8436(4) 0.159(5) Uani 1 1 d . . . . .
N1 N 0.3396(4) 1.0104(3) 0.89444(18) 0.0207(13) Uani 1 1 d . . . . .
N2 N 0.3405(4) 0.9505(3) 0.79441(18) 0.0240(14) Uani 1 1 d . . . . .
C2 C 0.2732(5) 1.0359(3) 0.8565(2) 0.0202(15) Uani 1 1 d . . . . .
C4 C 0.1964(5) 1.0416(4) 0.7732(2) 0.0222(16) Uani 1 1 d . . . . .
C5 C 0.1498(5) 1.0920(4) 0.8090(2) 0.0220(16) Uani 1 1 d . . . . .
C6 C 0.1954(5) 1.0895(3) 0.8609(2) 0.0237(15) Uani 1 1 d . . . . .
C7 C 0.1566(5) 1.1345(4) 0.9004(3) 0.0285(18) Uani 1 1 d . . . . .
H7 H 0.184875 1.135766 0.935385 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0744(6) 1.1784(4) 0.8879(3) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.047038 1.207617 0.915684 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0322(6) 1.1808(4) 0.8376(3) 0.0299(18) Uani 1 1 d . . . . .
H9 H -0.022816 1.211205 0.830811 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0728(5) 1.1366(4) 0.7954(2) 0.0237(17) Uani 1 1 d . . . . .
C11 C 0.0404(5) 1.1338(4) 0.7403(2) 0.0299(18) Uani 1 1 d . . . . .
H11 H -0.012460 1.163353 0.728297 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0882(5) 1.0871(4) 0.7051(2) 0.0328(19) Uani 1 1 d . . . . .
H12 H 0.068096 1.086953 0.668356 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1636(5) 1.0405(4) 0.7202(2) 0.0269(18) Uani 1 1 d . . . . .
H13 H 0.192301 1.008294 0.694686 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3689(5) 1.0577(4) 0.9368(2) 0.0257(18) Uani 1 1 d . . . . .
C15 C 0.3509(5) 1.0368(4) 0.9911(2) 0.0268(17) Uani 1 1 d . . . . .
C16 C 0.3770(6) 1.0852(4) 1.0325(2) 0.0356(19) Uani 1 1 d . . . . .
H16 H 0.366812 1.071364 1.068977 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4168(6) 1.1518(4) 1.0213(3) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.432600 1.184134 1.049971 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4341(6) 1.1723(4) 0.9686(3) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.461882 1.218663 0.961338 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4118(5) 1.1263(4) 0.9258(2) 0.0266(18) Uani 1 1 d . . . . .
C20 C 0.3017(6) 0.9649(4) 1.0036(2) 0.0329(19) Uani 1 1 d . . . . .
H20 H 0.327967 0.928502 0.977258 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3236(6) 0.9353(5) 1.0607(3) 0.050(2) Uani 1 1 d . . . . .
H21A H 0.295184 0.968053 1.087690 0.075 Uiso 1 1 calc R U . . .
H21B H 0.394778 0.932321 1.066000 0.075 Uiso 1 1 calc R U . . .
H21C H 0.294700 0.886762 1.064605 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1931(7) 0.9689(5) 0.9949(3) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.164114 1.002054 1.021440 0.075 Uiso 1 1 calc R U . . .
H22B H 0.164478 0.920309 0.999253 0.075 Uiso 1 1 calc R U . . .
H22C H 0.179663 0.986828 0.958458 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4403(5) 1.1493(4) 0.8682(3) 0.0301(17) Uani 1 1 d . . . . .
H23 H 0.397208 1.121504 0.842897 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5446(6) 1.1276(5) 0.8562(3) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.561609 1.142467 0.819424 0.077 Uiso 1 1 calc R U . . .
H24B H 0.551289 1.074718 0.859559 0.077 Uiso 1 1 calc R U . . .
H24C H 0.588865 1.151517 0.881858 0.077 Uiso 1 1 calc R U . . .
C25 C 0.4226(8) 1.2296(4) 0.8576(3) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.469448 1.258563 0.878590 0.096 Uiso 1 1 calc R U . . .
H25B H 0.355547 1.242346 0.868301 0.096 Uiso 1 1 calc R U . . .
H25C H 0.431549 1.239685 0.819113 0.096 Uiso 1 1 calc R U . . .
C26 C 0.3539(5) 0.9316(4) 0.7384(2) 0.0255(17) Uani 1 1 d . . . . .
C27 C 0.3075(6) 0.8682(4) 0.7178(2) 0.0285(18) Uani 1 1 d . . . . .
C28 C 0.3157(6) 0.8535(4) 0.6628(3) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.283760 0.811936 0.648288 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3695(6) 0.8983(4) 0.6291(3) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.374217 0.887344 0.591726 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4156(6) 0.9577(4) 0.6492(3) 0.045(2) Uani 1 1 d . . . . .
H30 H 0.452164 0.987886 0.625466 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4109(6) 0.9762(4) 0.7041(2) 0.0291(18) Uani 1 1 d . . . . .
C32 C 0.2445(6) 0.8198(4) 0.7520(3) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.260006 0.830738 0.790540 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2640(7) 0.7390(4) 0.7428(3) 0.059(3) Uani 1 1 d . . . . .
H33A H 0.249817 0.726568 0.705173 0.089 Uiso 1 1 calc R U . . .
H33B H 0.221710 0.710207 0.766667 0.089 Uiso 1 1 calc R U . . .
H33C H 0.332952 0.728224 0.750770 0.089 Uiso 1 1 calc R U . . .
C34 C 0.1355(7) 0.8349(5) 0.7435(4) 0.068(3) Uani 1 1 d . . . . .
H34A H 0.120275 0.884341 0.755807 0.101 Uiso 1 1 calc R U . . .
H34B H 0.096722 0.799829 0.764277 0.101 Uiso 1 1 calc R U . . .
H34C H 0.119579 0.830386 0.705151 0.101 Uiso 1 1 calc R U . . .
C35 C 0.4662(6) 1.0418(4) 0.7242(3) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.470266 1.038258 0.764407 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5719(6) 1.0467(4) 0.7021(3) 0.045(2) Uani 1 1 d . . . . .
H36A H 0.606492 1.001006 0.709426 0.068 Uiso 1 1 calc R U . . .
H36B H 0.606418 1.086912 0.719849 0.068 Uiso 1 1 calc R U . . .
H36C H 0.569885 1.055300 0.663150 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4132(7) 1.1127(4) 0.7103(3) 0.049(2) Uani 1 1 d . . . . .
H37A H 0.404388 1.116020 0.671191 0.073 Uiso 1 1 calc R U . . .
H37B H 0.452345 1.154086 0.722921 0.073 Uiso 1 1 calc R U . . .
H37C H 0.348862 1.113454 0.728049 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6990(5) 0.8872(4) 0.8710(3) 0.0296(17) Uani 1 1 d . . . . .
H38 H 0.759914 0.876539 0.887857 0.036 Uiso 1 1 calc R U . . .
N3 N 0.6863(4) 0.9002(3) 0.8185(2) 0.0281(15) Uani 1 1 d . . . . .
N4 N 0.6127(4) 0.8916(3) 0.89595(18) 0.0246(13) Uani 1 1 d . . . . .
C39 C 0.5872(5) 0.9124(4) 0.8106(2) 0.0294(18) Uani 1 1 d . . . . .
H39 H 0.557494 0.921996 0.776704 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5381(5) 0.9086(4) 0.8587(2) 0.0275(17) Uani 1 1 d . . . . .
C41 C 0.7606(5) 0.9020(4) 0.7769(2) 0.0266(18) Uani 1 1 d . . . . .
C42 C 0.7777(6) 0.8389(4) 0.7480(3) 0.0320(19) Uani 1 1 d . . . . .
C43 C 0.8435(6) 0.8427(4) 0.7056(3) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.856653 0.800246 0.684919 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8907(6) 0.9076(4) 0.6926(2) 0.0347(18) Uani 1 1 d . . . . .
C45 C 0.8730(6) 0.9691(4) 0.7236(3) 0.039(2) Uani 1 1 d . . . . .
H45 H 0.906204 1.013004 0.715055 0.047 Uiso 1 1 calc R U . . .
C46 C 0.8079(6) 0.9681(4) 0.7669(3) 0.0325(19) Uani 1 1 d . . . . .
C47 C 0.7293(6) 0.7672(4) 0.7631(3) 0.045(2) Uani 1 1 d . . . . .
H47A H 0.741995 0.756624 0.801198 0.067 Uiso 1 1 calc R U . . .
H47B H 0.756350 0.728119 0.740716 0.067 Uiso 1 1 calc R U . . .
H47C H 0.658353 0.770754 0.757093 0.067 Uiso 1 1 calc R U . . .
C48 C 0.9607(6) 0.9108(5) 0.6446(3) 0.050(2) Uani 1 1 d . . . . .
H48A H 0.926130 0.930600 0.613199 0.076 Uiso 1 1 calc R U . . .
H48B H 0.984390 0.861730 0.636307 0.076 Uiso 1 1 calc R U . . .
H48C H 1.016592 0.942176 0.653485 0.076 Uiso 1 1 calc R U . . .
C49 C 0.7907(7) 1.0340(4) 0.8002(3) 0.055(3) Uani 1 1 d . . . . .
H49A H 0.839691 1.071106 0.791088 0.083 Uiso 1 1 calc R U . . .
H49B H 0.796299 1.021464 0.838454 0.083 Uiso 1 1 calc R U . . .
H49C H 0.724813 1.053025 0.792884 0.083 Uiso 1 1 calc R U . . .
C50 C 0.6069(6) 0.8788(4) 0.9538(2) 0.0255(16) Uani 1 1 d . . . . .
C51 C 0.6012(6) 0.8071(4) 0.9712(2) 0.0296(17) Uani 1 1 d . . . . .
C52 C 0.6074(6) 0.7961(4) 1.0275(3) 0.0378(19) Uani 1 1 d . . . . .
H52 H 0.603733 0.747867 1.041147 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6188(6) 0.8529(5) 1.0634(2) 0.039(2) Uani 1 1 d . . . . .
C54 C 0.6247(5) 0.9231(5) 1.0437(2) 0.040(2) Uani 1 1 d . . . . .
H54 H 0.633280 0.962242 1.068303 0.048 Uiso 1 1 calc R U . . .
C55 C 0.6185(6) 0.9380(4) 0.9885(2) 0.0334(18) Uani 1 1 d . . . . .
C56 C 0.5940(7) 0.7436(4) 0.9344(3) 0.042(2) Uani 1 1 d . . . . .
H56A H 0.553486 0.756568 0.903122 0.063 Uiso 1 1 calc R U . . .
H56B H 0.563905 0.702671 0.953490 0.063 Uiso 1 1 calc R U . . .
H56C H 0.659818 0.729844 0.922123 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6317(7) 0.8383(5) 1.1233(2) 0.061(3) Uani 1 1 d . . . . .
H57A H 0.578614 0.806668 1.136024 0.091 Uiso 1 1 calc R U . . .
H57B H 0.629737 0.884461 1.143095 0.091 Uiso 1 1 calc R U . . .
H57C H 0.695025 0.814454 1.129493 0.091 Uiso 1 1 calc R U . . .
C58 C 0.6277(6) 1.0150(4) 0.9687(3) 0.042(2) Uani 1 1 d . . . . .
H58A H 0.684498 1.018852 0.944593 0.063 Uiso 1 1 calc R U . . .
H58B H 0.636713 1.047689 0.999553 0.063 Uiso 1 1 calc R U . . .
H58C H 0.568050 1.028666 0.949106 0.063 Uiso 1 1 calc R U . . .
C1S C 1.0194(7) 0.9433(5) 0.8627(4) 0.072(3) Uani 1 1 d . . . . .
H1S1 H 1.089986 0.934886 0.867088 0.108 Uiso 1 1 calc R U . . .
H1S2 H 1.002625 0.991645 0.876650 0.108 Uiso 1 1 calc R U . . .
H1S3 H 1.002187 0.940529 0.824398 0.108 Uiso 1 1 calc R U . . .
C2S C 0.9631(6) 0.8863(5) 0.8936(3) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.2744(5) 1.0073(4) 0.8051(2) 0.0189(16) Uani 1 1 d . . . . .
C3S C 0.9416(6) 0.8194(4) 0.8703(3) 0.042(2) Uani 1 1 d . . . . .
H3S H 0.960961 0.810047 0.834181 0.050 Uiso 1 1 calc R U . . .
C4S C 0.8923(6) 0.7661(4) 0.8990(3) 0.045(2) Uani 1 1 d . . . . .
H4S H 0.877708 0.720770 0.882515 0.054 Uiso 1 1 calc R U . . .
C5S C 0.8644(6) 0.7790(5) 0.9517(3) 0.050(2) Uani 1 1 d . . . . .
H5S H 0.831592 0.742265 0.971698 0.060 Uiso 1 1 calc R U . . .
C6S C 0.8844(7) 0.8449(5) 0.9749(3) 0.055(2) Uani 1 1 d . . . . .
H6S H 0.864485 0.853977 1.010971 0.066 Uiso 1 1 calc R U . . .
C7S C 0.9329(7) 0.8980(5) 0.9463(3) 0.053(3) Uani 1 1 d . . . . .
H7S H 0.946023 0.943495 0.963034 0.064 Uiso 1 1 calc R U . . .
C1T C 0.1966(9) 0.2599(7) 1.0240(4) 0.090(4) Uani 1 1 d . . . . .
H1T1 H 0.136263 0.258085 1.002556 0.135 Uiso 1 1 calc R U . . .
H1T2 H 0.180452 0.271914 1.061484 0.135 Uiso 1 1 calc R U . . .
H1T3 H 0.229311 0.212437 1.022741 0.135 Uiso 1 1 calc R U . . .
C2T C 0.2606(9) 0.3142(6) 1.0025(4) 0.069(3) Uani 1 1 d . . . . .
C3T C 0.2546(9) 0.3383(6) 0.9512(4) 0.063(3) Uani 1 1 d . . . . .
H3T H 0.205412 0.319085 0.927995 0.076 Uiso 1 1 calc R U . . .
C4T C 0.3194(11) 0.3910(8) 0.9315(6) 0.106(5) Uani 1 1 d . . . . .
H4T H 0.315104 0.406046 0.894933 0.127 Uiso 1 1 calc R U . . .
C5T C 0.3886(12) 0.4208(7) 0.9643(7) 0.115(4) Uani 1 1 d . . . . .
H5T H 0.432195 0.457272 0.951603 0.138 Uiso 1 1 calc R U . . .
C6T C 0.3932(11) 0.3955(7) 1.0179(6) 0.108(4) Uani 1 1 d . . . . .
H6T H 0.442582 0.414942 1.040870 0.129 Uiso 1 1 calc R U . . .
C7T C 0.3312(9) 0.3450(6) 1.0386(4) 0.076(3) Uani 1 1 d . . . . .
H7T H 0.334392 0.330746 1.075414 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.919(5) . ?
Ga1 N2 1.928(5) . ?
Ga1 C40 1.978(7) . ?
Ga1 P1 2.411(3) . ?
P1 C1 1.523(13) . ?
C1 O1 1.230(13) . ?
N1 C2 1.387(8) . ?
N1 C14 1.419(7) . ?
N2 C3 1.403(8) . ?
N2 C26 1.442(7) . ?
C2 C3 1.379(8) . ?
C2 C6 1.451(9) . ?
C4 C13 1.386(8) . ?
C4 C5 1.432(9) . ?
C4 C3 1.468(9) . ?
C5 C10 1.374(9) . ?
C5 C6 1.428(8) . ?
C6 C7 1.386(9) . ?
C7 C8 1.414(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.434(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.436(9) . ?
C11 C12 1.388(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.416(9) . ?
C14 C15 1.423(8) . ?
C15 C16 1.402(9) . ?
C15 C20 1.515(10) . ?
C16 C17 1.368(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(9) . ?
C18 H18 0.9500 . ?
C19 C23 1.539(9) . ?
C20 C22 1.496(11) . ?
C20 C21 1.546(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.506(10) . ?
C23 C25 1.519(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.413(9) . ?
C26 C27 1.421(9) . ?
C27 C28 1.392(8) . ?
C27 C32 1.499(10) . ?
C28 C29 1.385(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.356(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(8) . ?
C30 H30 0.9500 . ?
C31 C35 1.507(10) . ?
C32 C34 1.524(12) . ?
C32 C33 1.527(10) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.530(10) . ?
C35 C36 1.543(10) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N4 1.331(8) . ?
C38 N3 1.334(8) . ?
C38 H38 0.9500 . ?
N3 C39 1.381(9) . ?
N3 C41 1.446(8) . ?
N4 C40 1.407(8) . ?
N4 C50 1.456(7) . ?
C39 C40 1.369(8) . ?
C39 H39 0.9500 . ?
C41 C42 1.385(9) . ?
C41 C46 1.397(10) . ?
C42 C43 1.383(10) . ?
C42 C47 1.519(10) . ?
C43 C44 1.393(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(10) . ?
C44 C48 1.526(9) . ?
C45 C46 1.392(10) . ?
C45 H45 0.9500 . ?
C46 C49 1.485(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.390(9) . ?
C50 C55 1.395(9) . ?
C51 C52 1.412(8) . ?
C51 C56 1.485(9) . ?
C52 C53 1.381(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(10) . ?
C53 C57 1.520(8) . ?
C54 C55 1.398(8) . ?
C54 H54 0.9500 . ?
C55 C58 1.504(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C1S C2S 1.507(11) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C7S 1.388(10) . ?
C2S C3S 1.389(11) . ?
C3S C4S 1.384(10) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.379(10) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.368(11) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.376(11) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.428(14) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.350(12) . ?
C2T C7T 1.430(13) . ?
C3T C4T 1.398(16) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.361(17) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.409(15) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.357(16) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 89.7(2) . . ?
N1 Ga1 C40 121.8(2) . . ?
N2 Ga1 C40 111.2(2) . . ?
N1 Ga1 P1 106.67(17) . . ?
N2 Ga1 P1 113.71(18) . . ?
C40 Ga1 P1 112.0(2) . . ?
C1 P1 Ga1 91.0(5) . . ?
O1 C1 P1 177.2(11) . . ?
C2 N1 C14 118.5(5) . . ?
C2 N1 Ga1 105.3(4) . . ?
C14 N1 Ga1 133.9(4) . . ?
C3 N2 C26 116.2(5) . . ?
C3 N2 Ga1 105.4(4) . . ?
C26 N2 Ga1 138.2(4) . . ?
C3 C2 N1 119.3(6) . . ?
C3 C2 C6 109.7(6) . . ?
N1 C2 C6 130.9(5) . . ?
C13 C4 C5 117.1(6) . . ?
C13 C4 C3 137.5(6) . . ?
C5 C4 C3 105.3(5) . . ?
C10 C5 C6 124.9(6) . . ?
C10 C5 C4 124.9(6) . . ?
C6 C5 C4 110.2(6) . . ?
C7 C6 C5 116.8(6) . . ?
C7 C6 C2 137.4(6) . . ?
C5 C6 C2 105.8(5) . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 123.2(6) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 118.8(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C5 C10 C9 117.0(6) . . ?
C5 C10 C11 116.5(6) . . ?
C9 C10 C11 126.5(7) . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 123.9(6) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C4 C13 C12 119.0(6) . . ?
C4 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C19 C14 N1 121.3(5) . . ?
C19 C14 C15 119.5(6) . . ?
N1 C14 C15 119.1(6) . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 C20 121.2(6) . . ?
C14 C15 C20 120.3(6) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 121.3(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 119.1(6) . . ?
C18 C19 C23 119.0(7) . . ?
C14 C19 C23 121.8(5) . . ?
C22 C20 C15 111.4(6) . . ?
C22 C20 C21 109.8(6) . . ?
C15 C20 C21 114.1(6) . . ?
C22 C20 H20 107.0 . . ?
C15 C20 H20 107.0 . . ?
C21 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 111.9(7) . . ?
C24 C23 C19 110.4(6) . . ?
C25 C23 C19 112.8(6) . . ?
C24 C23 H23 107.1 . . ?
C25 C23 H23 107.1 . . ?
C19 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.2(5) . . ?
C31 C26 N2 120.6(6) . . ?
C27 C26 N2 119.2(6) . . ?
C28 C27 C26 118.4(6) . . ?
C28 C27 C32 118.9(7) . . ?
C26 C27 C32 122.5(5) . . ?
C29 C28 C27 121.2(7) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 122.0(7) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 117.9(7) . . ?
C30 C31 C35 119.4(6) . . ?
C26 C31 C35 122.7(6) . . ?
C27 C32 C34 111.8(7) . . ?
C27 C32 C33 113.2(7) . . ?
C34 C32 C33 109.1(7) . . ?
C27 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 111.9(6) . . ?
C31 C35 C36 113.3(6) . . ?
C37 C35 C36 108.1(6) . . ?
C31 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N3 109.1(6) . . ?
N4 C38 H38 125.4 . . ?
N3 C38 H38 125.4 . . ?
C38 N3 C39 107.1(5) . . ?
C38 N3 C41 127.5(6) . . ?
C39 N3 C41 125.4(5) . . ?
C38 N4 C40 110.3(5) . . ?
C38 N4 C50 119.7(6) . . ?
C40 N4 C50 130.0(6) . . ?
C40 C39 N3 110.2(6) . . ?
C40 C39 H39 124.9 . . ?
N3 C39 H39 124.9 . . ?
C39 C40 N4 103.3(6) . . ?
C39 C40 Ga1 121.8(5) . . ?
N4 C40 Ga1 134.9(5) . . ?
C42 C41 C46 124.0(6) . . ?
C42 C41 N3 117.9(6) . . ?
C46 C41 N3 118.1(6) . . ?
C43 C42 C41 117.4(7) . . ?
C43 C42 C47 120.8(7) . . ?
C41 C42 C47 121.7(6) . . ?
C42 C43 C44 121.2(7) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 119.3(6) . . ?
C45 C44 C48 120.6(7) . . ?
C43 C44 C48 120.1(7) . . ?
C44 C45 C46 121.8(7) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C41 116.3(7) . . ?
C45 C46 C49 121.2(7) . . ?
C41 C46 C49 122.6(6) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 123.7(6) . . ?
C51 C50 N4 117.5(5) . . ?
C55 C50 N4 118.4(6) . . ?
C50 C51 C52 116.1(6) . . ?
C50 C51 C56 123.9(6) . . ?
C52 C51 C56 120.0(6) . . ?
C53 C52 C51 122.3(7) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C52 C53 C54 119.1(6) . . ?
C52 C53 C57 120.6(7) . . ?
C54 C53 C57 120.2(7) . . ?
C53 C54 C55 121.6(7) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C50 C55 C54 117.3(7) . . ?
C50 C55 C58 122.8(6) . . ?
C54 C55 C58 119.9(6) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C7S C2S C3S 117.7(8) . . ?
C7S C2S C1S 121.4(8) . . ?
C3S C2S C1S 120.9(8) . . ?
C2 C3 N2 117.8(5) . . ?
C2 C3 C4 109.0(6) . . ?
N2 C3 C4 133.0(5) . . ?
C4S C3S C2S 121.0(7) . . ?
C4S C3S H3S 119.5 . . ?
C2S C3S H3S 119.5 . . ?
C5S C4S C3S 119.9(8) . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 119.7(8) . . ?
C6S C5S H5S 120.2 . . ?
C4S C5S H5S 120.2 . . ?
C5S C6S C7S 120.5(8) . . ?
C5S C6S H6S 119.7 . . ?
C7S C6S H6S 119.7 . . ?
C6S C7S C2S 121.1(8) . . ?
C6S C7S H7S 119.4 . . ?
C2S C7S H7S 119.4 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C1T 122.9(11) . . ?
C3T C2T C7T 120.1(12) . . ?
C1T C2T C7T 117.0(11) . . ?
C2T C3T C4T 121.1(12) . . ?
C2T C3T H3T 119.4 . . ?
C4T C3T H3T 119.4 . . ?
C5T C4T C3T 120.5(15) . . ?
C5T C4T H4T 119.7 . . ?
C3T C4T H4T 119.7 . . ?
C4T C5T C6T 117.5(15) . . ?
C4T C5T H5T 121.2 . . ?
C6T C5T H5T 121.2 . . ?
C7T C6T C5T 123.7(15) . . ?
C7T C6T H6T 118.2 . . ?
C5T C6T H6T 118.2 . . ?
C6T C7T C2T 117.0(12) . . ?
C6T C7T H7T 121.5 . . ?
C2T C7T H7T 121.5 . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_DW291
_database_code_depnum_ccdc_archive 'CCDC 2025227'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 Ga(PCO)(Me2IPr)[(NDipp)2C12H5]*0.5tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 Ga N4 O P, 0.5(C7 H8)'
_chemical_formula_sum            'C51.50 H64 Ga N4 O P'
_chemical_formula_weight         855.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   39.4865(13)
_cell_length_b                   36.1344(15)
_cell_length_c                   12.8743(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18369.3(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4169
_cell_measurement_theta_min      3.2810
_cell_measurement_theta_max      75.9500

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             7280
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.458
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            18275
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         76.604
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             8777
_reflns_number_gt                7087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_max     0.819
_reflns_Friedel_fraction_full    0.851

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+11.2096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.123(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8777
_refine_ls_number_parameters     544
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.66425(2) 0.63830(2) 0.50197(6) 0.02499(16) Uani 1 1 d . . . . .
P1 P 0.69328(4) 0.69103(5) 0.57812(15) 0.0391(4) Uani 1 1 d . . . . .
C1 C 0.72189(19) 0.6629(2) 0.6169(7) 0.053(2) Uani 1 1 d . . . . .
O1 O 0.74409(16) 0.6431(2) 0.6460(6) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.65652(10) 0.59700(13) 0.5924(4) 0.0246(10) Uani 1 1 d . . . . .
N2 N 0.69368(10) 0.60821(13) 0.4191(4) 0.0247(10) Uani 1 1 d . . . . .
C2 C 0.67829(12) 0.56905(15) 0.5602(5) 0.0249(11) Uani 1 1 d . . . . .
C3 C 0.69706(12) 0.57462(15) 0.4706(4) 0.0225(11) Uani 1 1 d . . . . .
C4 C 0.71807(12) 0.54179(16) 0.4514(5) 0.0265(12) Uani 1 1 d . . . . .
C5 C 0.71057(12) 0.51681(15) 0.5344(5) 0.0257(12) Uani 1 1 d . . . . .
C6 C 0.68615(12) 0.53243(16) 0.6023(5) 0.0269(12) Uani 1 1 d . . . . .
C7 C 0.67523(14) 0.51095(19) 0.6840(5) 0.0338(13) Uani 1 1 d . . . . .
H7 H 0.659146 0.520235 0.732262 0.041 Uiso 1 1 calc R U . . .
C8 C 0.68853(16) 0.47458(19) 0.6946(5) 0.0362(14) Uani 1 1 d . . . . .
H8 H 0.680575 0.459669 0.750254 0.043 Uiso 1 1 calc R U . . .
C9 C 0.71218(14) 0.45999(17) 0.6287(5) 0.0312(12) Uani 1 1 d . . . . .
H9 H 0.720521 0.435612 0.639146 0.037 Uiso 1 1 calc R U . . .
C10 C 0.72416(13) 0.48186(16) 0.5441(5) 0.0267(11) Uani 1 1 d . . . . .
C11 C 0.74781(13) 0.47074(17) 0.4670(5) 0.0321(14) Uani 1 1 d . . . . .
H11 H 0.758412 0.447187 0.471257 0.039 Uiso 1 1 calc R U . . .
C12 C 0.75532(13) 0.49441(17) 0.3856(5) 0.0289(12) Uani 1 1 d . . . . .
H12 H 0.770893 0.486571 0.333853 0.035 Uiso 1 1 calc R U . . .
C13 C 0.74044(13) 0.53008(16) 0.3773(5) 0.0275(12) Uani 1 1 d . . . . .
H13 H 0.745990 0.545716 0.320456 0.033 Uiso 1 1 calc R U . . .
C14 C 0.62952(13) 0.58620(16) 0.6616(5) 0.0286(12) Uani 1 1 d . . . . .
C15 C 0.62882(14) 0.60078(18) 0.7636(5) 0.0344(13) Uani 1 1 d . . . . .
C16 C 0.60285(18) 0.5898(2) 0.8298(7) 0.0514(19) Uani 1 1 d . . . . .
H16 H 0.601509 0.599886 0.897814 0.062 Uiso 1 1 calc R U . . .
C17 C 0.57904(19) 0.5643(3) 0.7975(7) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.561857 0.556679 0.844498 0.069 Uiso 1 1 calc R U . . .
C18 C 0.57964(17) 0.5500(2) 0.6998(7) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.562790 0.532684 0.679203 0.060 Uiso 1 1 calc R U . . .
C19 C 0.60495(14) 0.56046(18) 0.6291(6) 0.0371(15) Uani 1 1 d . . . . .
C20 C 0.65645(16) 0.6268(2) 0.8017(6) 0.0405(15) Uani 1 1 d . . . . .
H20 H 0.662185 0.643660 0.742588 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6466(2) 0.6513(3) 0.8932(6) 0.057(2) Uani 1 1 d . . . . .
H21A H 0.626142 0.665337 0.875753 0.085 Uiso 1 1 calc R U . . .
H21B H 0.665133 0.668533 0.908462 0.085 Uiso 1 1 calc R U . . .
H21C H 0.642233 0.635832 0.954228 0.085 Uiso 1 1 calc R U . . .
C22 C 0.68866(18) 0.6041(2) 0.8264(7) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.683639 0.586135 0.881255 0.083 Uiso 1 1 calc R U . . .
H22B H 0.706682 0.620795 0.849744 0.083 Uiso 1 1 calc R U . . .
H22C H 0.696078 0.590992 0.763739 0.083 Uiso 1 1 calc R U . . .
C23 C 0.60482(14) 0.54397(19) 0.5207(6) 0.0421(18) Uani 1 1 d . . . . .
H23 H 0.626939 0.550356 0.487372 0.051 Uiso 1 1 calc R U . . .
C24 C 0.57687(18) 0.5598(2) 0.4526(7) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.554920 0.556033 0.486571 0.079 Uiso 1 1 calc R U . . .
H24B H 0.576932 0.547114 0.385245 0.079 Uiso 1 1 calc R U . . .
H24C H 0.580734 0.586278 0.442105 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6020(2) 0.5016(2) 0.5226(9) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.621109 0.491260 0.561430 0.104 Uiso 1 1 calc R U . . .
H25B H 0.602354 0.492128 0.451262 0.104 Uiso 1 1 calc R U . . .
H25C H 0.580721 0.494445 0.556176 0.104 Uiso 1 1 calc R U . . .
C26 C 0.70422(13) 0.61091(16) 0.3131(5) 0.0268(11) Uani 1 1 d . . . . .
C27 C 0.73495(14) 0.62939(17) 0.2888(5) 0.0320(13) Uani 1 1 d . . . . .
C28 C 0.74424(17) 0.63229(19) 0.1841(6) 0.0400(15) Uani 1 1 d . . . . .
H28 H 0.764219 0.645520 0.166371 0.048 Uiso 1 1 calc R U . . .
C29 C 0.72505(18) 0.61636(19) 0.1053(5) 0.0418(16) Uani 1 1 d . . . . .
H29 H 0.731966 0.618305 0.034852 0.050 Uiso 1 1 calc R U . . .
C30 C 0.69599(18) 0.5978(2) 0.1311(6) 0.0426(16) Uani 1 1 d . . . . .
H30 H 0.682925 0.586675 0.077596 0.051 Uiso 1 1 calc R U . . .
C31 C 0.68501(14) 0.59475(17) 0.2340(5) 0.0314(13) Uani 1 1 d . . . . .
C32 C 0.75742(16) 0.6446(2) 0.3742(6) 0.0444(17) Uani 1 1 d . . . . .
H32 H 0.743712 0.645178 0.439537 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7700(2) 0.6834(2) 0.3545(9) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.785359 0.683317 0.294696 0.097 Uiso 1 1 calc R U . . .
H33B H 0.782103 0.692414 0.415939 0.097 Uiso 1 1 calc R U . . .
H33C H 0.750709 0.699663 0.340003 0.097 Uiso 1 1 calc R U . . .
C34 C 0.7875(2) 0.6189(2) 0.3931(10) 0.080(3) Uani 1 1 d . . . . .
H34A H 0.779288 0.593953 0.409014 0.120 Uiso 1 1 calc R U . . .
H34B H 0.800930 0.628187 0.451604 0.120 Uiso 1 1 calc R U . . .
H34C H 0.801718 0.618050 0.330624 0.120 Uiso 1 1 calc R U . . .
C35 C 0.65215(14) 0.57360(18) 0.2588(6) 0.0415(15) Uani 1 1 d . . . . .
H35 H 0.647256 0.576885 0.334411 0.050 Uiso 1 1 calc R U . . .
C36 C 0.62186(19) 0.5884(2) 0.1981(8) 0.062(2) Uani 1 1 d . . . . .
H36A H 0.626128 0.585797 0.123454 0.092 Uiso 1 1 calc R U . . .
H36B H 0.618462 0.614610 0.214880 0.092 Uiso 1 1 calc R U . . .
H36C H 0.601540 0.574373 0.216922 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6561(2) 0.5326(2) 0.2383(9) 0.069(3) Uani 1 1 d . . . . .
H37A H 0.634769 0.519873 0.254015 0.103 Uiso 1 1 calc R U . . .
H37B H 0.674145 0.522598 0.282438 0.103 Uiso 1 1 calc R U . . .
H37C H 0.661940 0.528627 0.165118 0.103 Uiso 1 1 calc R U . . .
C38 C 0.62567(13) 0.66574(16) 0.4307(5) 0.0273(12) Uani 1 1 d . . . . .
N3 N 0.59301(11) 0.66905(14) 0.4622(4) 0.0312(11) Uani 1 1 d . . . . .
N4 N 0.62834(12) 0.68695(15) 0.3434(4) 0.0335(12) Uani 1 1 d . . . . .
C39 C 0.57498(14) 0.69169(19) 0.3952(5) 0.0368(15) Uani 1 1 d . . . . .
C40 C 0.59702(16) 0.7030(2) 0.3211(6) 0.0405(15) Uani 1 1 d . . . . .
C41 C 0.53819(16) 0.7015(2) 0.4051(7) 0.0500(19) Uani 1 1 d . . . . .
H41A H 0.532548 0.720954 0.355085 0.075 Uiso 1 1 calc R U . . .
H41B H 0.533643 0.710305 0.475696 0.075 Uiso 1 1 calc R U . . .
H41C H 0.524362 0.679510 0.391015 0.075 Uiso 1 1 calc R U . . .
C44 C 0.59051(19) 0.7270(3) 0.2289(6) 0.059(2) Uani 1 1 d . . . . .
H44A H 0.567339 0.736611 0.232236 0.089 Uiso 1 1 calc R U . . .
H44B H 0.593314 0.712360 0.165365 0.089 Uiso 1 1 calc R U . . .
H44C H 0.606579 0.747617 0.228647 0.089 Uiso 1 1 calc R U . . .
C45 C 0.58259(14) 0.65561(18) 0.5659(6) 0.0357(14) Uani 1 1 d . . . . .
H45 H 0.597831 0.634395 0.583304 0.043 Uiso 1 1 calc R U . . .
C46 C 0.58936(16) 0.6855(2) 0.6462(6) 0.0432(16) Uani 1 1 d . . . . .
H46A H 0.613632 0.691170 0.647673 0.065 Uiso 1 1 calc R U . . .
H46B H 0.582171 0.676778 0.714823 0.065 Uiso 1 1 calc R U . . .
H46C H 0.576654 0.707884 0.627974 0.065 Uiso 1 1 calc R U . . .
C47 C 0.54631(15) 0.6412(2) 0.5744(7) 0.0460(17) Uani 1 1 d . . . . .
H47A H 0.530775 0.662080 0.583817 0.069 Uiso 1 1 calc R U . . .
H47B H 0.544537 0.624455 0.634001 0.069 Uiso 1 1 calc R U . . .
H47C H 0.540356 0.627822 0.510722 0.069 Uiso 1 1 calc R U . . .
C48 C 0.66132(16) 0.69535(19) 0.2921(6) 0.0395(15) Uani 1 1 d . . . . .
H48 H 0.678376 0.678071 0.322878 0.047 Uiso 1 1 calc R U . . .
C49 C 0.67257(18) 0.7342(2) 0.3202(7) 0.0517(19) Uani 1 1 d . . . . .
H49A H 0.657189 0.752201 0.288396 0.078 Uiso 1 1 calc R U . . .
H49B H 0.695627 0.738335 0.294593 0.078 Uiso 1 1 calc R U . . .
H49C H 0.672166 0.737151 0.395899 0.078 Uiso 1 1 calc R U . . .
C50 C 0.6614(2) 0.6885(2) 0.1774(6) 0.053(2) Uani 1 1 d . . . . .
H50A H 0.646010 0.668000 0.161178 0.080 Uiso 1 1 calc R U . . .
H50B H 0.684353 0.682165 0.154721 0.080 Uiso 1 1 calc R U . . .
H50C H 0.653809 0.710867 0.141086 0.080 Uiso 1 1 calc R U . . .
C2S C 0.500000 0.500000 0.7719(11) 0.104(8) Uani 1 2 d DS T P . .
C5S C 0.500000 0.500000 0.570(2) 0.110(7) Uani 1 2 d S T P . .
H5S H 0.499998 0.499999 0.495937 0.132 Uiso 1 2 calc R U P . .
C3S C 0.5121(2) 0.4688(4) 0.7105(12) 0.090(4) Uani 1 1 d . . . . .
H3S H 0.520438 0.447838 0.746787 0.108 Uiso 1 1 calc R U . . .
C4S C 0.5122(3) 0.4677(4) 0.6137(12) 0.093(4) Uani 1 1 d . . . . .
H4S H 0.519789 0.446968 0.574614 0.112 Uiso 1 1 calc R U . . .
C1S C 0.500000 0.500000 0.878(2) 0.33(3) Uani 1 2 d DS T P . .
H1S1 H 0.490889 0.523552 0.903289 0.489 Uiso 0.5 1 calc R U P . .
H1S2 H 0.485890 0.479602 0.903289 0.489 Uiso 0.5 1 calc R U P . .
H1S3 H 0.523221 0.496846 0.903289 0.489 Uiso 0.5 1 calc R U P . .


_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 1.915(4) . ?
Ga1 N1 1.917(5) . ?
Ga1 C38 2.036(5) . ?
Ga1 P1 2.4303(17) . ?
P1 C1 1.598(9) . ?
C1 O1 1.192(10) . ?
N1 C2 1.389(7) . ?
N1 C14 1.443(7) . ?
N2 C3 1.389(7) . ?
N2 C26 1.430(7) . ?
C2 C3 1.386(7) . ?
C2 C6 1.463(8) . ?
C3 C4 1.469(7) . ?
C4 C13 1.368(8) . ?
C4 C5 1.430(8) . ?
C5 C10 1.378(8) . ?
C5 C6 1.419(7) . ?
C6 C7 1.376(8) . ?
C7 C8 1.422(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.421(8) . ?
C11 C12 1.385(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.421(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.407(8) . ?
C14 C15 1.415(9) . ?
C15 C16 1.392(9) . ?
C15 C20 1.522(9) . ?
C16 C17 1.379(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(9) . ?
C18 H18 0.9500 . ?
C19 C23 1.518(9) . ?
C20 C21 1.524(10) . ?
C20 C22 1.547(9) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.520(10) . ?
C23 C25 1.534(10) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.398(8) . ?
C26 C27 1.420(8) . ?
C27 C28 1.401(9) . ?
C27 C32 1.516(9) . ?
C28 C29 1.391(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(9) . ?
C30 H30 0.9500 . ?
C31 C35 1.539(8) . ?
C32 C33 1.509(11) . ?
C32 C34 1.529(10) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.515(10) . ?
C35 C36 1.526(9) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N3 1.357(7) . ?
C38 N4 1.364(8) . ?
N3 C39 1.386(8) . ?
N3 C45 1.479(8) . ?
N4 C40 1.396(7) . ?
N4 C48 1.491(8) . ?
C39 C40 1.354(10) . ?
C39 C41 1.500(8) . ?
C40 C44 1.490(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.519(9) . ?
C45 C47 1.528(8) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.498(10) . ?
C48 C49 1.516(10) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C2S C1S 1.36(2) . ?
C2S C3S 1.457(13) . ?
C2S C3S 1.457(13) 2_665 ?
C5S C4S 1.385(18) . ?
C5S C4S 1.385(18) 2_665 ?
C5S H5S 0.9500 . ?
C3S C4S 1.246(17) . ?
C3S H3S 0.9500 . ?
C4S H4S 0.9500 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C1S H1S1 0.9800 2_665 ?
C1S H1S2 0.9800 2_665 ?
C1S H1S3 0.9801 2_665 ?

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 89.6(2) . . ?
N2 Ga1 C38 118.6(2) . . ?
N1 Ga1 C38 122.3(2) . . ?
N2 Ga1 P1 112.54(14) . . ?
N1 Ga1 P1 116.13(15) . . ?
C38 Ga1 P1 98.79(17) . . ?
C1 P1 Ga1 87.8(3) . . ?
O1 C1 P1 177.4(7) . . ?
C2 N1 C14 116.4(5) . . ?
C2 N1 Ga1 106.6(3) . . ?
C14 N1 Ga1 134.6(4) . . ?
C3 N2 C26 119.1(5) . . ?
C3 N2 Ga1 106.8(3) . . ?
C26 N2 Ga1 132.0(4) . . ?
C3 C2 N1 118.3(5) . . ?
C3 C2 C6 109.0(5) . . ?
N1 C2 C6 132.7(5) . . ?
C2 C3 N2 118.2(5) . . ?
C2 C3 C4 108.9(5) . . ?
N2 C3 C4 132.9(5) . . ?
C13 C4 C5 117.4(5) . . ?
C13 C4 C3 137.1(6) . . ?
C5 C4 C3 105.5(5) . . ?
C10 C5 C6 125.0(6) . . ?
C10 C5 C4 124.5(5) . . ?
C6 C5 C4 110.5(5) . . ?
C7 C6 C5 117.3(5) . . ?
C7 C6 C2 136.6(5) . . ?
C5 C6 C2 106.0(5) . . ?
C6 C7 C8 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 123.3(6) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 119.1(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C5 C10 C11 116.9(6) . . ?
C5 C10 C9 116.6(5) . . ?
C11 C10 C9 126.5(5) . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C4 C13 C12 119.7(6) . . ?
C4 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C19 C14 C15 120.5(5) . . ?
C19 C14 N1 120.3(5) . . ?
C15 C14 N1 119.1(5) . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 C20 120.5(7) . . ?
C14 C15 C20 121.0(5) . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 121.4(7) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.5(7) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 118.5(7) . . ?
C18 C19 C23 119.2(6) . . ?
C14 C19 C23 122.3(6) . . ?
C15 C20 C21 115.2(6) . . ?
C15 C20 C22 109.1(6) . . ?
C21 C20 C22 111.0(6) . . ?
C15 C20 H20 107.0 . . ?
C21 C20 H20 107.0 . . ?
C22 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 112.7(5) . . ?
C19 C23 C25 112.1(7) . . ?
C24 C23 C25 109.3(6) . . ?
C19 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.0(6) . . ?
C31 C26 N2 120.6(5) . . ?
C27 C26 N2 119.4(5) . . ?
C28 C27 C26 118.1(6) . . ?
C28 C27 C32 121.2(6) . . ?
C26 C27 C32 120.7(6) . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C28 118.8(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.9(7) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 119.3(6) . . ?
C30 C31 C35 119.8(6) . . ?
C26 C31 C35 120.9(6) . . ?
C33 C32 C27 114.0(7) . . ?
C33 C32 C34 109.6(6) . . ?
C27 C32 C34 110.5(7) . . ?
C33 C32 H32 107.5 . . ?
C27 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 109.6(6) . . ?
C37 C35 C31 111.3(6) . . ?
C36 C35 C31 112.4(6) . . ?
C37 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C31 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 N4 105.7(5) . . ?
N3 C38 Ga1 128.2(4) . . ?
N4 C38 Ga1 125.9(4) . . ?
C38 N3 C39 110.7(5) . . ?
C38 N3 C45 120.3(5) . . ?
C39 N3 C45 127.8(5) . . ?
C38 N4 C40 109.6(5) . . ?
C38 N4 C48 123.1(5) . . ?
C40 N4 C48 126.7(6) . . ?
C40 C39 N3 106.7(5) . . ?
C40 C39 C41 127.7(7) . . ?
N3 C39 C41 125.7(6) . . ?
C39 C40 N4 107.4(6) . . ?
C39 C40 C44 128.7(6) . . ?
N4 C40 C44 123.9(7) . . ?
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 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 109.4(5) . . ?
N3 C45 C47 115.9(6) . . ?
C46 C45 C47 111.0(6) . . ?
N3 C45 H45 106.7 . . ?
C46 C45 H45 106.7 . . ?
C47 C45 H45 106.7 . . ?
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 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 C50 113.9(6) . . ?
N4 C48 C49 109.8(6) . . ?
C50 C48 C49 112.8(7) . . ?
N4 C48 H48 106.6 . . ?
C50 C48 H48 106.6 . . ?
C49 C48 H48 106.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1S C2S C3S 122.9(7) . . ?
C1S C2S C3S 122.9(7) . 2_665 ?
C3S C2S C3S 114.2(15) . 2_665 ?
C4S C5S C4S 132(2) . 2_665 ?
C4S C5S H5S 114.1 . . ?
C4S C5S H5S 114.1 2_665 . ?
C4S C3S C2S 124.7(15) . . ?
C4S C3S H3S 117.6 . . ?
C2S C3S H3S 117.6 . . ?
C3S C4S C5S 112.3(17) . . ?
C3S C4S H4S 123.9 . . ?
C5S C4S H4S 123.9 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S C1S H1S1 109.470(1) . 2_665 ?
H1S1 C1S H1S1 141.1 . 2_665 ?
H1S2 C1S H1S1 56.2 . 2_665 ?
H1S3 C1S H1S1 56.3 . 2_665 ?
C2S C1S H1S2 109.469(11) . 2_665 ?
H1S1 C1S H1S2 56.2 . 2_665 ?
H1S2 C1S H1S2 141.1 . 2_665 ?
H1S3 C1S H1S2 56.3 . 2_665 ?
H1S1 C1S H1S2 109.5 2_665 2_665 ?
C2S C1S H1S3 109.468(13) . 2_665 ?
H1S1 C1S H1S3 56.3 . 2_665 ?
H1S2 C1S H1S3 56.2 . 2_665 ?
H1S3 C1S H1S3 141.1 . 2_665 ?
H1S1 C1S H1S3 109.5 2_665 2_665 ?
H1S2 C1S H1S3 109.5 2_665 2_665 ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_DW313B
_database_code_depnum_ccdc_archive 'CCDC 2025230'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 GaP(PMe3)(py)[(NDipp)2C12H5]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H54 Ga N3 P2'
_chemical_formula_sum            'C44 H54 Ga N3 P2'
_chemical_formula_weight         756.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.35570(10)
_cell_length_b                   19.1486(2)
_cell_length_c                   22.4817(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.9660(10)
_cell_angle_gamma                90
_cell_volume                     3997.83(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19412
_cell_measurement_theta_min      4.5530
_cell_measurement_theta_max      75.7790

_exptl_crystal_description       block
_exptl_crystal_colour            dichromic
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.947
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            47290
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.962
_diffrn_reflns_theta_max         76.132
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8269
_reflns_number_gt                6865
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+3.1474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8269
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.35614(2) 0.72863(2) 0.21998(2) 0.01628(7) Uani 1 1 d . . . . .
P1 P 0.57277(5) 0.75758(3) 0.27008(2) 0.02315(12) Uani 1 1 d . . . . .
N1 N 0.23737(16) 0.64656(8) 0.20861(7) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.32496(17) 0.74822(8) 0.13575(7) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.1821(2) 0.64754(10) 0.14754(8) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.2252(2) 0.69970(10) 0.11123(8) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.1517(2) 0.69047(10) 0.05013(9) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.0589(2) 0.63225(10) 0.05350(8) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.07360(19) 0.60421(10) 0.11274(8) 0.0172(4) Uani 1 1 d . . . . .
C6 C -0.0123(2) 0.54836(10) 0.12304(9) 0.0204(4) Uani 1 1 d . . . . .
H6 H -0.005490 0.527319 0.161553 0.025 Uiso 1 1 calc R U . . .
C7 C -0.1119(2) 0.52244(11) 0.07504(9) 0.0232(4) Uani 1 1 d . . . . .
H7 H -0.172819 0.484627 0.082739 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1235(2) 0.54959(11) 0.01860(9) 0.0231(4) Uani 1 1 d . . . . .
H8 H -0.191095 0.530661 -0.012136 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0337(2) 0.60658(10) 0.00591(8) 0.0198(4) Uani 1 1 d . . . . .
C10 C -0.0271(2) 0.63934(11) -0.05060(9) 0.0247(4) Uani 1 1 d . . . . .
H10 H -0.087136 0.623399 -0.085044 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0657(2) 0.69379(11) -0.05524(9) 0.0256(4) Uani 1 1 d . . . . .
H11 H 0.070360 0.714074 -0.093520 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1555(2) 0.72126(11) -0.00502(9) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.216694 0.760015 -0.009458 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2619(2) 0.58124(10) 0.23892(8) 0.0169(4) Uani 1 1 d . . . . .
C14 C 0.3568(2) 0.53110(10) 0.21980(9) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.3811(2) 0.46898(11) 0.25217(10) 0.0264(4) Uani 1 1 d . . . . .
H15 H 0.442486 0.434490 0.238522 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3179(2) 0.45677(11) 0.30353(10) 0.0283(5) Uani 1 1 d . . . . .
H16 H 0.336927 0.414672 0.325417 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2265(2) 0.50638(11) 0.32286(9) 0.0251(4) Uani 1 1 d . . . . .
H17 H 0.183692 0.497987 0.358404 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1957(2) 0.56845(10) 0.29142(9) 0.0192(4) Uani 1 1 d . . . . .
C19 C 0.4424(2) 0.54389(11) 0.16731(9) 0.0244(4) Uani 1 1 d . . . . .
H19 H 0.406432 0.588071 0.147021 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6021(2) 0.55369(13) 0.19010(10) 0.0321(5) Uani 1 1 d . . . . .
H20A H 0.613763 0.594453 0.216605 0.048 Uiso 1 1 calc R U . . .
H20B H 0.656444 0.560922 0.155985 0.048 Uiso 1 1 calc R U . . .
H20C H 0.638300 0.511988 0.212286 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4214(3) 0.48480(16) 0.12139(11) 0.0455(7) Uani 1 1 d . . . . .
H21A H 0.458759 0.441142 0.139995 0.068 Uiso 1 1 calc R U . . .
H21B H 0.473406 0.495865 0.087274 0.068 Uiso 1 1 calc R U . . .
H21C H 0.318608 0.479500 0.107462 0.068 Uiso 1 1 calc R U . . .
C22 C 0.0915(2) 0.62137(11) 0.31239(9) 0.0219(4) Uani 1 1 d . . . . .
H22 H 0.130442 0.668939 0.305562 0.026 Uiso 1 1 calc R U . . .
C23 C 0.0747(3) 0.61543(12) 0.37942(10) 0.0314(5) Uani 1 1 d . . . . .
H23A H 0.023213 0.572252 0.386564 0.047 Uiso 1 1 calc R U . . .
H23B H 0.020144 0.655593 0.391565 0.047 Uiso 1 1 calc R U . . .
H23C H 0.170130 0.614672 0.402850 0.047 Uiso 1 1 calc R U . . .
C24 C -0.0559(2) 0.61582(12) 0.27494(10) 0.0280(5) Uani 1 1 d . . . . .
H24A H -0.044905 0.622235 0.232487 0.042 Uiso 1 1 calc R U . . .
H24B H -0.119918 0.652002 0.287558 0.042 Uiso 1 1 calc R U . . .
H24C H -0.097294 0.569674 0.280780 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3847(2) 0.79928(10) 0.09982(8) 0.0183(4) Uani 1 1 d . . . . .
C26 C 0.5239(2) 0.78865(11) 0.08290(9) 0.0213(4) Uani 1 1 d . . . . .
C27 C 0.5828(2) 0.84072(12) 0.04997(10) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.677139 0.834711 0.039254 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5076(3) 0.90069(12) 0.03256(11) 0.0335(5) Uani 1 1 d . . . . .
H28 H 0.549706 0.935279 0.009895 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3707(3) 0.91023(11) 0.04824(10) 0.0309(5) Uani 1 1 d . . . . .
H29 H 0.318569 0.951263 0.035597 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3078(2) 0.86065(11) 0.08231(9) 0.0232(4) Uani 1 1 d . . . . .
C31 C 0.6037(2) 0.72072(12) 0.09710(9) 0.0267(5) Uani 1 1 d . . . . .
H31 H 0.573995 0.702411 0.135406 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7679(3) 0.72897(16) 0.10611(13) 0.0462(7) Uani 1 1 d . . . . .
H32A H 0.802188 0.738707 0.067466 0.069 Uiso 1 1 calc R U . . .
H32B H 0.812083 0.685759 0.122889 0.069 Uiso 1 1 calc R U . . .
H32C H 0.794251 0.767732 0.133737 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5593(3) 0.66684(12) 0.04841(11) 0.0333(5) Uani 1 1 d . . . . .
H33A H 0.454872 0.659841 0.044839 0.050 Uiso 1 1 calc R U . . .
H33B H 0.608265 0.622506 0.058988 0.050 Uiso 1 1 calc R U . . .
H33C H 0.586320 0.683536 0.010101 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1620(2) 0.87638(12) 0.10267(10) 0.0290(5) Uani 1 1 d . . . . .
H34 H 0.132323 0.834629 0.124923 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1748(3) 0.93810(13) 0.14591(11) 0.0391(6) Uani 1 1 d . . . . .
H35A H 0.254628 0.929914 0.177592 0.059 Uiso 1 1 calc R U . . .
H35B H 0.084950 0.943169 0.163824 0.059 Uiso 1 1 calc R U . . .
H35C H 0.193097 0.980857 0.124104 0.059 Uiso 1 1 calc R U . . .
C36 C 0.0440(3) 0.89047(15) 0.05050(12) 0.0429(6) Uani 1 1 d . . . . .
H36A H 0.068770 0.932225 0.028723 0.064 Uiso 1 1 calc R U . . .
H36B H -0.048148 0.897884 0.066170 0.064 Uiso 1 1 calc R U . . .
H36C H 0.035854 0.850310 0.023281 0.064 Uiso 1 1 calc R U . . .
N3 N 0.19905(17) 0.79442(9) 0.25083(7) 0.0195(3) Uani 1 1 d . . . . .
C37 C 0.2353(2) 0.85080(11) 0.28426(9) 0.0245(4) Uani 1 1 d . . . . .
H37 H 0.334388 0.860073 0.296140 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1339(2) 0.89614(12) 0.30219(10) 0.0291(5) Uani 1 1 d . . . . .
H38 H 0.162902 0.935802 0.326031 0.035 Uiso 1 1 calc R U . . .
C39 C -0.0104(2) 0.88291(12) 0.28490(10) 0.0281(5) Uani 1 1 d . . . . .
H39 H -0.082062 0.913407 0.296571 0.034 Uiso 1 1 calc R U . . .
C40 C -0.0486(2) 0.82461(12) 0.25036(10) 0.0276(5) Uani 1 1 d . . . . .
H40 H -0.147117 0.814193 0.238152 0.033 Uiso 1 1 calc R U . . .
C41 C 0.0587(2) 0.78167(11) 0.23387(9) 0.0226(4) Uani 1 1 d . . . . .
H41 H 0.032439 0.741867 0.209777 0.027 Uiso 1 1 calc R U . . .
P2 P 0.56058(5) 0.70879(3) 0.35216(2) 0.02323(12) Uani 1 1 d . . . . .
C42 C 0.5713(3) 0.61467(12) 0.35488(11) 0.0334(5) Uani 1 1 d . . . . .
H42A H 0.659442 0.599304 0.339211 0.050 Uiso 1 1 calc R U . . .
H42B H 0.487380 0.594673 0.330466 0.050 Uiso 1 1 calc R U . . .
H42C H 0.573059 0.598947 0.396445 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7156(2) 0.73769(15) 0.40174(10) 0.0381(6) Uani 1 1 d . . . . .
H43A H 0.720441 0.712155 0.439709 0.057 Uiso 1 1 calc R U . . .
H43B H 0.707357 0.787838 0.409341 0.057 Uiso 1 1 calc R U . . .
H43C H 0.803246 0.728768 0.383085 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4099(2) 0.72891(14) 0.39263(10) 0.0343(5) Uani 1 1 d . . . . .
H44A H 0.422309 0.705011 0.431457 0.051 Uiso 1 1 calc R U . . .
H44B H 0.320389 0.713172 0.369336 0.051 Uiso 1 1 calc R U . . .
H44C H 0.405489 0.779455 0.399010 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.9178(16) . ?
Ga1 N1 1.9238(16) . ?
Ga1 N3 2.1153(16) . ?
Ga1 P1 2.2649(6) . ?
P1 P2 2.0836(8) . ?
N1 C1 1.407(2) . ?
N1 C13 1.429(2) . ?
N2 C2 1.383(2) . ?
N2 C25 1.425(2) . ?
C1 C2 1.381(3) . ?
C1 C5 1.462(3) . ?
C2 C3 1.471(3) . ?
C3 C12 1.377(3) . ?
C3 C4 1.420(3) . ?
C4 C9 1.383(3) . ?
C4 C5 1.427(3) . ?
C5 C6 1.374(3) . ?
C6 C7 1.427(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.363(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(3) . ?
C10 C11 1.369(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.410(3) . ?
C13 C18 1.419(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.524(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.520(3) . ?
C19 C21 1.528(3) . ?
C19 C20 1.531(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.529(3) . ?
C22 C23 1.538(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.409(3) . ?
C25 C26 1.415(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.514(3) . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C34 1.521(3) . ?
C31 C33 1.525(3) . ?
C31 C32 1.533(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.526(3) . ?
C34 C36 1.534(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N3 C37 1.336(3) . ?
N3 C41 1.344(2) . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
P2 C42 1.806(2) . ?
P2 C43 1.806(2) . ?
P2 C44 1.809(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 90.71(7) . . ?
N2 Ga1 N3 100.30(7) . . ?
N1 Ga1 N3 96.72(6) . . ?
N2 Ga1 P1 117.58(5) . . ?
N1 Ga1 P1 137.18(5) . . ?
N3 Ga1 P1 107.86(5) . . ?
P2 P1 Ga1 100.89(3) . . ?
C1 N1 C13 119.70(15) . . ?
C1 N1 Ga1 104.88(12) . . ?
C13 N1 Ga1 126.50(12) . . ?
C2 N2 C25 121.80(16) . . ?
C2 N2 Ga1 106.05(12) . . ?
C25 N2 Ga1 132.14(13) . . ?
C2 C1 N1 119.14(17) . . ?
C2 C1 C5 109.14(16) . . ?
N1 C1 C5 131.58(17) . . ?
C1 C2 N2 118.81(17) . . ?
C1 C2 C3 109.14(17) . . ?
N2 C2 C3 132.04(17) . . ?
C12 C3 C4 117.82(18) . . ?
C12 C3 C2 136.82(18) . . ?
C4 C3 C2 105.32(16) . . ?
C9 C4 C3 124.57(18) . . ?
C9 C4 C5 124.65(18) . . ?
C3 C4 C5 110.78(17) . . ?
C6 C5 C4 117.26(17) . . ?
C6 C5 C1 137.19(18) . . ?
C4 C5 C1 105.54(16) . . ?
C5 C6 C7 119.01(18) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 122.84(19) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 119.69(18) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C10 116.26(18) . . ?
C4 C9 C8 116.50(18) . . ?
C10 C9 C8 127.23(18) . . ?
C11 C10 C9 119.98(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 122.66(19) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C3 C12 C11 118.59(19) . . ?
C3 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C18 119.40(18) . . ?
C14 C13 N1 121.39(17) . . ?
C18 C13 N1 119.10(17) . . ?
C15 C14 C13 119.28(18) . . ?
C15 C14 C19 118.16(18) . . ?
C13 C14 C19 122.44(18) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.40(19) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.59(19) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 118.94(18) . . ?
C17 C18 C22 120.78(18) . . ?
C13 C18 C22 120.27(17) . . ?
C14 C19 C21 111.56(19) . . ?
C14 C19 C20 110.10(17) . . ?
C21 C19 C20 110.92(19) . . ?
C14 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 110.62(17) . . ?
C18 C22 C23 113.58(18) . . ?
C24 C22 C23 110.01(17) . . ?
C18 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.01(18) . . ?
C30 C25 N2 120.59(17) . . ?
C26 C25 N2 119.39(17) . . ?
C27 C26 C25 118.39(19) . . ?
C27 C26 C31 120.64(18) . . ?
C25 C26 C31 120.88(18) . . ?
C28 C27 C26 121.7(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 119.10(19) . . ?
C29 C30 C34 118.97(19) . . ?
C25 C30 C34 121.82(18) . . ?
C26 C31 C33 110.21(17) . . ?
C26 C31 C32 113.6(2) . . ?
C33 C31 C32 110.24(19) . . ?
C26 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 109.93(19) . . ?
C30 C34 C36 113.18(19) . . ?
C35 C34 C36 110.2(2) . . ?
C30 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 N3 C41 118.61(17) . . ?
C37 N3 Ga1 121.79(13) . . ?
C41 N3 Ga1 119.50(13) . . ?
N3 C37 C38 122.40(19) . . ?
N3 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C39 119.0(2) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C40 118.94(19) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 118.92(19) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
N3 C41 C40 122.15(19) . . ?
N3 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C42 P2 C43 104.34(12) . . ?
C42 P2 C44 103.83(12) . . ?
C43 P2 C44 103.93(11) . . ?
C42 P2 P1 117.95(8) . . ?
C43 P2 P1 106.45(9) . . ?
C44 P2 P1 118.65(9) . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P2 C44 H44A 109.5 . . ?
P2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
P2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_DW311_B
_database_code_depnum_ccdc_archive 'CCDC 2025225'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 GaI(IMes)[(NDipp)2C12H5]*2tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H64 Ga I N4, 2(C7 H8)'
_chemical_formula_sum            'C71 H80 Ga I N4'
_chemical_formula_weight         1186.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.65400(10)
_cell_length_b                   18.29020(10)
_cell_length_c                   24.71570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6172.36(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40115
_cell_measurement_theta_min      4.0120
_cell_measurement_theta_max      75.9900

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.861
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            76989
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.698
_diffrn_reflns_theta_max         76.243
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12864
_reflns_number_gt                12373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.990
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.9451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5358 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0270(11)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12864
_refine_ls_number_parameters     710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.40224(2) 0.57077(2) 0.13795(2) 0.02286(7) Uani 1 1 d . . . . .
I1 I 0.32997(2) 0.69158(2) 0.09908(2) 0.03718(6) Uani 1 1 d . . . . .
N1 N 0.34355(17) 0.48679(12) 0.10572(9) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.34845(17) 0.54304(13) 0.20698(9) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.27737(19) 0.46106(14) 0.14359(11) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.2799(2) 0.48917(14) 0.19569(11) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.20195(19) 0.45495(15) 0.22784(11) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.15336(19) 0.40618(15) 0.19122(11) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.19714(19) 0.40872(14) 0.13921(12) 0.0255(5) Uani 1 1 d . . . . .
C6 C 0.1575(2) 0.36561(16) 0.09916(13) 0.0306(5) Uani 1 1 d . . . . .
H6 H 0.185314 0.364720 0.063944 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0733(2) 0.32216(17) 0.11176(13) 0.0350(6) Uani 1 1 d . . . . .
H7 H 0.044329 0.293814 0.083799 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0325(2) 0.31972(17) 0.16269(14) 0.0339(6) Uani 1 1 d . . . . .
H8 H -0.022875 0.289690 0.169572 0.041 Uiso 1 1 calc R U . . .
C9 C 0.0740(2) 0.36253(16) 0.20492(12) 0.0280(5) Uani 1 1 d . . . . .
C10 C 0.0432(2) 0.36491(17) 0.26014(13) 0.0331(6) Uani 1 1 d . . . . .
H10 H -0.009960 0.335520 0.272003 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0911(2) 0.41007(17) 0.29610(12) 0.0328(6) Uani 1 1 d . . . . .
H11 H 0.070299 0.410443 0.332778 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1707(2) 0.45638(16) 0.28064(11) 0.0295(5) Uani 1 1 d . . . . .
H12 H 0.201315 0.487494 0.306358 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3701(2) 0.43934(15) 0.06248(11) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.3505(2) 0.46064(17) 0.00845(12) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.3742(3) 0.4126(2) -0.03319(13) 0.0385(7) Uani 1 1 d . . . . .
H15 H 0.362039 0.426446 -0.069617 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4153(3) 0.3451(2) -0.02248(15) 0.0423(8) Uani 1 1 d . . . . .
H16 H 0.430491 0.312807 -0.051406 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4342(3) 0.32452(18) 0.03014(15) 0.0384(7) Uani 1 1 d . . . . .
H17 H 0.461791 0.277785 0.037075 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4136(2) 0.37076(17) 0.07325(13) 0.0301(6) Uani 1 1 d . . . . .
C19 C 0.3007(3) 0.53337(19) -0.00312(12) 0.0370(7) Uani 1 1 d . . . . .
H19 H 0.326991 0.569467 0.023559 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3228(4) 0.5636(2) -0.05973(16) 0.0526(9) Uani 1 1 d . . . . .
H20A H 0.299122 0.529107 -0.087124 0.079 Uiso 1 1 calc R U . . .
H20B H 0.393628 0.570194 -0.063837 0.079 Uiso 1 1 calc R U . . .
H20C H 0.289765 0.610733 -0.064384 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1915(3) 0.5288(3) 0.00602(19) 0.0561(10) Uani 1 1 d . . . . .
H21A H 0.162684 0.494740 -0.020086 0.084 Uiso 1 1 calc R U . . .
H21B H 0.162374 0.577362 0.001223 0.084 Uiso 1 1 calc R U . . .
H21C H 0.178704 0.511462 0.042851 0.084 Uiso 1 1 calc R U . . .
C22 C 0.4427(2) 0.34799(18) 0.13058(13) 0.0342(6) Uani 1 1 d . . . . .
H22 H 0.400813 0.376364 0.156289 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5487(3) 0.3675(3) 0.14254(18) 0.0546(10) Uani 1 1 d . . . . .
H23A H 0.591744 0.341154 0.117530 0.082 Uiso 1 1 calc R U . . .
H23B H 0.564564 0.353679 0.179829 0.082 Uiso 1 1 calc R U . . .
H23C H 0.558037 0.420267 0.137980 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4246(5) 0.2675(2) 0.1414(2) 0.0645(13) Uani 1 1 d . . . . .
H24A H 0.355927 0.255790 0.133885 0.097 Uiso 1 1 calc R U . . .
H24B H 0.439309 0.256564 0.179387 0.097 Uiso 1 1 calc R U . . .
H24C H 0.467023 0.238010 0.117990 0.097 Uiso 1 1 calc R U . . .
C25 C 0.3623(2) 0.56351(16) 0.26239(11) 0.0257(5) Uani 1 1 d . . . . .
C26 C 0.3157(2) 0.62626(16) 0.28316(12) 0.0305(6) Uani 1 1 d . . . . .
C27 C 0.3256(3) 0.6433(2) 0.33775(14) 0.0436(7) Uani 1 1 d . . . . .
H27 H 0.294403 0.685737 0.351715 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3802(4) 0.5996(2) 0.37201(14) 0.0514(9) Uani 1 1 d . . . . .
H28 H 0.385563 0.611351 0.409329 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4267(3) 0.5388(2) 0.35153(14) 0.0466(8) Uani 1 1 d . . . . .
H29 H 0.464134 0.508925 0.375209 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4204(2) 0.51983(17) 0.29690(13) 0.0325(6) Uani 1 1 d . . . . .
C31 C 0.2510(3) 0.67476(17) 0.24799(13) 0.0355(6) Uani 1 1 d . . . . .
H31 H 0.254985 0.656185 0.210002 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2860(4) 0.7535(2) 0.24808(18) 0.0573(11) Uani 1 1 d . . . . .
H32A H 0.279612 0.773882 0.284590 0.086 Uiso 1 1 calc R U . . .
H32B H 0.246229 0.782263 0.222832 0.086 Uiso 1 1 calc R U . . .
H32C H 0.354827 0.755356 0.236861 0.086 Uiso 1 1 calc R U . . .
C33 C 0.1436(3) 0.6701(3) 0.2661(2) 0.0591(11) Uani 1 1 d . . . . .
H33A H 0.137890 0.687460 0.303504 0.089 Uiso 1 1 calc R U . . .
H33B H 0.121277 0.619308 0.263948 0.089 Uiso 1 1 calc R U . . .
H33C H 0.103124 0.700722 0.242453 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4740(3) 0.45183(18) 0.27689(13) 0.0371(7) Uani 1 1 d . . . . .
H34 H 0.478178 0.454778 0.236557 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5789(3) 0.4459(2) 0.29915(17) 0.0474(8) Uani 1 1 d . . . . .
H35A H 0.612981 0.492524 0.293809 0.071 Uiso 1 1 calc R U . . .
H35B H 0.613985 0.407054 0.279967 0.071 Uiso 1 1 calc R U . . .
H35C H 0.576497 0.434473 0.337863 0.071 Uiso 1 1 calc R U . . .
C36 C 0.4186(3) 0.3819(2) 0.29136(19) 0.0495(9) Uani 1 1 d . . . . .
H36A H 0.416258 0.376439 0.330791 0.074 Uiso 1 1 calc R U . . .
H36B H 0.452186 0.339685 0.275485 0.074 Uiso 1 1 calc R U . . .
H36C H 0.351689 0.384657 0.277096 0.074 Uiso 1 1 calc R U . . .
C37 C 0.7045(2) 0.61092(16) 0.13004(12) 0.0287(5) Uani 1 1 d . . . . .
H37 H 0.764984 0.622738 0.113187 0.034 Uiso 1 1 calc R U . . .
N3 N 0.69232(17) 0.59620(14) 0.18230(10) 0.0285(5) Uani 1 1 d . . . . .
N4 N 0.61801(16) 0.60641(13) 0.10507(10) 0.0256(4) Uani 1 1 d . . . . .
C38 C 0.5938(2) 0.58177(16) 0.19053(12) 0.0290(5) Uani 1 1 d . . . . .
H38 H 0.564545 0.570272 0.224340 0.035 Uiso 1 1 calc R U . . .
C39 C 0.54580(19) 0.58669(14) 0.14254(12) 0.0257(5) Uani 1 1 d . . . . .
C40 C 0.7660(2) 0.59543(17) 0.22401(12) 0.0299(6) Uani 1 1 d . . . . .
C41 C 0.7820(2) 0.65942(18) 0.25309(13) 0.0337(6) Uani 1 1 d . . . . .
C42 C 0.8472(3) 0.65554(19) 0.29620(14) 0.0391(7) Uani 1 1 d . . . . .
H42 H 0.859298 0.698131 0.317142 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8948(3) 0.5911(2) 0.30938(14) 0.0396(7) Uani 1 1 d . . . . .
C44 C 0.8791(3) 0.5293(2) 0.27810(16) 0.0416(8) Uani 1 1 d . . . . .
H44 H 0.913312 0.485602 0.286541 0.050 Uiso 1 1 calc R U . . .
C45 C 0.8141(2) 0.52984(18) 0.23450(14) 0.0359(6) Uani 1 1 d . . . . .
C46 C 0.7325(3) 0.7302(2) 0.23829(17) 0.0463(8) Uani 1 1 d . . . . .
H46A H 0.753175 0.745237 0.201987 0.069 Uiso 1 1 calc R U . . .
H46B H 0.750698 0.768112 0.264470 0.069 Uiso 1 1 calc R U . . .
H46C H 0.661279 0.723434 0.238796 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9627(3) 0.5878(3) 0.35764(17) 0.0550(10) Uani 1 1 d . . . . .
H47A H 0.998460 0.634077 0.360792 0.082 Uiso 1 1 calc R U . . .
H47B H 1.009434 0.547634 0.352821 0.082 Uiso 1 1 calc R U . . .
H47C H 0.924353 0.579537 0.390581 0.082 Uiso 1 1 calc R U . . .
C48 C 0.7978(3) 0.4627(2) 0.20034(19) 0.0502(9) Uani 1 1 d . . . . .
H48A H 0.834878 0.421680 0.215501 0.075 Uiso 1 1 calc R U . . .
H48B H 0.819949 0.472219 0.163293 0.075 Uiso 1 1 calc R U . . .
H48C H 0.727868 0.450602 0.200021 0.075 Uiso 1 1 calc R U . . .
C49 C 0.6102(2) 0.62057(16) 0.04744(11) 0.0263(5) Uani 1 1 d . . . . .
C50 C 0.6044(2) 0.69300(18) 0.03022(11) 0.0297(5) Uani 1 1 d . . . . .
C51 C 0.6081(2) 0.70545(17) -0.02539(13) 0.0331(6) Uani 1 1 d . . . . .
H51 H 0.603018 0.754160 -0.038441 0.040 Uiso 1 1 calc R U . . .
C52 C 0.6189(2) 0.6487(2) -0.06229(13) 0.0357(7) Uani 1 1 d . . . . .
C53 C 0.6240(2) 0.5778(2) -0.04285(13) 0.0361(6) Uani 1 1 d . . . . .
H53 H 0.630493 0.538689 -0.067918 0.043 Uiso 1 1 calc R U . . .
C54 C 0.6200(2) 0.56178(17) 0.01220(12) 0.0310(6) Uani 1 1 d . . . . .
C55 C 0.5981(3) 0.75574(17) 0.06941(14) 0.0375(7) Uani 1 1 d . . . . .
H55A H 0.661023 0.761450 0.088020 0.056 Uiso 1 1 calc R U . . .
H55B H 0.546603 0.745891 0.096046 0.056 Uiso 1 1 calc R U . . .
H55C H 0.582592 0.800769 0.049699 0.056 Uiso 1 1 calc R U . . .
C56 C 0.6273(3) 0.6635(3) -0.12198(14) 0.0480(9) Uani 1 1 d . . . . .
H56A H 0.693642 0.680748 -0.130234 0.072 Uiso 1 1 calc R U . . .
H56B H 0.579706 0.701061 -0.132406 0.072 Uiso 1 1 calc R U . . .
H56C H 0.614183 0.618482 -0.142169 0.072 Uiso 1 1 calc R U . . .
C57 C 0.6285(3) 0.48395(19) 0.03166(15) 0.0406(7) Uani 1 1 d . . . . .
H57A H 0.681482 0.480449 0.058292 0.061 Uiso 1 1 calc R U . . .
H57B H 0.642974 0.451895 0.000903 0.061 Uiso 1 1 calc R U . . .
H57C H 0.566684 0.468899 0.048421 0.061 Uiso 1 1 calc R U . . .
C1S C 1.0308(3) 0.5629(3) 0.1426(2) 0.0618(11) Uani 1 1 d . . . . .
H1S1 H 1.100326 0.575859 0.140549 0.093 Uiso 1 1 calc R U . . .
H1S2 H 1.020920 0.514030 0.127331 0.093 Uiso 1 1 calc R U . . .
H1S3 H 1.009637 0.563264 0.180493 0.093 Uiso 1 1 calc R U . . .
C2S C 0.9718(2) 0.6174(2) 0.11114(16) 0.0423(8) Uani 1 1 d . . . . .
C3S C 0.9435(3) 0.6032(2) 0.05795(18) 0.0510(9) Uani 1 1 d . . . . .
H3S H 0.960107 0.557784 0.041772 0.061 Uiso 1 1 calc R U . . .
C4S C 0.8912(3) 0.6548(3) 0.02827(16) 0.0524(9) Uani 1 1 d . . . . .
H4S H 0.871948 0.643959 -0.007793 0.063 Uiso 1 1 calc R U . . .
C5S C 0.8674(3) 0.7207(2) 0.05053(17) 0.0472(8) Uani 1 1 d . . . . .
H5S H 0.833259 0.756158 0.029771 0.057 Uiso 1 1 calc R U . . .
C6S C 0.8934(3) 0.73550(19) 0.10357(18) 0.0444(7) Uani 1 1 d . . . . .
H6S H 0.876113 0.780982 0.119485 0.053 Uiso 1 1 calc R U . . .
C7S C 0.9447(2) 0.6839(2) 0.13348(15) 0.0406(7) Uani 1 1 d . . . . .
H7S H 0.961484 0.694361 0.169966 0.049 Uiso 1 1 calc R U . . .
C1T C 0.1953(5) 0.2440(4) -0.0234(3) 0.094(2) Uani 1 1 d . . . . .
H1T1 H 0.136934 0.245738 -0.000301 0.141 Uiso 1 1 calc R U . . .
H1T2 H 0.175586 0.234639 -0.060874 0.141 Uiso 1 1 calc R U . . .
H1T3 H 0.229863 0.290849 -0.021337 0.141 Uiso 1 1 calc R U . . .
C2T C 0.2585(4) 0.1868(3) -0.0053(2) 0.0675(13) Uani 1 1 d . . . . .
C3T C 0.2547(5) 0.1633(3) 0.0464(2) 0.0723(14) Uani 1 1 d . . . . .
H3T H 0.209220 0.184101 0.071153 0.087 Uiso 1 1 calc R U . . .
C4T C 0.3175(6) 0.1090(4) 0.0629(3) 0.0913(19) Uani 1 1 d . . . . .
H4T H 0.314601 0.092163 0.099198 0.110 Uiso 1 1 calc R U . . .
C5T C 0.3849(6) 0.0783(4) 0.0277(4) 0.104(2) Uani 1 1 d . . . . .
H5T H 0.428239 0.041025 0.039771 0.125 Uiso 1 1 calc R U . . .
C6T C 0.3882(6) 0.1022(4) -0.0243(4) 0.099(2) Uani 1 1 d . . . . .
H6T H 0.434023 0.081597 -0.048904 0.119 Uiso 1 1 calc R U . . .
C7T C 0.3260(5) 0.1553(3) -0.0412(3) 0.0822(18) Uani 1 1 d . . . . .
H7T H 0.328216 0.171380 -0.077757 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.907(2) . ?
Ga1 N2 1.925(2) . ?
Ga1 C39 1.985(3) . ?
Ga1 I1 2.6037(4) . ?
N1 C1 1.383(3) . ?
N1 C13 1.424(3) . ?
N2 C2 1.388(4) . ?
N2 C25 1.432(3) . ?
C1 C2 1.387(4) . ?
C1 C5 1.459(4) . ?
C2 C3 1.468(4) . ?
C3 C12 1.373(4) . ?
C3 C4 1.434(4) . ?
C4 C9 1.388(4) . ?
C4 C5 1.418(4) . ?
C5 C6 1.377(4) . ?
C6 C7 1.432(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(4) . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.413(4) . ?
C13 C14 1.417(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.521(5) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.529(4) . ?
C19 C21 1.509(5) . ?
C19 C20 1.534(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.517(5) . ?
C22 C23 1.520(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.409(4) . ?
C25 C30 1.412(4) . ?
C26 C27 1.391(4) . ?
C26 C31 1.524(4) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.525(5) . ?
C31 C32 1.518(5) . ?
C31 C33 1.536(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.529(5) . ?
C34 C35 1.538(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N3 1.330(4) . ?
C37 N4 1.335(4) . ?
C37 H37 0.9500 . ?
N3 C38 1.386(4) . ?
N3 C40 1.441(4) . ?
N4 C39 1.400(4) . ?
N4 C49 1.452(4) . ?
C38 C39 1.358(4) . ?
C38 H38 0.9500 . ?
C40 C41 1.391(5) . ?
C40 C45 1.392(4) . ?
C41 C42 1.389(5) . ?
C41 C46 1.506(5) . ?
C42 C43 1.385(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(5) . ?
C43 C47 1.512(5) . ?
C44 C45 1.395(5) . ?
C44 H44 0.9500 . ?
C45 C48 1.507(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.390(4) . ?
C49 C50 1.394(4) . ?
C50 C51 1.394(4) . ?
C50 C55 1.504(4) . ?
C51 C52 1.390(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(5) . ?
C52 C56 1.504(4) . ?
C53 C54 1.393(4) . ?
C53 H53 0.9500 . ?
C54 C57 1.507(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C1S C2S 1.499(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C7S 1.386(6) . ?
C2S C3S 1.395(6) . ?
C3S C4S 1.391(6) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.364(6) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.385(6) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.388(5) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.428(10) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.350(8) . ?
C2T C7T 1.403(8) . ?
C3T C4T 1.373(10) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.386(11) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.359(12) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.356(11) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 89.86(10) . . ?
N1 Ga1 C39 123.85(11) . . ?
N2 Ga1 C39 111.39(11) . . ?
N1 Ga1 I1 111.73(7) . . ?
N2 Ga1 I1 113.95(7) . . ?
C39 Ga1 I1 105.71(8) . . ?
C1 N1 C13 117.8(2) . . ?
C1 N1 Ga1 105.42(17) . . ?
C13 N1 Ga1 134.22(18) . . ?
C2 N2 C25 117.8(2) . . ?
C2 N2 Ga1 105.45(17) . . ?
C25 N2 Ga1 136.72(18) . . ?
N1 C1 C2 119.1(2) . . ?
N1 C1 C5 131.6(2) . . ?
C2 C1 C5 109.3(2) . . ?
C1 C2 N2 117.8(2) . . ?
C1 C2 C3 109.1(2) . . ?
N2 C2 C3 133.1(2) . . ?
C12 C3 C4 117.9(3) . . ?
C12 C3 C2 137.0(3) . . ?
C4 C3 C2 105.0(2) . . ?
C9 C4 C5 124.7(3) . . ?
C9 C4 C3 124.4(3) . . ?
C5 C4 C3 110.9(2) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 C1 136.4(3) . . ?
C4 C5 C1 105.7(2) . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 122.8(3) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 116.7(3) . . ?
C4 C9 C10 116.5(3) . . ?
C8 C9 C10 126.9(3) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 122.9(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C3 C12 C11 118.6(3) . . ?
C3 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 N1 120.5(3) . . ?
C14 C13 N1 119.4(3) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 C19 121.2(3) . . ?
C13 C14 C19 120.2(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.8(3) . . ?
C17 C18 C22 119.5(3) . . ?
C13 C18 C22 121.7(3) . . ?
C21 C19 C14 111.4(3) . . ?
C21 C19 C20 110.5(3) . . ?
C14 C19 C20 113.5(3) . . ?
C21 C19 H19 107.0 . . ?
C14 C19 H19 107.0 . . ?
C20 C19 H19 107.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.4(4) . . ?
C24 C22 C18 112.7(3) . . ?
C23 C22 C18 111.3(3) . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C18 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 N2 120.1(3) . . ?
C30 C25 N2 120.3(3) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 C31 118.6(3) . . ?
C25 C26 C31 121.9(3) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 118.6(3) . . ?
C29 C30 C34 119.1(3) . . ?
C25 C30 C34 122.3(3) . . ?
C32 C31 C26 111.7(3) . . ?
C32 C31 C33 110.6(3) . . ?
C26 C31 C33 110.8(3) . . ?
C32 C31 H31 107.9 . . ?
C26 C31 H31 107.9 . . ?
C33 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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.7(3) . . ?
C30 C34 C35 112.8(3) . . ?
C36 C34 C35 108.6(3) . . ?
C30 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 N4 109.0(2) . . ?
N3 C37 H37 125.5 . . ?
N4 C37 H37 125.5 . . ?
C37 N3 C38 107.6(2) . . ?
C37 N3 C40 127.6(2) . . ?
C38 N3 C40 124.8(3) . . ?
C37 N4 C39 109.5(2) . . ?
C37 N4 C49 120.5(2) . . ?
C39 N4 C49 130.1(2) . . ?
C39 C38 N3 109.1(3) . . ?
C39 C38 H38 125.4 . . ?
N3 C38 H38 125.4 . . ?
C38 C39 N4 104.8(2) . . ?
C38 C39 Ga1 121.1(2) . . ?
N4 C39 Ga1 134.1(2) . . ?
C41 C40 C45 123.7(3) . . ?
C41 C40 N3 118.1(3) . . ?
C45 C40 N3 118.1(3) . . ?
C42 C41 C40 117.0(3) . . ?
C42 C41 C46 121.2(3) . . ?
C40 C41 C46 121.8(3) . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 C47 120.5(4) . . ?
C44 C43 C47 120.2(4) . . ?
C43 C44 C45 121.6(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C40 C45 C44 116.7(3) . . ?
C40 C45 C48 121.9(3) . . ?
C44 C45 C48 121.4(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 123.3(3) . . ?
C54 C49 N4 118.0(3) . . ?
C50 C49 N4 118.3(3) . . ?
C49 C50 C51 117.0(3) . . ?
C49 C50 C55 122.1(3) . . ?
C51 C50 C55 120.8(3) . . ?
C52 C51 C50 121.9(3) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 118.5(3) . . ?
C53 C52 C56 120.4(3) . . ?
C51 C52 C56 121.1(3) . . ?
C52 C53 C54 122.2(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C49 C54 C53 117.0(3) . . ?
C49 C54 C57 122.6(3) . . ?
C53 C54 C57 120.5(3) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C7S C2S C3S 117.7(3) . . ?
C7S C2S C1S 121.4(4) . . ?
C3S C2S C1S 120.9(4) . . ?
C4S C3S C2S 120.9(4) . . ?
C4S C3S H3S 119.6 . . ?
C2S C3S H3S 119.6 . . ?
C5S C4S C3S 120.5(4) . . ?
C5S C4S H4S 119.7 . . ?
C3S C4S H4S 119.7 . . ?
C4S C5S C6S 119.6(4) . . ?
C4S C5S H5S 120.2 . . ?
C6S C5S H5S 120.2 . . ?
C5S C6S C7S 120.0(4) . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C2S C7S C6S 121.3(3) . . ?
C2S C7S H7S 119.4 . . ?
C6S C7S H7S 119.4 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C7T 119.6(6) . . ?
C3T C2T C1T 120.4(6) . . ?
C7T C2T C1T 120.0(6) . . ?
C2T C3T C4T 119.1(6) . . ?
C2T C3T H3T 120.5 . . ?
C4T C3T H3T 120.5 . . ?
C3T C4T C5T 121.5(8) . . ?
C3T C4T H4T 119.2 . . ?
C5T C4T H4T 119.2 . . ?
C6T C5T C4T 119.0(8) . . ?
C6T C5T H5T 120.5 . . ?
C4T C5T H5T 120.5 . . ?
C7T C6T C5T 120.1(8) . . ?
C7T C6T H6T 119.9 . . ?
C5T C6T H6T 119.9 . . ?
C6T C7T C2T 120.7(7) . . ?
C6T C7T H7T 119.7 . . ?
C2T C7T H7T 119.7 . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_DW275UV_ether
_database_code_depnum_ccdc_archive 'CCDC 2025229'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [GaP(py){(NDipp)2C12H5}]2*2OEt2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H90 Ga2 N6 P2, 2(C4 H10 O)'
_chemical_formula_sum            'C90 H110 Ga2 N6 O2 P2'
_chemical_formula_weight         1509.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.2300(3)
_cell_length_b                   22.2691(4)
_cell_length_c                   15.9009(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.732(3)
_cell_angle_gamma                90
_cell_volume                     4022.83(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17657
_cell_measurement_theta_min      3.6850
_cell_measurement_theta_max      29.8310

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.761
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            58229
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.289
_diffrn_reflns_theta_max         30.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11317
_reflns_number_gt                8560
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+3.3566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11317
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.44785(2) 0.38819(2) 0.53815(2) 0.01600(6) Uani 1 1 d . . . . .
P1 P 0.43528(5) 0.47558(2) 0.45337(4) 0.02576(12) Uani 1 1 d . . . . .
N1 N 0.58241(13) 0.34764(7) 0.61974(10) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.38105(13) 0.31311(6) 0.48518(10) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.56286(15) 0.28677(8) 0.60084(12) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.46030(15) 0.26884(8) 0.53258(12) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.46070(16) 0.20299(8) 0.52601(12) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.56942(16) 0.18431(8) 0.59292(13) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.63552(16) 0.23426(8) 0.64124(12) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.74326(17) 0.22333(9) 0.70839(14) 0.0253(4) Uani 1 1 d . . . . .
H6 H 0.789186 0.255372 0.743354 0.030 Uiso 1 1 calc R U . . .
C7 C 0.78447(19) 0.16306(10) 0.72439(15) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.859610 0.155610 0.769848 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7205(2) 0.11555(9) 0.67713(15) 0.0310(5) Uani 1 1 d . . . . .
H8 H 0.751529 0.076025 0.689728 0.037 Uiso 1 1 calc R U . . .
C9 C 0.60707(18) 0.12515(8) 0.60884(14) 0.0246(4) Uani 1 1 d . . . . .
C10 C 0.5280(2) 0.08085(9) 0.55486(15) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.548417 0.039531 0.563307 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4230(2) 0.09785(9) 0.49113(16) 0.0330(5) Uani 1 1 d . . . . .
H11 H 0.371487 0.067587 0.455957 0.040 Uiso 1 1 calc R U . . .
C12 C 0.38677(18) 0.15911(9) 0.47482(14) 0.0257(4) Uani 1 1 d . . . . .
H12 H 0.313078 0.169334 0.429501 0.031 Uiso 1 1 calc R U . . .
C13 C 0.70212(15) 0.36560(8) 0.66780(12) 0.0188(4) Uani 1 1 d . . . . .
C14 C 0.78452(16) 0.36020(8) 0.62570(13) 0.0225(4) Uani 1 1 d . . . . .
C15 C 0.90252(17) 0.37253(9) 0.67706(15) 0.0286(4) Uani 1 1 d . . . . .
H15 H 0.959637 0.368787 0.650001 0.034 Uiso 1 1 calc R U . . .
C16 C 0.93752(18) 0.39006(10) 0.76645(15) 0.0326(5) Uani 1 1 d . . . . .
H16 H 1.018282 0.397682 0.800660 0.039 Uiso 1 1 calc R U . . .
C17 C 0.85526(18) 0.39651(10) 0.80598(15) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.879977 0.409588 0.867078 0.037 Uiso 1 1 calc R U . . .
C18 C 0.73652(17) 0.38425(8) 0.75832(13) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.74972(18) 0.34206(10) 0.52724(14) 0.0282(4) Uani 1 1 d . . . . .
H19 H 0.662513 0.335986 0.501719 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7785(3) 0.39219(11) 0.47334(17) 0.0440(6) Uani 1 1 d . . . . .
H20A H 0.742094 0.429699 0.481983 0.066 Uiso 1 1 calc R U . . .
H20B H 0.747924 0.381642 0.408930 0.066 Uiso 1 1 calc R U . . .
H20C H 0.864057 0.397430 0.494497 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8069(2) 0.28358(10) 0.51558(17) 0.0374(5) Uani 1 1 d . . . . .
H21A H 0.892624 0.287001 0.545151 0.056 Uiso 1 1 calc R U . . .
H21B H 0.786166 0.275470 0.450934 0.056 Uiso 1 1 calc R U . . .
H21C H 0.778834 0.250619 0.543135 0.056 Uiso 1 1 calc R U . . .
C22 C 0.64812(18) 0.38992(10) 0.80415(14) 0.0278(4) Uani 1 1 d . . . . .
H22 H 0.575208 0.368327 0.765299 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6146(3) 0.45467(12) 0.8092(2) 0.0526(7) Uani 1 1 d . . . . .
H23A H 0.683739 0.477114 0.848150 0.079 Uiso 1 1 calc R U . . .
H23B H 0.552683 0.456785 0.834300 0.079 Uiso 1 1 calc R U . . .
H23C H 0.585735 0.472166 0.748280 0.079 Uiso 1 1 calc R U . . .
C24 C 0.6897(2) 0.36057(12) 0.89716(17) 0.0445(6) Uani 1 1 d . . . . .
H24A H 0.714327 0.319203 0.892618 0.067 Uiso 1 1 calc R U . . .
H24B H 0.625256 0.360366 0.919748 0.067 Uiso 1 1 calc R U . . .
H24C H 0.756376 0.383237 0.939004 0.067 Uiso 1 1 calc R U . . .
C25 C 0.29299(15) 0.29953(8) 0.39847(12) 0.0174(3) Uani 1 1 d . . . . .
C26 C 0.31375(17) 0.31099(8) 0.31866(13) 0.0218(4) Uani 1 1 d . . . . .
C27 C 0.22437(19) 0.29897(10) 0.23543(14) 0.0302(5) Uani 1 1 d . . . . .
H27 H 0.237127 0.307091 0.181127 0.036 Uiso 1 1 calc R U . . .
C28 C 0.11742(19) 0.27542(10) 0.23057(14) 0.0314(5) Uani 1 1 d . . . . .
H28 H 0.057318 0.267838 0.173294 0.038 Uiso 1 1 calc R U . . .
C30 C 0.09824(17) 0.26299(9) 0.30888(14) 0.0262(4) Uani 1 1 d . . . . .
H30 H 0.025174 0.246153 0.305065 0.031 Uiso 1 1 calc R U . . .
C31 C 0.18447(16) 0.27474(8) 0.39370(13) 0.0202(4) Uani 1 1 d . . . . .
C32 C 0.43246(18) 0.33320(10) 0.32068(14) 0.0280(4) Uani 1 1 d . . . . .
H32 H 0.474034 0.352284 0.381080 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4225(3) 0.38035(12) 0.24853(19) 0.0480(7) Uani 1 1 d . . . . .
H33A H 0.392297 0.361538 0.188568 0.072 Uiso 1 1 calc R U . . .
H33B H 0.500365 0.397595 0.259563 0.072 Uiso 1 1 calc R U . . .
H33C H 0.368600 0.412205 0.251155 0.072 Uiso 1 1 calc R U . . .
C34 C 0.5073(2) 0.28040(12) 0.31276(19) 0.0430(6) Uani 1 1 d . . . . .
H34A H 0.514704 0.251192 0.360655 0.065 Uiso 1 1 calc R U . . .
H34B H 0.585641 0.294830 0.319005 0.065 Uiso 1 1 calc R U . . .
H34C H 0.469717 0.261229 0.253511 0.065 Uiso 1 1 calc R U . . .
C35 C 0.15873(17) 0.26392(9) 0.47875(13) 0.0242(4) Uani 1 1 d . . . . .
H35 H 0.235669 0.258982 0.530420 0.029 Uiso 1 1 calc R U . . .
C36 C 0.09749(19) 0.31921(10) 0.49775(15) 0.0329(5) Uani 1 1 d . . . . .
H36A H 0.145880 0.354868 0.501109 0.049 Uiso 1 1 calc R U . . .
H36B H 0.086790 0.313931 0.555414 0.049 Uiso 1 1 calc R U . . .
H36C H 0.020526 0.324273 0.448919 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0850(2) 0.20742(11) 0.47407(16) 0.0365(5) Uani 1 1 d . . . . .
H37A H 0.007454 0.212039 0.425833 0.055 Uiso 1 1 calc R U . . .
H37B H 0.075622 0.201678 0.532117 0.055 Uiso 1 1 calc R U . . .
H37C H 0.124970 0.172439 0.461263 0.055 Uiso 1 1 calc R U . . .
N3 N 0.35816(14) 0.40537(7) 0.62397(11) 0.0218(3) Uani 1 1 d . . . . .
C38 C 0.3174(2) 0.45949(10) 0.63391(16) 0.0367(5) Uani 1 1 d . . . . .
H38 H 0.330917 0.492369 0.600919 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2570(2) 0.46933(14) 0.6899(2) 0.0524(7) Uani 1 1 d . . . . .
H39 H 0.227873 0.508198 0.694643 0.063 Uiso 1 1 calc R U . . .
C40 C 0.2392(2) 0.42228(15) 0.73890(19) 0.0529(8) Uani 1 1 d . . . . .
H40 H 0.198076 0.428138 0.778554 0.063 Uiso 1 1 calc R U . . .
C41 C 0.2817(2) 0.36653(13) 0.72985(17) 0.0447(6) Uani 1 1 d . . . . .
H41 H 0.270594 0.333286 0.763281 0.054 Uiso 1 1 calc R U . . .
C42 C 0.34059(19) 0.35959(10) 0.67163(14) 0.0293(4) Uani 1 1 d . . . . .
H42 H 0.369640 0.320994 0.665165 0.035 Uiso 1 1 calc R U . . .
O1S O 1.0257(2) 0.53112(10) 0.77066(17) 0.0674(6) Uani 1 1 d . . . . .
C1S C 0.9560(3) 0.53003(15) 0.6103(3) 0.0858(13) Uani 1 1 d . . . . .
H1S1 H 1.020364 0.555869 0.609326 0.129 Uiso 1 1 calc R U . . .
H1S2 H 0.886395 0.536761 0.555319 0.129 Uiso 1 1 calc R U . . .
H1S3 H 0.980040 0.487876 0.613061 0.129 Uiso 1 1 calc R U . . .
C2S C 0.9272(3) 0.54467(15) 0.6915(4) 0.0916(15) Uani 1 1 d . . . . .
H2S1 H 0.907372 0.587798 0.690963 0.110 Uiso 1 1 calc R U . . .
H2S2 H 0.858334 0.520903 0.690433 0.110 Uiso 1 1 calc R U . . .
C3S C 1.0106(6) 0.5448(2) 0.8536(4) 0.130(2) Uani 1 1 d . . . . .
H3S1 H 0.933975 0.529034 0.851743 0.156 Uiso 1 1 calc R U . . .
H3S2 H 1.011252 0.588813 0.862256 0.156 Uiso 1 1 calc R U . . .
C4S C 1.1116(6) 0.5157(3) 0.9325(3) 0.163(3) Uani 1 1 d . . . . .
H4S1 H 1.111928 0.472283 0.922473 0.245 Uiso 1 1 calc R U . . .
H4S2 H 1.100265 0.523410 0.989386 0.245 Uiso 1 1 calc R U . . .
H4S3 H 1.186789 0.532885 0.935723 0.245 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9041(15) . ?
Ga1 N2 1.9138(14) . ?
Ga1 N3 2.0785(16) . ?
Ga1 P1 2.3399(5) . ?
P1 P1 2.0370(10) 3_666 ?
N1 C1 1.390(2) . ?
N1 C13 1.435(2) . ?
N2 C2 1.392(2) . ?
N2 C25 1.433(2) . ?
C1 C2 1.379(2) . ?
C1 C5 1.465(2) . ?
C2 C3 1.470(2) . ?
C3 C12 1.375(3) . ?
C3 C4 1.423(3) . ?
C4 C9 1.388(2) . ?
C4 C5 1.422(3) . ?
C5 C6 1.376(3) . ?
C6 C7 1.423(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.364(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(3) . ?
C10 C11 1.362(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.428(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.405(3) . ?
C13 C14 1.406(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.517(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(3) . ?
C19 C21 1.522(3) . ?
C19 C20 1.526(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.509(3) . ?
C22 C24 1.522(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(3) . ?
C25 C31 1.413(3) . ?
C26 C27 1.395(3) . ?
C26 C32 1.523(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C30 1.378(3) . ?
C28 H28 0.9500 . ?
C30 C31 1.395(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.517(3) . ?
C32 C34 1.524(3) . ?
C32 C33 1.527(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.528(3) . ?
C35 C37 1.533(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N3 C42 1.334(3) . ?
N3 C38 1.336(3) . ?
C38 C39 1.368(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.374(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1S C2S 1.415(5) . ?
O1S C3S 1.431(5) . ?
C1S C2S 1.494(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.539(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 90.35(6) . . ?
N1 Ga1 N3 99.96(6) . . ?
N2 Ga1 N3 101.93(6) . . ?
N1 Ga1 P1 130.00(5) . . ?
N2 Ga1 P1 123.15(5) . . ?
N3 Ga1 P1 106.68(5) . . ?
P1 P1 Ga1 99.04(3) 3_666 . ?
C1 N1 C13 116.54(14) . . ?
C1 N1 Ga1 106.20(11) . . ?
C13 N1 Ga1 133.22(12) . . ?
C2 N2 C25 119.75(14) . . ?
C2 N2 Ga1 106.39(11) . . ?
C25 N2 Ga1 130.85(12) . . ?
C2 C1 N1 119.07(15) . . ?
C2 C1 C5 109.95(15) . . ?
N1 C1 C5 130.97(16) . . ?
C1 C2 N2 117.98(15) . . ?
C1 C2 C3 108.58(15) . . ?
N2 C2 C3 133.45(16) . . ?
C12 C3 C4 117.54(17) . . ?
C12 C3 C2 137.08(18) . . ?
C4 C3 C2 105.38(15) . . ?
C9 C4 C5 124.08(18) . . ?
C9 C4 C3 124.68(18) . . ?
C5 C4 C3 111.24(16) . . ?
C6 C5 C4 118.07(17) . . ?
C6 C5 C1 137.08(18) . . ?
C4 C5 C1 104.85(15) . . ?
C5 C6 C7 118.65(19) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 122.69(19) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 120.06(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C10 116.22(18) . . ?
C4 C9 C8 116.41(18) . . ?
C10 C9 C8 127.36(18) . . ?
C11 C10 C9 119.90(18) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 122.95(19) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C3 C12 C11 118.68(19) . . ?
C3 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C18 C13 C14 121.17(17) . . ?
C18 C13 N1 119.19(16) . . ?
C14 C13 N1 119.49(16) . . ?
C15 C14 C13 118.17(18) . . ?
C15 C14 C19 119.33(18) . . ?
C13 C14 C19 122.50(17) . . ?
C16 C15 C14 121.11(19) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.95(19) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.14(19) . . ?
C17 C18 C22 120.47(18) . . ?
C13 C18 C22 121.38(17) . . ?
C14 C19 C21 112.81(18) . . ?
C14 C19 C20 110.48(18) . . ?
C21 C19 C20 110.21(18) . . ?
C14 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 111.14(19) . . ?
C23 C22 C24 111.0(2) . . ?
C18 C22 C24 112.96(18) . . ?
C23 C22 H22 107.1 . . ?
C18 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C31 120.13(17) . . ?
C26 C25 N2 120.50(16) . . ?
C31 C25 N2 119.37(16) . . ?
C27 C26 C25 118.77(18) . . ?
C27 C26 C32 119.23(17) . . ?
C25 C26 C32 121.94(17) . . ?
C28 C27 C26 121.19(19) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C30 C28 C27 119.94(19) . . ?
C30 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C30 C31 121.01(19) . . ?
C28 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C25 118.94(17) . . ?
C30 C31 C35 119.99(17) . . ?
C25 C31 C35 120.99(16) . . ?
C26 C32 C34 110.18(17) . . ?
C26 C32 C33 113.43(19) . . ?
C34 C32 C33 110.59(19) . . ?
C26 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 109.08(16) . . ?
C31 C35 C37 113.54(17) . . ?
C36 C35 C37 110.39(18) . . ?
C31 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 N3 C38 118.47(19) . . ?
C42 N3 Ga1 117.86(14) . . ?
C38 N3 Ga1 123.67(15) . . ?
N3 C38 C39 122.4(2) . . ?
N3 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 119.0(2) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 119.0(2) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C40 C41 C42 119.0(2) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N3 C42 C41 122.1(2) . . ?
N3 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C2S O1S C3S 114.6(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 109.1(3) . . ?
O1S C2S H2S1 109.9 . . ?
C1S C2S H2S1 109.9 . . ?
O1S C2S H2S2 109.9 . . ?
C1S C2S H2S2 109.9 . . ?
H2S1 C2S H2S2 108.3 . . ?
O1S C3S C4S 108.8(4) . . ?
O1S C3S H3S1 109.9 . . ?
C4S C3S H3S1 109.9 . . ?
O1S C3S H3S2 109.9 . . ?
C4S C3S H3S2 109.9 . . ?
H3S1 C3S H3S2 108.3 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_DW437B
_database_code_depnum_ccdc_archive 'CCDC 2025232'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 {[(NDipp)C(CH3)]2CH}GaPGa[(NDipp)2C12H5]*2tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H86 Ga2 N5 P, 2(C7 H8)'
_chemical_formula_sum            'C84 H102 Ga2 N5 P'
_chemical_formula_weight         1352.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   27.3275(2)
_cell_length_b                   17.6404(2)
_cell_length_c                   31.0011(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14944.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25613
_cell_measurement_theta_min      2.8520
_cell_measurement_theta_max      76.4630

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             5744
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.432
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            136257
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.851
_diffrn_reflns_theta_max         77.479
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15813
_reflns_number_gt                12077
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+11.7582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15813
_refine_ls_number_parameters     827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33655(2) 0.15145(2) 0.26036(2) 0.02382(7) Uani 1 1 d . . . . .
Ga2 Ga 0.31819(2) 0.23927(2) 0.36689(2) 0.02338(7) Uani 1 1 d . . . . .
N1 N 0.30045(7) 0.16465(11) 0.20811(6) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.38167(7) 0.09123(11) 0.22945(6) 0.0258(4) Uani 1 1 d . . . . .
N3 N 0.28153(7) 0.22767(10) 0.42100(6) 0.0268(4) Uani 1 1 d . . . . .
N4 N 0.37357(7) 0.29274(11) 0.39353(6) 0.0268(4) Uani 1 1 d . . . . .
N5 N 0.28212(7) 0.32989(10) 0.33876(6) 0.0262(4) Uani 1 1 d . . . . .
P1 P 0.32011(3) 0.13259(3) 0.32925(2) 0.03296(14) Uani 1 1 d . . . . .
C1 C 0.32279(8) 0.12033(13) 0.17663(7) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.36491(8) 0.08204(13) 0.18767(7) 0.0271(5) Uani 1 1 d . . . . .
C3 C 0.37843(9) 0.03055(14) 0.15264(8) 0.0299(5) Uani 1 1 d . . . . .
C4 C 0.34125(9) 0.03963(14) 0.12093(8) 0.0316(5) Uani 1 1 d . . . . .
C5 C 0.30600(9) 0.09516(13) 0.13414(8) 0.0301(5) Uani 1 1 d . . . . .
C6 C 0.26645(10) 0.10722(15) 0.10756(8) 0.0370(6) Uani 1 1 d . . . . .
H6 H 0.242323 0.143876 0.114762 0.044 Uiso 1 1 calc R U . . .
C7 C 0.26237(11) 0.06359(17) 0.06897(9) 0.0456(7) Uani 1 1 d . . . . .
H7 H 0.234883 0.071772 0.050799 0.055 Uiso 1 1 calc R U . . .
C8 C 0.29617(12) 0.01062(17) 0.05696(8) 0.0448(7) Uani 1 1 d . . . . .
H8 H 0.291832 -0.017205 0.031002 0.054 Uiso 1 1 calc R U . . .
C9 C 0.33797(10) -0.00292(15) 0.08340(8) 0.0374(6) Uani 1 1 d . . . . .
C10 C 0.37553(11) -0.05785(16) 0.07667(9) 0.0431(6) Uani 1 1 d . . . . .
H10 H 0.375045 -0.088764 0.051583 0.052 Uiso 1 1 calc R U . . .
C11 C 0.41223(11) -0.06606(16) 0.10629(9) 0.0424(6) Uani 1 1 d . . . . .
H11 H 0.437250 -0.102240 0.100923 0.051 Uiso 1 1 calc R U . . .
C12 C 0.41434(9) -0.02238(14) 0.14487(8) 0.0350(5) Uani 1 1 d . . . . .
H12 H 0.440168 -0.029679 0.164960 0.042 Uiso 1 1 calc R U . . .
C13 C 0.26184(8) 0.21437(13) 0.19480(7) 0.0282(5) Uani 1 1 d . . . . .
C14 C 0.21327(9) 0.19810(14) 0.20711(8) 0.0322(5) Uani 1 1 d . . . . .
C15 C 0.17653(10) 0.24675(17) 0.19272(10) 0.0460(7) Uani 1 1 d . . . . .
H15 H 0.143585 0.236675 0.200637 0.055 Uiso 1 1 calc R U . . .
C16 C 0.18658(12) 0.30916(18) 0.16731(10) 0.0530(8) Uani 1 1 d . . . . .
H16 H 0.160836 0.341429 0.157977 0.064 Uiso 1 1 calc R U . . .
C17 C 0.23388(12) 0.32413(16) 0.15569(9) 0.0475(7) Uani 1 1 d . . . . .
H17 H 0.240636 0.367213 0.138299 0.057 Uiso 1 1 calc R U . . .
C18 C 0.27238(10) 0.27775(14) 0.16872(8) 0.0345(5) Uani 1 1 d . . . . .
C19 C 0.20135(9) 0.12898(15) 0.23408(9) 0.0355(5) Uani 1 1 d . . . . .
H19 H 0.224527 0.127785 0.259033 0.043 Uiso 1 1 calc R U . . .
C20 C 0.14915(11) 0.1312(2) 0.25212(11) 0.0540(8) Uani 1 1 d . . . . .
H20A H 0.143578 0.179811 0.266574 0.081 Uiso 1 1 calc R U . . .
H20B H 0.144806 0.089787 0.272865 0.081 Uiso 1 1 calc R U . . .
H20C H 0.125677 0.125287 0.228453 0.081 Uiso 1 1 calc R U . . .
C21 C 0.20786(11) 0.05524(16) 0.20854(9) 0.0437(6) Uani 1 1 d . . . . .
H21A H 0.187180 0.056634 0.182731 0.065 Uiso 1 1 calc R U . . .
H21B H 0.198365 0.012079 0.226604 0.065 Uiso 1 1 calc R U . . .
H21C H 0.242205 0.049860 0.199973 0.065 Uiso 1 1 calc R U . . .
C22 C 0.32405(11) 0.29745(16) 0.15541(9) 0.0422(6) Uani 1 1 d . . . . .
H22 H 0.344523 0.250678 0.157915 0.051 Uiso 1 1 calc R U . . .
C23 C 0.34554(15) 0.3571(3) 0.18449(15) 0.0821(13) Uani 1 1 d . . . . .
H23A H 0.326065 0.403568 0.182400 0.123 Uiso 1 1 calc R U . . .
H23B H 0.379295 0.367648 0.175669 0.123 Uiso 1 1 calc R U . . .
H23C H 0.345270 0.338817 0.214348 0.123 Uiso 1 1 calc R U . . .
C24 C 0.32687(18) 0.3254(4) 0.10900(13) 0.110(2) Uani 1 1 d . . . . .
H24A H 0.311968 0.375767 0.106957 0.165 Uiso 1 1 calc R U . . .
H24B H 0.309262 0.290095 0.090146 0.165 Uiso 1 1 calc R U . . .
H24C H 0.361211 0.328203 0.100024 0.165 Uiso 1 1 calc R U . . .
C25 C 0.43008(8) 0.06888(13) 0.24189(7) 0.0276(5) Uani 1 1 d . . . . .
C26 C 0.43689(8) 0.00351(14) 0.26681(8) 0.0311(5) Uani 1 1 d . . . . .
C28 C 0.48407(9) -0.01398(16) 0.28118(9) 0.0399(6) Uani 1 1 d . . . . .
H28 H 0.489357 -0.058521 0.297760 0.048 Uiso 1 1 calc R U . . .
C29 C 0.52322(9) 0.03304(17) 0.27147(9) 0.0431(6) Uani 1 1 d . . . . .
H29 H 0.554920 0.021449 0.282187 0.052 Uiso 1 1 calc R U . . .
C30 C 0.51628(9) 0.09622(16) 0.24644(9) 0.0396(6) Uani 1 1 d . . . . .
H30 H 0.543429 0.127755 0.239762 0.048 Uiso 1 1 calc R U . . .
C31 C 0.46990(9) 0.11507(14) 0.23056(8) 0.0319(5) Uani 1 1 d . . . . .
C32 C 0.39470(9) -0.04927(15) 0.27789(9) 0.0356(5) Uani 1 1 d . . . . .
H32 H 0.364004 -0.025295 0.266842 0.043 Uiso 1 1 calc R U . . .
C33 C 0.38881(11) -0.05956(17) 0.32622(9) 0.0472(7) Uani 1 1 d . . . . .
H33A H 0.417535 -0.085876 0.337797 0.071 Uiso 1 1 calc R U . . .
H33B H 0.359391 -0.089639 0.332030 0.071 Uiso 1 1 calc R U . . .
H33C H 0.385709 -0.009824 0.340027 0.071 Uiso 1 1 calc R U . . .
C35 C 0.40019(13) -0.12552(18) 0.25543(11) 0.0567(8) Uani 1 1 d . . . . .
H35A H 0.403059 -0.117605 0.224240 0.085 Uiso 1 1 calc R U . . .
H35B H 0.371411 -0.156933 0.261466 0.085 Uiso 1 1 calc R U . . .
H35C H 0.429614 -0.151119 0.266111 0.085 Uiso 1 1 calc R U . . .
C36 C 0.46331(10) 0.18609(15) 0.20366(9) 0.0399(6) Uani 1 1 d . . . . .
H36 H 0.431562 0.181604 0.187819 0.048 Uiso 1 1 calc R U . . .
C37 C 0.46041(15) 0.25533(18) 0.23248(13) 0.0661(10) Uani 1 1 d . . . . .
H37A H 0.433821 0.248797 0.253357 0.099 Uiso 1 1 calc R U . . .
H37B H 0.454083 0.300363 0.214823 0.099 Uiso 1 1 calc R U . . .
H37C H 0.491461 0.261617 0.247885 0.099 Uiso 1 1 calc R U . . .
C38 C 0.50419(13) 0.1970(2) 0.17010(12) 0.0630(9) Uani 1 1 d . . . . .
H38A H 0.535370 0.205611 0.184936 0.095 Uiso 1 1 calc R U . . .
H38B H 0.496550 0.240839 0.151891 0.095 Uiso 1 1 calc R U . . .
H38C H 0.506705 0.151495 0.152101 0.095 Uiso 1 1 calc R U . . .
C39 C 0.28842(9) 0.27366(13) 0.45467(8) 0.0312(5) Uani 1 1 d . . . . .
C40 C 0.32757(9) 0.32493(13) 0.45762(8) 0.0324(5) Uani 1 1 d . . . . .
H40 H 0.325455 0.361685 0.479942 0.039 Uiso 1 1 calc R U . . .
C41 C 0.36946(9) 0.32830(13) 0.43150(8) 0.0302(5) Uani 1 1 d . . . . .
C42 C 0.25325(11) 0.27187(16) 0.49231(8) 0.0426(6) Uani 1 1 d . . . . .
H42A H 0.223044 0.298429 0.484440 0.064 Uiso 1 1 calc R U . . .
H42B H 0.268254 0.296902 0.517241 0.064 Uiso 1 1 calc R U . . .
H42C H 0.245662 0.219128 0.499643 0.064 Uiso 1 1 calc R U . . .
C43 C 0.41201(10) 0.37432(14) 0.44867(9) 0.0373(6) Uani 1 1 d . . . . .
H43A H 0.440990 0.341859 0.451003 0.056 Uiso 1 1 calc R U . . .
H43B H 0.403676 0.394502 0.477186 0.056 Uiso 1 1 calc R U . . .
H43C H 0.418884 0.416358 0.428912 0.056 Uiso 1 1 calc R U . . .
C44 C 0.24648(9) 0.16647(13) 0.42537(7) 0.0286(5) Uani 1 1 d . . . . .
C45 C 0.26317(9) 0.09556(14) 0.44048(7) 0.0309(5) Uani 1 1 d . . . . .
C46 C 0.22873(10) 0.03770(14) 0.44530(8) 0.0360(6) Uani 1 1 d . . . . .
H46 H 0.239188 -0.010471 0.455428 0.043 Uiso 1 1 calc R U . . .
C47 C 0.18002(10) 0.04857(15) 0.43577(9) 0.0393(6) Uani 1 1 d . . . . .
H47 H 0.157209 0.008535 0.439736 0.047 Uiso 1 1 calc R U . . .
C48 C 0.16450(10) 0.11816(15) 0.42038(9) 0.0382(6) Uani 1 1 d . . . . .
H48 H 0.130906 0.125369 0.413642 0.046 Uiso 1 1 calc R U . . .
C49 C 0.19730(9) 0.17799(14) 0.41456(8) 0.0320(5) Uani 1 1 d . . . . .
C50 C 0.31641(10) 0.08188(15) 0.45232(8) 0.0371(6) Uani 1 1 d . . . . .
H50 H 0.336540 0.120236 0.436521 0.045 Uiso 1 1 calc R U . . .
C51 C 0.33459(13) 0.00350(19) 0.43895(11) 0.0575(8) Uani 1 1 d . . . . .
H51A H 0.317956 -0.035284 0.456187 0.086 Uiso 1 1 calc R U . . .
H51B H 0.369970 0.000211 0.443751 0.086 Uiso 1 1 calc R U . . .
H51C H 0.327508 -0.004747 0.408313 0.086 Uiso 1 1 calc R U . . .
C52 C 0.32482(12) 0.0941(2) 0.50055(10) 0.0561(8) Uani 1 1 d . . . . .
H52A H 0.315803 0.146140 0.508268 0.084 Uiso 1 1 calc R U . . .
H52B H 0.359422 0.085631 0.507325 0.084 Uiso 1 1 calc R U . . .
H52C H 0.304644 0.058409 0.516982 0.084 Uiso 1 1 calc R U . . .
C53 C 0.17912(9) 0.25094(15) 0.39453(9) 0.0376(6) Uani 1 1 d . . . . .
H53 H 0.206597 0.288365 0.395072 0.045 Uiso 1 1 calc R U . . .
C54 C 0.16597(11) 0.23572(18) 0.34735(10) 0.0487(7) Uani 1 1 d . . . . .
H54A H 0.193655 0.211191 0.332898 0.073 Uiso 1 1 calc R U . . .
H54B H 0.158533 0.283784 0.332920 0.073 Uiso 1 1 calc R U . . .
H54C H 0.137299 0.202430 0.346016 0.073 Uiso 1 1 calc R U . . .
C55 C 0.13565(12) 0.28588(18) 0.41870(11) 0.0536(8) Uani 1 1 d . . . . .
H55A H 0.107673 0.251204 0.417398 0.080 Uiso 1 1 calc R U . . .
H55B H 0.126799 0.334250 0.405253 0.080 Uiso 1 1 calc R U . . .
H55C H 0.144709 0.294508 0.448890 0.080 Uiso 1 1 calc R U . . .
C56 C 0.42141(8) 0.29318(14) 0.37255(8) 0.0299(5) Uani 1 1 d . . . . .
C57 C 0.45223(9) 0.23017(14) 0.37841(9) 0.0346(5) Uani 1 1 d . . . . .
C58 C 0.49886(10) 0.23303(17) 0.35976(10) 0.0450(7) Uani 1 1 d . . . . .
H58 H 0.520639 0.191581 0.363568 0.054 Uiso 1 1 calc R U . . .
C59 C 0.51368(10) 0.29468(19) 0.33607(11) 0.0501(7) Uani 1 1 d . . . . .
H59 H 0.545653 0.295779 0.324046 0.060 Uiso 1 1 calc R U . . .
C60 C 0.48233(10) 0.35520(17) 0.32959(10) 0.0446(7) Uani 1 1 d . . . . .
H60 H 0.492698 0.396902 0.312491 0.054 Uiso 1 1 calc R U . . .
C62 C 0.43574(9) 0.35577(14) 0.34784(8) 0.0341(5) Uani 1 1 d . . . . .
C63 C 0.43667(10) 0.16109(15) 0.40387(9) 0.0380(6) Uani 1 1 d . . . . .
H63 H 0.400295 0.156750 0.401395 0.046 Uiso 1 1 calc R U . . .
C66 C 0.45879(13) 0.08769(17) 0.38641(12) 0.0575(8) Uani 1 1 d . . . . .
H66A H 0.453419 0.084880 0.355199 0.086 Uiso 1 1 calc R U . . .
H66B H 0.443144 0.044217 0.400448 0.086 Uiso 1 1 calc R U . . .
H66C H 0.494002 0.086910 0.392398 0.086 Uiso 1 1 calc R U . . .
C67 C 0.44895(15) 0.16932(19) 0.45146(11) 0.0609(9) Uani 1 1 d . . . . .
H67A H 0.484101 0.178697 0.454749 0.091 Uiso 1 1 calc R U . . .
H67B H 0.440114 0.122616 0.466706 0.091 Uiso 1 1 calc R U . . .
H67C H 0.430555 0.211955 0.463622 0.091 Uiso 1 1 calc R U . . .
C68 C 0.40199(9) 0.42184(14) 0.33905(8) 0.0353(5) Uani 1 1 d . . . . .
H68 H 0.373728 0.418061 0.359429 0.042 Uiso 1 1 calc R U . . .
C69 C 0.38189(10) 0.41505(17) 0.29298(9) 0.0431(6) Uani 1 1 d . . . . .
H69A H 0.408284 0.424464 0.272264 0.065 Uiso 1 1 calc R U . . .
H69B H 0.355791 0.452400 0.288726 0.065 Uiso 1 1 calc R U . . .
H69C H 0.368768 0.363936 0.288549 0.065 Uiso 1 1 calc R U . . .
C70 C 0.42630(11) 0.49947(16) 0.34589(10) 0.0465(7) Uani 1 1 d . . . . .
H70A H 0.440078 0.501972 0.375040 0.070 Uiso 1 1 calc R U . . .
H70B H 0.401833 0.539603 0.342332 0.070 Uiso 1 1 calc R U . . .
H70C H 0.452491 0.506345 0.324652 0.070 Uiso 1 1 calc R U . . .
C71 C 0.27703(9) 0.39768(13) 0.35849(8) 0.0302(5) Uani 1 1 d . . . . .
H71 H 0.288673 0.403332 0.387188 0.036 Uiso 1 1 calc R U . . .
C72 C 0.25553(9) 0.45899(14) 0.33843(8) 0.0337(5) Uani 1 1 d . . . . .
H72 H 0.252416 0.506100 0.353019 0.040 Uiso 1 1 calc R U . . .
C73 C 0.23852(9) 0.45056(14) 0.29648(8) 0.0341(5) Uani 1 1 d . . . . .
H73 H 0.224069 0.492202 0.281807 0.041 Uiso 1 1 calc R U . . .
C74 C 0.24281(9) 0.38103(14) 0.27627(8) 0.0321(5) Uani 1 1 d . . . . .
H74 H 0.230937 0.373890 0.247760 0.038 Uiso 1 1 calc R U . . .
C75 C 0.26472(8) 0.32210(13) 0.29841(7) 0.0289(5) Uani 1 1 d . . . . .
H75 H 0.267605 0.274239 0.284594 0.035 Uiso 1 1 calc R U . . .
C1S C 0.5745(2) 0.7292(4) 0.4316(2) 0.133(2) Uani 1 1 d . . . . .
H1S1 H 0.563021 0.781643 0.429493 0.200 Uiso 1 1 calc R U . . .
H1S2 H 0.586753 0.712508 0.403424 0.200 Uiso 1 1 calc R U . . .
H1S3 H 0.600952 0.726104 0.452904 0.200 Uiso 1 1 calc R U . . .
C2S C 0.53364(11) 0.67973(15) 0.44511(9) 0.0751(11) Uani 1 1 d G . . . .
C3S C 0.49387(12) 0.71038(15) 0.46547(10) 0.0893(15) Uani 1 1 d G . . . .
H3S H 0.491789 0.763659 0.469552 0.107 Uiso 1 1 calc R U . . .
C4S C 0.45709(11) 0.66431(19) 0.47994(9) 0.0900(15) Uani 1 1 d G . . . .
H4S H 0.429477 0.685598 0.494080 0.108 Uiso 1 1 calc R U . . .
C5S C 0.46008(9) 0.58758(18) 0.47406(9) 0.0799(12) Uani 1 1 d G . . . .
H5S H 0.434548 0.555592 0.484114 0.096 Uiso 1 1 calc R U . . .
C6S C 0.49986(9) 0.55692(15) 0.45371(8) 0.0650(9) Uani 1 1 d G . . . .
H6S H 0.501936 0.503646 0.449624 0.078 Uiso 1 1 calc R U . . .
C7S C 0.53663(9) 0.60299(15) 0.43923(8) 0.0643(9) Uani 1 1 d G . . . .
H7S H 0.564246 0.581707 0.425092 0.077 Uiso 1 1 calc R U . . .
C1T C 0.3701(3) 0.7848(7) 0.5660(3) 0.225(5) Uani 1 1 d . . . . .
H1T1 H 0.394807 0.752587 0.579774 0.338 Uiso 1 1 calc R U . . .
H1T2 H 0.364076 0.766842 0.536586 0.338 Uiso 1 1 calc R U . . .
H1T3 H 0.339611 0.782480 0.582635 0.338 Uiso 1 1 calc R U . . .
C2T C 0.38679(15) 0.8592(3) 0.56475(17) 0.124(2) Uani 1 1 d G . . . .
C3T C 0.38304(16) 0.8990(4) 0.60308(14) 0.148(3) Uani 1 1 d G . . . .
H3T H 0.366611 0.877126 0.627043 0.177 Uiso 1 1 calc R U . . .
C4T C 0.40323(19) 0.9707(4) 0.6065(2) 0.171(4) Uani 1 1 d G . . . .
H4T H 0.400651 0.998081 0.632790 0.205 Uiso 1 1 calc R U . . .
C5T C 0.42717(18) 1.0026(3) 0.5716(3) 0.232(6) Uani 1 1 d G . . . .
H5T H 0.441019 1.051852 0.573897 0.279 Uiso 1 1 calc R U . . .
C6T C 0.43092(16) 0.9628(4) 0.5332(2) 0.137(3) Uani 1 1 d G . . . .
H6T H 0.447347 0.984665 0.509263 0.164 Uiso 1 1 calc R U . . .
C7T C 0.41073(16) 0.8911(4) 0.52982(13) 0.111(2) Uani 1 1 d G . . . .
H7T H 0.413305 0.863713 0.503516 0.133 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.8888(18) . ?
Ga1 N1 1.9109(18) . ?
Ga1 P1 2.2074(7) . ?
Ga2 N3 1.9645(19) . ?
Ga2 N4 1.9652(19) . ?
Ga2 N5 2.0708(19) . ?
Ga2 P1 2.2149(6) . ?
N1 C1 1.392(3) . ?
N1 C13 1.433(3) . ?
N2 C2 1.383(3) . ?
N2 C25 1.433(3) . ?
N3 C39 1.335(3) . ?
N3 C44 1.450(3) . ?
N4 C41 1.339(3) . ?
N4 C56 1.460(3) . ?
N5 C75 1.345(3) . ?
N5 C71 1.350(3) . ?
C1 C2 1.378(3) . ?
C1 C5 1.464(3) . ?
C2 C3 1.463(3) . ?
C3 C12 1.376(3) . ?
C3 C4 1.423(3) . ?
C4 C9 1.387(3) . ?
C4 C5 1.434(3) . ?
C5 C6 1.376(3) . ?
C6 C7 1.427(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(4) . ?
C10 C11 1.367(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.409(3) . ?
C13 C14 1.411(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.514(4) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.512(4) . ?
C19 C20 1.533(4) . ?
C19 C21 1.533(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.505(4) . ?
C22 C24 1.523(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.400(3) . ?
C25 C31 1.404(3) . ?
C26 C28 1.399(3) . ?
C26 C32 1.521(3) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(3) . ?
C30 H30 0.9500 . ?
C31 C36 1.516(4) . ?
C32 C33 1.518(4) . ?
C32 C35 1.522(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.515(4) . ?
C36 C38 1.539(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.404(3) . ?
C39 C42 1.512(3) . ?
C40 C41 1.403(4) . ?
C40 H40 0.9500 . ?
C41 C43 1.515(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.400(3) . ?
C44 C45 1.412(3) . ?
C45 C46 1.396(3) . ?
C45 C50 1.520(4) . ?
C46 C47 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(3) . ?
C48 H48 0.9500 . ?
C49 C53 1.513(3) . ?
C50 C51 1.527(4) . ?
C50 C52 1.528(4) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.530(4) . ?
C53 C55 1.534(4) . ?
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 C62 1.400(3) . ?
C56 C57 1.406(3) . ?
C57 C58 1.400(4) . ?
C57 C63 1.513(4) . ?
C58 C59 1.374(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(4) . ?
C59 H59 0.9500 . ?
C60 C62 1.393(4) . ?
C60 H60 0.9500 . ?
C62 C68 1.511(4) . ?
C63 C67 1.520(4) . ?
C63 C66 1.528(4) . ?
C63 H63 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.535(4) . ?
C68 C70 1.537(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.379(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.389(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C1S C2S 1.478(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.3682(16) . ?
C2S C7S 1.3683(16) . ?
C3S C4S 1.3682(16) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3682(16) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3682(16) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3682(16) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.390(11) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.384(3) . ?
C2T C7T 1.384(3) . ?
C3T C4T 1.384(3) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.385(3) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.384(3) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.384(3) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 88.59(8) . . ?
N2 Ga1 P1 122.61(6) . . ?
N1 Ga1 P1 137.17(6) . . ?
N3 Ga2 N4 94.81(8) . . ?
N3 Ga2 N5 101.38(8) . . ?
N4 Ga2 N5 99.97(8) . . ?
N3 Ga2 P1 111.93(6) . . ?
N4 Ga2 P1 127.66(6) . . ?
N5 Ga2 P1 116.44(6) . . ?
C1 N1 C13 117.71(18) . . ?
C1 N1 Ga1 107.43(14) . . ?
C13 N1 Ga1 134.35(15) . . ?
C2 N2 C25 121.69(18) . . ?
C2 N2 Ga1 108.96(14) . . ?
C25 N2 Ga1 128.37(15) . . ?
C39 N3 C44 118.21(19) . . ?
C39 N3 Ga2 122.16(16) . . ?
C44 N3 Ga2 119.62(14) . . ?
C41 N4 C56 117.68(19) . . ?
C41 N4 Ga2 121.99(16) . . ?
C56 N4 Ga2 120.32(15) . . ?
C75 N5 C71 118.4(2) . . ?
C75 N5 Ga2 118.76(15) . . ?
C71 N5 Ga2 122.80(16) . . ?
Ga1 P1 Ga2 112.74(3) . . ?
C2 C1 N1 117.9(2) . . ?
C2 C1 C5 109.7(2) . . ?
N1 C1 C5 131.6(2) . . ?
C1 C2 N2 116.9(2) . . ?
C1 C2 C3 109.3(2) . . ?
N2 C2 C3 133.2(2) . . ?
C12 C3 C4 117.7(2) . . ?
C12 C3 C2 137.0(2) . . ?
C4 C3 C2 105.2(2) . . ?
C9 C4 C3 124.4(2) . . ?
C9 C4 C5 124.5(2) . . ?
C3 C4 C5 111.1(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C1 137.6(2) . . ?
C4 C5 C1 104.7(2) . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 116.3(2) . . ?
C4 C9 C10 116.3(2) . . ?
C8 C9 C10 127.3(2) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C3 C12 C11 119.0(2) . . ?
C3 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C18 C13 C14 120.6(2) . . ?
C18 C13 N1 120.0(2) . . ?
C14 C13 N1 119.4(2) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C19 121.2(2) . . ?
C13 C14 C19 121.0(2) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C22 119.4(2) . . ?
C13 C18 C22 122.0(2) . . ?
C14 C19 C20 112.4(2) . . ?
C14 C19 C21 111.9(2) . . ?
C20 C19 C21 108.5(2) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 111.2(3) . . ?
C23 C22 C24 108.7(3) . . ?
C18 C22 C24 112.3(3) . . ?
C23 C22 H22 108.2 . . ?
C18 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C31 120.8(2) . . ?
C26 C25 N2 119.8(2) . . ?
C31 C25 N2 119.2(2) . . ?
C28 C26 C25 118.7(2) . . ?
C28 C26 C32 119.5(2) . . ?
C25 C26 C32 121.9(2) . . ?
C29 C28 C26 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C26 C28 H28 119.7 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.1(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C25 118.4(2) . . ?
C30 C31 C36 119.8(2) . . ?
C25 C31 C36 121.7(2) . . ?
C33 C32 C26 112.1(2) . . ?
C33 C32 C35 110.9(2) . . ?
C26 C32 C35 111.3(2) . . ?
C33 C32 H32 107.4 . . ?
C26 C32 H32 107.4 . . ?
C35 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C31 110.4(3) . . ?
C37 C36 C38 109.6(3) . . ?
C31 C36 C38 112.9(2) . . ?
C37 C36 H36 107.9 . . ?
C31 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 123.4(2) . . ?
N3 C39 C42 120.1(2) . . ?
C40 C39 C42 116.6(2) . . ?
C41 C40 C39 127.7(2) . . ?
C41 C40 H40 116.2 . . ?
C39 C40 H40 116.2 . . ?
N4 C41 C40 123.8(2) . . ?
N4 C41 C43 119.7(2) . . ?
C40 C41 C43 116.5(2) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 121.2(2) . . ?
C49 C44 N3 120.3(2) . . ?
C45 C44 N3 118.5(2) . . ?
C46 C45 C44 117.7(2) . . ?
C46 C45 C50 120.2(2) . . ?
C44 C45 C50 122.0(2) . . ?
C47 C46 C45 121.8(2) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 119.6(2) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C44 118.4(2) . . ?
C48 C49 C53 119.0(2) . . ?
C44 C49 C53 122.5(2) . . ?
C45 C50 C51 112.9(2) . . ?
C45 C50 C52 111.0(2) . . ?
C51 C50 C52 110.2(2) . . ?
C45 C50 H50 107.5 . . ?
C51 C50 H50 107.5 . . ?
C52 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 C54 108.7(2) . . ?
C49 C53 C55 113.3(2) . . ?
C54 C53 C55 110.8(2) . . ?
C49 C53 H53 107.9 . . ?
C54 C53 H53 107.9 . . ?
C55 C53 H53 107.9 . . ?
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 . . ?
C62 C56 C57 121.8(2) . . ?
C62 C56 N4 119.9(2) . . ?
C57 C56 N4 118.3(2) . . ?
C58 C57 C56 117.6(2) . . ?
C58 C57 C63 120.0(2) . . ?
C56 C57 C63 122.4(2) . . ?
C59 C58 C57 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 120.4(3) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C62 120.8(3) . . ?
C59 C60 H60 119.6 . . ?
C62 C60 H60 119.6 . . ?
C60 C62 C56 118.2(2) . . ?
C60 C62 C68 119.3(2) . . ?
C56 C62 C68 122.4(2) . . ?
C57 C63 C67 111.6(2) . . ?
C57 C63 C66 112.7(2) . . ?
C67 C63 C66 109.7(3) . . ?
C57 C63 H63 107.5 . . ?
C67 C63 H63 107.5 . . ?
C66 C63 H63 107.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 C69 109.0(2) . . ?
C62 C68 C70 113.5(2) . . ?
C69 C68 C70 110.6(2) . . ?
C62 C68 H68 107.8 . . ?
C69 C68 H68 107.8 . . ?
C70 C68 H68 107.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 C72 122.3(2) . . ?
N5 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C73 118.7(2) . . ?
C71 C72 H72 120.6 . . ?
C73 C72 H72 120.6 . . ?
C74 C73 C72 119.4(2) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C75 C74 C73 118.6(2) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
N5 C75 C74 122.5(2) . . ?
N5 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 119.9(4) . . ?
C7S C2S C1S 120.0(4) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C7T 120.0 . . ?
C3T C2T C1T 115.5(6) . . ?
C7T C2T C1T 124.1(6) . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C6T C7T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C6T C7T C2T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C2T C7T H7T 120.0 . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_DW296_SQUEEZE
_database_code_depnum_ccdc_archive 'CCDC 2025231'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 Ga(PPMe3)(Me2IPr)[(NDipp)2C12H5]*0.66OEt2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H69 Ga N4 P, 0.66(C4 H10)'
_chemical_formula_sum            'C52.67 H75.67 Ga N4 O0.67 P2'
_chemical_formula_weight         907.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   46.3247(5)
_cell_length_b                   46.3247(5)
_cell_length_c                   12.9618(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24089.1(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    69285
_cell_measurement_theta_min      3.5290
_cell_measurement_theta_max      76.1040

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             8748
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.541
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            264237
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.584
_diffrn_reflns_theta_max         76.403
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             33572
_reflns_number_gt                29810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+78.6176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33572
_refine_ls_number_parameters     1637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.48095(2) 0.86909(2) 0.16946(3) 0.02554(10) Uani 1 1 d . . . . .
P1 P 0.46243(3) 0.82159(3) 0.26945(9) 0.0367(2) Uani 1 1 d . . . . .
P2 P 0.42140(3) 0.81790(3) 0.34741(10) 0.0436(3) Uani 1 1 d . . . . .
N1 N 0.48870(8) 0.91129(8) 0.2289(2) 0.0309(7) Uani 1 1 d . . . . .
N2 N 0.45043(8) 0.87222(8) 0.0686(2) 0.0296(7) Uani 1 1 d . . . . .
N3 N 0.55152(8) 0.87852(8) 0.1703(3) 0.0315(7) Uani 1 1 d . . . . .
N4 N 0.52808(8) 0.85737(8) 0.0241(2) 0.0305(7) Uani 1 1 d . . . . .
C1 C 0.46601(10) 0.91838(10) 0.1794(3) 0.0301(8) Uani 1 1 d . . . . .
C2 C 0.44666(10) 0.89876(10) 0.1007(3) 0.0299(8) Uani 1 1 d . . . . .
C3 C 0.42286(11) 0.90937(11) 0.0683(3) 0.0356(9) Uani 1 1 d . . . . .
C4 C 0.42970(11) 0.93652(11) 0.1330(3) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.45604(11) 0.94363(10) 0.2023(3) 0.0346(9) Uani 1 1 d . . . . .
C6 C 0.46624(12) 0.97001(11) 0.2690(4) 0.0421(10) Uani 1 1 d . . . . .
H6 H 0.484171 0.975790 0.315538 0.051 Uiso 1 1 calc R U . . .
C7 C 0.44905(13) 0.98859(12) 0.2666(4) 0.0460(11) Uani 1 1 d . . . . .
H7 H 0.455799 1.006847 0.312498 0.055 Uiso 1 1 calc R U . . .
C8 C 0.42327(13) 0.98079(13) 0.2001(4) 0.0541(14) Uani 1 1 d . . . . .
H8 H 0.412238 0.993405 0.202176 0.065 Uiso 1 1 calc R U . . .
C9 C 0.41256(12) 0.95425(12) 0.1280(4) 0.0449(11) Uani 1 1 d . . . . .
C10 C 0.38694(12) 0.94322(13) 0.0552(4) 0.0495(13) Uani 1 1 d . . . . .
H10 H 0.374304 0.954182 0.049732 0.059 Uiso 1 1 calc R U . . .
C11 C 0.37979(12) 0.91689(15) -0.0085(4) 0.0505(13) Uani 1 1 d . . . . .
H11 H 0.362367 0.910147 -0.057601 0.061 Uiso 1 1 calc R U . . .
C12 C 0.39771(11) 0.89924(13) -0.0032(3) 0.0421(10) Uani 1 1 d . . . . .
H12 H 0.392386 0.881001 -0.047950 0.050 Uiso 1 1 calc R U . . .
C13 C 0.51719(11) 0.93870(11) 0.2732(3) 0.0367(9) Uani 1 1 d . . . . .
C14 C 0.52126(13) 0.93988(14) 0.3808(4) 0.0475(11) Uani 1 1 d . . . . .
C15 C 0.54804(16) 0.96916(17) 0.4237(4) 0.0675(17) Uani 1 1 d . . . . .
H15 H 0.550697 0.970919 0.496475 0.081 Uiso 1 1 calc R U . . .
C16 C 0.57015(16) 0.99493(17) 0.3632(5) 0.0724(19) Uani 1 1 d . . . . .
H16 H 0.588152 1.014065 0.394127 0.087 Uiso 1 1 calc R U . . .
C17 C 0.56642(14) 0.99325(14) 0.2582(4) 0.0567(13) Uani 1 1 d . . . . .
H17 H 0.581615 1.011603 0.217155 0.068 Uiso 1 1 calc R U . . .
C18 C 0.54081(11) 0.96519(11) 0.2102(4) 0.0397(10) Uani 1 1 d . . . . .
C19 C 0.49726(15) 0.91182(16) 0.4493(3) 0.0550(14) Uani 1 1 d . . . . .
H19 H 0.486101 0.891195 0.406078 0.066 Uiso 1 1 calc R U . . .
C20 C 0.51408(19) 0.9048(2) 0.5395(5) 0.082(2) Uani 1 1 d . . . . .
H20A H 0.497176 0.886384 0.580874 0.123 Uiso 1 1 calc R U . . .
H20B H 0.530159 0.898760 0.513008 0.123 Uiso 1 1 calc R U . . .
H20C H 0.525698 0.924792 0.582655 0.123 Uiso 1 1 calc R U . . .
C21 C 0.47010(17) 0.91862(19) 0.4892(4) 0.0708(18) Uani 1 1 d . . . . .
H21A H 0.454703 0.900177 0.533545 0.106 Uiso 1 1 calc R U . . .
H21B H 0.480392 0.939418 0.528841 0.106 Uiso 1 1 calc R U . . .
H21C H 0.457826 0.920630 0.430628 0.106 Uiso 1 1 calc R U . . .
C22 C 0.53933(11) 0.96335(11) 0.0938(3) 0.0370(9) Uani 1 1 d . . . . .
H22 H 0.521239 0.940565 0.073705 0.044 Uiso 1 1 calc R U . . .
C23 C 0.57228(12) 0.96852(12) 0.0494(4) 0.0435(10) Uani 1 1 d . . . . .
H23A H 0.570853 0.967249 -0.026068 0.065 Uiso 1 1 calc R U . . .
H23B H 0.590515 0.990458 0.070131 0.065 Uiso 1 1 calc R U . . .
H23C H 0.576513 0.951147 0.075709 0.065 Uiso 1 1 calc R U . . .
C24 C 0.53085(13) 0.98883(13) 0.0484(4) 0.0475(11) Uani 1 1 d . . . . .
H24A H 0.530051 0.987107 -0.027035 0.071 Uiso 1 1 calc R U . . .
H24B H 0.509107 0.984292 0.074418 0.071 Uiso 1 1 calc R U . . .
H24C H 0.547966 1.011364 0.068774 0.071 Uiso 1 1 calc R U . . .
C25 C 0.43901(10) 0.85843(11) -0.0313(3) 0.0326(8) Uani 1 1 d . . . . .
C26 C 0.41473(11) 0.82470(12) -0.0423(4) 0.0416(10) Uani 1 1 d . . . . .
C27 C 0.40609(13) 0.81084(14) -0.1405(4) 0.0527(12) Uani 1 1 d . . . . .
H27 H 0.389866 0.787923 -0.147549 0.063 Uiso 1 1 calc R U . . .
C28 C 0.42048(13) 0.82952(14) -0.2279(4) 0.0538(13) Uani 1 1 d . . . . .
H28 H 0.414907 0.819448 -0.294248 0.065 Uiso 1 1 calc R U . . .
C29 C 0.44290(12) 0.86277(13) -0.2178(3) 0.0425(10) Uani 1 1 d . . . . .
H29 H 0.452087 0.875815 -0.278192 0.051 Uiso 1 1 calc R U . . .
C30 C 0.45274(10) 0.87818(11) -0.1217(3) 0.0356(9) Uani 1 1 d . . . . .
C31 C 0.39566(12) 0.80415(13) 0.0510(4) 0.0498(12) Uani 1 1 d . . . . .
H31 H 0.410766 0.813305 0.112132 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3853(2) 0.76729(17) 0.0412(6) 0.091(2) Uani 1 1 d . . . . .
H32A H 0.373199 0.755324 0.103299 0.136 Uiso 1 1 calc R U . . .
H32B H 0.370962 0.757730 -0.019327 0.136 Uiso 1 1 calc R U . . .
H32C H 0.405285 0.765238 0.033288 0.136 Uiso 1 1 calc R U . . .
C33 C 0.36573(14) 0.80916(19) 0.0702(5) 0.0704(18) Uani 1 1 d . . . . .
H33A H 0.353212 0.796019 0.130293 0.106 Uiso 1 1 calc R U . . .
H33B H 0.373682 0.832808 0.083148 0.106 Uiso 1 1 calc R U . . .
H33C H 0.351203 0.801847 0.009426 0.106 Uiso 1 1 calc R U . . .
C34 C 0.47829(11) 0.91502(11) -0.1175(3) 0.0355(9) Uani 1 1 d . . . . .
H34 H 0.479882 0.922547 -0.044386 0.043 Uiso 1 1 calc R U . . .
C35 C 0.51282(12) 0.92161(12) -0.1503(4) 0.0434(10) Uani 1 1 d . . . . .
H35A H 0.528766 0.945577 -0.146861 0.065 Uiso 1 1 calc R U . . .
H35B H 0.520033 0.909710 -0.103980 0.065 Uiso 1 1 calc R U . . .
H35C H 0.511773 0.913749 -0.221187 0.065 Uiso 1 1 calc R U . . .
C36 C 0.46824(13) 0.93593(13) -0.1842(4) 0.0462(11) Uani 1 1 d . . . . .
H36A H 0.485400 0.959506 -0.179244 0.069 Uiso 1 1 calc R U . . .
H36B H 0.465976 0.928659 -0.256211 0.069 Uiso 1 1 calc R U . . .
H36C H 0.446914 0.932998 -0.159747 0.069 Uiso 1 1 calc R U . . .
C37 C 0.52394(9) 0.87029(9) 0.1126(3) 0.0263(7) Uani 1 1 d . . . . .
C38 C 0.57303(10) 0.87097(11) 0.1173(4) 0.0384(9) Uani 1 1 d . . . . .
C39 C 0.55838(11) 0.85757(12) 0.0261(4) 0.0394(10) Uani 1 1 d . . . . .
C40 C 0.60561(12) 0.87657(16) 0.1579(5) 0.0575(14) Uani 1 1 d . . . . .
H40A H 0.609584 0.886751 0.226492 0.086 Uiso 1 1 calc R U . . .
H40B H 0.605070 0.855196 0.162586 0.086 Uiso 1 1 calc R U . . .
H40C H 0.623562 0.891456 0.111144 0.086 Uiso 1 1 calc R U . . .
C41 C 0.57137(14) 0.84542(15) -0.0593(4) 0.0553(13) Uani 1 1 d . . . . .
H41A H 0.577364 0.860529 -0.118422 0.083 Uiso 1 1 calc R U . . .
H41B H 0.554120 0.822975 -0.079974 0.083 Uiso 1 1 calc R U . . .
H41C H 0.591116 0.844793 -0.035351 0.083 Uiso 1 1 calc R U . . .
C42 C 0.55583(11) 0.89132(11) 0.2777(3) 0.0368(9) Uani 1 1 d . . . . .
H42 H 0.536897 0.895357 0.291569 0.044 Uiso 1 1 calc R U . . .
C43 C 0.55228(12) 0.86463(13) 0.3537(4) 0.0449(11) Uani 1 1 d . . . . .
H43A H 0.555152 0.873290 0.424222 0.067 Uiso 1 1 calc R U . . .
H43B H 0.530092 0.844912 0.346635 0.067 Uiso 1 1 calc R U . . .
H43C H 0.569306 0.858540 0.339137 0.067 Uiso 1 1 calc R U . . .
C44 C 0.58777(13) 0.92463(13) 0.2921(4) 0.0551(13) Uani 1 1 d . . . . .
H44A H 0.589390 0.931919 0.363928 0.083 Uiso 1 1 calc R U . . .
H44B H 0.607029 0.922116 0.275423 0.083 Uiso 1 1 calc R U . . .
H44C H 0.587434 0.941283 0.246280 0.083 Uiso 1 1 calc R U . . .
C45 C 0.50068(11) 0.83991(12) -0.0505(3) 0.0387(9) Uani 1 1 d . . . . .
H45 H 0.485566 0.849359 -0.042377 0.046 Uiso 1 1 calc R U . . .
C46 C 0.48049(13) 0.80333(12) -0.0232(4) 0.0501(12) Uani 1 1 d . . . . .
H46A H 0.462352 0.791916 -0.073144 0.075 Uiso 1 1 calc R U . . .
H46B H 0.494906 0.793464 -0.024969 0.075 Uiso 1 1 calc R U . . .
H46C H 0.471139 0.800911 0.046160 0.075 Uiso 1 1 calc R U . . .
C47 C 0.51205(15) 0.84522(15) -0.1635(4) 0.0546(13) Uani 1 1 d . . . . .
H47A H 0.530174 0.868210 -0.172966 0.082 Uiso 1 1 calc R U . . .
H47B H 0.493289 0.841043 -0.208157 0.082 Uiso 1 1 calc R U . . .
H47C H 0.519950 0.829790 -0.181420 0.082 Uiso 1 1 calc R U . . .
C48 C 0.42644(16) 0.82081(19) 0.4872(4) 0.0675(18) Uani 1 1 d . . . . .
H48A H 0.433505 0.805195 0.510801 0.101 Uiso 1 1 calc R U . . .
H48B H 0.443359 0.843573 0.506225 0.101 Uiso 1 1 calc R U . . .
H48C H 0.405177 0.815224 0.519750 0.101 Uiso 1 1 calc R U . . .
C49 C 0.38411(14) 0.77757(14) 0.3316(5) 0.0650(17) Uani 1 1 d . . . . .
H49A H 0.389268 0.759909 0.346677 0.097 Uiso 1 1 calc R U . . .
H49B H 0.366827 0.775771 0.379095 0.097 Uiso 1 1 calc R U . . .
H49C H 0.376085 0.775241 0.260424 0.097 Uiso 1 1 calc R U . . .
C50 C 0.40852(13) 0.84788(14) 0.3176(4) 0.0487(12) Uani 1 1 d . . . . .
H50A H 0.427602 0.870487 0.324570 0.073 Uiso 1 1 calc R U . . .
H50B H 0.400114 0.844452 0.246624 0.073 Uiso 1 1 calc R U . . .
H50C H 0.390856 0.844982 0.365294 0.073 Uiso 1 1 calc R U . . .
Ga11 Ga 0.53691(2) 0.72540(2) 0.43374(3) 0.02247(10) Uani 1 1 d . . . . .
P101 P 0.48520(2) 0.69570(2) 0.35532(8) 0.0298(2) Uani 1 1 d . . . . .
P102 P 0.47989(3) 0.73207(3) 0.27748(8) 0.0330(2) Uani 1 1 d . . . . .
N101 N 0.54727(8) 0.76324(7) 0.5266(2) 0.0240(6) Uani 1 1 d . . . . .
N102 N 0.57819(7) 0.75531(7) 0.3585(2) 0.0246(6) Uani 1 1 d . . . . .
N103 N 0.52169(8) 0.66658(8) 0.5841(2) 0.0297(7) Uani 1 1 d . . . . .
N104 N 0.54068(8) 0.66085(8) 0.4385(2) 0.0270(6) Uani 1 1 d . . . . .
C101 C 0.57466(9) 0.79094(9) 0.4847(3) 0.0246(7) Uani 1 1 d . . . . .
C102 C 0.59034(9) 0.78686(9) 0.4002(3) 0.0254(7) Uani 1 1 d . . . . .
C103 C 0.61746(9) 0.81964(9) 0.3677(3) 0.0278(8) Uani 1 1 d . . . . .
C104 C 0.61662(9) 0.84303(9) 0.4371(3) 0.0283(8) Uani 1 1 d . . . . .
C105 C 0.59038(10) 0.82658(9) 0.5102(3) 0.0275(8) Uani 1 1 d . . . . .
C106 C 0.58631(11) 0.84590(10) 0.5827(3) 0.0328(8) Uani 1 1 d . . . . .
H106 H 0.569199 0.836007 0.633107 0.039 Uiso 1 1 calc R U . . .
C107 C 0.60818(12) 0.88096(11) 0.5808(3) 0.0379(9) Uani 1 1 d . . . . .
H107 H 0.605105 0.894173 0.630779 0.046 Uiso 1 1 calc R U . . .
C108 C 0.63339(11) 0.89665(10) 0.5108(3) 0.0390(10) Uani 1 1 d . . . . .
H108 H 0.647435 0.920172 0.512691 0.047 Uiso 1 1 calc R U . . .
C109 C 0.63840(10) 0.87720(10) 0.4345(3) 0.0344(9) Uani 1 1 d . . . . .
C110 C 0.66322(10) 0.88898(10) 0.3556(3) 0.0374(9) Uani 1 1 d . . . . .
H110 H 0.678772 0.912127 0.349602 0.045 Uiso 1 1 calc R U . . .
C111 C 0.66455(10) 0.86697(11) 0.2888(3) 0.0371(9) Uani 1 1 d . . . . .
H111 H 0.681261 0.875344 0.236885 0.045 Uiso 1 1 calc R U . . .
C112 C 0.64208(10) 0.83202(10) 0.2933(3) 0.0332(8) Uani 1 1 d . . . . .
H112 H 0.643979 0.817425 0.245913 0.040 Uiso 1 1 calc R U . . .
C113 C 0.53922(10) 0.76382(9) 0.6329(3) 0.0262(7) Uani 1 1 d . . . . .
C114 C 0.50704(10) 0.75772(10) 0.6594(3) 0.0327(8) Uani 1 1 d . . . . .
C115 C 0.49817(12) 0.75474(12) 0.7635(3) 0.0420(10) Uani 1 1 d . . . . .
H115 H 0.476343 0.749892 0.781778 0.050 Uiso 1 1 calc R U . . .
C116 C 0.52041(13) 0.75868(12) 0.8399(3) 0.0442(11) Uani 1 1 d . . . . .
H116 H 0.513638 0.755764 0.910087 0.053 Uiso 1 1 calc R U . . .
C117 C 0.55249(12) 0.76685(11) 0.8148(3) 0.0369(9) Uani 1 1 d . . . . .
H117 H 0.568101 0.770848 0.868183 0.044 Uiso 1 1 calc R U . . .
C118 C 0.56238(10) 0.76933(9) 0.7118(3) 0.0288(8) Uani 1 1 d . . . . .
C119 C 0.48339(10) 0.75683(12) 0.5768(3) 0.0379(9) Uani 1 1 d . . . . .
H119 H 0.486330 0.746034 0.514024 0.045 Uiso 1 1 calc R U . . .
C120 C 0.44665(13) 0.73714(18) 0.6088(5) 0.0677(17) Uani 1 1 d . . . . .
H12A H 0.432723 0.737498 0.552428 0.102 Uiso 1 1 calc R U . . .
H12B H 0.440519 0.714034 0.623833 0.102 Uiso 1 1 calc R U . . .
H12C H 0.443209 0.747284 0.670439 0.102 Uiso 1 1 calc R U . . .
C121 C 0.49288(14) 0.79259(13) 0.5487(4) 0.0480(12) Uani 1 1 d . . . . .
H12D H 0.477698 0.792215 0.495407 0.072 Uiso 1 1 calc R U . . .
H12E H 0.491207 0.804007 0.610173 0.072 Uiso 1 1 calc R U . . .
H12F H 0.515801 0.804456 0.522672 0.072 Uiso 1 1 calc R U . . .
C122 C 0.59794(10) 0.77710(11) 0.6913(3) 0.0341(9) Uani 1 1 d . . . . .
H122 H 0.601740 0.779223 0.615077 0.041 Uiso 1 1 calc R U . . .
C123 C 0.60316(12) 0.74892(12) 0.7297(4) 0.0410(10) Uani 1 1 d . . . . .
H12G H 0.626151 0.754434 0.715802 0.062 Uiso 1 1 calc R U . . .
H12H H 0.598931 0.745996 0.804143 0.062 Uiso 1 1 calc R U . . .
H12I H 0.587736 0.728213 0.693932 0.062 Uiso 1 1 calc R U . . .
C124 C 0.62363(13) 0.81005(12) 0.7417(4) 0.0513(12) Uani 1 1 d . . . . .
H12J H 0.646158 0.814238 0.726936 0.077 Uiso 1 1 calc R U . . .
H12K H 0.621082 0.828313 0.713744 0.077 Uiso 1 1 calc R U . . .
H12L H 0.620067 0.808650 0.816445 0.077 Uiso 1 1 calc R U . . .
C125 C 0.60088(9) 0.74948(9) 0.2995(3) 0.0267(7) Uani 1 1 d . . . . .
C126 C 0.59477(10) 0.74226(10) 0.1929(3) 0.0317(8) Uani 1 1 d . . . . .
C127 C 0.61759(12) 0.73743(11) 0.1359(3) 0.0408(10) Uani 1 1 d . . . . .
H127 H 0.613624 0.732227 0.064616 0.049 Uiso 1 1 calc R U . . .
C128 C 0.64590(12) 0.74008(12) 0.1813(4) 0.0462(11) Uani 1 1 d . . . . .
H128 H 0.661501 0.737428 0.140754 0.055 Uiso 1 1 calc R U . . .
C129 C 0.65130(11) 0.74649(11) 0.2843(4) 0.0401(10) Uani 1 1 d . . . . .
H129 H 0.670717 0.748108 0.314765 0.048 Uiso 1 1 calc R U . . .
C130 C 0.62896(10) 0.75076(10) 0.3465(3) 0.0314(8) Uani 1 1 d . . . . .
C131 C 0.56522(11) 0.74135(11) 0.1405(3) 0.0353(9) Uani 1 1 d . . . . .
H131 H 0.546962 0.733943 0.192693 0.042 Uiso 1 1 calc R U . . .
C132 C 0.55165(14) 0.71682(13) 0.0488(4) 0.0504(12) Uani 1 1 d . . . . .
H13A H 0.532585 0.717363 0.018168 0.076 Uiso 1 1 calc R U . . .
H13B H 0.569196 0.723323 -0.003194 0.076 Uiso 1 1 calc R U . . .
H13C H 0.544567 0.694219 0.073173 0.076 Uiso 1 1 calc R U . . .
C133 C 0.57431(12) 0.77639(11) 0.1049(3) 0.0401(10) Uani 1 1 d . . . . .
H13D H 0.555023 0.775600 0.070998 0.060 Uiso 1 1 calc R U . . .
H13E H 0.580786 0.791288 0.164723 0.060 Uiso 1 1 calc R U . . .
H13F H 0.592959 0.784725 0.056184 0.060 Uiso 1 1 calc R U . . .
C134 C 0.63538(11) 0.75579(11) 0.4623(3) 0.0378(9) Uani 1 1 d . . . . .
H134 H 0.616282 0.756882 0.494020 0.045 Uiso 1 1 calc R U . . .
C135 C 0.63671(13) 0.72669(13) 0.5112(4) 0.0468(11) Uani 1 1 d . . . . .
H13G H 0.616161 0.705895 0.495060 0.070 Uiso 1 1 calc R U . . .
H13H H 0.655886 0.725638 0.483839 0.070 Uiso 1 1 calc R U . . .
H13I H 0.638924 0.729750 0.586123 0.070 Uiso 1 1 calc R U . . .
C136 C 0.66700(14) 0.78844(14) 0.4860(5) 0.0635(16) Uani 1 1 d . . . . .
H13J H 0.665700 0.806906 0.453869 0.095 Uiso 1 1 calc R U . . .
H13K H 0.669357 0.791783 0.560851 0.095 Uiso 1 1 calc R U . . .
H13L H 0.686319 0.787671 0.458567 0.095 Uiso 1 1 calc R U . . .
C137 C 0.53546(9) 0.68261(9) 0.4942(3) 0.0248(7) Uani 1 1 d . . . . .
C138 C 0.51841(11) 0.63498(10) 0.5844(3) 0.0353(9) Uani 1 1 d . . . . .
C139 C 0.53051(10) 0.63169(10) 0.4930(3) 0.0335(8) Uani 1 1 d . . . . .
C140 C 0.50440(15) 0.61057(12) 0.6716(4) 0.0517(13) Uani 1 1 d . . . . .
H14A H 0.497652 0.620145 0.727640 0.078 Uiso 1 1 calc R U . . .
H14B H 0.484982 0.589965 0.647370 0.078 Uiso 1 1 calc R U . . .
H14C H 0.521401 0.605627 0.696916 0.078 Uiso 1 1 calc R U . . .
C141 C 0.53362(13) 0.60270(11) 0.4553(4) 0.0465(11) Uani 1 1 d . . . . .
H14D H 0.557247 0.609453 0.448928 0.070 Uiso 1 1 calc R U . . .
H14E H 0.522776 0.595484 0.387900 0.070 Uiso 1 1 calc R U . . .
H14F H 0.522864 0.584257 0.504609 0.070 Uiso 1 1 calc R U . . .
C142 C 0.50800(12) 0.68010(10) 0.6618(3) 0.0382(10) Uani 1 1 d . . . . .
H142 H 0.518021 0.704431 0.646893 0.046 Uiso 1 1 calc R U . . .
C143 C 0.47063(13) 0.66453(13) 0.6472(4) 0.0510(12) Uani 1 1 d . . . . .
H14G H 0.461773 0.673551 0.698706 0.077 Uiso 1 1 calc R U . . .
H14H H 0.466045 0.669665 0.577853 0.077 Uiso 1 1 calc R U . . .
H14I H 0.459950 0.640306 0.655603 0.077 Uiso 1 1 calc R U . . .
C144 C 0.51739(15) 0.67724(12) 0.7729(3) 0.0508(13) Uani 1 1 d . . . . .
H14J H 0.502324 0.654722 0.798889 0.076 Uiso 1 1 calc R U . . .
H14K H 0.515482 0.693550 0.816249 0.076 Uiso 1 1 calc R U . . .
H14L H 0.540385 0.681620 0.774897 0.076 Uiso 1 1 calc R U . . .
C145 C 0.55214(10) 0.66709(10) 0.3291(3) 0.0310(8) Uani 1 1 d . . . . .
H145 H 0.559449 0.690943 0.313959 0.037 Uiso 1 1 calc R U . . .
C146 C 0.52339(11) 0.64605(11) 0.2568(3) 0.0369(9) Uani 1 1 d . . . . .
H14M H 0.531308 0.650426 0.185308 0.055 Uiso 1 1 calc R U . . .
H14N H 0.514474 0.622393 0.272565 0.055 Uiso 1 1 calc R U . . .
H14O H 0.505815 0.651735 0.265897 0.055 Uiso 1 1 calc R U . . .
C147 C 0.58207(11) 0.66256(11) 0.3101(4) 0.0424(10) Uani 1 1 d . . . . .
H14P H 0.597473 0.671644 0.368558 0.064 Uiso 1 1 calc R U . . .
H14Q H 0.593482 0.674347 0.246865 0.064 Uiso 1 1 calc R U . . .
H14R H 0.574520 0.638776 0.302589 0.064 Uiso 1 1 calc R U . . .
C148 C 0.44148(12) 0.73132(13) 0.3117(5) 0.0531(13) Uani 1 1 d . . . . .
H14S H 0.422694 0.708518 0.305367 0.080 Uiso 1 1 calc R U . . .
H14T H 0.442949 0.738998 0.382975 0.080 Uiso 1 1 calc R U . . .
H14U H 0.438071 0.746037 0.265212 0.080 Uiso 1 1 calc R U . . .
C149 C 0.47550(15) 0.72604(13) 0.1392(4) 0.0517(13) Uani 1 1 d . . . . .
H14V H 0.458001 0.703147 0.124041 0.078 Uiso 1 1 calc R U . . .
H14W H 0.469457 0.741694 0.108942 0.078 Uiso 1 1 calc R U . . .
H14$ H 0.496648 0.730014 0.109604 0.078 Uiso 1 1 calc R U . . .
C150 C 0.51253(11) 0.77475(10) 0.2916(3) 0.0368(9) Uani 1 1 d . . . . .
H15A H 0.516651 0.780286 0.365110 0.055 Uiso 1 1 calc R U . . .
H15B H 0.532948 0.777758 0.259076 0.055 Uiso 1 1 calc R U . . .
H15C H 0.505757 0.789439 0.258413 0.055 Uiso 1 1 calc R U . . .
Ga21 Ga 0.80201(2) 0.95959(2) 0.85600(3) 0.02235(10) Uani 1 1 d . . . . .
P201 P 0.85363(2) 0.98676(2) 0.93676(9) 0.0318(2) Uani 1 1 d . . . . .
P202 P 0.85633(3) 0.94856(3) 1.01307(9) 0.0333(2) Uani 1 1 d . . . . .
N201 N 0.76018(7) 0.93042(8) 0.9302(2) 0.0257(6) Uani 1 1 d . . . . .
N202 N 0.79088(7) 0.92191(7) 0.7623(2) 0.0239(6) Uani 1 1 d . . . . .
N203 N 0.80307(8) 1.02652(8) 0.8552(2) 0.0265(6) Uani 1 1 d . . . . .
N204 N 0.81775(8) 1.01843(8) 0.7053(2) 0.0300(7) Uani 1 1 d . . . . .
C201 C 0.74743(9) 0.89875(9) 0.8882(3) 0.0234(7) Uani 1 1 d . . . . .
C202 C 0.76310(9) 0.89441(9) 0.8038(3) 0.0239(7) Uani 1 1 d . . . . .
C203 C 0.74716(9) 0.85887(9) 0.7789(3) 0.0265(7) Uani 1 1 d . . . . .
C204 C 0.72071(9) 0.84259(9) 0.8512(3) 0.0267(7) Uani 1 1 d . . . . .
C205 C 0.71989(9) 0.86626(9) 0.9204(3) 0.0263(7) Uani 1 1 d . . . . .
C206 C 0.69515(10) 0.85432(10) 0.9946(3) 0.0317(8) Uani 1 1 d . . . . .
H206 H 0.693382 0.869092 1.041635 0.038 Uiso 1 1 calc R U . . .
C207 C 0.67229(10) 0.81925(11) 0.9990(3) 0.0378(9) Uani 1 1 d . . . . .
H207 H 0.655213 0.811022 1.049757 0.045 Uiso 1 1 calc R U . . .
C208 C 0.67398(10) 0.79697(10) 0.9330(3) 0.0368(9) Uani 1 1 d . . . . .
H208 H 0.658576 0.773805 0.939646 0.044 Uiso 1 1 calc R U . . .
C209 C 0.69885(10) 0.80860(10) 0.8544(3) 0.0322(8) Uani 1 1 d . . . . .
C210 C 0.70415(11) 0.78907(10) 0.7799(3) 0.0380(10) Uani 1 1 d . . . . .
H210 H 0.690083 0.765539 0.779120 0.046 Uiso 1 1 calc R U . . .
C211 C 0.72932(12) 0.80404(10) 0.7100(3) 0.0379(10) Uani 1 1 d . . . . .
H211 H 0.732318 0.790573 0.660735 0.046 Uiso 1 1 calc R U . . .
C212 C 0.75140(11) 0.83932(10) 0.7079(3) 0.0314(8) Uani 1 1 d . . . . .
H212 H 0.768746 0.849065 0.658110 0.038 Uiso 1 1 calc R U . . .
C213 C 0.73813(9) 0.93699(9) 0.9892(3) 0.0262(7) Uani 1 1 d . . . . .
C214 C 0.74429(10) 0.94415(9) 1.0961(3) 0.0304(8) Uani 1 1 d . . . . .
C215 C 0.72155(12) 0.94913(11) 1.1527(3) 0.0408(10) Uani 1 1 d . . . . .
H215 H 0.725475 0.954075 1.224151 0.049 Uiso 1 1 calc R U . . .
C216 C 0.69378(12) 0.94714(12) 1.1086(4) 0.0454(11) Uani 1 1 d . . . . .
H216 H 0.678543 0.950262 1.149548 0.055 Uiso 1 1 calc R U . . .
C217 C 0.68799(11) 0.94057(11) 1.0045(4) 0.0419(10) Uani 1 1 d . . . . .
H217 H 0.668611 0.939084 0.974287 0.050 Uiso 1 1 calc R U . . .
C218 C 0.71018(10) 0.93607(10) 0.9429(3) 0.0315(8) Uani 1 1 d . . . . .
C219 C 0.77352(11) 0.94425(10) 1.1490(3) 0.0348(9) Uani 1 1 d . . . . .
H219 H 0.791687 0.950943 1.096855 0.042 Uiso 1 1 calc R U . . .
C220 C 0.78764(13) 0.96890(12) 1.2398(3) 0.0471(11) Uani 1 1 d . . . . .
H22A H 0.806391 0.967827 1.270691 0.071 Uiso 1 1 calc R U . . .
H22B H 0.795331 0.991562 1.214720 0.071 Uiso 1 1 calc R U . . .
H22C H 0.770199 0.963014 1.291731 0.071 Uiso 1 1 calc R U . . .
C221 C 0.76301(12) 0.90895(11) 1.1850(3) 0.0403(10) Uani 1 1 d . . . . .
H22D H 0.781844 0.908895 1.219256 0.061 Uiso 1 1 calc R U . . .
H22E H 0.744380 0.901336 1.233526 0.061 Uiso 1 1 calc R U . . .
H22F H 0.756059 0.893960 1.125333 0.061 Uiso 1 1 calc R U . . .
C222 C 0.70357(11) 0.93120(12) 0.8269(3) 0.0392(10) Uani 1 1 d . . . . .
H222 H 0.722203 0.929287 0.795079 0.047 Uiso 1 1 calc R U . . .
C223 C 0.70347(14) 0.96101(13) 0.7776(4) 0.0494(12) Uani 1 1 d . . . . .
H22G H 0.724427 0.981384 0.793685 0.074 Uiso 1 1 calc R U . . .
H22H H 0.701196 0.957943 0.702651 0.074 Uiso 1 1 calc R U . . .
H22I H 0.684729 0.962875 0.804787 0.074 Uiso 1 1 calc R U . . .
C224 C 0.67117(16) 0.89901(14) 0.8032(5) 0.0679(18) Uani 1 1 d . . . . .
H22J H 0.671713 0.880160 0.835540 0.102 Uiso 1 1 calc R U . . .
H22K H 0.652267 0.900567 0.830518 0.102 Uiso 1 1 calc R U . . .
H22L H 0.668734 0.895634 0.728382 0.102 Uiso 1 1 calc R U . . .
C225 C 0.79877(10) 0.92082(9) 0.6560(3) 0.0260(7) Uani 1 1 d . . . . .
C226 C 0.83053(10) 0.92586(10) 0.6296(3) 0.0318(8) Uani 1 1 d . . . . .
C227 C 0.83942(12) 0.92827(12) 0.5259(3) 0.0417(10) Uani 1 1 d . . . . .
H227 H 0.861008 0.932318 0.507832 0.050 Uiso 1 1 calc R U . . .
C228 C 0.81705(13) 0.92480(12) 0.4484(3) 0.0437(11) Uani 1 1 d . . . . .
H228 H 0.823594 0.927187 0.377999 0.052 Uiso 1 1 calc R U . . .
C229 C 0.78569(12) 0.91798(11) 0.4741(3) 0.0364(9) Uani 1 1 d . . . . .
H229 H 0.770215 0.914462 0.420748 0.044 Uiso 1 1 calc R U . . .
C230 C 0.77568(10) 0.91600(9) 0.5774(3) 0.0287(8) Uani 1 1 d . . . . .
C231 C 0.85410(11) 0.92621(12) 0.7126(4) 0.0395(10) Uani 1 1 d . . . . .
H231 H 0.850793 0.936519 0.776024 0.047 Uiso 1 1 calc R U . . .
C232 C 0.89077(13) 0.94659(18) 0.6824(5) 0.0687(17) Uani 1 1 d . . . . .
H23D H 0.904595 0.945882 0.738490 0.103 Uiso 1 1 calc R U . . .
H23E H 0.894651 0.937236 0.619646 0.103 Uiso 1 1 calc R U . . .
H23F H 0.896613 0.969744 0.669757 0.103 Uiso 1 1 calc R U . . .
C233 C 0.84455(14) 0.89025(14) 0.7391(4) 0.0548(13) Uani 1 1 d . . . . .
H23G H 0.820932 0.877661 0.758270 0.082 Uiso 1 1 calc R U . . .
H23H H 0.848437 0.879815 0.679034 0.082 Uiso 1 1 calc R U . . .
H23I H 0.858167 0.890302 0.797072 0.082 Uiso 1 1 calc R U . . .
C234 C 0.74039(10) 0.90908(11) 0.5972(3) 0.0331(8) Uani 1 1 d . . . . .
H234 H 0.736774 0.907500 0.673530 0.040 Uiso 1 1 calc R U . . .
C235 C 0.73556(12) 0.93746(12) 0.5574(3) 0.0401(10) Uani 1 1 d . . . . .
H23J H 0.712661 0.932275 0.571254 0.060 Uiso 1 1 calc R U . . .
H23K H 0.751191 0.958226 0.592496 0.060 Uiso 1 1 calc R U . . .
H23L H 0.739725 0.940053 0.482916 0.060 Uiso 1 1 calc R U . . .
C236 C 0.71411(13) 0.87583(12) 0.5494(4) 0.0494(12) Uani 1 1 d . . . . .
H23M H 0.691784 0.872245 0.563745 0.074 Uiso 1 1 calc R U . . .
H23N H 0.717530 0.876455 0.474663 0.074 Uiso 1 1 calc R U . . .
H23O H 0.716276 0.857577 0.579419 0.074 Uiso 1 1 calc R U . . .
C237 C 0.80538(9) 1.00341(9) 0.7968(3) 0.0253(7) Uani 1 1 d . . . . .
C238 C 0.81444(10) 1.05602(10) 0.8003(3) 0.0330(8) Uani 1 1 d . . . . .
C239 C 0.82351(10) 1.05085(10) 0.7064(3) 0.0341(9) Uani 1 1 d . . . . .
C240 C 0.81571(12) 1.08695(11) 0.8409(4) 0.0419(10) Uani 1 1 d . . . . .
H24D H 0.807436 1.083138 0.912069 0.063 Uiso 1 1 calc R U . . .
H24E H 0.838770 1.105449 0.839446 0.063 Uiso 1 1 calc R U . . .
H24F H 0.801757 1.092476 0.797872 0.063 Uiso 1 1 calc R U . . .
C241 C 0.83680(13) 1.07474(11) 0.6177(4) 0.0464(11) Uani 1 1 d . . . . .
H24G H 0.819938 1.067294 0.563106 0.070 Uiso 1 1 calc R U . . .
H24H H 0.856965 1.075550 0.590781 0.070 Uiso 1 1 calc R U . . .
H24I H 0.842194 1.096992 0.641168 0.070 Uiso 1 1 calc R U . . .
C242 C 0.79130(10) 1.02070(10) 0.9643(3) 0.0317(8) Uani 1 1 d . . . . .
H242 H 0.783105 0.996640 0.979141 0.038 Uiso 1 1 calc R U . . .
C243 C 0.81984(11) 1.04065(11) 1.0391(3) 0.0376(9) Uani 1 1 d . . . . .
H24J H 0.811318 1.036298 1.109921 0.056 Uiso 1 1 calc R U . . .
H24K H 0.836770 1.034021 1.031418 0.056 Uiso 1 1 calc R U . . .
H24L H 0.829791 1.064480 1.023956 0.056 Uiso 1 1 calc R U . . .
C244 C 0.76185(11) 1.02610(12) 0.9807(4) 0.0416(10) Uani 1 1 d . . . . .
H24M H 0.754985 1.022008 1.053227 0.062 Uiso 1 1 calc R U . . .
H24N H 0.768326 1.049098 0.962601 0.062 Uiso 1 1 calc R U . . .
H24O H 0.743246 1.010678 0.936854 0.062 Uiso 1 1 calc R U . . .
C245 C 0.82905(13) 1.00340(11) 0.6254(3) 0.0429(11) Uani 1 1 d . . . . .
H245 H 0.817346 0.978893 0.639409 0.051 Uiso 1 1 calc R U . . .
C246 C 0.86575(14) 1.01603(13) 0.6375(5) 0.0559(14) Uani 1 1 d . . . . .
H24P H 0.873044 1.005992 0.584431 0.084 Uiso 1 1 calc R U . . .
H24Q H 0.878093 1.040334 0.629917 0.084 Uiso 1 1 calc R U . . .
H24R H 0.870019 1.009993 0.705954 0.084 Uiso 1 1 calc R U . . .
C247 C 0.81932(17) 1.00774(13) 0.5151(4) 0.0626(16) Uani 1 1 d . . . . .
H24S H 0.797764 1.006915 0.516756 0.094 Uiso 1 1 calc R U . . .
H24T H 0.817650 0.989777 0.471066 0.094 Uiso 1 1 calc R U . . .
H24U H 0.836349 1.029296 0.487440 0.094 Uiso 1 1 calc R U . . .
C248 C 0.86067(13) 0.95383(13) 1.1521(4) 0.0493(12) Uani 1 1 d . . . . .
H24V H 0.879027 0.976213 1.168278 0.074 Uiso 1 1 calc R U . . .
H24W H 0.839917 0.950969 1.181592 0.074 Uiso 1 1 calc R U . . .
H243 H 0.865411 0.937146 1.181524 0.074 Uiso 1 1 calc R U . . .
C249 C 0.89319(12) 0.94620(12) 0.9801(4) 0.0476(12) Uani 1 1 d . . . . .
H244 H 0.913015 0.968324 0.987013 0.071 Uiso 1 1 calc R U . . .
H246 H 0.895076 0.930571 1.026741 0.071 Uiso 1 1 calc R U . . .
H247 H 0.891378 0.938438 0.908814 0.071 Uiso 1 1 calc R U . . .
C250 C 0.82206(11) 0.90678(10) 0.9974(4) 0.0378(9) Uani 1 1 d . . . . .
H25A H 0.801143 0.906188 1.014095 0.057 Uiso 1 1 calc R U . . .
H25B H 0.821342 0.899619 0.925853 0.057 Uiso 1 1 calc R U . . .
H25C H 0.825040 0.891752 1.043780 0.057 Uiso 1 1 calc R U . . .
C1S C 0.7171(3) 1.0004(2) 0.4027(11) 0.153(5) Uani 1 1 d . . . . .
H1S1 H 0.725184 1.003592 0.331331 0.229 Uiso 1 1 calc R U . . .
H1S2 H 0.732217 1.019931 0.443891 0.229 Uiso 1 1 calc R U . . .
H1S3 H 0.716479 0.980508 0.431511 0.229 Uiso 1 1 calc R U . . .
C2S C 0.6832(3) 0.9961(3) 0.4046(10) 0.138(4) Uani 1 1 d . . . . .
H2S1 H 0.667539 0.976310 0.363746 0.165 Uiso 1 1 calc R U . . .
H2S2 H 0.683376 1.015978 0.376203 0.165 Uiso 1 1 calc R U . . .
O1S O 0.67355(18) 0.99144(15) 0.5151(6) 0.117(2) Uani 1 1 d . . . . .
C3S C 0.6417(3) 0.9882(3) 0.5488(15) 0.192(8) Uani 1 1 d . . . . .
H3S1 H 0.623941 0.970841 0.505180 0.230 Uiso 1 1 calc R U . . .
H3S2 H 0.642521 1.009457 0.533051 0.230 Uiso 1 1 calc R U . . .
C4S C 0.6309(5) 0.9796(5) 0.6597(13) 0.235(10) Uani 1 1 d . . . . .
H4S1 H 0.609334 0.978370 0.669445 0.353 Uiso 1 1 calc R U . . .
H4S2 H 0.628853 0.958073 0.676845 0.353 Uiso 1 1 calc R U . . .
H4S3 H 0.647541 0.996913 0.704877 0.353 Uiso 1 1 calc R U . . .
C1T C 0.6573(2) 0.6674(3) 1.0359(11) 0.153(5) Uani 1 1 d . . . . .
H1T1 H 0.674795 0.683681 1.081446 0.230 Uiso 1 1 calc R U . . .
H1T2 H 0.636681 0.654574 1.075336 0.230 Uiso 1 1 calc R U . . .
H1T3 H 0.664341 0.652340 1.007374 0.230 Uiso 1 1 calc R U . . .
C2T C 0.6516(3) 0.6849(3) 0.9524(11) 0.171(6) Uani 1 1 d . . . . .
H2T1 H 0.645300 0.700538 0.982841 0.205 Uiso 1 1 calc R U . . .
H2T2 H 0.672875 0.698311 0.915088 0.205 Uiso 1 1 calc R U . . .
O1T O 0.62851(13) 0.66600(13) 0.8845(6) 0.1011(19) Uani 1 1 d . . . . .
C3T C 0.6216(4) 0.6813(3) 0.8048(9) 0.172(7) Uani 1 1 d . . . . .
H3T1 H 0.642596 0.696183 0.767824 0.207 Uiso 1 1 calc R U . . .
H3T2 H 0.613214 0.695472 0.834378 0.207 Uiso 1 1 calc R U . . .
C4T C 0.5977(2) 0.6588(2) 0.7321(8) 0.110(3) Uani 1 1 d . . . . .
H4T1 H 0.594154 0.671572 0.678164 0.165 Uiso 1 1 calc R U . . .
H4T2 H 0.606013 0.645132 0.700824 0.165 Uiso 1 1 calc R U . . .
H4T3 H 0.576585 0.644420 0.767483 0.165 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.961(3) . ?
Ga1 N2 1.984(3) . ?
Ga1 C37 2.098(4) . ?
Ga1 P1 2.3171(11) . ?
P1 P2 2.0830(15) . ?
P2 C50 1.806(5) . ?
P2 C49 1.814(6) . ?
P2 C48 1.824(5) . ?
N1 C1 1.403(5) . ?
N1 C13 1.417(5) . ?
N2 C2 1.389(5) . ?
N2 C25 1.423(5) . ?
N3 C37 1.360(5) . ?
N3 C38 1.391(5) . ?
N3 C42 1.487(5) . ?
N4 C37 1.351(5) . ?
N4 C39 1.399(5) . ?
N4 C45 1.475(5) . ?
C1 C2 1.362(6) . ?
C1 C5 1.487(5) . ?
C2 C3 1.474(5) . ?
C3 C12 1.375(6) . ?
C3 C4 1.410(6) . ?
C4 C9 1.400(6) . ?
C4 C5 1.415(6) . ?
C5 C6 1.374(6) . ?
C6 C7 1.436(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(8) . ?
C10 C11 1.369(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.404(6) . ?
C13 C18 1.424(7) . ?
C14 C15 1.416(8) . ?
C14 C19 1.506(8) . ?
C15 C16 1.366(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.510(6) . ?
C19 C20 1.528(8) . ?
C19 C21 1.532(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.534(6) . ?
C22 C24 1.536(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(6) . ?
C25 C30 1.426(6) . ?
C26 C27 1.392(7) . ?
C26 C31 1.519(7) . ?
C27 C28 1.378(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(6) . ?
C29 H29 0.9500 . ?
C30 C34 1.515(6) . ?
C31 C32 1.531(9) . ?
C31 C33 1.536(8) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(6) . ?
C34 C36 1.534(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C39 1.350(7) . ?
C38 C40 1.493(6) . ?
C39 C41 1.498(6) . ?
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 C43 1.524(6) . ?
C42 C44 1.524(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.512(7) . ?
C45 C47 1.533(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Ga11 N102 1.969(3) . ?
Ga11 N101 1.977(3) . ?
Ga11 C137 2.101(4) . ?
Ga11 P101 2.3170(10) . ?
P101 P102 2.0811(14) . ?
P102 C150 1.800(4) . ?
P102 C149 1.810(5) . ?
P102 C148 1.817(5) . ?
N101 C101 1.387(5) . ?
N101 C113 1.431(4) . ?
N102 C102 1.387(5) . ?
N102 C125 1.430(5) . ?
N103 C137 1.357(5) . ?
N103 C138 1.394(5) . ?
N103 C142 1.486(5) . ?
N104 C137 1.357(5) . ?
N104 C139 1.382(5) . ?
N104 C145 1.491(5) . ?
C101 C102 1.378(5) . ?
C101 C105 1.471(5) . ?
C102 C103 1.468(5) . ?
C103 C112 1.380(6) . ?
C103 C104 1.424(5) . ?
C104 C109 1.388(5) . ?
C104 C105 1.425(6) . ?
C105 C106 1.374(5) . ?
C106 C107 1.421(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.366(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.433(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.428(6) . ?
C110 C111 1.362(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.422(6) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C118 1.411(5) . ?
C113 C114 1.414(5) . ?
C114 C115 1.396(6) . ?
C114 C119 1.518(6) . ?
C115 C116 1.374(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.377(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.397(5) . ?
C117 H117 0.9500 . ?
C118 C122 1.523(6) . ?
C119 C121 1.530(7) . ?
C119 C120 1.532(7) . ?
C119 H119 1.0000 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.525(6) . ?
C122 C124 1.535(6) . ?
C122 H122 1.0000 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C130 1.410(6) . ?
C125 C126 1.417(5) . ?
C126 C127 1.396(6) . ?
C126 C131 1.510(6) . ?
C127 C128 1.386(7) . ?
C127 H127 0.9500 . ?
C128 C129 1.364(7) . ?
C128 H128 0.9500 . ?
C129 C130 1.402(6) . ?
C129 H129 0.9500 . ?
C130 C134 1.525(6) . ?
C131 C133 1.530(6) . ?
C131 C132 1.545(6) . ?
C131 H131 1.0000 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 C135 1.518(7) . ?
C134 C136 1.521(6) . ?
C134 H134 1.0000 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
C138 C139 1.351(6) . ?
C138 C140 1.498(6) . ?
C139 C141 1.502(6) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 C143 1.518(7) . ?
C142 C144 1.529(6) . ?
C142 H142 1.0000 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C145 C146 1.518(6) . ?
C145 C147 1.522(6) . ?
C145 H145 1.0000 . ?
C146 H14M 0.9800 . ?
C146 H14N 0.9800 . ?
C146 H14O 0.9800 . ?
C147 H14P 0.9800 . ?
C147 H14Q 0.9800 . ?
C147 H14R 0.9800 . ?
C148 H14S 0.9800 . ?
C148 H14T 0.9800 . ?
C148 H14U 0.9800 . ?
C149 H14V 0.9800 . ?
C149 H14W 0.9800 . ?
C149 H14$ 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
Ga21 N201 1.971(3) . ?
Ga21 N202 1.972(3) . ?
Ga21 C237 2.102(3) . ?
Ga21 P201 2.3214(10) . ?
P201 P202 2.0847(14) . ?
P202 C250 1.799(4) . ?
P202 C249 1.816(5) . ?
P202 C248 1.816(5) . ?
N201 C201 1.389(5) . ?
N201 C213 1.426(5) . ?
N202 C202 1.389(5) . ?
N202 C225 1.433(4) . ?
N203 C237 1.358(5) . ?
N203 C238 1.390(5) . ?
N203 C242 1.490(5) . ?
N204 C237 1.350(5) . ?
N204 C239 1.388(5) . ?
N204 C245 1.481(5) . ?
C201 C202 1.383(5) . ?
C201 C205 1.465(5) . ?
C202 C203 1.464(5) . ?
C203 C212 1.373(5) . ?
C203 C204 1.423(5) . ?
C204 C209 1.383(5) . ?
C204 C205 1.431(5) . ?
C205 C206 1.382(5) . ?
C206 C207 1.429(6) . ?
C206 H206 0.9500 . ?
C207 C208 1.373(7) . ?
C207 H207 0.9500 . ?
C208 C209 1.427(6) . ?
C208 H208 0.9500 . ?
C209 C210 1.425(6) . ?
C210 C211 1.362(7) . ?
C210 H210 0.9500 . ?
C211 C212 1.430(6) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C213 C218 1.408(5) . ?
C213 C214 1.420(5) . ?
C214 C215 1.394(6) . ?
C214 C219 1.516(6) . ?
C215 C216 1.368(7) . ?
C215 H215 0.9500 . ?
C216 C217 1.380(7) . ?
C216 H216 0.9500 . ?
C217 C218 1.398(6) . ?
C217 H217 0.9500 . ?
C218 C222 1.528(6) . ?
C219 C221 1.527(6) . ?
C219 C220 1.539(5) . ?
C219 H219 1.0000 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 C223 1.524(7) . ?
C222 C224 1.527(7) . ?
C222 H222 1.0000 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
C224 H22L 0.9800 . ?
C225 C226 1.412(5) . ?
C225 C230 1.412(5) . ?
C226 C227 1.393(6) . ?
C226 C231 1.528(6) . ?
C227 C228 1.394(7) . ?
C227 H227 0.9500 . ?
C228 C229 1.364(7) . ?
C228 H228 0.9500 . ?
C229 C230 1.405(5) . ?
C229 H229 0.9500 . ?
C230 C234 1.522(6) . ?
C231 C232 1.525(7) . ?
C231 C233 1.533(7) . ?
C231 H231 1.0000 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C234 C235 1.529(6) . ?
C234 C236 1.537(6) . ?
C234 H234 1.0000 . ?
C235 H23J 0.9800 . ?
C235 H23K 0.9800 . ?
C235 H23L 0.9800 . ?
C236 H23M 0.9800 . ?
C236 H23N 0.9800 . ?
C236 H23O 0.9800 . ?
C238 C239 1.348(6) . ?
C238 C240 1.500(6) . ?
C239 C241 1.498(6) . ?
C240 H24D 0.9800 . ?
C240 H24E 0.9800 . ?
C240 H24F 0.9800 . ?
C241 H24G 0.9800 . ?
C241 H24H 0.9800 . ?
C241 H24I 0.9800 . ?
C242 C244 1.520(6) . ?
C242 C243 1.523(6) . ?
C242 H242 1.0000 . ?
C243 H24J 0.9800 . ?
C243 H24K 0.9800 . ?
C243 H24L 0.9800 . ?
C244 H24M 0.9800 . ?
C244 H24N 0.9800 . ?
C244 H24O 0.9800 . ?
C245 C246 1.504(7) . ?
C245 C247 1.542(7) . ?
C245 H245 1.0000 . ?
C246 H24P 0.9800 . ?
C246 H24Q 0.9800 . ?
C246 H24R 0.9800 . ?
C247 H24S 0.9800 . ?
C247 H24T 0.9800 . ?
C247 H24U 0.9800 . ?
C248 H24V 0.9800 . ?
C248 H24W 0.9800 . ?
C248 H243 0.9800 . ?
C249 H244 0.9800 . ?
C249 H246 0.9800 . ?
C249 H247 0.9800 . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C1S C2S 1.482(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.484(12) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O1S C3S 1.471(14) . ?
C3S C4S 1.51(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C1T C2T 1.451(16) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T O1T 1.321(12) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
O1T C3T 1.379(11) . ?
C3T C4T 1.431(13) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 88.16(14) . . ?
N1 Ga1 C37 114.43(14) . . ?
N2 Ga1 C37 117.93(14) . . ?
N1 Ga1 P1 121.55(10) . . ?
N2 Ga1 P1 119.95(10) . . ?
C37 Ga1 P1 96.75(10) . . ?
P2 P1 Ga1 103.80(5) . . ?
C50 P2 C49 104.9(3) . . ?
C50 P2 C48 103.6(3) . . ?
C49 P2 C48 102.1(3) . . ?
C50 P2 P1 118.14(16) . . ?
C49 P2 P1 112.9(2) . . ?
C48 P2 P1 113.45(19) . . ?
C1 N1 C13 116.5(3) . . ?
C1 N1 Ga1 105.6(3) . . ?
C13 N1 Ga1 132.6(3) . . ?
C2 N2 C25 119.1(3) . . ?
C2 N2 Ga1 106.1(3) . . ?
C25 N2 Ga1 133.3(3) . . ?
C37 N3 C38 110.4(3) . . ?
C37 N3 C42 123.1(3) . . ?
C38 N3 C42 126.3(3) . . ?
C37 N4 C39 110.2(3) . . ?
C37 N4 C45 121.7(3) . . ?
C39 N4 C45 127.0(3) . . ?
C2 C1 N1 120.4(4) . . ?
C2 C1 C5 108.4(4) . . ?
N1 C1 C5 131.0(4) . . ?
C1 C2 N2 118.9(3) . . ?
C1 C2 C3 110.1(4) . . ?
N2 C2 C3 130.9(4) . . ?
C12 C3 C4 118.6(4) . . ?
C12 C3 C2 136.5(4) . . ?
C4 C3 C2 104.8(4) . . ?
C9 C4 C3 123.7(5) . . ?
C9 C4 C5 124.6(5) . . ?
C3 C4 C5 111.6(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 C1 136.2(4) . . ?
C4 C5 C1 105.1(4) . . ?
C5 C6 C7 118.2(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 121.9(5) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C4 116.3(5) . . ?
C10 C9 C8 128.7(5) . . ?
C4 C9 C8 114.9(5) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 122.0(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C3 C12 C11 118.2(5) . . ?
C3 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 N1 119.0(4) . . ?
C14 C13 C18 120.4(4) . . ?
N1 C13 C18 120.6(4) . . ?
C13 C14 C15 117.6(5) . . ?
C13 C14 C19 121.7(5) . . ?
C15 C14 C19 120.7(5) . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.4(6) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.4(4) . . ?
C17 C18 C22 119.5(5) . . ?
C13 C18 C22 122.1(4) . . ?
C14 C19 C20 113.6(5) . . ?
C14 C19 C21 110.4(5) . . ?
C20 C19 C21 110.1(5) . . ?
C14 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 110.6(4) . . ?
C18 C22 C24 111.2(4) . . ?
C23 C22 C24 110.7(4) . . ?
C18 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 120.2(4) . . ?
C26 C25 C30 118.9(4) . . ?
N2 C25 C30 120.9(4) . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 C31 119.8(5) . . ?
C25 C26 C31 120.5(4) . . ?
C28 C27 C26 121.7(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 122.2(5) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 118.6(4) . . ?
C29 C30 C34 118.7(4) . . ?
C25 C30 C34 122.7(4) . . ?
C26 C31 C32 113.1(5) . . ?
C26 C31 C33 108.7(4) . . ?
C32 C31 C33 112.3(5) . . ?
C26 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.4(4) . . ?
C30 C34 C36 112.2(4) . . ?
C35 C34 C36 109.5(4) . . ?
C30 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 N3 105.6(3) . . ?
N4 C37 Ga1 129.0(3) . . ?
N3 C37 Ga1 124.1(3) . . ?
C39 C38 N3 106.8(4) . . ?
C39 C38 C40 128.3(4) . . ?
N3 C38 C40 124.8(4) . . ?
C38 C39 N4 106.9(4) . . ?
C38 C39 C41 128.1(4) . . ?
N4 C39 C41 125.0(4) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 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 C43 110.1(4) . . ?
N3 C42 C44 112.8(4) . . ?
C43 C42 C44 113.5(4) . . ?
N3 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
C44 C42 H42 106.7 . . ?
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 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C46 110.0(4) . . ?
N4 C45 C47 114.0(4) . . ?
C46 C45 C47 111.9(4) . . ?
N4 C45 H45 106.8 . . ?
C46 C45 H45 106.8 . . ?
C47 C45 H45 106.8 . . ?
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 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P2 C48 H48A 109.5 . . ?
P2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
P2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P2 C49 H49A 109.5 . . ?
P2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
P2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P2 C50 H50A 109.5 . . ?
P2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
P2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N102 Ga11 N101 87.59(13) . . ?
N102 Ga11 C137 114.20(13) . . ?
N101 Ga11 C137 119.24(13) . . ?
N102 Ga11 P101 123.53(9) . . ?
N101 Ga11 P101 120.94(9) . . ?
C137 Ga11 P101 93.87(10) . . ?
P102 P101 Ga11 103.73(5) . . ?
C150 P102 C149 103.8(2) . . ?
C150 P102 C148 105.8(2) . . ?
C149 P102 C148 101.8(3) . . ?
C150 P102 P101 117.75(15) . . ?
C149 P102 P101 113.89(17) . . ?
C148 P102 P101 112.15(19) . . ?
C101 N101 C113 119.1(3) . . ?
C101 N101 Ga11 106.7(2) . . ?
C113 N101 Ga11 130.7(2) . . ?
C102 N102 C125 117.3(3) . . ?
C102 N102 Ga11 106.7(2) . . ?
C125 N102 Ga11 132.7(2) . . ?
C137 N103 C138 110.6(3) . . ?
C137 N103 C142 122.3(3) . . ?
C138 N103 C142 126.5(3) . . ?
C137 N104 C139 110.7(3) . . ?
C137 N104 C145 122.7(3) . . ?
C139 N104 C145 126.2(3) . . ?
C102 C101 N101 119.0(3) . . ?
C102 C101 C105 109.5(3) . . ?
N101 C101 C105 131.4(3) . . ?
C101 C102 N102 119.4(3) . . ?
C101 C102 C103 108.9(3) . . ?
N102 C102 C103 131.7(3) . . ?
C112 C103 C104 117.2(4) . . ?
C112 C103 C102 137.1(4) . . ?
C104 C103 C102 105.7(3) . . ?
C109 C104 C103 124.8(4) . . ?
C109 C104 C105 124.4(4) . . ?
C103 C104 C105 110.7(3) . . ?
C106 C105 C104 117.7(4) . . ?
C106 C105 C101 137.1(4) . . ?
C104 C105 C101 105.2(3) . . ?
C105 C106 C107 118.8(4) . . ?
C105 C106 H106 120.6 . . ?
C107 C106 H106 120.6 . . ?
C108 C107 C106 123.4(4) . . ?
C108 C107 H107 118.3 . . ?
C106 C107 H107 118.3 . . ?
C107 C108 C109 119.2(4) . . ?
C107 C108 H108 120.4 . . ?
C109 C108 H108 120.4 . . ?
C104 C109 C110 116.1(4) . . ?
C104 C109 C108 116.5(4) . . ?
C110 C109 C108 127.4(4) . . ?
C111 C110 C109 119.9(4) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C110 C111 C112 123.0(4) . . ?
C110 C111 H111 118.5 . . ?
C112 C111 H111 118.5 . . ?
C103 C112 C111 119.0(4) . . ?
C103 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C118 C113 C114 119.3(3) . . ?
C118 C113 N101 121.3(3) . . ?
C114 C113 N101 119.3(3) . . ?
C115 C114 C113 118.9(4) . . ?
C115 C114 C119 120.4(4) . . ?
C113 C114 C119 120.5(4) . . ?
C116 C115 C114 121.3(4) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C115 C116 C117 120.1(4) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C118 120.9(4) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C117 C118 C113 119.3(4) . . ?
C117 C118 C122 117.2(4) . . ?
C113 C118 C122 123.5(3) . . ?
C114 C119 C121 109.0(4) . . ?
C114 C119 C120 113.4(4) . . ?
C121 C119 C120 110.0(4) . . ?
C114 C119 H119 108.1 . . ?
C121 C119 H119 108.1 . . ?
C120 C119 H119 108.1 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C118 C122 C123 110.9(4) . . ?
C118 C122 C124 111.7(4) . . ?
C123 C122 C124 109.7(4) . . ?
C118 C122 H122 108.2 . . ?
C123 C122 H122 108.2 . . ?
C124 C122 H122 108.2 . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C122 C124 H12J 109.5 . . ?
C122 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C122 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C130 C125 C126 120.2(4) . . ?
C130 C125 N102 120.7(3) . . ?
C126 C125 N102 119.1(3) . . ?
C127 C126 C125 118.4(4) . . ?
C127 C126 C131 120.4(4) . . ?
C125 C126 C131 121.1(4) . . ?
C128 C127 C126 121.4(4) . . ?
C128 C127 H127 119.3 . . ?
C126 C127 H127 119.3 . . ?
C129 C128 C127 119.8(4) . . ?
C129 C128 H128 120.1 . . ?
C127 C128 H128 120.1 . . ?
C128 C129 C130 121.7(4) . . ?
C128 C129 H129 119.1 . . ?
C130 C129 H129 119.1 . . ?
C129 C130 C125 118.5(4) . . ?
C129 C130 C134 119.1(4) . . ?
C125 C130 C134 122.5(4) . . ?
C126 C131 C133 109.9(4) . . ?
C126 C131 C132 113.4(4) . . ?
C133 C131 C132 110.1(3) . . ?
C126 C131 H131 107.8 . . ?
C133 C131 H131 107.8 . . ?
C132 C131 H131 107.8 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C135 C134 C136 110.6(4) . . ?
C135 C134 C130 111.5(4) . . ?
C136 C134 C130 111.6(4) . . ?
C135 C134 H134 107.6 . . ?
C136 C134 H134 107.6 . . ?
C130 C134 H134 107.6 . . ?
C134 C135 H13G 109.5 . . ?
C134 C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C134 C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C134 C136 H13J 109.5 . . ?
C134 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C134 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
N104 C137 N103 105.1(3) . . ?
N104 C137 Ga11 124.7(3) . . ?
N103 C137 Ga11 128.4(3) . . ?
C139 C138 N103 106.4(4) . . ?
C139 C138 C140 128.6(4) . . ?
N103 C138 C140 125.0(4) . . ?
C138 C139 N104 107.2(4) . . ?
C138 C139 C141 128.1(4) . . ?
N104 C139 C141 124.7(4) . . ?
C138 C140 H14A 109.5 . . ?
C138 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C138 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
N103 C142 C143 109.9(4) . . ?
N103 C142 C144 113.7(4) . . ?
C143 C142 C144 112.5(4) . . ?
N103 C142 H142 106.7 . . ?
C143 C142 H142 106.7 . . ?
C144 C142 H142 106.7 . . ?
C142 C143 H14G 109.5 . . ?
C142 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C142 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C142 C144 H14J 109.5 . . ?
C142 C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
C142 C144 H14L 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
N104 C145 C146 110.5(3) . . ?
N104 C145 C147 112.8(4) . . ?
C146 C145 C147 112.3(3) . . ?
N104 C145 H145 107.0 . . ?
C146 C145 H145 107.0 . . ?
C147 C145 H145 107.0 . . ?
C145 C146 H14M 109.5 . . ?
C145 C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C145 C146 H14O 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C145 C147 H14P 109.5 . . ?
C145 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
C145 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
P102 C148 H14S 109.5 . . ?
P102 C148 H14T 109.5 . . ?
H14S C148 H14T 109.5 . . ?
P102 C148 H14U 109.5 . . ?
H14S C148 H14U 109.5 . . ?
H14T C148 H14U 109.5 . . ?
P102 C149 H14V 109.5 . . ?
P102 C149 H14W 109.5 . . ?
H14V C149 H14W 109.5 . . ?
P102 C149 H14$ 109.5 . . ?
H14V C149 H14$ 109.5 . . ?
H14W C149 H14$ 109.5 . . ?
P102 C150 H15A 109.5 . . ?
P102 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
P102 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
N201 Ga21 N202 87.78(13) . . ?
N201 Ga21 C237 114.39(14) . . ?
N202 Ga21 C237 119.38(14) . . ?
N201 Ga21 P201 123.01(9) . . ?
N202 Ga21 P201 120.01(9) . . ?
C237 Ga21 P201 94.71(10) . . ?
P202 P201 Ga21 103.68(5) . . ?
C250 P202 C249 105.0(2) . . ?
C250 P202 C248 103.6(2) . . ?
C249 P202 C248 101.4(2) . . ?
C250 P202 P201 117.69(15) . . ?
C249 P202 P201 113.37(18) . . ?
C248 P202 P201 113.98(17) . . ?
C201 N201 C213 117.6(3) . . ?
C201 N201 Ga21 106.6(2) . . ?
C213 N201 Ga21 132.8(2) . . ?
C202 N202 C225 118.4(3) . . ?
C202 N202 Ga21 106.6(2) . . ?
C225 N202 Ga21 131.7(2) . . ?
C237 N203 C238 110.4(3) . . ?
C237 N203 C242 123.5(3) . . ?
C238 N203 C242 126.0(3) . . ?
C237 N204 C239 110.5(3) . . ?
C237 N204 C245 122.1(3) . . ?
C239 N204 C245 126.4(3) . . ?
C202 C201 N201 119.1(3) . . ?
C202 C201 C205 109.1(3) . . ?
N201 C201 C205 131.7(3) . . ?
C201 C202 N202 119.1(3) . . ?
C201 C202 C203 109.4(3) . . ?
N202 C202 C203 131.4(3) . . ?
C212 C203 C204 117.5(4) . . ?
C212 C203 C202 137.0(4) . . ?
C204 C203 C202 105.5(3) . . ?
C209 C204 C203 124.7(4) . . ?
C209 C204 C205 124.7(4) . . ?
C203 C204 C205 110.6(3) . . ?
C206 C205 C204 117.6(3) . . ?
C206 C205 C201 136.9(4) . . ?
C204 C205 C201 105.4(3) . . ?
C205 C206 C207 118.5(4) . . ?
C205 C206 H206 120.7 . . ?
C207 C206 H206 120.7 . . ?
C208 C207 C206 122.8(4) . . ?
C208 C207 H207 118.6 . . ?
C206 C207 H207 118.6 . . ?
C207 C208 C209 120.0(4) . . ?
C207 C208 H208 120.0 . . ?
C209 C208 H208 120.0 . . ?
C204 C209 C210 116.2(4) . . ?
C204 C209 C208 116.4(4) . . ?
C210 C209 C208 127.4(4) . . ?
C211 C210 C209 120.2(4) . . ?
C211 C210 H210 119.9 . . ?
C209 C210 H210 119.9 . . ?
C210 C211 C212 122.4(4) . . ?
C210 C211 H211 118.8 . . ?
C212 C211 H211 118.8 . . ?
C203 C212 C211 119.0(4) . . ?
C203 C212 H212 120.5 . . ?
C211 C212 H212 120.5 . . ?
C218 C213 C214 119.8(4) . . ?
C218 C213 N201 120.7(3) . . ?
C214 C213 N201 119.5(3) . . ?
C215 C214 C213 118.1(4) . . ?
C215 C214 C219 120.6(4) . . ?
C213 C214 C219 121.1(4) . . ?
C216 C215 C214 122.2(4) . . ?
C216 C215 H215 118.9 . . ?
C214 C215 H215 118.9 . . ?
C215 C216 C217 119.7(4) . . ?
C215 C216 H216 120.1 . . ?
C217 C216 H216 120.1 . . ?
C216 C217 C218 121.0(4) . . ?
C216 C217 H217 119.5 . . ?
C218 C217 H217 119.5 . . ?
C217 C218 C213 119.0(4) . . ?
C217 C218 C222 118.5(4) . . ?
C213 C218 C222 122.5(4) . . ?
C214 C219 C221 109.2(3) . . ?
C214 C219 C220 113.3(4) . . ?
C221 C219 C220 110.5(4) . . ?
C214 C219 H219 107.9 . . ?
C221 C219 H219 107.9 . . ?
C220 C219 H219 107.9 . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C219 C221 H22D 109.5 . . ?
C219 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C219 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C223 C222 C224 110.7(4) . . ?
C223 C222 C218 111.7(4) . . ?
C224 C222 C218 111.6(4) . . ?
C223 C222 H222 107.5 . . ?
C224 C222 H222 107.5 . . ?
C218 C222 H222 107.5 . . ?
C222 C223 H22G 109.5 . . ?
C222 C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C222 C223 H22I 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C222 C224 H22J 109.5 . . ?
C222 C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
C222 C224 H22L 109.5 . . ?
H22J C224 H22L 109.5 . . ?
H22K C224 H22L 109.5 . . ?
C226 C225 C230 119.7(3) . . ?
C226 C225 N202 119.4(3) . . ?
C230 C225 N202 120.9(3) . . ?
C227 C226 C225 119.3(4) . . ?
C227 C226 C231 119.8(4) . . ?
C225 C226 C231 120.7(4) . . ?
C226 C227 C228 120.9(4) . . ?
C226 C227 H227 119.6 . . ?
C228 C227 H227 119.6 . . ?
C229 C228 C227 119.6(4) . . ?
C229 C228 H228 120.2 . . ?
C227 C228 H228 120.2 . . ?
C228 C229 C230 121.8(4) . . ?
C228 C229 H229 119.1 . . ?
C230 C229 H229 119.1 . . ?
C229 C230 C225 118.6(4) . . ?
C229 C230 C234 117.4(4) . . ?
C225 C230 C234 124.1(3) . . ?
C232 C231 C226 113.2(4) . . ?
C232 C231 C233 110.9(4) . . ?
C226 C231 C233 109.3(4) . . ?
C232 C231 H231 107.7 . . ?
C226 C231 H231 107.7 . . ?
C233 C231 H231 107.7 . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C231 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C231 C233 H23G 109.5 . . ?
C231 C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
C231 C233 H23I 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C230 C234 C235 111.4(4) . . ?
C230 C234 C236 111.8(4) . . ?
C235 C234 C236 110.0(3) . . ?
C230 C234 H234 107.8 . . ?
C235 C234 H234 107.8 . . ?
C236 C234 H234 107.8 . . ?
C234 C235 H23J 109.5 . . ?
C234 C235 H23K 109.5 . . ?
H23J C235 H23K 109.5 . . ?
C234 C235 H23L 109.5 . . ?
H23J C235 H23L 109.5 . . ?
H23K C235 H23L 109.5 . . ?
C234 C236 H23M 109.5 . . ?
C234 C236 H23N 109.5 . . ?
H23M C236 H23N 109.5 . . ?
C234 C236 H23O 109.5 . . ?
H23M C236 H23O 109.5 . . ?
H23N C236 H23O 109.5 . . ?
N204 C237 N203 105.3(3) . . ?
N204 C237 Ga21 128.7(3) . . ?
N203 C237 Ga21 124.1(3) . . ?
C239 C238 N203 106.7(3) . . ?
C239 C238 C240 128.3(4) . . ?
N203 C238 C240 125.0(4) . . ?
C238 C239 N204 107.1(3) . . ?
C238 C239 C241 127.7(4) . . ?
N204 C239 C241 125.2(4) . . ?
C238 C240 H24D 109.5 . . ?
C238 C240 H24E 109.5 . . ?
H24D C240 H24E 109.5 . . ?
C238 C240 H24F 109.5 . . ?
H24D C240 H24F 109.5 . . ?
H24E C240 H24F 109.5 . . ?
C239 C241 H24G 109.5 . . ?
C239 C241 H24H 109.5 . . ?
H24G C241 H24H 109.5 . . ?
C239 C241 H24I 109.5 . . ?
H24G C241 H24I 109.5 . . ?
H24H C241 H24I 109.5 . . ?
N203 C242 C244 112.3(3) . . ?
N203 C242 C243 111.4(3) . . ?
C244 C242 C243 112.9(3) . . ?
N203 C242 H242 106.5 . . ?
C244 C242 H242 106.5 . . ?
C243 C242 H242 106.5 . . ?
C242 C243 H24J 109.5 . . ?
C242 C243 H24K 109.5 . . ?
H24J C243 H24K 109.5 . . ?
C242 C243 H24L 109.5 . . ?
H24J C243 H24L 109.5 . . ?
H24K C243 H24L 109.5 . . ?
C242 C244 H24M 109.5 . . ?
C242 C244 H24N 109.5 . . ?
H24M C244 H24N 109.5 . . ?
C242 C244 H24O 109.5 . . ?
H24M C244 H24O 109.5 . . ?
H24N C244 H24O 109.5 . . ?
N204 C245 C246 109.9(4) . . ?
N204 C245 C247 113.1(4) . . ?
C246 C245 C247 113.1(4) . . ?
N204 C245 H245 106.8 . . ?
C246 C245 H245 106.8 . . ?
C247 C245 H245 106.8 . . ?
C245 C246 H24P 109.5 . . ?
C245 C246 H24Q 109.5 . . ?
H24P C246 H24Q 109.5 . . ?
C245 C246 H24R 109.5 . . ?
H24P C246 H24R 109.5 . . ?
H24Q C246 H24R 109.5 . . ?
C245 C247 H24S 109.5 . . ?
C245 C247 H24T 109.5 . . ?
H24S C247 H24T 109.5 . . ?
C245 C247 H24U 109.5 . . ?
H24S C247 H24U 109.5 . . ?
H24T C247 H24U 109.5 . . ?
P202 C248 H24V 109.5 . . ?
P202 C248 H24W 109.5 . . ?
H24V C248 H24W 109.5 . . ?
P202 C248 H243 109.5 . . ?
H24V C248 H243 109.5 . . ?
H24W C248 H243 109.5 . . ?
P202 C249 H244 109.5 . . ?
P202 C249 H246 109.5 . . ?
H244 C249 H246 109.5 . . ?
P202 C249 H247 109.5 . . ?
H244 C249 H247 109.5 . . ?
H246 C249 H247 109.5 . . ?
P202 C250 H25A 109.5 . . ?
P202 C250 H25B 109.5 . . ?
H25A C250 H25B 109.5 . . ?
P202 C250 H25C 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S O1S 105.0(11) . . ?
C1S C2S H2S1 110.7 . . ?
O1S C2S H2S1 110.7 . . ?
C1S C2S H2S2 110.7 . . ?
O1S C2S H2S2 110.7 . . ?
H2S1 C2S H2S2 108.8 . . ?
C3S O1S C2S 121.0(11) . . ?
O1S C3S C4S 119.6(14) . . ?
O1S C3S H3S1 107.4 . . ?
C4S C3S H3S1 107.4 . . ?
O1S C3S H3S2 107.4 . . ?
C4S C3S H3S2 107.4 . . ?
H3S1 C3S H3S2 107.0 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
O1T C2T C1T 116.2(11) . . ?
O1T C2T H2T1 108.2 . . ?
C1T C2T H2T1 108.2 . . ?
O1T C2T H2T2 108.2 . . ?
C1T C2T H2T2 108.2 . . ?
H2T1 C2T H2T2 107.4 . . ?
C2T O1T C3T 118.5(9) . . ?
O1T C3T C4T 114.4(9) . . ?
O1T C3T H3T1 108.7 . . ?
C4T C3T H3T1 108.7 . . ?
O1T C3T H3T2 108.7 . . ?
C4T C3T H3T2 108.7 . . ?
H3T1 C3T H3T2 107.6 . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?

_refine_diff_density_max         1.460
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.087



