# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mks_001m

_database_code_depnum_ccdc_archive 'CCDC 2184009'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H82 Cl2 Ga2 N4 P2'
_chemical_formula_weight         1107.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   13.7010(18)
_cell_length_b                   13.8715(16)
_cell_length_c                   15.7041(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.336(6)
_cell_angle_gamma                90
_cell_volume                     2878.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9679
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      40.14

_exptl_crystal_description       block
_exptl_crystal_colour            'greenish yellow' #blueish?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.368
_exptl_absorpt_coefficient_mu    1.124
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            72672
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         40.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18029
_reflns_number_gt                14347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An isopropyl group is disordered over two positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+0.6679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18029
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.05089(2) 0.13275(2) 0.62152(2) 0.01090(2) Uani 1 1 d . . . . .
Cl1 Cl 0.17261(2) 0.06680(2) 0.72780(2) 0.02082(4) Uani 1 1 d . . . . .
P1 P -0.05565(2) 0.02967(2) 0.52365(2) 0.02004(5) Uani 1 1 d . . . . .
N1 N 0.12000(5) 0.23320(5) 0.57372(4) 0.01175(10) Uani 1 1 d . . . . .
N2 N -0.02279(5) 0.21625(5) 0.68146(4) 0.01227(10) Uani 1 1 d . . . . .
C1 C 0.14150(6) 0.31567(6) 0.61850(5) 0.01433(12) Uani 1 1 d . . . . .
C2 C 0.10070(7) 0.34190(6) 0.68893(6) 0.01688(13) Uani 1 1 d . . . . .
H2 H 0.132720 0.394500 0.724164 0.020 Uiso 1 1 calc R U . . .
C3 C 0.01857(6) 0.30000(6) 0.71358(5) 0.01443(12) Uani 1 1 d . . . . .
C4 C 0.21247(8) 0.38703(7) 0.59364(7) 0.02349(18) Uani 1 1 d . . . . .
H4A H 0.200245 0.388396 0.529276 0.035 Uiso 1 1 calc R U . . .
H4B H 0.282629 0.367704 0.620715 0.035 Uiso 1 1 calc R U . . .
H4C H 0.200621 0.451321 0.614775 0.035 Uiso 1 1 calc R U . . .
C5 C -0.02340(8) 0.35396(7) 0.77978(7) 0.02208(17) Uani 1 1 d . . . . .
H5A H -0.025885 0.423042 0.766317 0.033 Uiso 1 1 calc R U . . .
H5B H 0.020290 0.343141 0.839376 0.033 Uiso 1 1 calc R U . . .
H5C H -0.091813 0.330647 0.776542 0.033 Uiso 1 1 calc R U . . .
C6 C 0.15325(6) 0.21441(6) 0.49516(5) 0.01229(11) Uani 1 1 d . . . . .
C7 C 0.24928(6) 0.17390(6) 0.50184(5) 0.01347(12) Uani 1 1 d . . . . .
C8 C 0.27566(7) 0.15117(7) 0.42385(6) 0.01886(15) Uani 1 1 d . . . . .
H8 H 0.339883 0.123161 0.427397 0.023 Uiso 1 1 calc R U . . .
C9 C 0.21012(8) 0.16868(9) 0.34184(6) 0.02300(17) Uani 1 1 d . . . . .
H9 H 0.229632 0.153755 0.289634 0.028 Uiso 1 1 calc R U . . .
C10 C 0.11577(8) 0.20816(9) 0.33642(6) 0.02438(19) Uani 1 1 d . . . . .
H10 H 0.071171 0.220366 0.279918 0.029 Uiso 1 1 calc R U . . .
C11 C 0.08458(7) 0.23046(8) 0.41180(6) 0.01961(15) Uani 1 1 d . . . . .
C12 C 0.32496(6) 0.15243(7) 0.58951(6) 0.01722(14) Uani 1 1 d . . . . .
H12 H 0.295979 0.175573 0.637986 0.021 Uiso 1 1 calc R U . . .
C13 C 0.42562(8) 0.20489(10) 0.59758(7) 0.0268(2) Uani 1 1 d . . . . .
H13A H 0.455037 0.183329 0.550345 0.040 Uiso 1 1 calc R U . . .
H13B H 0.472455 0.190291 0.655022 0.040 Uiso 1 1 calc R U . . .
H13C H 0.413632 0.274566 0.592523 0.040 Uiso 1 1 calc R U . . .
C14 C 0.34447(9) 0.04391(9) 0.60145(8) 0.0282(2) Uani 1 1 d . . . . .
H14A H 0.279976 0.010089 0.594137 0.042 Uiso 1 1 calc R U . . .
H14B H 0.388274 0.031405 0.660688 0.042 Uiso 1 1 calc R U . . .
H14C H 0.377644 0.020798 0.557157 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0248(4) 0.2620(3) 0.4025(3) 0.0179(6) Uani 0.53(2) 1 d . . P A 1
H15 H -0.043684 0.241658 0.457103 0.021 Uiso 0.53(2) 1 calc R U P A 1
C16 C -0.0299(3) 0.3716(3) 0.3977(6) 0.0417(13) Uani 0.53(2) 1 d . . P A 1
H16A H -0.007643 0.393721 0.346616 0.063 Uiso 0.53(2) 1 calc R U P A 1
H16B H 0.014402 0.398860 0.451804 0.063 Uiso 0.53(2) 1 calc R U P A 1
H16C H -0.099656 0.392651 0.391644 0.063 Uiso 0.53(2) 1 calc R U P A 1
C17 C -0.1017(5) 0.2178(4) 0.3232(4) 0.0219(7) Uani 0.53(2) 1 d . . P A 1
H17A H -0.087696 0.240306 0.268492 0.033 Uiso 0.53(2) 1 calc R U P A 1
H17B H -0.170163 0.237445 0.324054 0.033 Uiso 0.53(2) 1 calc R U P A 1
H17C H -0.096507 0.147378 0.326393 0.033 Uiso 0.53(2) 1 calc R U P A 1
C15' C -0.0142(6) 0.2875(9) 0.4017(5) 0.0334(15) Uani 0.47(2) 1 d . . P A 2
H15' H -0.030757 0.286420 0.459963 0.040 Uiso 0.47(2) 1 calc R U P A 2
C16' C -0.0084(8) 0.3933(7) 0.3751(4) 0.0495(18) Uani 0.47(2) 1 d . . P A 2
H16D H 0.012831 0.396687 0.320340 0.074 Uiso 0.47(2) 1 calc R U P A 2
H16E H 0.040669 0.427524 0.422127 0.074 Uiso 0.47(2) 1 calc R U P A 2
H16F H -0.075202 0.423257 0.365964 0.074 Uiso 0.47(2) 1 calc R U P A 2
C17' C -0.0997(7) 0.2377(10) 0.3349(7) 0.047(2) Uani 0.47(2) 1 d . . P A 2
H17D H -0.082801 0.232987 0.278227 0.071 Uiso 0.47(2) 1 calc R U P A 2
H17E H -0.162133 0.275068 0.327359 0.071 Uiso 0.47(2) 1 calc R U P A 2
H17F H -0.109453 0.172902 0.356131 0.071 Uiso 0.47(2) 1 calc R U P A 2
C18 C -0.11896(6) 0.18318(6) 0.69224(5) 0.01309(11) Uani 1 1 d . . . . .
C19 C -0.12251(7) 0.12164(6) 0.76262(6) 0.01630(13) Uani 1 1 d . . . . .
C20 C -0.21665(8) 0.08497(8) 0.76608(7) 0.02270(17) Uani 1 1 d . . . . .
H20 H -0.220297 0.043232 0.813096 0.027 Uiso 1 1 calc R U . . .
C21 C -0.30452(8) 0.10832(9) 0.70236(8) 0.02628(19) Uani 1 1 d . . . . .
H21 H -0.367620 0.082441 0.705629 0.032 Uiso 1 1 calc R U . . .
C22 C -0.29998(7) 0.16969(9) 0.63373(7) 0.02486(18) Uani 1 1 d . . . . .
H22 H -0.360585 0.186129 0.590620 0.030 Uiso 1 1 calc R U . . .
C23 C -0.20788(7) 0.20778(7) 0.62682(6) 0.01764(14) Uani 1 1 d . . . . .
C24 C -0.02918(7) 0.09401(8) 0.83494(6) 0.02001(15) Uani 1 1 d . . . . .
H24 H 0.030097 0.129228 0.824133 0.024 Uiso 1 1 calc R U . . .
C25 C -0.04075(10) 0.12448(11) 0.92566(7) 0.0323(2) Uani 1 1 d . . . . .
H25A H -0.053634 0.193977 0.925618 0.048 Uiso 1 1 calc R U . . .
H25B H 0.021582 0.109350 0.971114 0.048 Uiso 1 1 calc R U . . .
H25C H -0.097572 0.089592 0.938205 0.048 Uiso 1 1 calc R U . . .
C26 C -0.00791(9) -0.01443(9) 0.83358(8) 0.0288(2) Uani 1 1 d . . . . .
H26A H 0.000531 -0.032495 0.775620 0.043 Uiso 1 1 calc R U . . .
H26B H -0.064774 -0.050365 0.844910 0.043 Uiso 1 1 calc R U . . .
H26C H 0.054099 -0.029729 0.879345 0.043 Uiso 1 1 calc R U . . .
C27 C -0.20637(8) 0.27591(9) 0.55114(7) 0.02567(19) Uani 1 1 d . . . . .
H27 H -0.136128 0.276451 0.543650 0.031 Uiso 1 1 calc R U . . .
C28 C -0.23265(13) 0.37943(10) 0.57320(10) 0.0398(3) Uani 1 1 d . . . . .
H28A H -0.232926 0.421995 0.523328 0.060 Uiso 1 1 calc R U . . .
H28B H -0.182043 0.402108 0.625862 0.060 Uiso 1 1 calc R U . . .
H28C H -0.299692 0.379984 0.584420 0.060 Uiso 1 1 calc R U . . .
C29 C -0.27852(11) 0.24398(11) 0.46347(8) 0.0351(3) Uani 1 1 d . . . . .
H29A H -0.271015 0.287019 0.416124 0.053 Uiso 1 1 calc R U . . .
H29B H -0.348420 0.246692 0.468078 0.053 Uiso 1 1 calc R U . . .
H29C H -0.262269 0.177811 0.450159 0.053 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 1.9363(7) . ?
Ga1 N1 1.9436(7) . ?
Ga1 Cl1 2.2207(3) . ?
Ga1 P1 2.3131(3) . ?
P1 P1 2.0381(5) 3_556 ?
N1 C1 1.3344(10) . ?
N1 C6 1.4473(10) . ?
N2 C3 1.3320(11) . ?
N2 C18 1.4469(10) . ?
C1 C2 1.4127(12) . ?
C1 C4 1.5095(12) . ?
C2 C3 1.4085(12) . ?
C3 C5 1.5127(11) . ?
C6 C7 1.4089(11) . ?
C6 C11 1.4132(12) . ?
C7 C8 1.4015(11) . ?
C7 C12 1.5179(12) . ?
C8 C9 1.3828(13) . ?
C9 C10 1.3856(14) . ?
C10 C11 1.3955(13) . ?
C11 C15 1.531(5) . ?
C11 C15' 1.539(7) . ?
C12 C14 1.5317(15) . ?
C12 C13 1.5347(14) . ?
C15 C16 1.522(5) . ?
C15 C17 1.530(7) . ?
C15' C17' 1.517(11) . ?
C15' C16' 1.533(7) . ?
C18 C19 1.4076(12) . ?
C18 C23 1.4121(12) . ?
C19 C20 1.4007(13) . ?
C19 C24 1.5178(13) . ?
C20 C21 1.3850(16) . ?
C21 C22 1.3876(16) . ?
C22 C23 1.3985(13) . ?
C23 C27 1.5227(14) . ?
C24 C26 1.5334(16) . ?
C24 C25 1.5339(15) . ?
C27 C29 1.5327(18) . ?
C27 C28 1.542(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 97.40(3) . . ?
N2 Ga1 Cl1 105.39(2) . . ?
N1 Ga1 Cl1 103.88(2) . . ?
N2 Ga1 P1 111.98(2) . . ?
N1 Ga1 P1 118.22(2) . . ?
Cl1 Ga1 P1 117.464(13) . . ?
P1 P1 Ga1 95.182(18) 3_556 . ?
C1 N1 C6 121.88(7) . . ?
C1 N1 Ga1 118.25(5) . . ?
C6 N1 Ga1 119.70(5) . . ?
C3 N2 C18 122.80(6) . . ?
C3 N2 Ga1 118.79(5) . . ?
C18 N2 Ga1 118.38(5) . . ?
N1 C1 C2 123.75(7) . . ?
N1 C1 C4 119.57(7) . . ?
C2 C1 C4 116.68(7) . . ?
C3 C2 C1 128.26(7) . . ?
N2 C3 C2 123.14(7) . . ?
N2 C3 C5 119.40(7) . . ?
C2 C3 C5 117.47(7) . . ?
C7 C6 C11 120.77(7) . . ?
C7 C6 N1 120.44(7) . . ?
C11 C6 N1 118.60(7) . . ?
C8 C7 C6 118.44(7) . . ?
C8 C7 C12 118.45(7) . . ?
C6 C7 C12 123.10(7) . . ?
C9 C8 C7 121.36(8) . . ?
C8 C9 C10 119.48(8) . . ?
C9 C10 C11 121.70(9) . . ?
C10 C11 C6 118.21(8) . . ?
C10 C11 C15 119.6(2) . . ?
C6 C11 C15 121.9(2) . . ?
C10 C11 C15' 119.0(3) . . ?
C6 C11 C15' 121.9(3) . . ?
C7 C12 C14 111.04(8) . . ?
C7 C12 C13 111.42(8) . . ?
C14 C12 C13 109.39(9) . . ?
C16 C15 C17 110.3(4) . . ?
C16 C15 C11 108.7(3) . . ?
C17 C15 C11 114.1(4) . . ?
C17' C15' C16' 109.5(6) . . ?
C17' C15' C11 109.5(6) . . ?
C16' C15' C11 114.5(5) . . ?
C19 C18 C23 121.04(8) . . ?
C19 C18 N2 120.39(7) . . ?
C23 C18 N2 118.38(7) . . ?
C20 C19 C18 118.30(8) . . ?
C20 C19 C24 118.78(8) . . ?
C18 C19 C24 122.92(8) . . ?
C21 C20 C19 121.36(9) . . ?
C20 C21 C22 119.71(9) . . ?
C21 C22 C23 121.25(9) . . ?
C22 C23 C18 118.34(8) . . ?
C22 C23 C27 119.59(8) . . ?
C18 C23 C27 122.05(8) . . ?
C19 C24 C26 111.28(9) . . ?
C19 C24 C25 110.60(8) . . ?
C26 C24 C25 110.48(9) . . ?
C23 C27 C29 112.52(10) . . ?
C23 C27 C28 110.52(10) . . ?
C29 C27 C28 109.72(10) . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_mks_057m

_database_code_depnum_ccdc_archive 'CCDC 2184320'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H102 B Cl2 F20 Ga2 N6 P2'
_chemical_formula_weight         2002.92

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.6151(10)
_cell_length_b                   16.6393(13)
_cell_length_c                   23.1348(18)
_cell_angle_alpha                77.844(3)
_cell_angle_beta                 77.731(3)
_cell_angle_gamma                86.897(3)
_cell_volume                     4638.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      79.99

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             2062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.344
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            283933
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         80.659
_diffrn_reflns_theta_full        67.679
_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             20142
_reflns_number_gt                18999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 The central core of the cation is disordered over two positions. The
 corresponding bond lengths and angles were restrained to be equal (SADI) and
 RIGU restraints were applied to the displacement prarmeters. Due to their close
 proximity C60 and C60' as well as c61 and C61' were refined with additional
 SIMU restraints. The toluene molecule is disorderd over two positions. RIGU
 restraints were used for the refinement of its atoms' displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+4.4979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20142
_refine_ls_number_parameters     1392
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.165
_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 0.20991(9) 0.30882(6) 0.89196(5) 0.01828(14) Uani 0.7342(12) 1 d . . P A
1
Ga2 Ga 0.31913(7) 0.32498(4) 0.64161(4) 0.01736(13) Uani 0.7342(12) 1 d . . P A
1
Cl1 Cl 0.05884(6) 0.38076(5) 0.90868(4) 0.02472(15) Uani 0.7342(12) 1 d . . P A
1
Cl2 Cl 0.45143(7) 0.41011(5) 0.63504(4) 0.02566(16) Uani 0.7342(12) 1 d . . P A
1
P1 P 0.30414(5) 0.33125(4) 0.79096(3) 0.01823(14) Uani 0.7342(12) 1 d . . P A 1
P2 P 0.22735(5) 0.26755(4) 0.73980(3) 0.02098(15) Uani 0.7342(12) 1 d . . P A 1
N5 N 0.3707(3) 0.4954(3) 0.7568(2) 0.0261(9) Uani 0.7342(12) 1 d D . P A 1
N6 N 0.2015(3) 0.4882(2) 0.75504(19) 0.0222(7) Uani 0.7342(12) 1 d D . P A 1
C59 C 0.2892(3) 0.44204(17) 0.76647(13) 0.0204(5) Uani 0.7342(12) 1 d D . P A 1
C60 C 0.3362(6) 0.5749(4) 0.7386(6) 0.0314(19) Uani 0.7342(12) 1 d D U P A 1
C61 C 0.2290(7) 0.5704(4) 0.7393(9) 0.0333(18) Uani 0.7342(12) 1 d D U P A 1
C62 C 0.4840(3) 0.4735(3) 0.75923(19) 0.0365(9) Uani 0.7342(12) 1 d D . P A 1
H62A H 0.529720 0.490214 0.718878 0.055 Uiso 0.7342(12) 1 calc R U P A 1
H62B H 0.490493 0.413911 0.773032 0.055 Uiso 0.7342(12) 1 calc R U P A 1
H62C H 0.507649 0.501718 0.787393 0.055 Uiso 0.7342(12) 1 calc R U P A 1
C63 C 0.0927(2) 0.4591(2) 0.75852(15) 0.0269(6) Uani 0.7342(12) 1 d D . P A 1
H63A H 0.074446 0.473649 0.718466 0.040 Uiso 0.7342(12) 1 calc R U P A 1
H63B H 0.040164 0.484934 0.786996 0.040 Uiso 0.7342(12) 1 calc R U P A 1
H63C H 0.090438 0.399265 0.772443 0.040 Uiso 0.7342(12) 1 calc R U P A 1
C64 C 0.4095(7) 0.6469(4) 0.7257(3) 0.058(2) Uani 0.7342(12) 1 d D . P A 1
H64A H 0.472365 0.639936 0.693903 0.087 Uiso 0.7342(12) 1 calc R U P A 1
H64B H 0.434126 0.650574 0.762426 0.087 Uiso 0.7342(12) 1 calc R U P A 1
H64C H 0.370056 0.697332 0.712163 0.087 Uiso 0.7342(12) 1 calc R U P A 1
C65 C 0.1477(5) 0.6369(3) 0.7254(2) 0.0446(12) Uani 0.7342(12) 1 d D . P A 1
H65A H 0.184581 0.689893 0.710900 0.067 Uiso 0.7342(12) 1 calc R U P A 1
H65B H 0.092907 0.638939 0.762120 0.067 Uiso 0.7342(12) 1 calc R U P A 1
H65C H 0.112561 0.625264 0.694202 0.067 Uiso 0.7342(12) 1 calc R U P A 1
Ga1' Ga 0.2268(3) 0.28751(16) 0.88822(15) 0.0214(4) Uani 0.2658(12) 1 d . . P A
2
Ga2' Ga 0.3361(2) 0.34987(12) 0.63565(11) 0.0188(4) Uani 0.2658(12) 1 d . . P A
2
Cl1' Cl 0.08661(19) 0.37152(13) 0.88417(12) 0.0273(4) Uani 0.2658(12) 1 d . . P
A 2
Cl2' Cl 0.48143(19) 0.42779(14) 0.61233(12) 0.0264(5) Uani 0.2658(12) 1 d . . P
A 2
P1' P 0.31679(14) 0.25716(11) 0.79574(8) 0.0228(4) Uani 0.2658(12) 1 d . . P A
2
P2' P 0.23940(13) 0.34309(10) 0.73498(7) 0.0180(4) Uani 0.2658(12) 1 d . . P A
2
N5' N 0.3455(8) 0.4872(7) 0.7476(6) 0.022(2) Uani 0.2658(12) 1 d D . P A 2
N6' N 0.1776(7) 0.5049(6) 0.7429(5) 0.022(2) Uani 0.2658(12) 1 d D . P A 2
C59' C 0.2570(7) 0.4488(4) 0.7442(4) 0.0182(14) Uani 0.2658(12) 1 d D . P A 2
C60' C 0.3193(15) 0.5692(8) 0.7501(15) 0.025(3) Uani 0.2658(12) 1 d D U P A 2
C61' C 0.2158(17) 0.5817(8) 0.742(2) 0.027(3) Uani 0.2658(12) 1 d D U P A 2
C62' C 0.4528(8) 0.4525(6) 0.7526(5) 0.0299(19) Uani 0.2658(12) 1 d D . P A 2
H62D H 0.454064 0.394082 0.750816 0.045 Uiso 0.2658(12) 1 calc R U P A 2
H62E H 0.468945 0.458373 0.791044 0.045 Uiso 0.2658(12) 1 calc R U P A 2
H62F H 0.507336 0.481691 0.719102 0.045 Uiso 0.2658(12) 1 calc R U P A 2
C63' C 0.0639(6) 0.4894(6) 0.7444(4) 0.0285(18) Uani 0.2658(12) 1 d D . P A 2
H63D H 0.039069 0.528892 0.712075 0.043 Uiso 0.2658(12) 1 calc R U P A 2
H63E H 0.019646 0.495428 0.783578 0.043 Uiso 0.2658(12) 1 calc R U P A 2
H63F H 0.056835 0.433391 0.738596 0.043 Uiso 0.2658(12) 1 calc R U P A 2
C64' C 0.4036(15) 0.6307(10) 0.7462(8) 0.041(4) Uani 0.2658(12) 1 d D . P A 2
H64D H 0.369438 0.684854 0.746835 0.049 Uiso 0.2658(12) 1 calc R U P A 2
H64E H 0.457647 0.633130 0.708573 0.049 Uiso 0.2658(12) 1 calc R U P A 2
H64F H 0.439279 0.614359 0.780720 0.049 Uiso 0.2658(12) 1 calc R U P A 2
C65' C 0.1443(15) 0.6562(9) 0.7422(8) 0.050(4) Uani 0.2658(12) 1 d D . P A 2
H65D H 0.187114 0.703328 0.742910 0.074 Uiso 0.2658(12) 1 calc R U P A 2
H65E H 0.085720 0.646413 0.778190 0.074 Uiso 0.2658(12) 1 calc R U P A 2
H65F H 0.113304 0.667832 0.705887 0.074 Uiso 0.2658(12) 1 calc R U P A 2
N1 N 0.17381(12) 0.19447(10) 0.93544(7) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.29745(12) 0.33265(10) 0.94500(7) 0.0255(3) Uani 1 1 d . . . . .
N3 N 0.38407(12) 0.23942(10) 0.60524(7) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.24676(13) 0.38309(11) 0.57714(7) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.16218(16) 0.17882(12) 0.99556(9) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.19825(16) 0.23198(13) 1.02684(8) 0.0288(4) Uani 1 1 d . . . . .
H2 H 0.171797 0.220984 1.069325 0.035 Uiso 1 1 calc R U . . .
C3 C 0.26773(15) 0.29885(13) 1.00400(8) 0.0276(4) Uani 1 1 d . . . . .
C4 C 0.1110(2) 0.09971(14) 1.03239(10) 0.0397(5) Uani 1 1 d . . . . .
H4A H 0.042619 0.092108 1.020613 0.060 Uiso 1 1 calc R U . . .
H4B H 0.096672 0.101795 1.075375 0.060 Uiso 1 1 calc R U . . .
H4C H 0.160339 0.053661 1.025174 0.060 Uiso 1 1 calc R U . . .
C5 C 0.31230(18) 0.33303(14) 1.04946(9) 0.0358(5) Uani 1 1 d . . . . .
H5A H 0.389670 0.344588 1.034028 0.054 Uiso 1 1 calc R U . . .
H5B H 0.302765 0.292732 1.087705 0.054 Uiso 1 1 calc R U . . .
H5C H 0.273369 0.383935 1.056146 0.054 Uiso 1 1 calc R U . . .
C6 C 0.15508(15) 0.12922(12) 0.90612(8) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.05454(16) 0.12360(12) 0.89050(9) 0.0284(4) Uani 1 1 d . . . . .
C8 C 0.04090(17) 0.06071(14) 0.86130(10) 0.0344(4) Uani 1 1 d . . . . .
H8 H -0.026113 0.056624 0.849656 0.041 Uiso 1 1 calc R U . . .
C9 C 0.12234(19) 0.00440(14) 0.84897(10) 0.0390(5) Uani 1 1 d . . . . .
H9 H 0.111228 -0.038249 0.829362 0.047 Uiso 1 1 calc R U . . .
C10 C 0.22041(18) 0.01046(14) 0.86536(10) 0.0382(5) Uani 1 1 d . . . . .
H10 H 0.276281 -0.028572 0.856884 0.046 Uiso 1 1 calc R U . . .
C11 C 0.23914(17) 0.07250(14) 0.89401(9) 0.0327(4) Uani 1 1 d . . . . .
C12 C -0.03831(15) 0.18283(13) 0.90392(9) 0.0300(4) Uani 1 1 d . . . . .
H12 H -0.015551 0.220688 0.927275 0.036 Uiso 1 1 calc R U . . .
C13 C -0.14018(17) 0.13801(14) 0.94254(10) 0.0374(5) Uani 1 1 d . . . . .
H13A H -0.197394 0.178317 0.951942 0.056 Uiso 1 1 calc R U . . .
H13B H -0.123399 0.105752 0.980184 0.056 Uiso 1 1 calc R U . . .
H13C H -0.164984 0.101256 0.920241 0.056 Uiso 1 1 calc R U . . .
C14 C -0.06346(18) 0.23517(15) 0.84533(11) 0.0406(5) Uani 1 1 d . . . . .
H14A H 0.003606 0.259835 0.819526 0.061 Uiso 1 1 calc R U . . .
H14B H -0.115408 0.278777 0.855000 0.061 Uiso 1 1 calc R U . . .
H14C H -0.094654 0.200360 0.824038 0.061 Uiso 1 1 calc R U . . .
C15 C 0.34938(17) 0.07718(15) 0.91026(11) 0.0397(5) Uani 1 1 d . . . . .
H15 H 0.346531 0.124116 0.931381 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3747(3) -0.0008(2) 0.95345(17) 0.0704(9) Uani 1 1 d . . . . .
H16A H 0.373884 -0.048384 0.934745 0.106 Uiso 1 1 calc R U . . .
H16B H 0.319988 -0.007894 0.991125 0.106 Uiso 1 1 calc R U . . .
H16C H 0.446602 0.003696 0.962193 0.106 Uiso 1 1 calc R U . . .
C17 C 0.4385(2) 0.0955(2) 0.85268(14) 0.0701(10) Uani 1 1 d . . . . .
H17A H 0.447491 0.048179 0.832921 0.105 Uiso 1 1 calc R U . . .
H17B H 0.506931 0.105799 0.863302 0.105 Uiso 1 1 calc R U . . .
H17C H 0.417755 0.144059 0.825076 0.105 Uiso 1 1 calc R U . . .
C18 C 0.38030(16) 0.39520(13) 0.92621(8) 0.0283(4) Uani 1 1 d . . . . .
C19 C 0.35206(18) 0.47704(14) 0.93020(9) 0.0344(4) Uani 1 1 d . . . . .
C20 C 0.4354(2) 0.53465(16) 0.91400(11) 0.0454(6) Uani 1 1 d . . . . .
H20 H 0.418431 0.590631 0.915365 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5420(2) 0.51142(18) 0.89610(12) 0.0503(6) Uani 1 1 d . . . . .
H21 H 0.597693 0.551185 0.886118 0.060 Uiso 1 1 calc R U . . .
C22 C 0.56798(18) 0.43090(17) 0.89260(11) 0.0429(5) Uani 1 1 d . . . . .
H22 H 0.641854 0.415872 0.880522 0.051 Uiso 1 1 calc R U . . .
C23 C 0.48836(16) 0.37089(14) 0.90638(9) 0.0319(4) Uani 1 1 d . . . . .
C24 C 0.23611(18) 0.50493(14) 0.95136(10) 0.0359(5) Uani 1 1 d . . . . .
H24 H 0.189657 0.454959 0.966392 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2260(2) 0.55117(17) 1.00350(11) 0.0475(6) Uani 1 1 d . . . . .
H25A H 0.269181 0.601391 0.989362 0.071 Uiso 1 1 calc R U . . .
H25B H 0.252627 0.515882 1.037128 0.071 Uiso 1 1 calc R U . . .
H25C H 0.149757 0.565638 1.017129 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1944(2) 0.55883(14) 0.89849(10) 0.0400(5) Uani 1 1 d . . . . .
H26A H 0.239975 0.607623 0.882376 0.060 Uiso 1 1 calc R U . . .
H26B H 0.119382 0.575827 0.912489 0.060 Uiso 1 1 calc R U . . .
H26C H 0.197193 0.527580 0.866700 0.060 Uiso 1 1 calc R U . . .
C27 C 0.51836(16) 0.28247(14) 0.90098(10) 0.0344(5) Uani 1 1 d . . . . .
H27 H 0.455989 0.259102 0.889767 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5349(2) 0.22904(19) 0.96109(12) 0.0553(7) Uani 1 1 d . . . . .
H28A H 0.557811 0.173611 0.955188 0.083 Uiso 1 1 calc R U . . .
H28B H 0.466616 0.225999 0.991022 0.083 Uiso 1 1 calc R U . . .
H28C H 0.590833 0.253368 0.975496 0.083 Uiso 1 1 calc R U . . .
C29 C 0.61837(18) 0.27555(17) 0.85173(11) 0.0451(6) Uani 1 1 d . . . . .
H29A H 0.628183 0.218331 0.846889 0.068 Uiso 1 1 calc R U . . .
H29B H 0.682530 0.293136 0.863177 0.068 Uiso 1 1 calc R U . . .
H29C H 0.608574 0.310723 0.813505 0.068 Uiso 1 1 calc R U . . .
C30 C 0.40615(14) 0.24778(12) 0.54512(8) 0.0244(4) Uani 1 1 d . . . . .
C31 C 0.36392(15) 0.31182(12) 0.50679(8) 0.0269(4) Uani 1 1 d . . . . .
H31 H 0.394185 0.316916 0.464936 0.032 Uiso 1 1 calc R U . . .
C32 C 0.28330(16) 0.36956(14) 0.52134(8) 0.0306(4) Uani 1 1 d . . . . .
C33 C 0.47873(17) 0.18565(12) 0.51706(9) 0.0310(4) Uani 1 1 d . . . . .
H33A H 0.478477 0.195280 0.473811 0.046 Uiso 1 1 calc R U . . .
H33B H 0.452283 0.130187 0.536536 0.046 Uiso 1 1 calc R U . . .
H33C H 0.552799 0.190947 0.522512 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2365(2) 0.41717(18) 0.46917(10) 0.0489(7) Uani 1 1 d . . . . .
H34A H 0.286051 0.461423 0.446064 0.073 Uiso 1 1 calc R U . . .
H34B H 0.166056 0.440803 0.484740 0.073 Uiso 1 1 calc R U . . .
H34C H 0.227118 0.380164 0.442849 0.073 Uiso 1 1 calc R U . . .
C35 C 0.40262(15) 0.16094(12) 0.64338(8) 0.0257(4) Uani 1 1 d . . . . .
C36 C 0.50165(15) 0.14408(12) 0.66235(8) 0.0256(4) Uani 1 1 d . . . . .
C37 C 0.51315(17) 0.06789(13) 0.69980(9) 0.0305(4) Uani 1 1 d . . . . .
H37 H 0.579616 0.054479 0.712834 0.037 Uiso 1 1 calc R U . . .
C38 C 0.42994(18) 0.01156(13) 0.71833(9) 0.0335(4) Uani 1 1 d . . . . .
H38 H 0.439514 -0.039715 0.744064 0.040 Uiso 1 1 calc R U . . .
C39 C 0.33262(18) 0.02962(13) 0.69951(9) 0.0342(4) Uani 1 1 d . . . . .
H39 H 0.275824 -0.009427 0.712658 0.041 Uiso 1 1 calc R U . . .
C40 C 0.31693(16) 0.10421(13) 0.66158(9) 0.0301(4) Uani 1 1 d . . . . .
C41 C 0.59363(15) 0.20524(12) 0.64472(9) 0.0269(4) Uani 1 1 d . . . . .
H41 H 0.573728 0.252933 0.614543 0.032 Uiso 1 1 calc R U . . .
C42 C 0.70054(16) 0.16868(13) 0.61565(10) 0.0325(4) Uani 1 1 d . . . . .
H42A H 0.690925 0.149502 0.579853 0.049 Uiso 1 1 calc R U . . .
H42B H 0.722372 0.122310 0.644710 0.049 Uiso 1 1 calc R U . . .
H42C H 0.756809 0.210794 0.603751 0.049 Uiso 1 1 calc R U . . .
C43 C 0.60767(17) 0.23733(14) 0.70012(10) 0.0361(5) Uani 1 1 d . . . . .
H43A H 0.661601 0.281191 0.687505 0.054 Uiso 1 1 calc R U . . .
H43B H 0.632238 0.192306 0.729177 0.054 Uiso 1 1 calc R U . . .
H43C H 0.538133 0.258986 0.719072 0.054 Uiso 1 1 calc R U . . .
C44 C 0.21048(17) 0.12223(14) 0.63964(10) 0.0367(5) Uani 1 1 d . . . . .
H44 H 0.203553 0.183138 0.626357 0.044 Uiso 1 1 calc R U . . .
C45 C 0.2109(2) 0.08297(16) 0.58500(12) 0.0472(6) Uani 1 1 d . . . . .
H45A H 0.140268 0.092190 0.573338 0.071 Uiso 1 1 calc R U . . .
H45B H 0.224886 0.023758 0.595803 0.071 Uiso 1 1 calc R U . . .
H45C H 0.267850 0.107959 0.551063 0.071 Uiso 1 1 calc R U . . .
C46 C 0.11147(19) 0.09263(19) 0.68892(13) 0.0549(7) Uani 1 1 d . . . . .
H46A H 0.045459 0.106990 0.672894 0.082 Uiso 1 1 calc R U . . .
H46B H 0.109391 0.119035 0.723221 0.082 Uiso 1 1 calc R U . . .
H46C H 0.115971 0.032836 0.702291 0.082 Uiso 1 1 calc R U . . .
C47 C 0.16124(15) 0.44331(14) 0.58768(8) 0.0300(4) Uani 1 1 d . . . . .
C48 C 0.18499(17) 0.52738(14) 0.57161(9) 0.0346(5) Uani 1 1 d . . . . .
C49 C 0.09938(18) 0.58300(15) 0.58217(10) 0.0396(5) Uani 1 1 d . . . . .
H49 H 0.113552 0.640302 0.572194 0.048 Uiso 1 1 calc R U . . .
C50 C -0.00518(18) 0.55617(16) 0.60680(11) 0.0420(5) Uani 1 1 d . . . . .
H50 H -0.062301 0.595027 0.613014 0.050 Uiso 1 1 calc R U . . .
C51 C -0.02724(17) 0.47343(16) 0.62243(10) 0.0389(5) Uani 1 1 d . . . . .
H51 H -0.099626 0.455828 0.639479 0.047 Uiso 1 1 calc R U . . .
C52 C 0.05501(16) 0.41481(14) 0.61366(9) 0.0321(4) Uani 1 1 d . . . . .
C53 C 0.29729(19) 0.56225(15) 0.54188(11) 0.0458(6) Uani 1 1 d . . . . .
H53 H 0.347338 0.515518 0.533426 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2949(3) 0.6218(2) 0.48158(14) 0.0861(14) Uani 1 1 d . . . . .
H54A H 0.369338 0.635980 0.460063 0.129 Uiso 1 1 calc R U . . .
H54B H 0.254921 0.671873 0.489370 0.129 Uiso 1 1 calc R U . . .
H54C H 0.259038 0.595540 0.456842 0.129 Uiso 1 1 calc R U . . .
C55 C 0.3421(2) 0.60600(15) 0.58341(15) 0.0562(8) Uani 1 1 d . . . . .
H55A H 0.415281 0.625898 0.563622 0.084 Uiso 1 1 calc R U . . .
H55B H 0.345064 0.567476 0.621445 0.084 Uiso 1 1 calc R U . . .
H55C H 0.294761 0.652644 0.591738 0.084 Uiso 1 1 calc R U . . .
C56 C 0.02862(16) 0.32387(15) 0.62983(10) 0.0369(5) Uani 1 1 d . . . . .
H56 H 0.092272 0.293885 0.643959 0.044 Uiso 1 1 calc R U . . .
C57 C 0.0141(2) 0.29221(18) 0.57423(12) 0.0506(6) Uani 1 1 d . . . . .
H57A H -0.043336 0.324049 0.556827 0.076 Uiso 1 1 calc R U . . .
H57B H -0.005872 0.234062 0.586321 0.076 Uiso 1 1 calc R U . . .
H57C H 0.082249 0.298337 0.544096 0.076 Uiso 1 1 calc R U . . .
C58 C -0.07050(19) 0.30220(18) 0.68096(13) 0.0510(6) Uani 1 1 d . . . . .
H58A H -0.135694 0.326441 0.667275 0.077 Uiso 1 1 calc R U . . .
H58B H -0.061555 0.323957 0.715831 0.077 Uiso 1 1 calc R U . . .
H58C H -0.077830 0.242318 0.692594 0.077 Uiso 1 1 calc R U . . .
F12_1 F 0.29387(9) 0.30467(7) 0.35319(5) 0.0326(2) Uani 1 1 d . . . . .
F13_1 F 0.28429(10) 0.46429(7) 0.31134(6) 0.0399(3) Uani 1 1 d . . . . .
F14_1 F 0.19291(11) 0.52626(7) 0.21416(7) 0.0480(3) Uani 1 1 d . . . . .
F15_1 F 0.10762(12) 0.42027(8) 0.16051(6) 0.0475(3) Uani 1 1 d . . . . .
F16_1 F 0.10915(10) 0.25979(7) 0.20401(6) 0.0350(3) Uani 1 1 d . . . . .
F22_1 F 0.16694(9) 0.04273(7) 0.42578(5) 0.0331(3) Uani 1 1 d . . . . .
F23_1 F 0.32457(10) -0.02384(7) 0.47959(5) 0.0357(3) Uani 1 1 d . . . . .
F24_1 F 0.53329(10) 0.03026(8) 0.43694(6) 0.0367(3) Uani 1 1 d . . . . .
F25_1 F 0.57767(9) 0.15290(8) 0.33743(6) 0.0358(3) Uani 1 1 d . . . . .
F26_1 F 0.42392(8) 0.21435(7) 0.27807(5) 0.0285(2) Uani 1 1 d . . . . .
F32_1 F 0.11575(9) 0.21212(8) 0.42581(5) 0.0365(3) Uani 1 1 d . . . . .
F33_1 F -0.08796(11) 0.21102(9) 0.48691(6) 0.0451(3) Uani 1 1 d . . . . .
F34_1 F -0.25314(9) 0.17222(8) 0.43874(6) 0.0433(3) Uani 1 1 d . . . . .
F35_1 F -0.20605(9) 0.12724(8) 0.32927(6) 0.0395(3) Uani 1 1 d . . . . .
F36_1 F -0.00441(9) 0.11913(8) 0.27044(5) 0.0332(3) Uani 1 1 d . . . . .
F41_1 F 0.13119(9) 0.00017(7) 0.32229(5) 0.0326(2) Uani 1 1 d . . . . .
F42_1 F 0.17665(11) -0.09661(8) 0.24194(7) 0.0426(3) Uani 1 1 d . . . . .
F43_1 F 0.29786(11) -0.04008(9) 0.12969(6) 0.0463(3) Uani 1 1 d . . . . .
F44_1 F 0.37415(11) 0.11664(9) 0.10038(5) 0.0431(3) Uani 1 1 d . . . . .
F45_1 F 0.32808(9) 0.21535(7) 0.17881(5) 0.0326(3) Uani 1 1 d . . . . .
C11_1 C 0.20478(14) 0.27126(11) 0.27992(8) 0.0230(4) Uani 1 1 d . . . . .
C12_1 C 0.24655(15) 0.32853(12) 0.30489(9) 0.0265(4) Uani 1 1 d . . . . .
C13_1 C 0.24349(15) 0.41289(12) 0.28369(10) 0.0306(4) Uani 1 1 d . . . . .
C14_1 C 0.19758(17) 0.44450(12) 0.23496(10) 0.0345(5) Uani 1 1 d . . . . .
C15_1 C 0.15404(17) 0.39129(13) 0.20832(9) 0.0339(5) Uani 1 1 d . . . . .
C16_1 C 0.15717(15) 0.30758(12) 0.23151(9) 0.0280(4) Uani 1 1 d . . . . .
C21_1 C 0.28546(14) 0.13443(11) 0.34912(8) 0.0214(3) Uani 1 1 d . . . . .
C22_1 C 0.26727(15) 0.07250(11) 0.40095(8) 0.0246(4) Uani 1 1 d . . . . .
C23_1 C 0.34826(16) 0.03700(11) 0.43064(8) 0.0266(4) Uani 1 1 d . . . . .
C24_1 C 0.45300(16) 0.06374(12) 0.40965(9) 0.0272(4) Uani 1 1 d . . . . .
C25_1 C 0.47558(15) 0.12546(12) 0.35900(9) 0.0263(4) Uani 1 1 d . . . . .
C26_1 C 0.39347(14) 0.15715(11) 0.32966(8) 0.0227(3) Uani 1 1 d . . . . .
C31_1 C 0.06867(14) 0.16319(11) 0.34538(8) 0.0234(4) Uani 1 1 d . . . . .
C32_1 C 0.03919(15) 0.18730(12) 0.40055(9) 0.0275(4) Uani 1 1 d . . . . .
C33_1 C -0.06631(16) 0.18850(13) 0.43311(9) 0.0318(4) Uani 1 1 d . . . . .
C34_1 C -0.14974(15) 0.16807(12) 0.40929(10) 0.0313(4) Uani 1 1 d . . . . .
C35_1 C -0.12578(15) 0.14565(12) 0.35429(10) 0.0292(4) Uani 1 1 d . . . . .
C36_1 C -0.01852(15) 0.14285(11) 0.32394(9) 0.0257(4) Uani 1 1 d . . . . .
C41_1 C 0.22312(14) 0.11444(11) 0.25486(8) 0.0232(4) Uani 1 1 d . . . . .
C42_1 C 0.19042(15) 0.03297(12) 0.26736(9) 0.0266(4) Uani 1 1 d . . . . .
C43_1 C 0.21363(16) -0.01917(13) 0.22669(10) 0.0315(4) Uani 1 1 d . . . . .
C44_1 C 0.27508(16) 0.00898(14) 0.17018(10) 0.0336(5) Uani 1 1 d . . . . .
C45_1 C 0.31309(16) 0.08834(14) 0.15547(9) 0.0314(4) Uani 1 1 d . . . . .
C46_1 C 0.28710(15) 0.13849(12) 0.19741(9) 0.0262(4) Uani 1 1 d . . . . .
B1_1 B 0.19593(15) 0.17062(12) 0.30738(9) 0.0206(4) Uani 1 1 d . . . . .
C1_2 C 0.6953(2) 0.20903(16) 0.13131(12) 0.0298(7) Uani 0.775(5) 1 d . . P B 3
C2_2 C 0.7381(4) 0.1998(2) 0.18263(16) 0.0326(8) Uani 0.775(5) 1 d . . P B 3
H2_2 H 0.691753 0.185238 0.221307 0.039 Uiso 0.775(5) 1 calc R U P B 3
C3_2 C 0.8476(3) 0.21135(19) 0.17844(14) 0.0376(7) Uani 0.775(5) 1 d . . P B 3
H3_2 H 0.875472 0.205074 0.214190 0.045 Uiso 0.775(5) 1 calc R U P B 3
C4_2 C 0.9160(2) 0.23182(18) 0.12303(16) 0.0394(8) Uani 0.775(5) 1 d . . P B 3
H4_2 H 0.990918 0.240397 0.120323 0.047 Uiso 0.775(5) 1 calc R U P B 3
C5_2 C 0.8752(3) 0.2398(2) 0.07132(17) 0.0394(8) Uani 0.775(5) 1 d . . P B 3
H5_2 H 0.922357 0.253333 0.032809 0.047 Uiso 0.775(5) 1 calc R U P B 3
C6_2 C 0.7662(3) 0.2283(4) 0.0753(2) 0.0334(10) Uani 0.775(5) 1 d . . P B 3
H6_2 H 0.739030 0.233617 0.039403 0.040 Uiso 0.775(5) 1 calc R U P B 3
C7_2 C 0.5760(3) 0.1984(2) 0.1363(2) 0.0435(8) Uani 0.775(5) 1 d . . P B 3
H7A_2 H 0.558881 0.213280 0.095963 0.065 Uiso 0.775(5) 1 calc R U P B 3
H7B_2 H 0.534886 0.234088 0.162009 0.065 Uiso 0.775(5) 1 calc R U P B 3
H7C_2 H 0.556520 0.140981 0.154071 0.065 Uiso 0.775(5) 1 calc R U P B 3
C1_3 C 0.8178(10) 0.2278(6) 0.1039(6) 0.042(3) Uani 0.225(5) 1 d . . P B 4
C2_3 C 0.7948(12) 0.2010(7) 0.1685(6) 0.033(2) Uani 0.225(5) 1 d . . P B 4
H2_3 H 0.851317 0.195242 0.190472 0.039 Uiso 0.225(5) 1 calc R U P B 4
C3_3 C 0.6899(11) 0.1839(8) 0.1974(6) 0.034(3) Uani 0.225(5) 1 d . . P B 4
H3_3 H 0.674861 0.164266 0.239964 0.041 Uiso 0.225(5) 1 calc R U P B 4
C6_3 C 0.7301(14) 0.2384(14) 0.0751(9) 0.041(4) Uani 0.225(5) 1 d . . P B 4
H6_3 H 0.742908 0.258665 0.032687 0.049 Uiso 0.225(5) 1 calc R U P B 4
C7_3 C 0.9301(14) 0.2468(11) 0.0706(8) 0.068(5) Uani 0.225(5) 1 d . . P B 4
H7A_3 H 0.929979 0.296620 0.039194 0.102 Uiso 0.225(5) 1 calc R U P B 4
H7B_3 H 0.960232 0.200744 0.051750 0.102 Uiso 0.225(5) 1 calc R U P B 4
H7C_3 H 0.974458 0.255672 0.098619 0.102 Uiso 0.225(5) 1 calc R U P B 4
C5_3 C 0.6256(10) 0.2204(6) 0.1062(5) 0.036(2) Uani 0.225(5) 1 d . . P B 4
H5_3 H 0.567629 0.226242 0.085221 0.043 Uiso 0.225(5) 1 calc R U P B 4
C4_3 C 0.6061(9) 0.1939(6) 0.1681(5) 0.034(2) Uani 0.225(5) 1 d . . P B 4
H4_3 H 0.534120 0.182519 0.190206 0.040 Uiso 0.225(5) 1 calc R U P B 4


_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 1.9261(19) . ?
Ga1 N1 1.983(2) . ?
Ga1 Cl1 2.2021(10) . ?
Ga1 P1 2.3479(13) . ?
Ga2 N3 1.8686(18) . ?
Ga2 N4 1.9669(18) . ?
Ga2 Cl2 2.2074(10) . ?
Ga2 P2 2.3456(10) . ?
P1 C59 1.823(3) . ?
P1 P2 2.1423(8) . ?
N5 C59 1.346(4) . ?
N5 C60 1.377(7) . ?
N5 C62 1.466(5) . ?
N6 C59 1.353(4) . ?
N6 C61 1.383(7) . ?
N6 C63 1.461(4) . ?
C60 C61 1.355(7) . ?
C60 C64 1.494(6) . ?
C61 C65 1.498(7) . ?
Ga1' N1 1.768(4) . ?
Ga1' N2 2.017(4) . ?
Ga1' Cl1' 2.200(3) . ?
Ga1' P1' 2.341(3) . ?
Ga2' N4 1.917(3) . ?
Ga2' N3 2.117(3) . ?
Ga2' Cl2' 2.208(3) . ?
Ga2' P2' 2.345(3) . ?
P1' P2' 2.135(2) . ?
P2' C59' 1.846(7) . ?
N5' C59' 1.341(9) . ?
N5' C60' 1.397(12) . ?
N5' C62' 1.460(10) . ?
N6' C59' 1.332(9) . ?
N6' C61' 1.384(13) . ?
N6' C63' 1.462(10) . ?
C60' C61' 1.359(15) . ?
C60' C64' 1.491(13) . ?
C61' C65' 1.494(12) . ?
N1 C1 1.337(2) . ?
N1 C6 1.449(2) . ?
N2 C3 1.342(2) . ?
N2 C18 1.449(2) . ?
N3 C30 1.338(2) . ?
N3 C35 1.452(2) . ?
N4 C32 1.337(2) . ?
N4 C47 1.450(2) . ?
C1 C2 1.402(3) . ?
C1 C4 1.504(3) . ?
C2 C3 1.395(3) . ?
C3 C5 1.511(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.513(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.393(3) . ?
C11 C15 1.526(3) . ?
C12 C13 1.530(3) . ?
C12 C14 1.534(3) . ?
C15 C16 1.526(4) . ?
C15 C17 1.536(4) . ?
C18 C19 1.406(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.399(3) . ?
C19 C24 1.521(3) . ?
C20 C21 1.379(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.395(3) . ?
C23 C27 1.523(3) . ?
C24 C26 1.529(3) . ?
C24 C25 1.542(3) . ?
C27 C29 1.527(3) . ?
C27 C28 1.533(3) . ?
C30 C31 1.395(3) . ?
C30 C33 1.502(3) . ?
C31 C32 1.398(3) . ?
C32 C34 1.511(3) . ?
C35 C36 1.405(3) . ?
C35 C40 1.409(3) . ?
C36 C37 1.397(3) . ?
C36 C41 1.517(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.385(3) . ?
C39 C40 1.392(3) . ?
C40 C44 1.527(3) . ?
C41 C42 1.529(3) . ?
C41 C43 1.534(3) . ?
C44 C46 1.526(3) . ?
C44 C45 1.539(3) . ?
C47 C48 1.401(3) . ?
C47 C52 1.410(3) . ?
C48 C49 1.399(3) . ?
C48 C53 1.524(3) . ?
C49 C50 1.379(3) . ?
C50 C51 1.376(4) . ?
C51 C52 1.398(3) . ?
C52 C56 1.518(3) . ?
C53 C55 1.531(4) . ?
C53 C54 1.537(3) . ?
C56 C58 1.528(3) . ?
C56 C57 1.537(3) . ?
F12_1 C12_1 1.354(2) . ?
F13_1 C13_1 1.350(2) . ?
F14_1 C14_1 1.347(2) . ?
F15_1 C15_1 1.349(2) . ?
F16_1 C16_1 1.354(2) . ?
F22_1 C22_1 1.348(2) . ?
F23_1 C23_1 1.343(2) . ?
F24_1 C24_1 1.341(2) . ?
F25_1 C25_1 1.346(2) . ?
F26_1 C26_1 1.358(2) . ?
F32_1 C32_1 1.353(2) . ?
F33_1 C33_1 1.344(2) . ?
F34_1 C34_1 1.343(2) . ?
F35_1 C35_1 1.346(2) . ?
F36_1 C36_1 1.350(2) . ?
F41_1 C42_1 1.349(2) . ?
F42_1 C43_1 1.344(2) . ?
F43_1 C44_1 1.345(2) . ?
F44_1 C45_1 1.345(2) . ?
F45_1 C46_1 1.354(2) . ?
C11_1 C12_1 1.391(3) . ?
C11_1 C16_1 1.394(3) . ?
C11_1 B1_1 1.662(3) . ?
C12_1 C13_1 1.387(3) . ?
C13_1 C14_1 1.370(3) . ?
C14_1 C15_1 1.375(3) . ?
C15_1 C16_1 1.385(3) . ?
C21_1 C26_1 1.388(2) . ?
C21_1 C22_1 1.393(3) . ?
C21_1 B1_1 1.648(3) . ?
C22_1 C23_1 1.388(3) . ?
C23_1 C24_1 1.371(3) . ?
C24_1 C25_1 1.375(3) . ?
C25_1 C26_1 1.379(2) . ?
C31_1 C36_1 1.383(3) . ?
C31_1 C32_1 1.388(3) . ?
C31_1 B1_1 1.656(3) . ?
C32_1 C33_1 1.384(3) . ?
C33_1 C34_1 1.375(3) . ?
C34_1 C35_1 1.369(3) . ?
C35_1 C36_1 1.389(3) . ?
C41_1 C46_1 1.390(3) . ?
C41_1 C42_1 1.391(3) . ?
C41_1 B1_1 1.654(3) . ?
C42_1 C43_1 1.387(3) . ?
C43_1 C44_1 1.371(3) . ?
C44_1 C45_1 1.378(3) . ?
C45_1 C46_1 1.386(3) . ?
C1_2 C2_2 1.382(4) . ?
C1_2 C6_2 1.394(5) . ?
C1_2 C7_2 1.502(4) . ?
C2_2 C3_2 1.385(5) . ?
C3_2 C4_2 1.372(5) . ?
C4_2 C5_2 1.379(5) . ?
C5_2 C6_2 1.380(6) . ?
C1_3 C6_3 1.39(2) . ?
C1_3 C2_3 1.436(19) . ?
C1_3 C7_3 1.477(17) . ?
C2_3 C3_3 1.366(17) . ?
C3_3 C4_3 1.358(18) . ?
C6_3 C5_3 1.38(2) . ?
C5_3 C4_3 1.380(16) . ?

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 96.57(8) . . ?
N2 Ga1 Cl1 106.28(6) . . ?
N1 Ga1 Cl1 105.95(7) . . ?
N2 Ga1 P1 112.02(7) . . ?
N1 Ga1 P1 118.73(6) . . ?
Cl1 Ga1 P1 115.17(6) . . ?
N3 Ga2 N4 99.03(8) . . ?
N3 Ga2 Cl2 105.72(6) . . ?
N4 Ga2 Cl2 101.77(6) . . ?
N3 Ga2 P2 108.10(6) . . ?
N4 Ga2 P2 124.00(6) . . ?
Cl2 Ga2 P2 115.82(5) . . ?
C59 P1 P2 110.32(11) . . ?
C59 P1 Ga1 102.17(9) . . ?
P2 P1 Ga1 110.25(4) . . ?
P1 P2 Ga2 100.12(3) . . ?
C59 N5 C60 110.9(4) . . ?
C59 N5 C62 125.8(4) . . ?
C60 N5 C62 123.1(4) . . ?
C59 N6 C61 109.6(4) . . ?
C59 N6 C63 127.3(3) . . ?
C61 N6 C63 123.2(4) . . ?
N5 C59 N6 105.9(3) . . ?
N5 C59 P1 123.5(3) . . ?
N6 C59 P1 130.6(3) . . ?
C61 C60 N5 106.2(5) . . ?
C61 C60 C64 131.4(7) . . ?
N5 C60 C64 122.4(6) . . ?
C60 C61 N6 107.4(4) . . ?
C60 C61 C65 130.6(6) . . ?
N6 C61 C65 122.0(6) . . ?
N1 Ga1' N2 100.68(17) . . ?
N1 Ga1' Cl1' 105.36(17) . . ?
N2 Ga1' Cl1' 100.29(11) . . ?
N1 Ga1' P1' 107.46(13) . . ?
N2 Ga1' P1' 125.22(16) . . ?
Cl1' Ga1' P1' 115.49(16) . . ?
N4 Ga2' N3 92.52(12) . . ?
N4 Ga2' Cl2' 110.39(12) . . ?
N3 Ga2' Cl2' 106.93(13) . . ?
N4 Ga2' P2' 112.60(13) . . ?
N3 Ga2' P2' 119.24(10) . . ?
Cl2' Ga2' P2' 113.26(13) . . ?
P2' P1' Ga1' 100.40(10) . . ?
C59' P2' P1' 110.1(3) . . ?
C59' P2' Ga2' 100.7(3) . . ?
P1' P2' Ga2' 109.56(10) . . ?
C59' N5' C60' 109.2(9) . . ?
C59' N5' C62' 128.5(10) . . ?
C60' N5' C62' 122.1(11) . . ?
C59' N6' C61' 110.8(8) . . ?
C59' N6' C63' 126.0(9) . . ?
C61' N6' C63' 123.1(11) . . ?
N6' C59' N5' 106.8(7) . . ?
N6' C59' P2' 122.3(7) . . ?
N5' C59' P2' 130.7(7) . . ?
C61' C60' N5' 106.8(10) . . ?
C61' C60' C64' 129.3(15) . . ?
N5' C60' C64' 122.0(15) . . ?
C60' C61' N6' 105.7(9) . . ?
C60' C61' C65' 130.5(16) . . ?
N6' C61' C65' 122.9(14) . . ?
C1 N1 C6 119.13(17) . . ?
C1 N1 Ga1' 123.27(17) . . ?
C6 N1 Ga1' 117.16(16) . . ?
C1 N1 Ga1 117.01(13) . . ?
C6 N1 Ga1 123.81(13) . . ?
C3 N2 C18 118.73(16) . . ?
C3 N2 Ga1 117.33(14) . . ?
C18 N2 Ga1 123.04(12) . . ?
C3 N2 Ga1' 116.51(16) . . ?
C18 N2 Ga1' 124.69(15) . . ?
C30 N3 C35 119.97(16) . . ?
C30 N3 Ga2 120.95(13) . . ?
C35 N3 Ga2 118.90(12) . . ?
C30 N3 Ga2' 114.30(14) . . ?
C35 N3 Ga2' 125.50(13) . . ?
C32 N4 C47 119.81(16) . . ?
C32 N4 Ga2' 118.45(15) . . ?
C47 N4 Ga2' 118.86(14) . . ?
C32 N4 Ga2 117.99(13) . . ?
C47 N4 Ga2 122.06(12) . . ?
N1 C1 C2 123.21(18) . . ?
N1 C1 C4 119.56(18) . . ?
C2 C1 C4 117.20(18) . . ?
C3 C2 C1 128.77(18) . . ?
N2 C3 C2 123.96(17) . . ?
N2 C3 C5 119.36(18) . . ?
C2 C3 C5 116.68(17) . . ?
C7 C6 C11 121.34(18) . . ?
C7 C6 N1 120.06(17) . . ?
C11 C6 N1 118.60(17) . . ?
C8 C7 C6 118.05(18) . . ?
C8 C7 C12 119.32(18) . . ?
C6 C7 C12 122.63(17) . . ?
C9 C8 C7 121.5(2) . . ?
C8 C9 C10 119.5(2) . . ?
C9 C10 C11 121.5(2) . . ?
C10 C11 C6 118.04(19) . . ?
C10 C11 C15 119.43(19) . . ?
C6 C11 C15 122.53(19) . . ?
C7 C12 C13 111.70(17) . . ?
C7 C12 C14 110.94(17) . . ?
C13 C12 C14 110.30(17) . . ?
C11 C15 C16 111.6(2) . . ?
C11 C15 C17 110.2(2) . . ?
C16 C15 C17 111.6(2) . . ?
C19 C18 C23 121.96(19) . . ?
C19 C18 N2 119.76(18) . . ?
C23 C18 N2 118.24(18) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C24 119.2(2) . . ?
C18 C19 C24 123.02(19) . . ?
C21 C20 C19 121.0(2) . . ?
C22 C21 C20 120.4(2) . . ?
C21 C22 C23 121.5(2) . . ?
C22 C23 C18 117.4(2) . . ?
C22 C23 C27 120.81(19) . . ?
C18 C23 C27 121.80(19) . . ?
C19 C24 C26 110.15(18) . . ?
C19 C24 C25 112.02(19) . . ?
C26 C24 C25 110.31(19) . . ?
C23 C27 C29 113.2(2) . . ?
C23 C27 C28 112.07(19) . . ?
C29 C27 C28 109.44(19) . . ?
N3 C30 C31 122.83(17) . . ?
N3 C30 C33 119.20(17) . . ?
C31 C30 C33 117.97(16) . . ?
C30 C31 C32 129.10(17) . . ?
N4 C32 C31 124.10(17) . . ?
N4 C32 C34 120.34(18) . . ?
C31 C32 C34 115.55(17) . . ?
C36 C35 C40 121.99(18) . . ?
C36 C35 N3 120.55(17) . . ?
C40 C35 N3 117.43(17) . . ?
C37 C36 C35 117.44(18) . . ?
C37 C36 C41 119.75(17) . . ?
C35 C36 C41 122.80(17) . . ?
C38 C37 C36 121.43(19) . . ?
C37 C38 C39 120.23(19) . . ?
C38 C39 C40 120.89(19) . . ?
C39 C40 C35 118.00(18) . . ?
C39 C40 C44 120.32(18) . . ?
C35 C40 C44 121.66(18) . . ?
C36 C41 C42 112.34(16) . . ?
C36 C41 C43 110.08(16) . . ?
C42 C41 C43 110.27(16) . . ?
C46 C44 C40 112.73(19) . . ?
C46 C44 C45 109.2(2) . . ?
C40 C44 C45 110.84(19) . . ?
C48 C47 C52 121.73(18) . . ?
C48 C47 N4 120.02(18) . . ?
C52 C47 N4 118.25(19) . . ?
C49 C48 C47 117.8(2) . . ?
C49 C48 C53 117.9(2) . . ?
C47 C48 C53 124.34(18) . . ?
C50 C49 C48 121.2(2) . . ?
C51 C50 C49 120.3(2) . . ?
C50 C51 C52 121.1(2) . . ?
C51 C52 C47 117.8(2) . . ?
C51 C52 C56 120.35(19) . . ?
C47 C52 C56 121.83(18) . . ?
C48 C53 C55 111.50(19) . . ?
C48 C53 C54 111.0(2) . . ?
C55 C53 C54 109.7(3) . . ?
C52 C56 C58 113.51(19) . . ?
C52 C56 C57 111.3(2) . . ?
C58 C56 C57 110.0(2) . . ?
C12_1 C11_1 C16_1 112.82(17) . . ?
C12_1 C11_1 B1_1 126.03(16) . . ?
C16_1 C11_1 B1_1 120.75(17) . . ?
F12_1 C12_1 C13_1 114.61(18) . . ?
F12_1 C12_1 C11_1 121.19(17) . . ?
C13_1 C12_1 C11_1 124.20(19) . . ?
F13_1 C13_1 C14_1 119.66(18) . . ?
F13_1 C13_1 C12_1 120.33(19) . . ?
C14_1 C13_1 C12_1 120.01(19) . . ?
F14_1 C14_1 C13_1 120.8(2) . . ?
F14_1 C14_1 C15_1 120.4(2) . . ?
C13_1 C14_1 C15_1 118.82(18) . . ?
F15_1 C15_1 C14_1 120.43(18) . . ?
F15_1 C15_1 C16_1 120.2(2) . . ?
C14_1 C15_1 C16_1 119.35(19) . . ?
F16_1 C16_1 C15_1 115.55(18) . . ?
F16_1 C16_1 C11_1 119.67(17) . . ?
C15_1 C16_1 C11_1 124.8(2) . . ?
C26_1 C21_1 C22_1 113.17(16) . . ?
C26_1 C21_1 B1_1 120.50(16) . . ?
C22_1 C21_1 B1_1 125.80(16) . . ?
F22_1 C22_1 C23_1 115.18(16) . . ?
F22_1 C22_1 C21_1 120.98(16) . . ?
C23_1 C22_1 C21_1 123.84(17) . . ?
F23_1 C23_1 C24_1 119.86(17) . . ?
F23_1 C23_1 C22_1 120.25(17) . . ?
C24_1 C23_1 C22_1 119.89(17) . . ?
F24_1 C24_1 C23_1 121.38(18) . . ?
F24_1 C24_1 C25_1 119.77(18) . . ?
C23_1 C24_1 C25_1 118.84(17) . . ?
F25_1 C25_1 C24_1 120.08(16) . . ?
F25_1 C25_1 C26_1 120.45(17) . . ?
C24_1 C25_1 C26_1 119.45(17) . . ?
F26_1 C26_1 C25_1 115.65(16) . . ?
F26_1 C26_1 C21_1 119.61(15) . . ?
C25_1 C26_1 C21_1 124.75(17) . . ?
C36_1 C31_1 C32_1 113.61(17) . . ?
C36_1 C31_1 B1_1 125.27(17) . . ?
C32_1 C31_1 B1_1 120.70(16) . . ?
F32_1 C32_1 C33_1 115.57(18) . . ?
F32_1 C32_1 C31_1 120.09(16) . . ?
C33_1 C32_1 C31_1 124.34(19) . . ?
F33_1 C33_1 C34_1 119.90(18) . . ?
F33_1 C33_1 C32_1 120.73(19) . . ?
C34_1 C33_1 C32_1 119.36(19) . . ?
F34_1 C34_1 C35_1 120.58(19) . . ?
F34_1 C34_1 C33_1 120.5(2) . . ?
C35_1 C34_1 C33_1 118.87(17) . . ?
F35_1 C35_1 C34_1 120.11(17) . . ?
F35_1 C35_1 C36_1 119.96(19) . . ?
C34_1 C35_1 C36_1 119.93(18) . . ?
F36_1 C36_1 C31_1 121.35(16) . . ?
F36_1 C36_1 C35_1 114.81(17) . . ?
C31_1 C36_1 C35_1 123.83(19) . . ?
C46_1 C41_1 C42_1 113.07(17) . . ?
C46_1 C41_1 B1_1 125.59(17) . . ?
C42_1 C41_1 B1_1 121.07(16) . . ?
F41_1 C42_1 C43_1 115.66(18) . . ?
F41_1 C42_1 C41_1 119.68(17) . . ?
C43_1 C42_1 C41_1 124.66(19) . . ?
F42_1 C43_1 C44_1 119.76(19) . . ?
F42_1 C43_1 C42_1 120.90(19) . . ?
C44_1 C43_1 C42_1 119.34(19) . . ?
F43_1 C44_1 C43_1 120.5(2) . . ?
F43_1 C44_1 C45_1 120.5(2) . . ?
C43_1 C44_1 C45_1 119.00(18) . . ?
F44_1 C45_1 C44_1 119.71(18) . . ?
F44_1 C45_1 C46_1 120.6(2) . . ?
C44_1 C45_1 C46_1 119.65(19) . . ?
F45_1 C46_1 C45_1 115.34(17) . . ?
F45_1 C46_1 C41_1 120.44(17) . . ?
C45_1 C46_1 C41_1 124.22(19) . . ?
C21_1 B1_1 C41_1 101.61(13) . . ?
C21_1 B1_1 C31_1 113.78(15) . . ?
C41_1 B1_1 C31_1 113.39(15) . . ?
C21_1 B1_1 C11_1 113.80(15) . . ?
C41_1 B1_1 C11_1 113.79(15) . . ?
C31_1 B1_1 C11_1 101.04(13) . . ?
C2_2 C1_2 C6_2 118.0(3) . . ?
C2_2 C1_2 C7_2 120.6(3) . . ?
C6_2 C1_2 C7_2 121.5(3) . . ?
C1_2 C2_2 C3_2 120.9(4) . . ?
C4_2 C3_2 C2_2 120.5(3) . . ?
C3_2 C4_2 C5_2 119.5(3) . . ?
C4_2 C5_2 C6_2 120.2(4) . . ?
C5_2 C6_2 C1_2 121.0(4) . . ?
C6_3 C1_3 C2_3 117.4(13) . . ?
C6_3 C1_3 C7_3 122.1(15) . . ?
C2_3 C1_3 C7_3 120.4(14) . . ?
C3_3 C2_3 C1_3 118.4(13) . . ?
C4_3 C3_3 C2_3 122.8(13) . . ?
C5_3 C6_3 C1_3 122.1(17) . . ?
C6_3 C5_3 C4_3 119.2(12) . . ?
C3_3 C4_3 C5_3 120.0(11) . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_mks_073m_sq

_database_code_depnum_ccdc_archive 'CCDC 2184019'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H95 B Cl2 F20 Ga2 N6 P2'
_chemical_formula_weight         1911.79

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.5203(3)
_cell_length_b                   16.6728(5)
_cell_length_c                   23.1865(7)
_cell_angle_alpha                78.0634(15)
_cell_angle_beta                 77.1747(12)
_cell_angle_gamma                87.3124(14)
_cell_volume                     4617.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9506
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      79.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    2.327
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            267036
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.709
_diffrn_reflns_theta_max         80.534
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20020
_reflns_number_gt                18937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The PH hydrogen atoms were refined freely with their
 P--H bond lengths restrained to be equal (SADI).
 Disorder:
 The central Ga(Cl)--PH--P(carbene)--Ga(Cl) moiety is disordered over two
 positions. For Ga1 and Cl1 a third orientation can be found but a refinement
 failed due to the low occupancy. The corresponding bond lengths of the carbene
 were restrained to be equal (SADI) and RIGU restraints were applied to its
 displacement parameters. For atoms in close proximity additional SIMU
 restraints were used.
 SQUEEZE:
 The structure contains highly disordered solvent - possibly fluoro benzene or
 toluene. The final refinement  was done with a solvent free dataset from a
 PLATON/SQUEEZE run. (For details see: A.~L.~Spek, Acta Cryst. A46 
 (1990),194--201). Since the nature and amount of the solvent is
 not clear it was not included in the sum formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.5655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20020
_refine_ls_number_parameters     1274
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_restrained_S_all      1.224
_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 0.70307(11) 0.81136(7) 0.39311(6) 0.0267(2) Uani 0.7390(19) 1 d . . P A
3
Ga2 Ga 0.81990(11) 0.82523(6) 0.14207(6) 0.0201(2) Uani 0.7390(19) 1 d . . P A
3
Cl1 Cl 0.55015(9) 0.88040(7) 0.41418(7) 0.0345(3) Uani 0.7390(19) 1 d . . P A 3
Cl2 Cl 0.95453(10) 0.90829(7) 0.13768(6) 0.0277(2) Uani 0.7390(19) 1 d . . P A
3
P1 P 0.80341(7) 0.83676(6) 0.29189(4) 0.0235(2) Uani 0.7390(19) 1 d . . P A 3
P2 P 0.71054(8) 0.78084(6) 0.23890(4) 0.0250(3) Uani 0.7390(19) 1 d D . P A 3
H2A H 0.758(5) 0.716(3) 0.248(3) 0.08(2) Uiso 0.7390(19) 1 d D . P A 3
N5 N 0.8561(4) 1.0032(3) 0.2596(3) 0.0326(12) Uani 0.7390(19) 1 d D . P A 3
N6 N 0.6846(4) 0.9895(3) 0.2621(2) 0.0266(10) Uani 0.7390(19) 1 d D . P A 3
C59 C 0.7761(3) 0.9469(3) 0.2703(2) 0.0248(8) Uani 0.7390(19) 1 d D . P A 3
C60 C 0.8162(9) 1.0812(5) 0.2439(9) 0.039(3) Uani 0.7390(19) 1 d D U P A 3
C61 C 0.7065(9) 1.0725(5) 0.2490(10) 0.033(2) Uani 0.7390(19) 1 d D U P A 3
C62 C 0.9718(4) 0.9850(4) 0.2601(3) 0.0440(13) Uani 0.7390(19) 1 d D . P A 3
H62A H 1.017577 1.011730 0.221425 0.066 Uiso 0.7390(19) 1 calc R U P A 3
H62B H 0.983532 0.925627 0.266075 0.066 Uiso 0.7390(19) 1 calc R U P A 3
H62C H 0.991431 1.005624 0.292963 0.066 Uiso 0.7390(19) 1 calc R U P A 3
C63 C 0.5763(4) 0.9577(3) 0.2667(2) 0.0292(10) Uani 0.7390(19) 1 d D . P A 3
H63A H 0.559127 0.968173 0.226557 0.044 Uiso 0.7390(19) 1 calc R U P A 3
H63B H 0.521923 0.984911 0.293656 0.044 Uiso 0.7390(19) 1 calc R U P A 3
H63C H 0.574881 0.898529 0.282934 0.044 Uiso 0.7390(19) 1 calc R U P A 3
C64 C 0.8874(12) 1.1554(6) 0.2310(6) 0.071(4) Uani 0.7390(19) 1 d D U P A 3
H64A H 0.949553 1.151546 0.197485 0.107 Uiso 0.7390(19) 1 calc R U P A 3
H64B H 0.914479 1.158534 0.266973 0.107 Uiso 0.7390(19) 1 calc R U P A 3
H64C H 0.844662 1.204769 0.219917 0.107 Uiso 0.7390(19) 1 calc R U P A 3
C65 C 0.6231(11) 1.1364(6) 0.2366(8) 0.052(3) Uani 0.7390(19) 1 d D . P A 3
H65A H 0.659150 1.189781 0.220623 0.078 Uiso 0.7390(19) 1 calc R U P A 3
H65B H 0.569511 1.138632 0.274159 0.078 Uiso 0.7390(19) 1 calc R U P A 3
H65C H 0.585689 1.122905 0.206965 0.078 Uiso 0.7390(19) 1 calc R U P A 3
Ga1' Ga 0.7189(3) 0.7843(3) 0.38739(17) 0.0363(8) Uani 0.2610(19) 1 d . . P A 4
Ga2' Ga 0.8323(3) 0.85225(19) 0.13467(17) 0.0214(6) Uani 0.2610(19) 1 d . . P A
4
Cl1' Cl 0.5750(3) 0.8655(2) 0.38427(18) 0.0389(8) Uani 0.2610(19) 1 d . . P A 4
Cl2' Cl 0.9799(3) 0.9302(2) 0.11027(19) 0.0281(7) Uani 0.2610(19) 1 d . . P A 4
P1' P 0.8237(2) 0.76754(19) 0.29425(12) 0.0271(7) Uani 0.2610(19) 1 d D . P A 4
H1A' H 0.773(9) 0.706(5) 0.296(6) 0.03(3) Uiso 0.2610(19) 1 d D . P A 4
P2' P 0.7272(2) 0.84406(16) 0.23379(11) 0.0194(7) Uani 0.2610(19) 1 d . . P A 4
N6' N 0.6675(9) 1.0048(8) 0.2437(6) 0.023(3) Uani 0.2610(19) 1 d D . P A 4
N5' N 0.8370(10) 0.9889(8) 0.2466(7) 0.023(3) Uani 0.2610(19) 1 d D . P A 4
C59' C 0.7492(8) 0.9495(6) 0.2420(6) 0.021(2) Uani 0.2610(19) 1 d D . P A 4
C60' C 0.809(2) 1.0690(12) 0.251(2) 0.025(4) Uani 0.2610(19) 1 d D U P A 4
C61' C 0.707(3) 1.0825(12) 0.239(3) 0.029(5) Uani 0.2610(19) 1 d D U P A 4
C62' C 0.9462(10) 0.9560(9) 0.2496(6) 0.035(3) Uani 0.2610(19) 1 d D . P A 4
H62D H 1.001415 0.993627 0.221842 0.052 Uiso 0.2610(19) 1 calc R U P A 4
H62E H 0.953639 0.902417 0.237963 0.052 Uiso 0.2610(19) 1 calc R U P A 4
H62F H 0.956932 0.949951 0.290851 0.052 Uiso 0.2610(19) 1 calc R U P A 4
C63' C 0.5529(9) 0.9877(9) 0.2462(6) 0.029(3) Uani 0.2610(19) 1 d D . P A 4
H63D H 0.527445 1.026187 0.213961 0.043 Uiso 0.2610(19) 1 calc R U P A 4
H63E H 0.508210 0.994027 0.285461 0.043 Uiso 0.2610(19) 1 calc R U P A 4
H63F H 0.546203 0.931485 0.240919 0.043 Uiso 0.2610(19) 1 calc R U P A 4
C64' C 0.892(2) 1.1326(14) 0.2469(13) 0.044(6) Uani 0.2610(19) 1 d D U P A 4
H64D H 0.940334 1.141852 0.206650 0.065 Uiso 0.2610(19) 1 calc R U P A 4
H64E H 0.935355 1.113999 0.277516 0.065 Uiso 0.2610(19) 1 calc R U P A 4
H64F H 0.854420 1.183866 0.253672 0.065 Uiso 0.2610(19) 1 calc R U P A 4
C65' C 0.632(3) 1.1541(19) 0.245(3) 0.057(8) Uani 0.2610(19) 1 d D . P A 4
H65D H 0.672423 1.200805 0.248447 0.085 Uiso 0.2610(19) 1 calc R U P A 4
H65E H 0.572091 1.139646 0.280396 0.085 Uiso 0.2610(19) 1 calc R U P A 4
H65F H 0.600807 1.168962 0.208491 0.085 Uiso 0.2610(19) 1 calc R U P A 4
N1 N 0.6663(2) 0.69613(19) 0.43514(12) 0.0375(6) Uani 1 1 d . . . . .
N2 N 0.7906(2) 0.8336(2) 0.44592(12) 0.0396(7) Uani 1 1 d . . . . .
N3 N 0.88322(19) 0.74068(16) 0.10473(11) 0.0277(5) Uani 1 1 d . . . . .
N4 N 0.74760(19) 0.88516(17) 0.07757(11) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.6537(3) 0.6799(2) 0.49545(15) 0.0403(8) Uani 1 1 d . . . . .
C2 C 0.6897(3) 0.7313(2) 0.52685(15) 0.0429(8) Uani 1 1 d . . . . .
H2 H 0.662614 0.719448 0.569347 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7604(3) 0.7984(3) 0.50467(15) 0.0418(8) Uani 1 1 d . . . . .
C4 C 0.6017(3) 0.6004(2) 0.53116(16) 0.0499(9) Uani 1 1 d . . . . .
H4A H 0.532178 0.593469 0.519938 0.075 Uiso 1 1 calc R U . . .
H4B H 0.588019 0.600862 0.574370 0.075 Uiso 1 1 calc R U . . .
H4C H 0.650904 0.554849 0.522473 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8065(3) 0.8317(3) 0.55010(16) 0.0555(11) Uani 1 1 d . . . . .
H5A H 0.885642 0.839733 0.535407 0.083 Uiso 1 1 calc R U . . .
H5B H 0.792165 0.792664 0.588849 0.083 Uiso 1 1 calc R U . . .
H5C H 0.771385 0.884234 0.555466 0.083 Uiso 1 1 calc R U . . .
C6 C 0.6484(3) 0.6323(3) 0.40523(15) 0.0415(8) Uani 1 1 d . . . . .
C7 C 0.5477(3) 0.6256(2) 0.38929(16) 0.0423(8) Uani 1 1 d . . . . .
C8 C 0.5364(3) 0.5650(3) 0.35851(18) 0.0506(10) Uani 1 1 d . . . . .
H8 H 0.469269 0.560799 0.346624 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6200(3) 0.5100(3) 0.34443(18) 0.0549(10) Uani 1 1 d . . . . .
H9 H 0.610107 0.468306 0.323684 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7179(3) 0.5170(3) 0.36114(18) 0.0544(10) Uani 1 1 d . . . . .
H10 H 0.775217 0.479317 0.351688 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7351(3) 0.5772(3) 0.39120(16) 0.0445(9) Uani 1 1 d . . . . .
C12 C 0.4521(3) 0.6822(2) 0.40497(19) 0.0467(9) Uani 1 1 d . . . . .
H12 H 0.473216 0.718584 0.429871 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3511(3) 0.6324(3) 0.4429(2) 0.0564(11) Uani 1 1 d . . . . .
H13A H 0.329492 0.595586 0.419605 0.085 Uiso 1 1 calc R U . . .
H13B H 0.290589 0.669808 0.453477 0.085 Uiso 1 1 calc R U . . .
H13C H 0.368995 0.599971 0.479956 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4236(3) 0.7367(3) 0.3486(2) 0.0666(13) Uani 1 1 d . . . . .
H14A H 0.489040 0.766818 0.324024 0.100 Uiso 1 1 calc R U . . .
H14B H 0.366226 0.775706 0.360751 0.100 Uiso 1 1 calc R U . . .
H14C H 0.397399 0.702526 0.324939 0.100 Uiso 1 1 calc R U . . .
C15 C 0.8454(3) 0.5830(3) 0.40757(17) 0.0488(10) Uani 1 1 d . . . . .
H15 H 0.840924 0.628619 0.430069 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9358(3) 0.6043(4) 0.3500(2) 0.0804(17) Uani 1 1 d . . . . .
H16A H 0.944342 0.559100 0.328207 0.121 Uiso 1 1 calc R U . . .
H16B H 1.005035 0.612970 0.360918 0.121 Uiso 1 1 calc R U . . .
H16C H 0.915787 0.654403 0.324116 0.121 Uiso 1 1 calc R U . . .
C17 C 0.8738(4) 0.5049(3) 0.4480(2) 0.0708(14) Uani 1 1 d . . . . .
H17A H 0.879485 0.459409 0.426660 0.106 Uiso 1 1 calc R U . . .
H17B H 0.816290 0.492981 0.484924 0.106 Uiso 1 1 calc R U . . .
H17C H 0.943901 0.511969 0.458489 0.106 Uiso 1 1 calc R U . . .
C18 C 0.8735(3) 0.8970(3) 0.42719(15) 0.0458(9) Uani 1 1 d . . . . .
C19 C 0.8464(3) 0.9780(3) 0.43219(17) 0.0548(10) Uani 1 1 d . . . . .
C20 C 0.9297(4) 1.0360(3) 0.4155(2) 0.0700(13) Uani 1 1 d . . . . .
H20 H 0.912234 1.091505 0.417495 0.084 Uiso 1 1 calc R U . . .
C21 C 1.0372(4) 1.0143(4) 0.3960(2) 0.0765(16) Uani 1 1 d . . . . .
H21 H 1.093260 1.054526 0.385684 0.092 Uiso 1 1 calc R U . . .
C22 C 1.0632(3) 0.9345(4) 0.39159(19) 0.0649(13) Uani 1 1 d . . . . .
H22 H 1.137840 0.920481 0.378551 0.078 Uiso 1 1 calc R U . . .
C23 C 0.9837(3) 0.8731(3) 0.40559(16) 0.0503(10) Uani 1 1 d . . . . .
C24 C 0.7292(3) 1.0042(3) 0.45551(17) 0.0544(10) Uani 1 1 d . . . . .
H24 H 0.682552 0.953917 0.470795 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6852(4) 1.0588(3) 0.40418(19) 0.0593(11) Uani 1 1 d . . . . .
H25A H 0.734733 1.105343 0.385631 0.089 Uiso 1 1 calc R U . . .
H25B H 0.612230 1.079068 0.420329 0.089 Uiso 1 1 calc R U . . .
H25C H 0.680476 1.026962 0.373731 0.089 Uiso 1 1 calc R U . . .
C26 C 0.7218(4) 1.0496(4) 0.5079(2) 0.0713(14) Uani 1 1 d . . . . .
H26A H 0.760310 1.102141 0.492645 0.107 Uiso 1 1 calc R U . . .
H26B H 0.755681 1.016078 0.539037 0.107 Uiso 1 1 calc R U . . .
H26C H 0.644732 1.059455 0.525299 0.107 Uiso 1 1 calc R U . . .
C27 C 1.0143(3) 0.7859(3) 0.39907(17) 0.0524(11) Uani 1 1 d . . . . .
H27 H 0.949902 0.761060 0.390383 0.063 Uiso 1 1 calc R U . . .
C28 C 1.1117(3) 0.7809(3) 0.34688(19) 0.0624(13) Uani 1 1 d . . . . .
H28A H 1.121389 0.724121 0.341326 0.094 Uiso 1 1 calc R U . . .
H28B H 1.178111 0.799320 0.356050 0.094 Uiso 1 1 calc R U . . .
H28C H 1.098036 0.816102 0.309787 0.094 Uiso 1 1 calc R U . . .
C29 C 1.0377(4) 0.7337(4) 0.4576(2) 0.095(2) Uani 1 1 d . . . . .
H29A H 1.061777 0.678929 0.450894 0.142 Uiso 1 1 calc R U . . .
H29B H 0.970861 0.729033 0.489459 0.142 Uiso 1 1 calc R U . . .
H29C H 1.095328 0.759723 0.469769 0.142 Uiso 1 1 calc R U . . .
C30 C 0.9064(2) 0.74984(19) 0.04426(13) 0.0280(6) Uani 1 1 d . . . . .
C31 C 0.8659(2) 0.8142(2) 0.00658(13) 0.0296(6) Uani 1 1 d . . . . .
H31 H 0.897236 0.819695 -0.035298 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7851(2) 0.8722(2) 0.02166(13) 0.0325(7) Uani 1 1 d . . . . .
C33 C 0.9793(3) 0.6879(2) 0.01568(14) 0.0349(7) Uani 1 1 d . . . . .
H33A H 0.979645 0.697829 -0.027530 0.052 Uiso 1 1 calc R U . . .
H33B H 0.951649 0.632559 0.034895 0.052 Uiso 1 1 calc R U . . .
H33C H 1.053936 0.692930 0.021058 0.052 Uiso 1 1 calc R U . . .
C34 C 0.7410(3) 0.9217(3) -0.03025(15) 0.0470(9) Uani 1 1 d . . . . .
H34A H 0.793250 0.965025 -0.052884 0.070 Uiso 1 1 calc R U . . .
H34B H 0.670809 0.946487 -0.014570 0.070 Uiso 1 1 calc R U . . .
H34C H 0.730162 0.885818 -0.057025 0.070 Uiso 1 1 calc R U . . .
C35 C 0.9010(2) 0.6623(2) 0.14193(13) 0.0302(6) Uani 1 1 d . . . . .
C36 C 1.0004(2) 0.64524(19) 0.16105(13) 0.0288(6) Uani 1 1 d . . . . .
C37 C 1.0104(3) 0.5699(2) 0.19879(14) 0.0345(7) Uani 1 1 d . . . . .
H37 H 1.076859 0.556888 0.212006 0.041 Uiso 1 1 calc R U . . .
C38 C 0.9257(3) 0.5134(2) 0.21752(15) 0.0394(8) Uani 1 1 d . . . . .
H38 H 0.934188 0.462616 0.243630 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8288(3) 0.5311(2) 0.19810(15) 0.0397(8) Uani 1 1 d . . . . .
H39 H 0.771116 0.492038 0.211049 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8144(3) 0.6054(2) 0.15979(14) 0.0342(7) Uani 1 1 d . . . . .
C41 C 1.0937(2) 0.70626(19) 0.14340(14) 0.0291(6) Uani 1 1 d . . . . .
H41 H 1.074170 0.753965 0.113565 0.035 Uiso 1 1 calc R U . . .
C42 C 1.1080(3) 0.7378(2) 0.19874(16) 0.0400(8) Uani 1 1 d . . . . .
H42A H 1.162854 0.781571 0.186110 0.060 Uiso 1 1 calc R U . . .
H42B H 1.132343 0.692716 0.227395 0.060 Uiso 1 1 calc R U . . .
H42C H 1.037952 0.759148 0.218134 0.060 Uiso 1 1 calc R U . . .
C43 C 1.2015(2) 0.6700(2) 0.11373(16) 0.0362(7) Uani 1 1 d . . . . .
H43A H 1.191573 0.650533 0.078167 0.054 Uiso 1 1 calc R U . . .
H43B H 1.223357 0.624029 0.142616 0.054 Uiso 1 1 calc R U . . .
H43C H 1.258521 0.712209 0.101410 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7079(3) 0.6225(2) 0.13709(16) 0.0420(8) Uani 1 1 d . . . . .
H44 H 0.702479 0.682947 0.122231 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6064(3) 0.5953(3) 0.1866(2) 0.0606(12) Uani 1 1 d . . . . .
H45A H 0.540605 0.608196 0.170113 0.091 Uiso 1 1 calc R U . . .
H45B H 0.603422 0.624147 0.219736 0.091 Uiso 1 1 calc R U . . .
H45C H 0.609908 0.536055 0.201866 0.091 Uiso 1 1 calc R U . . .
C46 C 0.7102(3) 0.5800(3) 0.08386(19) 0.0534(10) Uani 1 1 d . . . . .
H46A H 0.640314 0.589232 0.071106 0.080 Uiso 1 1 calc R U . . .
H46B H 0.721822 0.521057 0.096494 0.080 Uiso 1 1 calc R U . . .
H46C H 0.769958 0.602808 0.050095 0.080 Uiso 1 1 calc R U . . .
C47 C 0.6612(2) 0.9440(2) 0.08895(13) 0.0323(7) Uani 1 1 d . . . . .
C48 C 0.6849(3) 1.0281(2) 0.07512(14) 0.0373(7) Uani 1 1 d . . . . .
C49 C 0.5983(3) 1.0829(3) 0.08649(16) 0.0455(9) Uani 1 1 d . . . . .
H49 H 0.612752 1.140057 0.078164 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4919(3) 1.0551(3) 0.10966(18) 0.0493(10) Uani 1 1 d . . . . .
H50 H 0.433837 1.093160 0.116245 0.059 Uiso 1 1 calc R U . . .
C51 C 0.4700(3) 0.9724(3) 0.12318(17) 0.0437(9) Uani 1 1 d . . . . .
H51 H 0.396691 0.954152 0.139361 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5531(3) 0.9146(2) 0.11369(15) 0.0366(7) Uani 1 1 d . . . . .
C53 C 0.7997(3) 1.0636(2) 0.04769(16) 0.0435(9) Uani 1 1 d . . . . .
H53 H 0.850520 1.017571 0.038608 0.052 Uiso 1 1 calc R U . . .
C54 C 0.8417(3) 1.1050(2) 0.0913(2) 0.0519(10) Uani 1 1 d . . . . .
H54A H 0.916373 1.124919 0.072960 0.078 Uiso 1 1 calc R U . . .
H54B H 0.841738 1.065296 0.128940 0.078 Uiso 1 1 calc R U . . .
H54C H 0.793859 1.151182 0.099985 0.078 Uiso 1 1 calc R U . . .
C55 C 0.8019(4) 1.1260(3) -0.0118(2) 0.0700(15) Uani 1 1 d . . . . .
H55A H 0.878006 1.140353 -0.031878 0.105 Uiso 1 1 calc R U . . .
H55B H 0.761675 1.175413 -0.002975 0.105 Uiso 1 1 calc R U . . .
H55C H 0.767546 1.101750 -0.038207 0.105 Uiso 1 1 calc R U . . .
C56 C 0.5262(3) 0.8246(2) 0.12720(16) 0.0411(8) Uani 1 1 d . . . . .
H56 H 0.590966 0.794067 0.139463 0.049 Uiso 1 1 calc R U . . .
C57 C 0.4275(3) 0.8003(3) 0.1792(2) 0.0550(11) Uani 1 1 d . . . . .
H57A H 0.361102 0.825047 0.167234 0.083 Uiso 1 1 calc R U . . .
H57B H 0.437867 0.819651 0.214657 0.083 Uiso 1 1 calc R U . . .
H57C H 0.420013 0.740444 0.188965 0.083 Uiso 1 1 calc R U . . .
C58 C 0.5097(3) 0.7966(3) 0.07065(19) 0.0566(11) Uani 1 1 d . . . . .
H58A H 0.450234 0.828372 0.055507 0.085 Uiso 1 1 calc R U . . .
H58B H 0.490893 0.738232 0.080973 0.085 Uiso 1 1 calc R U . . .
H58C H 0.577456 0.805405 0.039421 0.085 Uiso 1 1 calc R U . . .
F12_1 F 0.05713(12) 0.28533(10) 0.22175(7) 0.0280(4) Uani 1 1 d . . . . .
F13_1 F -0.09160(13) 0.34961(12) 0.16052(9) 0.0378(4) Uani 1 1 d . . . . .
F14_1 F -0.03794(15) 0.47303(12) 0.06245(9) 0.0406(5) Uani 1 1 d . . . . .
F15_1 F 0.17466(15) 0.52495(11) 0.02322(8) 0.0361(4) Uani 1 1 d . . . . .
F16_1 F 0.32735(13) 0.45601(11) 0.07960(8) 0.0325(4) Uani 1 1 d . . . . .
F22_1 F 0.14285(14) 0.27600(12) 0.32315(8) 0.0364(4) Uani 1 1 d . . . . .
F23_1 F 0.09552(18) 0.36844(16) 0.40532(10) 0.0558(6) Uani 1 1 d . . . . .
F24_1 F 0.1789(2) 0.52296(17) 0.38244(11) 0.0648(7) Uani 1 1 d . . . . .
F25_1 F 0.3060(2) 0.58509(13) 0.27161(11) 0.0560(6) Uani 1 1 d . . . . .
F26_1 F 0.35262(16) 0.49416(11) 0.18757(9) 0.0383(4) Uani 1 1 d . . . . .
F32_1 F 0.37579(14) 0.28654(12) 0.07845(9) 0.0379(4) Uani 1 1 d . . . . .
F33_1 F 0.58345(16) 0.29037(14) 0.01860(9) 0.0478(5) Uani 1 1 d . . . . .
F34_1 F 0.74562(14) 0.33025(13) 0.06872(10) 0.0482(5) Uani 1 1 d . . . . .
F35_1 F 0.69171(14) 0.37154(13) 0.17962(10) 0.0460(5) Uani 1 1 d . . . . .
F36_1 F 0.48669(14) 0.37510(12) 0.23782(8) 0.0356(4) Uani 1 1 d . . . . .
F42_1 F 0.19123(14) 0.19510(11) 0.14566(8) 0.0326(4) Uani 1 1 d . . . . .
F43_1 F 0.20392(15) 0.03511(12) 0.18215(9) 0.0414(5) Uani 1 1 d . . . . .
F44_1 F 0.29118(18) -0.03054(12) 0.27915(10) 0.0506(6) Uani 1 1 d . . . . .
F45_1 F 0.36851(18) 0.07180(13) 0.33885(8) 0.0469(5) Uani 1 1 d . . . . .
F46_1 F 0.36735(14) 0.23254(11) 0.29985(8) 0.0331(4) Uani 1 1 d . . . . .
C11_1 C 0.2017(2) 0.36429(17) 0.15345(12) 0.0227(5) Uani 1 1 d . . . . .
C12_1 C 0.0920(2) 0.34262(17) 0.17117(12) 0.0236(5) Uani 1 1 d . . . . .
C13_1 C 0.0125(2) 0.37595(19) 0.14053(14) 0.0275(6) Uani 1 1 d . . . . .
C14_1 C 0.0394(2) 0.43794(19) 0.09060(14) 0.0295(6) Uani 1 1 d . . . . .
C15_1 C 0.1464(2) 0.46376(18) 0.07146(13) 0.0279(6) Uani 1 1 d . . . . .
C16_1 C 0.2245(2) 0.42691(18) 0.10251(13) 0.0252(6) Uani 1 1 d . . . . .
C21_1 C 0.2558(2) 0.37858(19) 0.25120(13) 0.0273(6) Uani 1 1 d . . . . .
C22_1 C 0.1877(2) 0.3522(2) 0.30733(14) 0.0322(7) Uani 1 1 d . . . . .
C23_1 C 0.1609(3) 0.3988(2) 0.35148(15) 0.0404(8) Uani 1 1 d . . . . .
C24_1 C 0.2020(3) 0.4772(3) 0.33954(18) 0.0465(10) Uani 1 1 d . . . . .
C25_1 C 0.2665(3) 0.5080(2) 0.28416(18) 0.0407(8) Uani 1 1 d . . . . .
C26_1 C 0.2906(3) 0.4595(2) 0.24110(16) 0.0338(7) Uani 1 1 d . . . . .
C31_1 C 0.4177(2) 0.33344(18) 0.16061(14) 0.0262(6) Uani 1 1 d . . . . .
C32_1 C 0.4508(2) 0.31106(19) 0.10488(14) 0.0300(6) Uani 1 1 d . . . . .
C33_1 C 0.5583(3) 0.3113(2) 0.07306(15) 0.0352(7) Uani 1 1 d . . . . .
C34_1 C 0.6402(2) 0.3323(2) 0.09783(16) 0.0353(7) Uani 1 1 d . . . . .
C35_1 C 0.6128(2) 0.35265(19) 0.15314(16) 0.0335(7) Uani 1 1 d . . . . .
C36_1 C 0.5039(2) 0.35367(18) 0.18347(14) 0.0285(6) Uani 1 1 d . . . . .
C41_1 C 0.2765(2) 0.22470(18) 0.22153(12) 0.0242(6) Uani 1 1 d . . . . .
C42_1 C 0.2367(2) 0.16911(19) 0.19410(13) 0.0272(6) Uani 1 1 d . . . . .
C43_1 C 0.2413(2) 0.08496(19) 0.21266(15) 0.0320(7) Uani 1 1 d . . . . .
C44_1 C 0.2855(3) 0.05130(19) 0.26131(15) 0.0359(7) Uani 1 1 d . . . . .
C45_1 C 0.3249(3) 0.1025(2) 0.29084(14) 0.0341(7) Uani 1 1 d . . . . .
C46_1 C 0.3217(2) 0.18668(19) 0.27002(13) 0.0287(6) Uani 1 1 d . . . . .
B1_1 B 0.2874(2) 0.3258(2) 0.19642(14) 0.0223(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.913(3) . ?
Ga1 N1 1.991(3) . ?
Ga1 Cl1 2.2000(14) . ?
Ga1 P1 2.3655(16) . ?
Ga2 N3 1.860(3) . ?
Ga2 N4 1.988(3) . ?
Ga2 Cl2 2.2032(15) . ?
Ga2 P2 2.3466(16) . ?
P1 C59 1.838(4) . ?
P1 P2 2.2227(14) . ?
N5 C59 1.351(5) . ?
N5 C60 1.378(8) . ?
N5 C62 1.468(6) . ?
N6 C59 1.348(6) . ?
N6 C61 1.380(7) . ?
N6 C63 1.453(6) . ?
C60 C61 1.364(9) . ?
C60 C64 1.498(8) . ?
C61 C65 1.487(9) . ?
Ga1' N1 1.707(5) . ?
Ga1' N2 2.097(5) . ?
Ga1' Cl1' 2.207(4) . ?
Ga1' P1' 2.328(4) . ?
Ga2' N4 1.856(5) . ?
Ga2' N3 2.139(4) . ?
Ga2' Cl2' 2.210(4) . ?
Ga2' P2' 2.361(5) . ?
P1' P2' 2.218(4) . ?
P2' C59' 1.846(11) . ?
N6' C59' 1.344(12) . ?
N6' C61' 1.384(15) . ?
N6' C63' 1.462(12) . ?
N5' C59' 1.342(12) . ?
N5' C60' 1.383(15) . ?
N5' C62' 1.460(12) . ?
C60' C61' 1.369(17) . ?
C60' C64' 1.489(14) . ?
C61' C65' 1.496(16) . ?
N1 C1 1.343(4) . ?
N1 C6 1.435(5) . ?
N2 C3 1.343(4) . ?
N2 C18 1.448(5) . ?
N3 C30 1.345(4) . ?
N3 C35 1.447(4) . ?
N4 C32 1.336(4) . ?
N4 C47 1.443(4) . ?
C1 C2 1.381(5) . ?
C1 C4 1.502(5) . ?
C2 C3 1.398(5) . ?
C3 C5 1.513(5) . ?
C6 C7 1.405(5) . ?
C6 C11 1.415(5) . ?
C7 C8 1.381(6) . ?
C7 C12 1.517(5) . ?
C8 C9 1.387(6) . ?
C9 C10 1.382(6) . ?
C10 C11 1.384(6) . ?
C11 C15 1.523(5) . ?
C12 C14 1.532(6) . ?
C12 C13 1.537(5) . ?
C15 C17 1.516(6) . ?
C15 C16 1.537(5) . ?
C18 C19 1.399(6) . ?
C18 C23 1.427(5) . ?
C19 C20 1.390(6) . ?
C19 C24 1.524(6) . ?
C20 C21 1.377(7) . ?
C21 C22 1.375(8) . ?
C22 C23 1.400(6) . ?
C23 C27 1.516(6) . ?
C24 C25 1.531(6) . ?
C24 C26 1.543(6) . ?
C27 C28 1.528(5) . ?
C27 C29 1.532(6) . ?
C30 C31 1.389(4) . ?
C30 C33 1.505(4) . ?
C31 C32 1.405(4) . ?
C32 C34 1.509(4) . ?
C35 C40 1.408(4) . ?
C35 C36 1.409(4) . ?
C36 C37 1.393(4) . ?
C36 C41 1.514(4) . ?
C37 C38 1.385(5) . ?
C38 C39 1.385(5) . ?
C39 C40 1.397(5) . ?
C40 C44 1.532(4) . ?
C41 C43 1.531(4) . ?
C41 C42 1.531(4) . ?
C44 C45 1.527(5) . ?
C44 C46 1.539(6) . ?
C47 C48 1.403(5) . ?
C47 C52 1.415(4) . ?
C48 C49 1.400(5) . ?
C48 C53 1.529(5) . ?
C49 C50 1.384(5) . ?
C50 C51 1.376(6) . ?
C51 C52 1.397(5) . ?
C52 C56 1.506(5) . ?
C53 C54 1.527(6) . ?
C53 C55 1.541(5) . ?
C56 C57 1.526(5) . ?
C56 C58 1.537(5) . ?
F12_1 C12_1 1.352(3) . ?
F13_1 C13_1 1.344(3) . ?
F14_1 C14_1 1.332(3) . ?
F15_1 C15_1 1.343(3) . ?
F16_1 C16_1 1.350(3) . ?
F22_1 C22_1 1.359(4) . ?
F23_1 C23_1 1.345(4) . ?
F24_1 C24_1 1.350(4) . ?
F25_1 C25_1 1.350(4) . ?
F26_1 C26_1 1.339(4) . ?
F32_1 C32_1 1.349(3) . ?
F33_1 C33_1 1.345(4) . ?
F34_1 C34_1 1.345(3) . ?
F35_1 C35_1 1.353(4) . ?
F36_1 C36_1 1.349(4) . ?
F42_1 C42_1 1.354(3) . ?
F43_1 C43_1 1.355(4) . ?
F44_1 C44_1 1.345(4) . ?
F45_1 C45_1 1.344(4) . ?
F46_1 C46_1 1.351(4) . ?
C11_1 C12_1 1.386(4) . ?
C11_1 C16_1 1.391(4) . ?
C11_1 B1_1 1.644(4) . ?
C12_1 C13_1 1.380(4) . ?
C13_1 C14_1 1.374(4) . ?
C14_1 C15_1 1.374(4) . ?
C15_1 C16_1 1.388(4) . ?
C21_1 C22_1 1.385(4) . ?
C21_1 C26_1 1.395(4) . ?
C21_1 B1_1 1.659(4) . ?
C22_1 C23_1 1.385(4) . ?
C23_1 C24_1 1.377(6) . ?
C24_1 C25_1 1.368(6) . ?
C25_1 C26_1 1.385(4) . ?
C31_1 C36_1 1.386(4) . ?
C31_1 C32_1 1.389(4) . ?
C31_1 B1_1 1.655(4) . ?
C32_1 C33_1 1.383(4) . ?
C33_1 C34_1 1.373(5) . ?
C34_1 C35_1 1.361(5) . ?
C35_1 C36_1 1.390(4) . ?
C41_1 C46_1 1.392(4) . ?
C41_1 C42_1 1.393(4) . ?
C41_1 B1_1 1.667(4) . ?
C42_1 C43_1 1.382(4) . ?
C43_1 C44_1 1.371(5) . ?
C44_1 C45_1 1.369(5) . ?
C45_1 C46_1 1.388(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 96.48(14) . . ?
N2 Ga1 Cl1 105.43(10) . . ?
N1 Ga1 Cl1 104.99(10) . . ?
N2 Ga1 P1 110.68(10) . . ?
N1 Ga1 P1 118.85(9) . . ?
Cl1 Ga1 P1 117.68(7) . . ?
N3 Ga2 N4 98.82(12) . . ?
N3 Ga2 Cl2 106.26(10) . . ?
N4 Ga2 Cl2 102.64(9) . . ?
N3 Ga2 P2 114.16(9) . . ?
N4 Ga2 P2 118.06(10) . . ?
Cl2 Ga2 P2 114.93(7) . . ?
C59 P1 P2 103.18(16) . . ?
C59 P1 Ga1 99.66(14) . . ?
P2 P1 Ga1 107.23(6) . . ?
P1 P2 Ga2 99.12(5) . . ?
C59 N5 C60 110.8(6) . . ?
C59 N5 C62 125.6(5) . . ?
C60 N5 C62 123.5(6) . . ?
C59 N6 C61 109.7(5) . . ?
C59 N6 C63 128.0(4) . . ?
C61 N6 C63 122.3(5) . . ?
N6 C59 N5 106.0(4) . . ?
N6 C59 P1 132.6(4) . . ?
N5 C59 P1 121.3(4) . . ?
C61 C60 N5 105.8(7) . . ?
C61 C60 C64 132.2(9) . . ?
N5 C60 C64 121.8(8) . . ?
C60 C61 N6 107.4(7) . . ?
C60 C61 C65 129.0(9) . . ?
N6 C61 C65 123.2(8) . . ?
N1 Ga1' N2 99.4(2) . . ?
N1 Ga1' Cl1' 103.9(2) . . ?
N2 Ga1' Cl1' 100.03(18) . . ?
N1 Ga1' P1' 115.2(2) . . ?
N2 Ga1' P1' 119.8(2) . . ?
Cl1' Ga1' P1' 115.8(2) . . ?
N4 Ga2' N3 93.8(2) . . ?
N4 Ga2' Cl2' 109.14(18) . . ?
N3 Ga2' Cl2' 105.98(19) . . ?
N4 Ga2' P2' 111.5(2) . . ?
N3 Ga2' P2' 118.45(15) . . ?
Cl2' Ga2' P2' 115.7(2) . . ?
P2' P1' Ga1' 99.61(15) . . ?
C59' P2' P1' 103.6(4) . . ?
C59' P2' Ga2' 98.5(4) . . ?
P1' P2' Ga2' 105.94(15) . . ?
C59' N6' C61' 110.9(15) . . ?
C59' N6' C63' 125.6(12) . . ?
C61' N6' C63' 123.5(15) . . ?
C59' N5' C60' 109.9(13) . . ?
C59' N5' C62' 128.1(12) . . ?
C60' N5' C62' 122.0(14) . . ?
N5' C59' N6' 105.7(10) . . ?
N5' C59' P2' 133.2(9) . . ?
N6' C59' P2' 121.1(9) . . ?
C61' C60' N5' 106.8(19) . . ?
C61' C60' C64' 126(2) . . ?
N5' C60' C64' 123(2) . . ?
C60' C61' N6' 104.3(18) . . ?
C60' C61' C65' 130(3) . . ?
N6' C61' C65' 122(2) . . ?
C1 N1 C6 119.5(3) . . ?
C1 N1 Ga1' 125.7(3) . . ?
C6 N1 Ga1' 114.2(2) . . ?
C1 N1 Ga1 116.4(3) . . ?
C6 N1 Ga1 124.0(2) . . ?
C3 N2 C18 119.2(3) . . ?
C3 N2 Ga1 117.5(2) . . ?
C18 N2 Ga1 122.3(2) . . ?
C3 N2 Ga1' 115.5(3) . . ?
C18 N2 Ga1' 125.1(2) . . ?
C30 N3 C35 119.9(3) . . ?
C30 N3 Ga2 121.1(2) . . ?
C35 N3 Ga2 118.89(19) . . ?
C30 N3 Ga2' 113.1(2) . . ?
C35 N3 Ga2' 126.9(2) . . ?
C32 N4 C47 120.0(3) . . ?
C32 N4 Ga2' 119.0(2) . . ?
C47 N4 Ga2' 118.5(2) . . ?
C32 N4 Ga2 117.7(2) . . ?
C47 N4 Ga2 122.22(19) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 C4 119.0(3) . . ?
C2 C1 C4 117.5(3) . . ?
C1 C2 C3 128.9(3) . . ?
N2 C3 C2 123.9(3) . . ?
N2 C3 C5 118.9(4) . . ?
C2 C3 C5 117.3(3) . . ?
C7 C6 C11 120.7(4) . . ?
C7 C6 N1 120.8(3) . . ?
C11 C6 N1 118.5(3) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 119.4(3) . . ?
C6 C7 C12 122.2(4) . . ?
C7 C8 C9 122.0(4) . . ?
C10 C9 C8 118.8(4) . . ?
C9 C10 C11 122.1(4) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C15 119.9(3) . . ?
C6 C11 C15 122.0(3) . . ?
C7 C12 C14 112.1(4) . . ?
C7 C12 C13 110.4(3) . . ?
C14 C12 C13 110.1(3) . . ?
C17 C15 C11 112.1(4) . . ?
C17 C15 C16 110.5(4) . . ?
C11 C15 C16 110.2(3) . . ?
C19 C18 C23 121.7(4) . . ?
C19 C18 N2 120.8(3) . . ?
C23 C18 N2 117.5(4) . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 C24 119.4(5) . . ?
C18 C19 C24 122.1(4) . . ?
C21 C20 C19 121.3(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 122.4(4) . . ?
C22 C23 C18 116.3(4) . . ?
C22 C23 C27 121.3(4) . . ?
C18 C23 C27 122.4(4) . . ?
C19 C24 C25 110.1(3) . . ?
C19 C24 C26 111.3(4) . . ?
C25 C24 C26 110.1(4) . . ?
C23 C27 C28 113.1(4) . . ?
C23 C27 C29 111.8(4) . . ?
C28 C27 C29 109.5(4) . . ?
N3 C30 C31 123.0(3) . . ?
N3 C30 C33 119.0(3) . . ?
C31 C30 C33 118.1(3) . . ?
C30 C31 C32 129.1(3) . . ?
N4 C32 C31 124.2(3) . . ?
N4 C32 C34 120.2(3) . . ?
C31 C32 C34 115.7(3) . . ?
C40 C35 C36 121.6(3) . . ?
C40 C35 N3 117.6(3) . . ?
C36 C35 N3 120.7(3) . . ?
C37 C36 C35 117.7(3) . . ?
C37 C36 C41 119.8(3) . . ?
C35 C36 C41 122.5(3) . . ?
C38 C37 C36 121.6(3) . . ?
C39 C38 C37 119.9(3) . . ?
C38 C39 C40 121.1(3) . . ?
C39 C40 C35 118.0(3) . . ?
C39 C40 C44 120.2(3) . . ?
C35 C40 C44 121.7(3) . . ?
C36 C41 C43 112.3(3) . . ?
C36 C41 C42 110.1(3) . . ?
C43 C41 C42 110.2(3) . . ?
C45 C44 C40 112.6(3) . . ?
C45 C44 C46 109.6(3) . . ?
C40 C44 C46 110.4(3) . . ?
C48 C47 C52 121.5(3) . . ?
C48 C47 N4 120.2(3) . . ?
C52 C47 N4 118.3(3) . . ?
C49 C48 C47 118.1(3) . . ?
C49 C48 C53 118.0(3) . . ?
C47 C48 C53 123.9(3) . . ?
C50 C49 C48 121.0(4) . . ?
C51 C50 C49 120.1(3) . . ?
C50 C51 C52 121.6(3) . . ?
C51 C52 C47 117.6(3) . . ?
C51 C52 C56 120.4(3) . . ?
C47 C52 C56 121.9(3) . . ?
C54 C53 C48 111.7(3) . . ?
C54 C53 C55 109.1(4) . . ?
C48 C53 C55 111.3(3) . . ?
C52 C56 C57 113.6(3) . . ?
C52 C56 C58 111.3(3) . . ?
C57 C56 C58 110.1(3) . . ?
C12_1 C11_1 C16_1 113.4(2) . . ?
C12_1 C11_1 B1_1 120.2(2) . . ?
C16_1 C11_1 B1_1 125.9(2) . . ?
F12_1 C12_1 C13_1 115.8(2) . . ?
F12_1 C12_1 C11_1 119.8(2) . . ?
C13_1 C12_1 C11_1 124.5(3) . . ?
F13_1 C13_1 C14_1 120.1(3) . . ?
F13_1 C13_1 C12_1 120.1(3) . . ?
C14_1 C13_1 C12_1 119.7(3) . . ?
F14_1 C14_1 C13_1 120.1(3) . . ?
F14_1 C14_1 C15_1 121.2(3) . . ?
C13_1 C14_1 C15_1 118.7(3) . . ?
F15_1 C15_1 C14_1 119.9(3) . . ?
F15_1 C15_1 C16_1 120.3(3) . . ?
C14_1 C15_1 C16_1 119.7(3) . . ?
F16_1 C16_1 C15_1 115.1(3) . . ?
F16_1 C16_1 C11_1 121.0(2) . . ?
C15_1 C16_1 C11_1 123.9(3) . . ?
C22_1 C21_1 C26_1 113.8(3) . . ?
C22_1 C21_1 B1_1 125.8(3) . . ?
C26_1 C21_1 B1_1 120.3(3) . . ?
F22_1 C22_1 C23_1 114.8(3) . . ?
F22_1 C22_1 C21_1 121.0(3) . . ?
C23_1 C22_1 C21_1 124.2(3) . . ?
F23_1 C23_1 C24_1 120.2(3) . . ?
F23_1 C23_1 C22_1 120.7(4) . . ?
C24_1 C23_1 C22_1 119.1(3) . . ?
F24_1 C24_1 C25_1 120.3(4) . . ?
F24_1 C24_1 C23_1 120.0(4) . . ?
C25_1 C24_1 C23_1 119.6(3) . . ?
F25_1 C25_1 C24_1 120.2(3) . . ?
F25_1 C25_1 C26_1 120.3(4) . . ?
C24_1 C25_1 C26_1 119.4(3) . . ?
F26_1 C26_1 C25_1 116.2(3) . . ?
F26_1 C26_1 C21_1 120.0(3) . . ?
C25_1 C26_1 C21_1 123.8(3) . . ?
C36_1 C31_1 C32_1 113.5(3) . . ?
C36_1 C31_1 B1_1 125.9(3) . . ?
C32_1 C31_1 B1_1 120.3(2) . . ?
F32_1 C32_1 C33_1 115.6(3) . . ?
F32_1 C32_1 C31_1 119.9(2) . . ?
C33_1 C32_1 C31_1 124.5(3) . . ?
F33_1 C33_1 C34_1 119.7(3) . . ?
F33_1 C33_1 C32_1 120.9(3) . . ?
C34_1 C33_1 C32_1 119.4(3) . . ?
F34_1 C34_1 C35_1 120.8(3) . . ?
F34_1 C34_1 C33_1 120.5(3) . . ?
C35_1 C34_1 C33_1 118.7(3) . . ?
F35_1 C35_1 C34_1 120.3(3) . . ?
F35_1 C35_1 C36_1 119.0(3) . . ?
C34_1 C35_1 C36_1 120.7(3) . . ?
F36_1 C36_1 C31_1 121.4(3) . . ?
F36_1 C36_1 C35_1 115.4(3) . . ?
C31_1 C36_1 C35_1 123.2(3) . . ?
C46_1 C41_1 C42_1 112.9(3) . . ?
C46_1 C41_1 B1_1 120.4(3) . . ?
C42_1 C41_1 B1_1 126.2(3) . . ?
F42_1 C42_1 C43_1 115.0(3) . . ?
F42_1 C42_1 C41_1 121.1(3) . . ?
C43_1 C42_1 C41_1 123.9(3) . . ?
F43_1 C43_1 C44_1 119.5(3) . . ?
F43_1 C43_1 C42_1 120.1(3) . . ?
C44_1 C43_1 C42_1 120.3(3) . . ?
F44_1 C44_1 C45_1 120.7(3) . . ?
F44_1 C44_1 C43_1 120.6(3) . . ?
C45_1 C44_1 C43_1 118.8(3) . . ?
F45_1 C45_1 C44_1 120.5(3) . . ?
F45_1 C45_1 C46_1 120.1(3) . . ?
C44_1 C45_1 C46_1 119.4(3) . . ?
F46_1 C46_1 C45_1 115.5(3) . . ?
F46_1 C46_1 C41_1 119.8(3) . . ?
C45_1 C46_1 C41_1 124.6(3) . . ?
C11_1 B1_1 C31_1 113.8(2) . . ?
C11_1 B1_1 C21_1 101.8(2) . . ?
C31_1 B1_1 C21_1 113.8(2) . . ?
C11_1 B1_1 C41_1 114.1(2) . . ?
C31_1 B1_1 C41_1 100.7(2) . . ?
C21_1 B1_1 C41_1 113.2(2) . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.067


####################################################################### 
# 
# 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_mks_049m

_database_code_depnum_ccdc_archive 'CCDC 2184012'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H101 Br2 Ga2 N6 P2'
_chemical_formula_weight         1363.74

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   14.7131(10)
_cell_length_b                   25.5509(18)
_cell_length_c                   18.5397(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.6843(16)
_cell_angle_gamma                90
_cell_volume                     6870.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      32.95

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             2852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    2.037
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            228807
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         33.212
_diffrn_reflns_theta_full        25.242
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26297
_reflns_number_gt                20984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 An isopropyl group is disordered over two positions. All its corresponding bond
 lengths and angles were restrained to be equal (SADI). RIGU and SIMU restraints 
 were applied to its atoms' anisotropic displacement parameters. The solvent
 molecule is disordered over a centre of inversion. It bond lengths and angles
 were restrained to be equal (SADI) and RIGU restraints were used for the
 displacement parameters. Due to their close proximity C3\_1 and C3\_2 were
 refined with common displacement parameters (EADP).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+3.6477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26297
_refine_ls_number_parameters     799
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.35688(2) 0.55802(2) 0.82758(2) 0.01497(3) Uani 1 1 d . . . . .
Br2 Br -0.03943(2) 0.56435(2) 0.94074(2) 0.01261(3) Uani 1 1 d . . . . .
Ga1 Ga 0.23876(2) 0.60964(2) 0.75585(2) 0.00983(3) Uani 1 1 d . . . . .
Ga2 Ga -0.10245(2) 0.61522(2) 0.83472(2) 0.00837(3) Uani 1 1 d . . . . .
P1 P 0.10943(2) 0.59584(2) 0.80978(2) 0.00981(6) Uani 1 1 d . . . . .
P2 P -0.01556(2) 0.62682(2) 0.74598(2) 0.01274(6) Uani 1 1 d . . . . .
N1 N 0.28986(8) 0.68019(4) 0.76778(6) 0.0122(2) Uani 1 1 d . . . . .
N2 N 0.26806(8) 0.59746(4) 0.65720(6) 0.0124(2) Uani 1 1 d . . . . .
N3 N -0.22344(8) 0.57838(4) 0.80698(6) 0.01036(19) Uani 1 1 d . . . . .
N4 N -0.15792(8) 0.67500(4) 0.87906(6) 0.0108(2) Uani 1 1 d . . . . .
N5 N 0.07311(9) 0.48997(4) 0.75074(6) 0.0148(2) Uani 1 1 d . . . . .
N6 N 0.14559(8) 0.49259(4) 0.86198(6) 0.0130(2) Uani 1 1 d . . . . .
C1 C 0.36180(10) 0.69188(5) 0.73539(8) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.38921(10) 0.66215(6) 0.67952(8) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.447765 0.670593 0.667528 0.020 Uiso 1 1 calc R U . . .
C3 C 0.34149(10) 0.62161(6) 0.63906(8) 0.0151(2) Uani 1 1 d . . . . .
C4 C 0.41652(12) 0.74111(6) 0.75717(9) 0.0237(3) Uani 1 1 d . . . . .
H4A H 0.451969 0.736872 0.806528 0.036 Uiso 1 1 calc R U . . .
H4B H 0.374275 0.770824 0.756565 0.036 Uiso 1 1 calc R U . . .
H4C H 0.458799 0.747567 0.722556 0.036 Uiso 1 1 calc R U . . .
C5 C 0.37712(11) 0.60595(7) 0.57012(9) 0.0234(3) Uani 1 1 d . . . . .
H5A H 0.418642 0.575898 0.580543 0.035 Uiso 1 1 calc R U . . .
H5B H 0.410674 0.635365 0.553113 0.035 Uiso 1 1 calc R U . . .
H5C H 0.325097 0.596446 0.532084 0.035 Uiso 1 1 calc R U . . .
C6 C 0.26047(10) 0.71952(5) 0.81544(8) 0.0135(2) Uani 1 1 d . . . . .
C7 C 0.30668(10) 0.72496(5) 0.88750(8) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.28319(12) 0.76742(6) 0.92832(9) 0.0217(3) Uani 1 1 d . . . . .
H8 H 0.314348 0.772258 0.977051 0.026 Uiso 1 1 calc R U . . .
C9 C 0.21537(13) 0.80246(6) 0.89890(9) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.201687 0.831725 0.926803 0.030 Uiso 1 1 calc R U . . .
C10 C 0.16742(12) 0.79489(6) 0.82882(9) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.119333 0.818417 0.809759 0.026 Uiso 1 1 calc R U . . .
C11 C 0.18844(11) 0.75333(5) 0.78562(8) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.37718(10) 0.68545(6) 0.92316(8) 0.0170(3) Uani 1 1 d . . . . .
H12 H 0.395157 0.663018 0.883653 0.020 Uiso 1 1 calc R U . . .
C13 C 0.46496(12) 0.71083(7) 0.96491(10) 0.0267(3) Uani 1 1 d . . . . .
H13A H 0.510623 0.683612 0.981546 0.040 Uiso 1 1 calc R U . . .
H13B H 0.450167 0.729898 1.007316 0.040 Uiso 1 1 calc R U . . .
H13C H 0.490194 0.735202 0.932552 0.040 Uiso 1 1 calc R U . . .
C14 C 0.33230(11) 0.65009(6) 0.97415(9) 0.0211(3) Uani 1 1 d . . . . .
H14A H 0.316574 0.670961 1.014662 0.032 Uiso 1 1 calc R U . . .
H14B H 0.375504 0.622336 0.993633 0.032 Uiso 1 1 calc R U . . .
H14C H 0.276150 0.634411 0.946707 0.032 Uiso 1 1 calc R U . . .
C15 C 0.13592(11) 0.74565(6) 0.70843(8) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.130788 0.707076 0.699547 0.024 Uiso 1 1 calc R U . . .
C16 C 0.18647(14) 0.76861(8) 0.65023(10) 0.0347(4) Uani 1 1 d . . . . .
H16A H 0.243349 0.748856 0.649309 0.052 Uiso 1 1 calc R U . . .
H16B H 0.201638 0.805341 0.661806 0.052 Uiso 1 1 calc R U . . .
H16C H 0.146852 0.766381 0.602232 0.052 Uiso 1 1 calc R U . . .
C17 C 0.03818(12) 0.76725(7) 0.69885(9) 0.0245(3) Uani 1 1 d . . . . .
H17A H 0.040424 0.805526 0.702134 0.037 Uiso 1 1 calc R U . . .
H17B H 0.006881 0.753280 0.737379 0.037 Uiso 1 1 calc R U . . .
H17C H 0.004341 0.756861 0.650885 0.037 Uiso 1 1 calc R U . . .
C18 C 0.21864(10) 0.56047(5) 0.60604(7) 0.0138(2) Uani 1 1 d . . . . .
C19 C 0.24667(10) 0.50786(6) 0.60623(8) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.19658(11) 0.47382(6) 0.55534(8) 0.0195(3) Uani 1 1 d . . . . .
H20 H 0.212840 0.437820 0.556083 0.023 Uiso 1 1 calc R U . . .
C21 C 0.12394(11) 0.49147(6) 0.50402(8) 0.0194(3) Uani 1 1 d . . . . .
H21 H 0.091724 0.467938 0.469077 0.023 Uiso 1 1 calc R U . . .
C22 C 0.09838(11) 0.54349(6) 0.50375(8) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.048816 0.555528 0.468031 0.023 Uiso 1 1 calc R U . . .
C23 C 0.14396(10) 0.57866(6) 0.55491(8) 0.0164(3) Uani 1 1 d D . . . .
C24 C 0.33011(11) 0.48631(6) 0.65699(9) 0.0225(3) Uani 1 1 d . . . . .
H24 H 0.360999 0.516002 0.686632 0.027 Uiso 1 1 calc R U . . .
C25 C 0.40023(13) 0.46191(8) 0.61377(12) 0.0365(5) Uani 1 1 d . . . . .
H25A H 0.456657 0.452808 0.647531 0.055 Uiso 1 1 calc R U . . .
H25B H 0.414857 0.487137 0.577581 0.055 Uiso 1 1 calc R U . . .
H25C H 0.373774 0.430268 0.588695 0.055 Uiso 1 1 calc R U . . .
C26 C 0.30188(15) 0.44597(7) 0.70938(10) 0.0329(4) Uani 1 1 d . . . . .
H26A H 0.259820 0.462140 0.738628 0.049 Uiso 1 1 calc R U . . .
H26B H 0.356840 0.433148 0.741880 0.049 Uiso 1 1 calc R U . . .
H26C H 0.270779 0.416641 0.681392 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1074(12) 0.6348(5) 0.5601(11) 0.024(3) Uani 0.32(3) 1 d D U P A 1
H27 H 0.129852 0.648012 0.610716 0.029 Uiso 0.32(3) 1 calc R U P A 1
C28 C 0.1490(9) 0.6691(9) 0.5066(19) 0.064(6) Uani 0.32(3) 1 d D U P A 1
H28A H 0.216145 0.670000 0.520999 0.097 Uiso 0.32(3) 1 calc R U P A 1
H28B H 0.124209 0.704621 0.507353 0.097 Uiso 0.32(3) 1 calc R U P A 1
H28C H 0.133166 0.654557 0.457156 0.097 Uiso 0.32(3) 1 calc R U P A 1
C29 C 0.0028(12) 0.6397(11) 0.5448(15) 0.018(2) Uani 0.32(3) 1 d D U P A 1
H29A H -0.014698 0.676064 0.552438 0.027 Uiso 0.32(3) 1 calc R U P A 1
H29B H -0.024012 0.616754 0.577964 0.027 Uiso 0.32(3) 1 calc R U P A 1
H29C H -0.020323 0.629572 0.494014 0.027 Uiso 0.32(3) 1 calc R U P A 1
C27' C 0.1179(6) 0.6363(2) 0.5468(5) 0.0198(10) Uani 0.68(3) 1 d D U P A 2
H27' H 0.153131 0.655492 0.589563 0.024 Uiso 0.68(3) 1 calc R U P A 2
C28' C 0.1434(5) 0.6600(2) 0.4772(4) 0.0365(12) Uani 0.68(3) 1 d D U P A 2
H28D H 0.112002 0.640727 0.434493 0.055 Uiso 0.68(3) 1 calc R U P A 2
H28E H 0.210248 0.657744 0.479137 0.055 Uiso 0.68(3) 1 calc R U P A 2
H28F H 0.124297 0.696802 0.473365 0.055 Uiso 0.68(3) 1 calc R U P A 2
C29' C 0.0157(6) 0.6440(5) 0.5480(7) 0.0235(16) Uani 0.68(3) 1 d D U P A 2
H29D H -0.020398 0.627101 0.505104 0.035 Uiso 0.68(3) 1 calc R U P A 2
H29E H 0.001653 0.681527 0.547126 0.035 Uiso 0.68(3) 1 calc R U P A 2
H29F H 0.000092 0.628409 0.592638 0.035 Uiso 0.68(3) 1 calc R U P A 2
C30 C -0.29210(10) 0.58594(5) 0.84382(8) 0.0134(2) Uani 1 1 d . . . . .
C31 C -0.29022(10) 0.62456(5) 0.89835(8) 0.0156(3) Uani 1 1 d . . . . .
H31 H -0.334067 0.620689 0.930188 0.019 Uiso 1 1 calc R U . . .
C32 C -0.23202(10) 0.66763(5) 0.91122(7) 0.0135(2) Uani 1 1 d . . . . .
C33 C -0.37912(11) 0.55374(6) 0.82843(9) 0.0215(3) Uani 1 1 d . . . . .
H33A H -0.432077 0.575613 0.834349 0.032 Uiso 1 1 calc R U . . .
H33B H -0.374612 0.524300 0.862735 0.032 Uiso 1 1 calc R U . . .
H33C H -0.387202 0.540374 0.778210 0.032 Uiso 1 1 calc R U . . .
C34 C -0.25713(11) 0.70884(6) 0.96286(9) 0.0211(3) Uani 1 1 d . . . . .
H34A H -0.205917 0.713407 1.003597 0.032 Uiso 1 1 calc R U . . .
H34B H -0.312340 0.697787 0.981878 0.032 Uiso 1 1 calc R U . . .
H34C H -0.269420 0.742054 0.936601 0.032 Uiso 1 1 calc R U . . .
C35 C -0.23416(9) 0.53967(5) 0.74948(7) 0.0116(2) Uani 1 1 d . . . . .
C36 C -0.22371(10) 0.48589(5) 0.76674(8) 0.0142(2) Uani 1 1 d . . . . .
C37 C -0.23545(12) 0.45019(6) 0.70878(9) 0.0210(3) Uani 1 1 d . . . . .
H37 H -0.227797 0.413883 0.719078 0.025 Uiso 1 1 calc R U . . .
C38 C -0.25788(13) 0.46638(6) 0.63699(9) 0.0247(3) Uani 1 1 d . . . . .
H38 H -0.266228 0.441357 0.598550 0.030 Uiso 1 1 calc R U . . .
C39 C -0.26820(11) 0.51933(6) 0.62114(8) 0.0207(3) Uani 1 1 d . . . . .
H39 H -0.284110 0.530254 0.571642 0.025 Uiso 1 1 calc R U . . .
C40 C -0.25560(10) 0.55678(5) 0.67663(7) 0.0142(2) Uani 1 1 d . . . . .
C41 C -0.20036(11) 0.46532(5) 0.84440(8) 0.0171(3) Uani 1 1 d . . . . .
H41 H -0.199954 0.495569 0.878676 0.021 Uiso 1 1 calc R U . . .
C42 C -0.27163(14) 0.42531(7) 0.86189(10) 0.0293(4) Uani 1 1 d . . . . .
H42A H -0.260199 0.417645 0.914437 0.044 Uiso 1 1 calc R U . . .
H42B H -0.266310 0.393004 0.834406 0.044 Uiso 1 1 calc R U . . .
H42C H -0.333801 0.439765 0.847986 0.044 Uiso 1 1 calc R U . . .
C43 C -0.10435(13) 0.44049(6) 0.85770(10) 0.0266(3) Uani 1 1 d . . . . .
H43A H -0.087750 0.430829 0.909393 0.040 Uiso 1 1 calc R U . . .
H43B H -0.059281 0.465619 0.844958 0.040 Uiso 1 1 calc R U . . .
H43C H -0.104523 0.409123 0.827254 0.040 Uiso 1 1 calc R U . . .
C44 C -0.26809(10) 0.61473(6) 0.65877(8) 0.0159(3) Uani 1 1 d . . . . .
H44 H -0.224772 0.634456 0.696517 0.019 Uiso 1 1 calc R U . . .
C45 C -0.36611(12) 0.63269(8) 0.66422(12) 0.0327(4) Uani 1 1 d . . . . .
H45A H -0.377715 0.627019 0.714159 0.049 Uiso 1 1 calc R U . . .
H45B H -0.410651 0.612550 0.629828 0.049 Uiso 1 1 calc R U . . .
H45C H -0.372635 0.669997 0.652173 0.049 Uiso 1 1 calc R U . . .
C46 C -0.24472(15) 0.62909(7) 0.58423(9) 0.0309(4) Uani 1 1 d . . . . .
H46A H -0.183022 0.616040 0.580598 0.046 Uiso 1 1 calc R U . . .
H46B H -0.246095 0.667224 0.578538 0.046 Uiso 1 1 calc R U . . .
H46C H -0.290032 0.613228 0.545620 0.046 Uiso 1 1 calc R U . . .
C47 C -0.11891(10) 0.72701(5) 0.88176(7) 0.0127(2) Uani 1 1 d . . . . .
C48 C -0.04689(10) 0.74103(5) 0.93839(8) 0.0150(2) Uani 1 1 d . . . . .
C49 C -0.01431(11) 0.79254(6) 0.94019(9) 0.0199(3) Uani 1 1 d . . . . .
H49 H 0.034255 0.802769 0.978035 0.024 Uiso 1 1 calc R U . . .
C50 C -0.05120(11) 0.82888(6) 0.88815(9) 0.0223(3) Uani 1 1 d . . . . .
H50 H -0.028488 0.863755 0.890688 0.027 Uiso 1 1 calc R U . . .
C51 C -0.12133(11) 0.81427(6) 0.83235(9) 0.0214(3) Uani 1 1 d . . . . .
H51 H -0.145954 0.839226 0.796329 0.026 Uiso 1 1 calc R U . . .
C52 C -0.15648(10) 0.76331(5) 0.82818(8) 0.0161(3) Uani 1 1 d . . . . .
C53 C -0.00453(11) 0.70233(6) 0.99631(8) 0.0167(3) Uani 1 1 d . . . . .
H53 H -0.042746 0.669760 0.990184 0.020 Uiso 1 1 calc R U . . .
C54 C -0.00378(13) 0.72290(7) 1.07429(9) 0.0261(3) Uani 1 1 d . . . . .
H54A H 0.018392 0.695358 1.109693 0.039 Uiso 1 1 calc R U . . .
H54B H -0.066404 0.733131 1.079915 0.039 Uiso 1 1 calc R U . . .
H54C H 0.037134 0.753332 1.082998 0.039 Uiso 1 1 calc R U . . .
C55 C 0.09328(11) 0.68779(6) 0.98561(9) 0.0236(3) Uani 1 1 d . . . . .
H55A H 0.118303 0.661205 1.021639 0.035 Uiso 1 1 calc R U . . .
H55B H 0.132519 0.719000 0.992185 0.035 Uiso 1 1 calc R U . . .
H55C H 0.091627 0.673860 0.936155 0.035 Uiso 1 1 calc R U . . .
C56 C -0.23563(11) 0.74952(6) 0.76690(9) 0.0194(3) Uani 1 1 d . . . . .
H56 H -0.251175 0.711802 0.772561 0.023 Uiso 1 1 calc R U . . .
C57 C -0.32212(12) 0.78182(8) 0.77258(11) 0.0325(4) Uani 1 1 d . . . . .
H57A H -0.309444 0.818966 0.765618 0.049 Uiso 1 1 calc R U . . .
H57B H -0.339118 0.776703 0.820984 0.049 Uiso 1 1 calc R U . . .
H57C H -0.373009 0.770408 0.734772 0.049 Uiso 1 1 calc R U . . .
C58 C -0.20869(13) 0.75624(7) 0.69144(9) 0.0283(4) Uani 1 1 d . . . . .
H58A H -0.157938 0.732368 0.686588 0.042 Uiso 1 1 calc R U . . .
H58B H -0.189007 0.792421 0.685665 0.042 Uiso 1 1 calc R U . . .
H58C H -0.261844 0.748249 0.653618 0.042 Uiso 1 1 calc R U . . .
C59 C 0.11064(9) 0.52328(5) 0.80439(7) 0.0111(2) Uani 1 1 d . . . . .
C60 C 0.08564(12) 0.43847(5) 0.77441(9) 0.0197(3) Uani 1 1 d . . . . .
C61 C 0.13182(11) 0.44015(5) 0.84423(8) 0.0178(3) Uani 1 1 d . . . . .
C62 C 0.02582(11) 0.50451(6) 0.67799(8) 0.0195(3) Uani 1 1 d . . . . .
H62A H 0.023236 0.542733 0.673800 0.029 Uiso 1 1 calc R U . . .
H62B H -0.036975 0.490346 0.670215 0.029 Uiso 1 1 calc R U . . .
H62C H 0.059397 0.490218 0.641043 0.029 Uiso 1 1 calc R U . . .
C63 C 0.18894(10) 0.51127(6) 0.93410(7) 0.0167(3) Uani 1 1 d . . . . .
H63A H 0.167307 0.490243 0.972055 0.025 Uiso 1 1 calc R U . . .
H63B H 0.172517 0.548042 0.939747 0.025 Uiso 1 1 calc R U . . .
H63C H 0.256057 0.508065 0.938875 0.025 Uiso 1 1 calc R U . . .
C64 C 0.05126(16) 0.39335(6) 0.72650(11) 0.0335(4) Uani 1 1 d . . . . .
H64A H 0.063912 0.360658 0.754008 0.050 Uiso 1 1 calc R U . . .
H64B H 0.082595 0.392786 0.683860 0.050 Uiso 1 1 calc R U . . .
H64C H -0.015338 0.396935 0.710143 0.050 Uiso 1 1 calc R U . . .
C65 C 0.16390(13) 0.39721(6) 0.89686(9) 0.0252(3) Uani 1 1 d . . . . .
H65A H 0.132768 0.400052 0.939455 0.038 Uiso 1 1 calc R U . . .
H65B H 0.230693 0.400038 0.912746 0.038 Uiso 1 1 calc R U . . .
H65C H 0.149313 0.363312 0.872965 0.038 Uiso 1 1 calc R U . . .
C1_1 C 0.4425(4) 0.39713(15) 0.9062(3) 0.0392(12) Uani 0.731(17) 1 d D . P B 3
H1A_1 H 0.414845 0.416426 0.862314 0.059 Uiso 0.731(17) 1 calc R U P B 3
H1B_1 H 0.405597 0.365890 0.911557 0.059 Uiso 0.731(17) 1 calc R U P B 3
H1C_1 H 0.505412 0.386652 0.901748 0.059 Uiso 0.731(17) 1 calc R U P B 3
C2_1 C 0.4453(3) 0.43208(14) 0.9733(3) 0.0233(7) Uani 0.731(17) 1 d D . P B 3
H2A_1 H 0.381590 0.442575 0.977556 0.028 Uiso 0.731(17) 1 calc R U P B 3
H2AB_1 H 0.470724 0.411890 1.017742 0.028 Uiso 0.731(17) 1 calc R U P B 3
C3_1 C 0.5035(7) 0.4811(4) 0.9697(7) 0.0228(9) Uani 0.731(17) 1 d D . P B 3
H3A_1 H 0.568833 0.470725 0.972246 0.027 Uiso 0.731(17) 1 calc R U P B 3
H3AB_1 H 0.483431 0.498705 0.922152 0.027 Uiso 0.731(17) 1 calc R U P B 3
C1_2 C 0.4687(10) 0.4067(6) 0.8809(10) 0.047(3) Uani 0.269(17) 1 d D . P B 4
H1A_2 H 0.421152 0.380132 0.866048 0.071 Uiso 0.269(17) 1 calc R U P B 4
H1B_2 H 0.528824 0.389607 0.894048 0.071 Uiso 0.269(17) 1 calc R U P B 4
H1C_2 H 0.470475 0.431018 0.840321 0.071 Uiso 0.269(17) 1 calc R U P B 4
C2_2 C 0.4463(9) 0.4366(5) 0.9466(11) 0.036(3) Uani 0.269(17) 1 d D . P B 4
H2A_2 H 0.447101 0.412103 0.988044 0.043 Uiso 0.269(17) 1 calc R U P B 4
H2AB_2 H 0.383289 0.451283 0.934345 0.043 Uiso 0.269(17) 1 calc R U P B 4
C3_2 C 0.514(2) 0.4809(11) 0.9701(19) 0.0228(9) Uani 0.269(17) 1 d D . P B 4
H3A_2 H 0.520786 0.501779 0.926338 0.027 Uiso 0.269(17) 1 calc R U P B 4
H3AB_2 H 0.574909 0.465518 0.989494 0.027 Uiso 0.269(17) 1 calc R U P B 4


_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
Br1 Ga1 2.3981(2) . ?
Br2 Ga2 2.4083(2) . ?
Ga1 N1 1.9513(11) . ?
Ga1 N2 1.9732(11) . ?
Ga1 P1 2.3205(4) . ?
Ga2 N4 1.9751(11) . ?
Ga2 N3 2.0028(11) . ?
Ga2 P2 2.2664(4) . ?
P1 C59 1.8570(13) . ?
P1 P2 2.1623(5) . ?
N1 C1 1.3356(18) . ?
N1 C6 1.4513(17) . ?
N2 C3 1.3355(18) . ?
N2 C18 1.4454(17) . ?
N3 C30 1.3254(17) . ?
N3 C35 1.4433(17) . ?
N4 C32 1.3408(17) . ?
N4 C47 1.4450(17) . ?
N5 C59 1.3543(17) . ?
N5 C60 1.3894(18) . ?
N5 C62 1.4579(19) . ?
N6 C59 1.3544(17) . ?
N6 C61 1.3865(18) . ?
N6 C63 1.4613(18) . ?
C1 C2 1.398(2) . ?
C1 C4 1.511(2) . ?
C2 C3 1.397(2) . ?
C3 C5 1.515(2) . ?
C6 C7 1.400(2) . ?
C6 C11 1.406(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.517(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.384(2) . ?
C10 C11 1.396(2) . ?
C11 C15 1.520(2) . ?
C12 C13 1.533(2) . ?
C12 C14 1.535(2) . ?
C15 C17 1.522(2) . ?
C15 C16 1.527(2) . ?
C18 C23 1.404(2) . ?
C18 C19 1.406(2) . ?
C19 C20 1.398(2) . ?
C19 C24 1.519(2) . ?
C20 C21 1.382(2) . ?
C21 C22 1.381(2) . ?
C22 C23 1.394(2) . ?
C23 C27' 1.523(5) . ?
C23 C27 1.539(13) . ?
C24 C26 1.521(3) . ?
C24 C25 1.540(2) . ?
C27 C29 1.524(12) . ?
C27 C28 1.526(11) . ?
C27' C29' 1.519(6) . ?
C27' C28' 1.528(6) . ?
C30 C31 1.4098(19) . ?
C30 C33 1.508(2) . ?
C31 C32 1.390(2) . ?
C32 C34 1.5101(19) . ?
C35 C40 1.4041(19) . ?
C35 C36 1.4134(19) . ?
C36 C37 1.3978(19) . ?
C36 C41 1.517(2) . ?
C37 C38 1.380(2) . ?
C38 C39 1.387(2) . ?
C39 C40 1.394(2) . ?
C40 C44 1.522(2) . ?
C41 C43 1.530(2) . ?
C41 C42 1.538(2) . ?
C44 C46 1.524(2) . ?
C44 C45 1.533(2) . ?
C47 C52 1.403(2) . ?
C47 C48 1.407(2) . ?
C48 C49 1.399(2) . ?
C48 C53 1.515(2) . ?
C49 C50 1.383(2) . ?
C50 C51 1.384(2) . ?
C51 C52 1.398(2) . ?
C52 C56 1.525(2) . ?
C53 C55 1.531(2) . ?
C53 C54 1.537(2) . ?
C56 C58 1.526(2) . ?
C56 C57 1.535(2) . ?
C60 C61 1.358(2) . ?
C60 C64 1.491(2) . ?
C61 C65 1.491(2) . ?
C1_1 C2_1 1.526(4) . ?
C2_1 C3_1 1.526(7) . ?
C3_1 C3_1 1.498(16) 3_667 ?
C1_2 C2_2 1.521(11) . ?
C2_2 C3_2 1.522(13) . ?
C3_2 C3_2 1.58(5) 3_667 ?

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 96.36(5) . . ?
N1 Ga1 P1 114.82(3) . . ?
N2 Ga1 P1 134.28(4) . . ?
N1 Ga1 Br1 102.46(4) . . ?
N2 Ga1 Br1 100.16(4) . . ?
P1 Ga1 Br1 104.349(11) . . ?
N4 Ga2 N3 93.36(5) . . ?
N4 Ga2 P2 121.61(3) . . ?
N3 Ga2 P2 117.42(3) . . ?
N4 Ga2 Br2 101.94(3) . . ?
N3 Ga2 Br2 99.17(3) . . ?
P2 Ga2 Br2 118.447(12) . . ?
C59 P1 P2 110.55(5) . . ?
C59 P1 Ga1 96.46(4) . . ?
P2 P1 Ga1 113.099(18) . . ?
P1 P2 Ga2 94.977(17) . . ?
C1 N1 C6 117.31(11) . . ?
C1 N1 Ga1 118.36(9) . . ?
C6 N1 Ga1 124.06(9) . . ?
C3 N2 C18 118.42(11) . . ?
C3 N2 Ga1 118.20(9) . . ?
C18 N2 Ga1 123.17(9) . . ?
C30 N3 C35 118.84(11) . . ?
C30 N3 Ga2 121.39(9) . . ?
C35 N3 Ga2 119.59(8) . . ?
C32 N4 C47 117.50(11) . . ?
C32 N4 Ga2 120.02(9) . . ?
C47 N4 Ga2 122.41(9) . . ?
C59 N5 C60 110.30(12) . . ?
C59 N5 C62 126.27(12) . . ?
C60 N5 C62 123.43(12) . . ?
C59 N6 C61 110.57(12) . . ?
C59 N6 C63 125.56(12) . . ?
C61 N6 C63 123.83(12) . . ?
N1 C1 C2 124.13(13) . . ?
N1 C1 C4 119.52(13) . . ?
C2 C1 C4 116.31(13) . . ?
C3 C2 C1 128.27(13) . . ?
N2 C3 C2 124.22(13) . . ?
N2 C3 C5 119.99(13) . . ?
C2 C3 C5 115.79(13) . . ?
C7 C6 C11 121.80(13) . . ?
C7 C6 N1 120.20(13) . . ?
C11 C6 N1 117.90(12) . . ?
C8 C7 C6 117.93(14) . . ?
C8 C7 C12 119.57(13) . . ?
C6 C7 C12 122.44(12) . . ?
C9 C8 C7 121.09(15) . . ?
C8 C9 C10 120.01(14) . . ?
C9 C10 C11 121.18(15) . . ?
C10 C11 C6 117.83(14) . . ?
C10 C11 C15 120.77(14) . . ?
C6 C11 C15 121.39(13) . . ?
C7 C12 C13 113.24(13) . . ?
C7 C12 C14 109.06(12) . . ?
C13 C12 C14 110.55(13) . . ?
C11 C15 C17 112.55(13) . . ?
C11 C15 C16 112.62(15) . . ?
C17 C15 C16 109.94(13) . . ?
C23 C18 C19 120.94(13) . . ?
C23 C18 N2 118.47(12) . . ?
C19 C18 N2 120.56(13) . . ?
C20 C19 C18 118.16(14) . . ?
C20 C19 C24 118.15(13) . . ?
C18 C19 C24 123.66(13) . . ?
C21 C20 C19 121.36(14) . . ?
C22 C21 C20 119.68(14) . . ?
C21 C22 C23 121.24(14) . . ?
C22 C23 C18 118.57(13) . . ?
C22 C23 C27' 118.2(4) . . ?
C18 C23 C27' 122.8(4) . . ?
C22 C23 C27 120.6(8) . . ?
C18 C23 C27 120.5(8) . . ?
C19 C24 C26 111.23(15) . . ?
C19 C24 C25 111.51(14) . . ?
C26 C24 C25 109.67(15) . . ?
C29 C27 C28 109.5(11) . . ?
C29 C27 C23 114.7(16) . . ?
C28 C27 C23 108.2(10) . . ?
C29' C27' C23 110.9(7) . . ?
C29' C27' C28' 110.2(5) . . ?
C23 C27' C28' 111.9(5) . . ?
N3 C30 C31 123.14(13) . . ?
N3 C30 C33 121.30(12) . . ?
C31 C30 C33 115.55(12) . . ?
C32 C31 C30 127.91(13) . . ?
N4 C32 C31 123.94(12) . . ?
N4 C32 C34 119.20(12) . . ?
C31 C32 C34 116.83(12) . . ?
C40 C35 C36 121.25(12) . . ?
C40 C35 N3 118.43(12) . . ?
C36 C35 N3 120.32(12) . . ?
C37 C36 C35 117.76(13) . . ?
C37 C36 C41 118.84(13) . . ?
C35 C36 C41 123.40(12) . . ?
C38 C37 C36 121.62(14) . . ?
C37 C38 C39 119.78(14) . . ?
C38 C39 C40 121.11(14) . . ?
C39 C40 C35 118.46(13) . . ?
C39 C40 C44 120.74(13) . . ?
C35 C40 C44 120.77(12) . . ?
C36 C41 C43 110.61(13) . . ?
C36 C41 C42 112.15(13) . . ?
C43 C41 C42 109.53(13) . . ?
C40 C44 C46 113.21(13) . . ?
C40 C44 C45 110.95(13) . . ?
C46 C44 C45 110.24(14) . . ?
C52 C47 C48 121.17(12) . . ?
C52 C47 N4 118.47(12) . . ?
C48 C47 N4 120.33(12) . . ?
C49 C48 C47 118.00(13) . . ?
C49 C48 C53 119.91(13) . . ?
C47 C48 C53 122.09(12) . . ?
C50 C49 C48 121.49(14) . . ?
C49 C50 C51 119.75(14) . . ?
C50 C51 C52 120.99(14) . . ?
C51 C52 C47 118.59(14) . . ?
C51 C52 C56 119.03(13) . . ?
C47 C52 C56 122.36(12) . . ?
C48 C53 C55 110.50(13) . . ?
C48 C53 C54 112.37(12) . . ?
C55 C53 C54 110.29(13) . . ?
C52 C56 C58 111.92(13) . . ?
C52 C56 C57 111.25(14) . . ?
C58 C56 C57 110.39(14) . . ?
N5 C59 N6 105.61(11) . . ?
N5 C59 P1 131.34(10) . . ?
N6 C59 P1 122.78(10) . . ?
C61 C60 N5 106.85(12) . . ?
C61 C60 C64 131.12(14) . . ?
N5 C60 C64 122.03(15) . . ?
C60 C61 N6 106.65(12) . . ?
C60 C61 C65 130.78(14) . . ?
N6 C61 C65 122.56(14) . . ?
C3_1 C2_1 C1_1 112.5(4) . . ?
C3_1 C3_1 C2_1 112.7(10) 3_667 . ?
C1_2 C2_2 C3_2 112.6(12) . . ?
C2_2 C3_2 C3_2 115(3) . 3_667 ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_mks_005m

_database_code_depnum_ccdc_archive 'CCDC 2184010'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H82 Br2 Ga2 N4 P2'
_chemical_formula_weight         1196.47

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'
Br Br -0.6763 1.2805 '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      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                   13.6417(6)
_cell_length_b                   13.9614(6)
_cell_length_c                   15.7579(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.1021(15)
_cell_angle_gamma                90
_cell_volume                     2897.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9533
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      80.80

_exptl_crystal_description       tablet
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    3.569
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            113993
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.824
_diffrn_reflns_theta_max         80.790
_diffrn_reflns_theta_full        67.679
_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             6312
_reflns_number_gt                5955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+1.8037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6312
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Br1 Br 0.68060(2) 0.06158(2) 0.23136(2) 0.02288(5) Uani 1 1 d . . . . .
Ga1 Ga 0.55060(2) 0.13265(2) 0.11952(2) 0.01396(5) Uani 1 1 d . . . . .
P1 P 0.44385(3) 0.03052(3) 0.02210(3) 0.02193(8) Uani 1 1 d . . . . .
N1 N 0.62027(8) 0.23179(8) 0.07113(7) 0.0148(2) Uani 1 1 d . . . . .
N2 N 0.47787(8) 0.21586(9) 0.18006(7) 0.0158(2) Uani 1 1 d . . . . .
C1 C 0.64117(10) 0.31420(10) 0.11476(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.60105(11) 0.34056(11) 0.18513(9) 0.0202(3) Uani 1 1 d . . . . .
H2 H 0.633404 0.393073 0.219605 0.024 Uiso 1 1 calc R U . . .
C3 C 0.51955(10) 0.29949(10) 0.21105(9) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.71150(12) 0.38518(11) 0.08884(11) 0.0253(3) Uani 1 1 d . . . . .
H4A H 0.709088 0.376637 0.026596 0.038 Uiso 1 1 calc R U . . .
H4B H 0.780996 0.374615 0.124660 0.038 Uiso 1 1 calc R U . . .
H4C H 0.690118 0.450423 0.098401 0.038 Uiso 1 1 calc R U . . .
C5 C 0.47849(12) 0.35357(12) 0.27728(11) 0.0265(3) Uani 1 1 d . . . . .
H5A H 0.474939 0.422004 0.262947 0.040 Uiso 1 1 calc R U . . .
H5B H 0.523471 0.343948 0.336230 0.040 Uiso 1 1 calc R U . . .
H5C H 0.410408 0.329890 0.275675 0.040 Uiso 1 1 calc R U . . .
C6 C 0.65353(10) 0.21252(10) -0.00743(8) 0.0155(2) Uani 1 1 d . . . . .
C7 C 0.75006(10) 0.17349(10) -0.00108(9) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.77639(11) 0.15125(12) -0.07869(10) 0.0231(3) Uani 1 1 d . . . . .
H8 H 0.841167 0.124199 -0.075427 0.028 Uiso 1 1 calc R U . . .
C9 C 0.71040(12) 0.16769(13) -0.16002(10) 0.0271(3) Uani 1 1 d . . . . .
H9 H 0.730057 0.152936 -0.212105 0.033 Uiso 1 1 calc R U . . .
C10 C 0.61548(12) 0.20579(13) -0.16517(10) 0.0267(3) Uani 1 1 d . . . . .
H10 H 0.570390 0.217113 -0.221310 0.032 Uiso 1 1 calc R U . . .
C11 C 0.58439(11) 0.22796(11) -0.09008(9) 0.0212(3) Uani 1 1 d . . . . .
C12 C 0.82695(11) 0.15346(12) 0.08585(9) 0.0220(3) Uani 1 1 d . . . . .
H12 H 0.796955 0.174129 0.134427 0.026 Uiso 1 1 calc R U . . .
C13 C 0.92517(11) 0.20968(15) 0.09386(10) 0.0316(4) Uani 1 1 d . . . . .
H13A H 0.956503 0.189418 0.047450 0.047 Uiso 1 1 calc R U . . .
H13B H 0.972113 0.197344 0.151442 0.047 Uiso 1 1 calc R U . . .
H13C H 0.909819 0.278302 0.087811 0.047 Uiso 1 1 calc R U . . .
C14 C 0.85102(14) 0.04650(14) 0.09690(12) 0.0337(4) Uani 1 1 d . . . . .
H14A H 0.787621 0.010181 0.087543 0.051 Uiso 1 1 calc R U . . .
H14B H 0.893492 0.034397 0.156407 0.051 Uiso 1 1 calc R U . . .
H14C H 0.887365 0.026387 0.053845 0.051 Uiso 1 1 calc R U . . .
C15 C 0.47841(13) 0.26787(15) -0.09941(10) 0.0325(4) Uani 1 1 d . . . . .
H15 H 0.458653 0.252797 -0.044061 0.039 Uiso 1 1 calc R U . . .
C16 C 0.39883(12) 0.22381(15) -0.17563(11) 0.0352(4) Uani 1 1 d . . . . .
H16A H 0.414134 0.240669 -0.231173 0.053 Uiso 1 1 calc R U . . .
H16B H 0.331554 0.248422 -0.175617 0.053 Uiso 1 1 calc R U . . .
H16C H 0.399598 0.153982 -0.169125 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4780(2) 0.37632(18) -0.1093(2) 0.0779(11) Uani 1 1 d . . . . .
H17A H 0.501543 0.393351 -0.161018 0.117 Uiso 1 1 calc R U . . .
H17B H 0.523250 0.404874 -0.056721 0.117 Uiso 1 1 calc R U . . .
H17C H 0.408861 0.400551 -0.116558 0.117 Uiso 1 1 calc R U . . .
C18 C 0.38104(10) 0.18382(10) 0.19088(9) 0.0168(3) Uani 1 1 d . . . . .
C19 C 0.37662(11) 0.12270(11) 0.26080(10) 0.0206(3) Uani 1 1 d . . . . .
C20 C 0.28177(12) 0.08721(12) 0.26389(11) 0.0270(3) Uani 1 1 d . . . . .
H20 H 0.277273 0.045744 0.310527 0.032 Uiso 1 1 calc R U . . .
C21 C 0.19461(12) 0.11118(14) 0.20062(12) 0.0308(4) Uani 1 1 d . . . . .
H21 H 0.130950 0.085882 0.203606 0.037 Uiso 1 1 calc R U . . .
C22 C 0.20006(11) 0.17205(14) 0.13289(11) 0.0291(3) Uani 1 1 d . . . . .
H22 H 0.139521 0.188903 0.090056 0.035 Uiso 1 1 calc R U . . .
C23 C 0.29251(11) 0.20925(11) 0.12608(10) 0.0215(3) Uani 1 1 d . . . . .
C24 C 0.46936(11) 0.09460(12) 0.33332(10) 0.0246(3) Uani 1 1 d . . . . .
H24 H 0.529778 0.127726 0.322134 0.030 Uiso 1 1 calc R U . . .
C25 C 0.45781(14) 0.12753(16) 0.42293(11) 0.0375(4) Uani 1 1 d . . . . .
H25A H 0.446721 0.196922 0.421864 0.056 Uiso 1 1 calc R U . . .
H25B H 0.519643 0.111822 0.468549 0.056 Uiso 1 1 calc R U . . .
H25C H 0.399661 0.094917 0.435725 0.056 Uiso 1 1 calc R U . . .
C26 C 0.48822(13) -0.01350(13) 0.33368(13) 0.0336(4) Uani 1 1 d . . . . .
H26A H 0.430112 -0.047384 0.345215 0.050 Uiso 1 1 calc R U . . .
H26B H 0.549740 -0.029149 0.379673 0.050 Uiso 1 1 calc R U . . .
H26C H 0.496892 -0.033160 0.276373 0.050 Uiso 1 1 calc R U . . .
C27 C 0.29479(12) 0.27701(14) 0.05097(11) 0.0294(3) Uani 1 1 d . . . . .
H27 H 0.365704 0.278146 0.044313 0.035 Uiso 1 1 calc R U . . .
C28 C 0.26715(17) 0.37956(15) 0.07267(14) 0.0435(5) Uani 1 1 d . . . . .
H28A H 0.268743 0.422256 0.023680 0.065 Uiso 1 1 calc R U . . .
H28B H 0.316253 0.401829 0.126100 0.065 Uiso 1 1 calc R U . . .
H28C H 0.198888 0.379793 0.082016 0.065 Uiso 1 1 calc R U . . .
C29 C 0.22453(15) 0.24487(16) -0.03636(11) 0.0384(4) Uani 1 1 d . . . . .
H29A H 0.232918 0.287532 -0.083354 0.058 Uiso 1 1 calc R U . . .
H29B H 0.153939 0.247274 -0.032727 0.058 Uiso 1 1 calc R U . . .
H29C H 0.241584 0.179165 -0.049103 0.058 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
Br1 Ga1 2.3680(2) . ?
Ga1 N2 1.9331(12) . ?
Ga1 N1 1.9439(12) . ?
Ga1 P1 2.3120(4) . ?
P1 P1 2.0282(8) 3_655 ?
N1 C1 1.3325(18) . ?
N1 C6 1.4503(17) . ?
N2 C3 1.3343(18) . ?
N2 C18 1.4462(17) . ?
C1 C2 1.407(2) . ?
C1 C4 1.508(2) . ?
C2 C3 1.403(2) . ?
C3 C5 1.509(2) . ?
C6 C7 1.4044(19) . ?
C6 C11 1.4115(19) . ?
C7 C8 1.396(2) . ?
C7 C12 1.5186(18) . ?
C8 C9 1.380(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.392(2) . ?
C11 C15 1.520(2) . ?
C12 C14 1.529(2) . ?
C12 C13 1.529(2) . ?
C15 C17 1.522(3) . ?
C15 C16 1.523(2) . ?
C18 C19 1.407(2) . ?
C18 C23 1.4088(19) . ?
C19 C20 1.398(2) . ?
C19 C24 1.519(2) . ?
C20 C21 1.379(2) . ?
C21 C22 1.381(2) . ?
C22 C23 1.394(2) . ?
C23 C27 1.522(2) . ?
C24 C26 1.531(2) . ?
C24 C25 1.532(2) . ?
C27 C29 1.525(2) . ?
C27 C28 1.541(3) . ?

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 97.58(5) . . ?
N2 Ga1 P1 112.51(3) . . ?
N1 Ga1 P1 117.80(3) . . ?
N2 Ga1 Br1 105.41(3) . . ?
N1 Ga1 Br1 104.03(3) . . ?
P1 Ga1 Br1 117.114(13) . . ?
P1 P1 Ga1 94.92(2) 3_655 . ?
C1 N1 C6 121.88(12) . . ?
C1 N1 Ga1 118.24(9) . . ?
C6 N1 Ga1 119.76(9) . . ?
C3 N2 C18 122.87(12) . . ?
C3 N2 Ga1 118.81(9) . . ?
C18 N2 Ga1 118.31(9) . . ?
N1 C1 C2 123.88(13) . . ?
N1 C1 C4 119.56(13) . . ?
C2 C1 C4 116.56(13) . . ?
C3 C2 C1 128.53(13) . . ?
N2 C3 C2 123.06(13) . . ?
N2 C3 C5 119.43(13) . . ?
C2 C3 C5 117.51(13) . . ?
C7 C6 C11 120.91(13) . . ?
C7 C6 N1 120.48(12) . . ?
C11 C6 N1 118.48(12) . . ?
C8 C7 C6 118.31(13) . . ?
C8 C7 C12 118.31(13) . . ?
C6 C7 C12 123.38(12) . . ?
C9 C8 C7 121.47(14) . . ?
C8 C9 C10 119.52(14) . . ?
C9 C10 C11 121.60(14) . . ?
C10 C11 C6 118.17(13) . . ?
C10 C11 C15 119.47(13) . . ?
C6 C11 C15 122.36(13) . . ?
C7 C12 C14 111.10(13) . . ?
C7 C12 C13 111.37(13) . . ?
C14 C12 C13 109.53(14) . . ?
C11 C15 C17 110.65(18) . . ?
C11 C15 C16 113.12(14) . . ?
C17 C15 C16 109.76(16) . . ?
C19 C18 C23 121.11(13) . . ?
C19 C18 N2 120.44(12) . . ?
C23 C18 N2 118.26(12) . . ?
C20 C19 C18 118.10(13) . . ?
C20 C19 C24 118.64(14) . . ?
C18 C19 C24 123.26(13) . . ?
C21 C20 C19 121.34(15) . . ?
C20 C21 C22 119.87(15) . . ?
C21 C22 C23 121.38(14) . . ?
C22 C23 C18 118.19(14) . . ?
C22 C23 C27 119.59(13) . . ?
C18 C23 C27 122.21(13) . . ?
C19 C24 C26 111.33(14) . . ?
C19 C24 C25 110.51(13) . . ?
C26 C24 C25 110.49(14) . . ?
C23 C27 C29 112.55(15) . . ?
C23 C27 C28 110.43(15) . . ?
C29 C27 C28 109.93(14) . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.377
_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_mks_037am_sq

_database_code_depnum_ccdc_archive 'CCDC 2184011'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_mks_037am_sq        
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          6 Check 
RESPONSE: Diffuse scattering at low angle caused by the mounting material.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H94 Cl2 Ga2 N6 P2'
_chemical_formula_weight         1231.74

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.863(2)
_cell_length_b                   20.330(5)
_cell_length_c                   25.712(6)
_cell_angle_alpha                83.603(4)
_cell_angle_beta                 75.258(6)
_cell_angle_gamma                72.565(4)
_cell_volume                     7163(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      29.26

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            264320
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             43665
_reflns_number_gt                30501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 SQUEEZE:
 The structure contains highly disordered solvent - possibly n-hexane. 
 The final refinement  was done with a solvent free dataset from a
 PLATON/SQUEEZE run. (For details see: A.~L.~Spek, Acta Cryst. A46 
 (1990),194--201). Since the nature and amount of the solvent is
 not clear it was not included in the sum formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         43665
_refine_ls_number_parameters     1435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_1 Ga 0.76529(2) 0.30388(2) 0.68895(2) 0.01298(5) Uani 1 1 d . . . . .
Ga2_1 Ga 0.94908(2) 0.31180(2) 0.47835(2) 0.01340(5) Uani 1 1 d . . . . .
Cl1_1 Cl 0.86377(4) 0.24692(3) 0.74149(2) 0.02164(11) Uani 1 1 d . . . . .
Cl2_1 Cl 0.95391(4) 0.42104(2) 0.48260(2) 0.01826(10) Uani 1 1 d . . . . .
P1_1 P 0.83203(4) 0.34684(3) 0.60471(2) 0.01362(10) Uani 1 1 d . . . . .
P2_1 P 0.88323(4) 0.25729(3) 0.55406(2) 0.01627(10) Uani 1 1 d . . . . .
N1_1 N 0.68052(11) 0.24476(8) 0.69617(6) 0.0141(3) Uani 1 1 d . . . . .
N2_1 N 0.67579(12) 0.37239(8) 0.74083(6) 0.0160(3) Uani 1 1 d . . . . .
N3_1 N 0.90563(12) 0.31669(9) 0.41077(7) 0.0169(3) Uani 1 1 d . . . . .
N4_1 N 1.08939(12) 0.27027(8) 0.44188(7) 0.0155(3) Uani 1 1 d . . . . .
N5_1 N 0.93854(12) 0.42728(8) 0.63035(7) 0.0173(3) Uani 1 1 d . . . . .
N6_1 N 1.01712(12) 0.32003(8) 0.63772(7) 0.0167(3) Uani 1 1 d . . . . .
C1_1 C 0.62064(14) 0.23992(10) 0.74424(8) 0.0175(4) Uani 1 1 d . . . . .
C2_1 C 0.59586(15) 0.28749(11) 0.78499(8) 0.0206(4) Uani 1 1 d . . . . .
H2_1 H 0.563318 0.273949 0.819457 0.025 Uiso 1 1 calc R U . . .
C3_1 C 0.61286(15) 0.35187(11) 0.78132(8) 0.0196(4) Uani 1 1 d . . . . .
C4_1 C 0.57364(16) 0.18180(12) 0.75624(9) 0.0247(5) Uani 1 1 d . . . . .
H4A_1 H 0.539124 0.182048 0.728394 0.037 Uiso 1 1 calc R U . . .
H4B_1 H 0.527663 0.188013 0.791425 0.037 Uiso 1 1 calc R U . . .
H4C_1 H 0.623642 0.137651 0.756686 0.037 Uiso 1 1 calc R U . . .
C5_1 C 0.55411(18) 0.40038(12) 0.82656(9) 0.0311(5) Uani 1 1 d . . . . .
H5A_1 H 0.526809 0.446203 0.811256 0.047 Uiso 1 1 calc R U . . .
H5B_1 H 0.596247 0.403708 0.849329 0.047 Uiso 1 1 calc R U . . .
H5C_1 H 0.501389 0.382495 0.848259 0.047 Uiso 1 1 calc R U . . .
C6_1 C 0.68968(14) 0.19811(10) 0.65491(8) 0.0169(4) Uani 1 1 d . . . . .
C7_1 C 0.64023(15) 0.22429(11) 0.61351(8) 0.0196(4) Uani 1 1 d . . . . .
C8_1 C 0.64703(18) 0.17825(12) 0.57523(9) 0.0282(5) Uani 1 1 d . . . . .
H8_1 H 0.612776 0.194083 0.547598 0.034 Uiso 1 1 calc R U . . .
C9_1 C 0.70244(19) 0.11013(13) 0.57656(9) 0.0322(6) Uani 1 1 d . . . . .
H9_1 H 0.705062 0.079605 0.550443 0.039 Uiso 1 1 calc R U . . .
C10_1 C 0.75378(17) 0.08678(12) 0.61590(9) 0.0271(5) Uani 1 1 d . . . . .
H10_1 H 0.793502 0.040438 0.615790 0.032 Uiso 1 1 calc R U . . .
C11_1 C 0.74865(15) 0.12971(10) 0.65586(8) 0.0191(4) Uani 1 1 d . . . . .
C12_1 C 0.58241(16) 0.29956(11) 0.61037(9) 0.0226(5) Uani 1 1 d . . . . .
H12_1 H 0.618807 0.327468 0.621687 0.027 Uiso 1 1 calc R U . . .
C13_1 C 0.48202(17) 0.31449(12) 0.64874(10) 0.0318(6) Uani 1 1 d . . . . .
H13A_1 H 0.447789 0.363593 0.645586 0.048 Uiso 1 1 calc R U . . .
H13B_1 H 0.488982 0.302643 0.685795 0.048 Uiso 1 1 calc R U . . .
H13C_1 H 0.444935 0.286816 0.639445 0.048 Uiso 1 1 calc R U . . .
C14_1 C 0.57295(19) 0.32423(13) 0.55276(10) 0.0324(6) Uani 1 1 d . . . . .
H14A_1 H 0.637366 0.312913 0.528232 0.049 Uiso 1 1 calc R U . . .
H14B_1 H 0.543520 0.374268 0.551642 0.049 Uiso 1 1 calc R U . . .
H14C_1 H 0.531926 0.301218 0.541694 0.049 Uiso 1 1 calc R U . . .
C15_1 C 0.80938(16) 0.10118(10) 0.69696(9) 0.0217(4) Uani 1 1 d . . . . .
H15_1 H 0.789171 0.135128 0.725985 0.026 Uiso 1 1 calc R U . . .
C16_1 C 0.7964(2) 0.03169(11) 0.72288(10) 0.0327(6) Uani 1 1 d . . . . .
H16A_1 H 0.818053 -0.002646 0.695103 0.049 Uiso 1 1 calc R U . . .
H16B_1 H 0.727826 0.037198 0.740096 0.049 Uiso 1 1 calc R U . . .
H16C_1 H 0.835069 0.016233 0.749961 0.049 Uiso 1 1 calc R U . . .
C17_1 C 0.91711(17) 0.09257(13) 0.66980(11) 0.0328(6) Uani 1 1 d . . . . .
H17A_1 H 0.937813 0.060001 0.640796 0.049 Uiso 1 1 calc R U . . .
H17B_1 H 0.956245 0.074875 0.696468 0.049 Uiso 1 1 calc R U . . .
H17C_1 H 0.925816 0.137347 0.654864 0.049 Uiso 1 1 calc R U . . .
C18_1 C 0.67964(16) 0.44348(10) 0.73642(8) 0.0201(4) Uani 1 1 d . . . . .
C19_1 C 0.62303(17) 0.49091(11) 0.70473(8) 0.0248(5) Uani 1 1 d . . . . .
C20_1 C 0.6291(2) 0.55865(11) 0.69875(9) 0.0325(6) Uani 1 1 d . . . . .
H20_1 H 0.590536 0.591564 0.678164 0.039 Uiso 1 1 calc R U . . .
C21_1 C 0.6897(2) 0.57861(12) 0.72205(10) 0.0385(7) Uani 1 1 d . . . . .
H21_1 H 0.695084 0.624396 0.716066 0.046 Uiso 1 1 calc R U . . .
C22_1 C 0.7431(2) 0.53227(11) 0.75419(9) 0.0340(6) Uani 1 1 d . . . . .
H22_1 H 0.783857 0.546914 0.770656 0.041 Uiso 1 1 calc R U . . .
C23_1 C 0.73799(18) 0.46422(11) 0.76289(8) 0.0256(5) Uani 1 1 d . . . . .
C24_1 C 0.55400(17) 0.47080(12) 0.67928(9) 0.0278(5) Uani 1 1 d . . . . .
H24_1 H 0.564961 0.419785 0.684752 0.033 Uiso 1 1 calc R U . . .
C25_1 C 0.44818(19) 0.50603(16) 0.70625(10) 0.0451(7) Uani 1 1 d . . . . .
H25A_1 H 0.434494 0.556010 0.699247 0.068 Uiso 1 1 calc R U . . .
H25B_1 H 0.437152 0.495908 0.745152 0.068 Uiso 1 1 calc R U . . .
H25C_1 H 0.405225 0.488689 0.691610 0.068 Uiso 1 1 calc R U . . .
C26_1 C 0.57451(17) 0.48776(13) 0.61873(9) 0.0308(5) Uani 1 1 d . . . . .
H26A_1 H 0.643445 0.467391 0.602647 0.046 Uiso 1 1 calc R U . . .
H26B_1 H 0.557913 0.537935 0.612404 0.046 Uiso 1 1 calc R U . . .
H26C_1 H 0.535334 0.468831 0.602335 0.046 Uiso 1 1 calc R U . . .
C27_1 C 0.79227(18) 0.41665(11) 0.80234(9) 0.0253(5) Uani 1 1 d . . . . .
H27_1 H 0.774557 0.372280 0.806852 0.030 Uiso 1 1 calc R U . . .
C28_1 C 0.7609(2) 0.44930(13) 0.85799(10) 0.0409(7) Uani 1 1 d . . . . .
H28A_1 H 0.781117 0.491542 0.854871 0.061 Uiso 1 1 calc R U . . .
H28B_1 H 0.791592 0.416570 0.883685 0.061 Uiso 1 1 calc R U . . .
H28C_1 H 0.690272 0.460489 0.870668 0.061 Uiso 1 1 calc R U . . .
C29_1 C 0.9016(2) 0.40048(13) 0.78169(11) 0.0359(6) Uani 1 1 d . . . . .
H29A_1 H 0.921317 0.377272 0.747486 0.054 Uiso 1 1 calc R U . . .
H29B_1 H 0.933612 0.370255 0.808084 0.054 Uiso 1 1 calc R U . . .
H29C_1 H 0.920384 0.443468 0.776194 0.054 Uiso 1 1 calc R U . . .
C30_1 C 0.96322(16) 0.32519(11) 0.36268(8) 0.0205(4) Uani 1 1 d . . . . .
C31_1 C 1.06329(16) 0.31285(11) 0.35387(8) 0.0209(4) Uani 1 1 d . . . . .
H31_1 H 1.094966 0.327786 0.319674 0.025 Uiso 1 1 calc R U . . .
C32_1 C 1.12354(15) 0.28081(10) 0.38956(8) 0.0174(4) Uani 1 1 d . . . . .
C33_1 C 0.91915(18) 0.34693(13) 0.31396(9) 0.0298(5) Uani 1 1 d . . . . .
H33A_1 H 0.969929 0.351657 0.282125 0.045 Uiso 1 1 calc R U . . .
H33B_1 H 0.869142 0.391236 0.320326 0.045 Uiso 1 1 calc R U . . .
H33C_1 H 0.890005 0.311899 0.308056 0.045 Uiso 1 1 calc R U . . .
C34_1 C 1.23090(16) 0.25731(11) 0.36437(9) 0.0238(5) Uani 1 1 d . . . . .
H34A_1 H 1.240954 0.246118 0.326844 0.036 Uiso 1 1 calc R U . . .
H34B_1 H 1.261435 0.216280 0.384294 0.036 Uiso 1 1 calc R U . . .
H34C_1 H 1.259996 0.294288 0.365631 0.036 Uiso 1 1 calc R U . . .
C35_1 C 0.80841(16) 0.31526(11) 0.41145(8) 0.0200(4) Uani 1 1 d . . . . .
C36_1 C 0.73136(16) 0.37613(11) 0.41812(8) 0.0207(4) Uani 1 1 d . . . . .
C37_1 C 0.64044(17) 0.37255(12) 0.41567(9) 0.0275(5) Uani 1 1 d . . . . .
H37_1 H 0.587472 0.413252 0.420161 0.033 Uiso 1 1 calc R U . . .
C38_1 C 0.62533(19) 0.31126(14) 0.40688(11) 0.0345(6) Uani 1 1 d . . . . .
H38_1 H 0.563011 0.310327 0.404435 0.041 Uiso 1 1 calc R U . . .
C39_1 C 0.70077(19) 0.25168(13) 0.40170(10) 0.0330(6) Uani 1 1 d . . . . .
H39_1 H 0.689589 0.209564 0.396373 0.040 Uiso 1 1 calc R U . . .
C40_1 C 0.79376(17) 0.25179(11) 0.40410(9) 0.0244(5) Uani 1 1 d . . . . .
C41_1 C 0.74479(16) 0.44430(11) 0.42959(8) 0.0208(4) Uani 1 1 d . . . . .
H41_1 H 0.815919 0.438245 0.423637 0.025 Uiso 1 1 calc R U . . .
C42_1 C 0.69770(17) 0.46152(12) 0.48841(9) 0.0278(5) Uani 1 1 d . . . . .
H42A_1 H 0.709885 0.503815 0.496090 0.042 Uiso 1 1 calc R U . . .
H42B_1 H 0.725348 0.423432 0.511760 0.042 Uiso 1 1 calc R U . . .
H42C_1 H 0.627638 0.468383 0.495116 0.042 Uiso 1 1 calc R U . . .
C43_1 C 0.70409(18) 0.50471(12) 0.39267(10) 0.0318(6) Uani 1 1 d . . . . .
H43A_1 H 0.730769 0.491977 0.355021 0.048 Uiso 1 1 calc R U . . .
H43B_1 H 0.722314 0.545332 0.398532 0.048 Uiso 1 1 calc R U . . .
H43C_1 H 0.633255 0.515348 0.400926 0.048 Uiso 1 1 calc R U . . .
C44_1 C 0.87512(18) 0.18493(12) 0.39848(10) 0.0288(5) Uani 1 1 d . . . . .
H44_1 H 0.933751 0.195460 0.403655 0.035 Uiso 1 1 calc R U . . .
C45_1 C 0.8511(2) 0.13183(14) 0.44198(13) 0.0464(7) Uani 1 1 d . . . . .
H45A_1 H 0.793887 0.120148 0.437983 0.070 Uiso 1 1 calc R U . . .
H45B_1 H 0.837590 0.150867 0.477445 0.070 Uiso 1 1 calc R U . . .
H45C_1 H 0.906225 0.090193 0.438613 0.070 Uiso 1 1 calc R U . . .
C46_1 C 0.9017(3) 0.15540(16) 0.34217(13) 0.0617(10) Uani 1 1 d . . . . .
H46A_1 H 0.919116 0.189942 0.314822 0.093 Uiso 1 1 calc R U . . .
H46B_1 H 0.846077 0.143592 0.336048 0.093 Uiso 1 1 calc R U . . .
H46C_1 H 0.956947 0.113888 0.339809 0.093 Uiso 1 1 calc R U . . .
C47_1 C 1.15618(14) 0.23375(10) 0.47451(8) 0.0169(4) Uani 1 1 d . . . . .
C48_1 C 1.21861(15) 0.26563(10) 0.48784(8) 0.0195(4) Uani 1 1 d . . . . .
C49_1 C 1.28377(16) 0.22673(11) 0.51838(9) 0.0250(5) Uani 1 1 d . . . . .
H49_1 H 1.327019 0.247087 0.527730 0.030 Uiso 1 1 calc R U . . .
C50_1 C 1.28617(17) 0.15909(12) 0.53517(10) 0.0285(5) Uani 1 1 d . . . . .
H50_1 H 1.332004 0.133177 0.554977 0.034 Uiso 1 1 calc R U . . .
C51_1 C 1.22228(16) 0.12951(11) 0.52317(9) 0.0259(5) Uani 1 1 d . . . . .
H51_1 H 1.223478 0.083597 0.535797 0.031 Uiso 1 1 calc R U . . .
C52_1 C 1.15576(15) 0.16526(10) 0.49294(8) 0.0190(4) Uani 1 1 d . . . . .
C53_1 C 1.21739(15) 0.34037(10) 0.47190(9) 0.0195(4) Uani 1 1 d . . . . .
H53_1 H 1.175265 0.357643 0.445683 0.023 Uiso 1 1 calc R U . . .
C54_1 C 1.17304(17) 0.38508(11) 0.52150(9) 0.0246(5) Uani 1 1 d . . . . .
H54A_1 H 1.166946 0.433615 0.510356 0.037 Uiso 1 1 calc R U . . .
H54B_1 H 1.215083 0.370653 0.546951 0.037 Uiso 1 1 calc R U . . .
H54C_1 H 1.108780 0.379519 0.538832 0.037 Uiso 1 1 calc R U . . .
C55_1 C 1.31867(17) 0.34839(13) 0.44491(10) 0.0302(5) Uani 1 1 d . . . . .
H55A_1 H 1.349690 0.316083 0.415696 0.045 Uiso 1 1 calc R U . . .
H55B_1 H 1.358286 0.338489 0.471561 0.045 Uiso 1 1 calc R U . . .
H55C_1 H 1.312585 0.395728 0.430263 0.045 Uiso 1 1 calc R U . . .
C56_1 C 1.08757(16) 0.13101(10) 0.47838(9) 0.0221(4) Uani 1 1 d . . . . .
H56_1 H 1.025429 0.167533 0.477595 0.027 Uiso 1 1 calc R U . . .
C57_1 C 1.06331(19) 0.07446(12) 0.51928(11) 0.0353(6) Uani 1 1 d . . . . .
H57A_1 H 1.011760 0.059641 0.510925 0.053 Uiso 1 1 calc R U . . .
H57B_1 H 1.041385 0.092496 0.555557 0.053 Uiso 1 1 calc R U . . .
H57C_1 H 1.121238 0.035046 0.517549 0.053 Uiso 1 1 calc R U . . .
C58_1 C 1.12919(18) 0.10191(12) 0.42192(10) 0.0317(6) Uani 1 1 d . . . . .
H58A_1 H 1.139819 0.139197 0.395604 0.047 Uiso 1 1 calc R U . . .
H58B_1 H 1.083369 0.081504 0.412927 0.047 Uiso 1 1 calc R U . . .
H58C_1 H 1.190965 0.066461 0.421182 0.047 Uiso 1 1 calc R U . . .
C59_1 C 0.93469(14) 0.36259(10) 0.62559(8) 0.0146(4) Uani 1 1 d . . . . .
C60_1 C 1.02090(16) 0.42579(11) 0.64710(8) 0.0201(4) Uani 1 1 d . . . . .
C61_1 C 1.07004(15) 0.35814(11) 0.65173(8) 0.0196(4) Uani 1 1 d . . . . .
C62_1 C 0.87050(16) 0.49121(10) 0.61522(9) 0.0225(5) Uani 1 1 d . . . . .
H62A_1 H 0.905748 0.516391 0.586528 0.034 Uiso 1 1 calc R U . . .
H62B_1 H 0.840000 0.520030 0.646616 0.034 Uiso 1 1 calc R U . . .
H62C_1 H 0.820433 0.479821 0.602430 0.034 Uiso 1 1 calc R U . . .
C63_1 C 1.05014(15) 0.24458(10) 0.63455(9) 0.0205(4) Uani 1 1 d . . . . .
H63A_1 H 1.005464 0.229127 0.619894 0.031 Uiso 1 1 calc R U . . .
H63B_1 H 1.051636 0.223520 0.670628 0.031 Uiso 1 1 calc R U . . .
H63C_1 H 1.115341 0.230750 0.611029 0.031 Uiso 1 1 calc R U . . .
C64_1 C 1.04141(19) 0.48998(12) 0.65747(10) 0.0297(5) Uani 1 1 d . . . . .
H64A_1 H 1.051128 0.517589 0.623843 0.045 Uiso 1 1 calc R U . . .
H64B_1 H 1.100083 0.477757 0.671425 0.045 Uiso 1 1 calc R U . . .
H64C_1 H 0.986489 0.516784 0.683970 0.045 Uiso 1 1 calc R U . . .
C65_1 C 1.16355(17) 0.32508(13) 0.66820(10) 0.0308(5) Uani 1 1 d . . . . .
H65A_1 H 1.211189 0.299062 0.638325 0.046 Uiso 1 1 calc R U . . .
H65B_1 H 1.152713 0.293688 0.699455 0.046 Uiso 1 1 calc R U . . .
H65C_1 H 1.187976 0.360822 0.677603 0.046 Uiso 1 1 calc R U . . .
Ga1_2 Ga 0.40664(2) 0.99504(2) 0.80066(2) 0.01192(5) Uani 1 1 d . . . . .
Ga2_2 Ga 0.23905(2) 0.82313(2) 0.94447(2) 0.01381(5) Uani 1 1 d . . . . .
Cl1_2 Cl 0.49842(4) 1.04119(3) 0.83207(2) 0.02480(11) Uani 1 1 d . . . . .
Cl2_2 Cl 0.09685(3) 0.90661(2) 0.96383(2) 0.01843(10) Uani 1 1 d . . . . .
P1_2 P 0.28973(4) 0.95134(3) 0.86156(2) 0.01309(10) Uani 1 1 d . . . . .
P2_2 P 0.36831(4) 0.84831(3) 0.88620(2) 0.01702(11) Uani 1 1 d . . . . .
N1_2 N 0.35695(11) 1.07141(8) 0.75176(6) 0.0130(3) Uani 1 1 d . . . . .
N2_2 N 0.50627(12) 0.93796(8) 0.74544(6) 0.0140(3) Uani 1 1 d . . . . .
N3_2 N 0.25551(12) 0.79230(9) 1.01942(6) 0.0166(3) Uani 1 1 d . . . . .
N4_2 N 0.19339(12) 0.74212(8) 0.93728(7) 0.0174(3) Uani 1 1 d . . . . .
N5_2 N 0.18748(12) 1.06635(8) 0.92595(6) 0.0153(3) Uani 1 1 d . . . . .
N6_2 N 0.32507(12) 1.02002(8) 0.94681(6) 0.0154(3) Uani 1 1 d . . . . .
C1_2 C 0.41633(14) 1.08301(10) 0.70506(8) 0.0149(4) Uani 1 1 d . . . . .
C2_2 C 0.50597(14) 1.03737(10) 0.68396(8) 0.0178(4) Uani 1 1 d . . . . .
H2_2 H 0.546685 1.055223 0.654713 0.021 Uiso 1 1 calc R U . . .
C3_2 C 0.54461(14) 0.96816(10) 0.70010(8) 0.0169(4) Uani 1 1 d . . . . .
C4_2 C 0.38497(15) 1.14779(10) 0.67163(8) 0.0202(4) Uani 1 1 d . . . . .
H4A_2 H 0.436748 1.149074 0.639461 0.030 Uiso 1 1 calc R U . . .
H4B_2 H 0.371637 1.188223 0.692865 0.030 Uiso 1 1 calc R U . . .
H4C_2 H 0.326141 1.148163 0.660844 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.63413(16) 0.92776(11) 0.66191(8) 0.0236(5) Uani 1 1 d . . . . .
H5A_2 H 0.634851 0.947203 0.625221 0.035 Uiso 1 1 calc R U . . .
H5B_2 H 0.633826 0.879457 0.663322 0.035 Uiso 1 1 calc R U . . .
H5C_2 H 0.691939 0.930352 0.672335 0.035 Uiso 1 1 calc R U . . .
C6_2 C 0.25921(14) 1.11660(10) 0.76557(7) 0.0142(4) Uani 1 1 d . . . . .
C7_2 C 0.18548(14) 1.09775(10) 0.75079(8) 0.0162(4) Uani 1 1 d . . . . .
C8_2 C 0.09093(14) 1.14110(10) 0.76400(8) 0.0183(4) Uani 1 1 d . . . . .
H8_2 H 0.040426 1.129327 0.754169 0.022 Uiso 1 1 calc R U . . .
C9_2 C 0.06953(15) 1.20111(11) 0.79128(8) 0.0199(4) Uani 1 1 d . . . . .
H9_2 H 0.004695 1.229837 0.800296 0.024 Uiso 1 1 calc R U . . .
C10_2 C 0.14287(14) 1.21907(10) 0.80533(8) 0.0178(4) Uani 1 1 d . . . . .
H10_2 H 0.127460 1.260127 0.824156 0.021 Uiso 1 1 calc R U . . .
C11_2 C 0.23913(14) 1.17803(10) 0.79239(8) 0.0149(4) Uani 1 1 d . . . . .
C12_2 C 0.20694(15) 1.03288(11) 0.71948(9) 0.0214(4) Uani 1 1 d . . . . .
H12_2 H 0.275176 1.005149 0.719117 0.026 Uiso 1 1 calc R U . . .
C13_2 C 0.14079(19) 0.98808(12) 0.74651(9) 0.0294(5) Uani 1 1 d . . . . .
H13A_2 H 0.073551 1.013121 0.745822 0.044 Uiso 1 1 calc R U . . .
H13B_2 H 0.146060 0.977054 0.783901 0.044 Uiso 1 1 calc R U . . .
H13C_2 H 0.160274 0.945280 0.727168 0.044 Uiso 1 1 calc R U . . .
C14_2 C 0.20005(19) 1.05128(13) 0.66096(9) 0.0327(6) Uani 1 1 d . . . . .
H14A_2 H 0.247736 1.076014 0.643293 0.049 Uiso 1 1 calc R U . . .
H14B_2 H 0.134728 1.080678 0.660106 0.049 Uiso 1 1 calc R U . . .
H14C_2 H 0.213262 1.008923 0.642030 0.049 Uiso 1 1 calc R U . . .
C15_2 C 0.31750(14) 1.20244(10) 0.80590(8) 0.0165(4) Uani 1 1 d . . . . .
H15_2 H 0.381840 1.171231 0.788443 0.020 Uiso 1 1 calc R U . . .
C16_2 C 0.31018(16) 1.19833(11) 0.86649(8) 0.0226(4) Uani 1 1 d . . . . .
H16A_2 H 0.318914 1.150287 0.879820 0.034 Uiso 1 1 calc R U . . .
H16B_2 H 0.246261 1.226634 0.884792 0.034 Uiso 1 1 calc R U . . .
H16C_2 H 0.360687 1.215436 0.873702 0.034 Uiso 1 1 calc R U . . .
C17_2 C 0.31444(16) 1.27644(11) 0.78382(10) 0.0252(5) Uani 1 1 d . . . . .
H17A_2 H 0.370980 1.288061 0.788886 0.038 Uiso 1 1 calc R U . . .
H17B_2 H 0.254997 1.308754 0.803140 0.038 Uiso 1 1 calc R U . . .
H17C_2 H 0.315399 1.279619 0.745381 0.038 Uiso 1 1 calc R U . . .
C18_2 C 0.54518(14) 0.86467(10) 0.75705(8) 0.0165(4) Uani 1 1 d . . . . .
C19_2 C 0.49388(16) 0.81953(11) 0.74971(8) 0.0208(4) Uani 1 1 d . . . . .
C20_2 C 0.52669(17) 0.75005(11) 0.76467(9) 0.0257(5) Uani 1 1 d . . . . .
H20_2 H 0.494576 0.718439 0.758983 0.031 Uiso 1 1 calc R U . . .
C21_2 C 0.60609(17) 0.72669(11) 0.78785(9) 0.0262(5) Uani 1 1 d . . . . .
H21_2 H 0.626121 0.679630 0.799362 0.031 Uiso 1 1 calc R U . . .
C22_2 C 0.65547(16) 0.77099(11) 0.79417(9) 0.0234(5) Uani 1 1 d . . . . .
H22_2 H 0.710129 0.753868 0.809613 0.028 Uiso 1 1 calc R U . . .
C23_2 C 0.62785(15) 0.84062(10) 0.77859(8) 0.0188(4) Uani 1 1 d . . . . .
C24_2 C 0.40325(18) 0.84605(12) 0.72698(10) 0.0280(5) Uani 1 1 d . . . . .
H24_2 H 0.366841 0.892009 0.742757 0.034 Uiso 1 1 calc R U . . .
C25_2 C 0.33460(19) 0.80115(13) 0.74289(10) 0.0345(6) Uani 1 1 d . . . . .
H25A_2 H 0.273586 0.825065 0.732490 0.052 Uiso 1 1 calc R U . . .
H25B_2 H 0.321620 0.791991 0.781926 0.052 Uiso 1 1 calc R U . . .
H25C_2 H 0.364257 0.757417 0.724539 0.052 Uiso 1 1 calc R U . . .
C26_2 C 0.4277(2) 0.85833(17) 0.66667(11) 0.0491(8) Uani 1 1 d . . . . .
H26A_2 H 0.467142 0.814987 0.649501 0.074 Uiso 1 1 calc R U . . .
H26B_2 H 0.464074 0.892667 0.657411 0.074 Uiso 1 1 calc R U . . .
H26C_2 H 0.367665 0.875293 0.653949 0.074 Uiso 1 1 calc R U . . .
C27_2 C 0.68786(15) 0.88589(11) 0.78644(8) 0.0209(4) Uani 1 1 d . . . . .
H27_2 H 0.661097 0.933316 0.771549 0.025 Uiso 1 1 calc R U . . .
C28_2 C 0.68270(18) 0.89084(12) 0.84643(9) 0.0294(5) Uani 1 1 d . . . . .
H28A_2 H 0.710822 0.844985 0.861398 0.044 Uiso 1 1 calc R U . . .
H28B_2 H 0.614842 0.908474 0.865742 0.044 Uiso 1 1 calc R U . . .
H28C_2 H 0.719149 0.922228 0.850373 0.044 Uiso 1 1 calc R U . . .
C29_2 C 0.79490(16) 0.85834(12) 0.75632(9) 0.0262(5) Uani 1 1 d . . . . .
H29A_2 H 0.798930 0.857788 0.717725 0.039 Uiso 1 1 calc R U . . .
H29B_2 H 0.821923 0.811401 0.769856 0.039 Uiso 1 1 calc R U . . .
H29C_2 H 0.831848 0.888325 0.762254 0.039 Uiso 1 1 calc R U . . .
C30_2 C 0.20286(15) 0.75450(10) 1.05121(8) 0.0191(4) Uani 1 1 d . . . . .
C31_2 C 0.14356(15) 0.72374(11) 1.03328(8) 0.0208(4) Uani 1 1 d . . . . .
H31_2 H 0.097445 0.707928 1.060574 0.025 Uiso 1 1 calc R U . . .
C32_2 C 0.14407(15) 0.71357(10) 0.98034(9) 0.0201(4) Uani 1 1 d . . . . .
C33_2 C 0.20740(17) 0.74029(12) 1.10993(9) 0.0259(5) Uani 1 1 d . . . . .
H33A_2 H 0.170713 0.707391 1.126283 0.039 Uiso 1 1 calc R U . . .
H33B_2 H 0.179263 0.783466 1.129122 0.039 Uiso 1 1 calc R U . . .
H33C_2 H 0.275140 0.720837 1.112255 0.039 Uiso 1 1 calc R U . . .
C34_2 C 0.08855(18) 0.66522(12) 0.97233(10) 0.0284(5) Uani 1 1 d . . . . .
H34A_2 H 0.040846 0.689456 0.951410 0.043 Uiso 1 1 calc R U . . .
H34B_2 H 0.055080 0.649995 1.007461 0.043 Uiso 1 1 calc R U . . .
H34C_2 H 0.133892 0.625011 0.952949 0.043 Uiso 1 1 calc R U . . .
C35_2 C 0.31872(15) 0.81767(10) 1.04140(8) 0.0176(4) Uani 1 1 d . . . . .
C36_2 C 0.27967(15) 0.87291(11) 1.07661(8) 0.0193(4) Uani 1 1 d . . . . .
C37_2 C 0.34398(17) 0.89415(12) 1.09774(9) 0.0253(5) Uani 1 1 d . . . . .
H37_2 H 0.319427 0.931446 1.121412 0.030 Uiso 1 1 calc R U . . .
C38_2 C 0.44272(18) 0.86184(13) 1.08479(10) 0.0297(5) Uani 1 1 d . . . . .
H38_2 H 0.485020 0.876356 1.100178 0.036 Uiso 1 1 calc R U . . .
C39_2 C 0.47979(17) 0.80841(13) 1.04945(9) 0.0274(5) Uani 1 1 d . . . . .
H39_2 H 0.547697 0.786897 1.040692 0.033 Uiso 1 1 calc R U . . .
C40_2 C 0.41960(16) 0.78534(11) 1.02632(8) 0.0222(4) Uani 1 1 d . . . . .
C41_2 C 0.17209(15) 0.91108(11) 1.09118(8) 0.0189(4) Uani 1 1 d . . . . .
H41_2 H 0.136253 0.884341 1.078012 0.023 Uiso 1 1 calc R U . . .
C42_2 C 0.13169(19) 0.91843(13) 1.15211(9) 0.0318(5) Uani 1 1 d . . . . .
H42A_2 H 0.160480 0.949013 1.165130 0.048 Uiso 1 1 calc R U . . .
H42B_2 H 0.147719 0.872958 1.170382 0.048 Uiso 1 1 calc R U . . .
H42C_2 H 0.061094 0.938020 1.159701 0.048 Uiso 1 1 calc R U . . .
C43_2 C 0.15369(17) 0.98266(11) 1.06304(9) 0.0240(5) Uani 1 1 d . . . . .
H43A_2 H 0.181091 0.978082 1.024255 0.036 Uiso 1 1 calc R U . . .
H43B_2 H 0.184475 1.010840 1.077267 0.036 Uiso 1 1 calc R U . . .
H43C_2 H 0.083707 1.004874 1.069599 0.036 Uiso 1 1 calc R U . . .
C44_2 C 0.46269(16) 0.72561(11) 0.98837(9) 0.0243(5) Uani 1 1 d . . . . .
H44_2 H 0.417224 0.730481 0.964511 0.029 Uiso 1 1 calc R U . . .
C45_2 C 0.4680(2) 0.65643(13) 1.02014(11) 0.0409(7) Uani 1 1 d . . . . .
H45A_2 H 0.493001 0.618690 0.995048 0.061 Uiso 1 1 calc R U . . .
H45B_2 H 0.403089 0.656271 1.041206 0.061 Uiso 1 1 calc R U . . .
H45C_2 H 0.511417 0.650201 1.044436 0.061 Uiso 1 1 calc R U . . .
C46_2 C 0.56122(18) 0.72622(15) 0.95196(10) 0.0374(6) Uani 1 1 d . . . . .
H46A_2 H 0.582081 0.689690 0.926000 0.056 Uiso 1 1 calc R U . . .
H46B_2 H 0.608891 0.718311 0.973881 0.056 Uiso 1 1 calc R U . . .
H46C_2 H 0.555910 0.771071 0.932627 0.056 Uiso 1 1 calc R U . . .
C47_2 C 0.20816(16) 0.71424(11) 0.88536(8) 0.0210(4) Uani 1 1 d . . . . .
C48_2 C 0.14140(16) 0.74297(11) 0.85268(9) 0.0224(4) Uani 1 1 d . . . . .
C49_2 C 0.15972(19) 0.71428(13) 0.80266(10) 0.0319(5) Uani 1 1 d . . . . .
H49_2 H 0.116071 0.733061 0.779945 0.038 Uiso 1 1 calc R U . . .
C50_2 C 0.2401(2) 0.65913(14) 0.78565(11) 0.0393(6) Uani 1 1 d . . . . .
H50_2 H 0.251396 0.640383 0.751567 0.047 Uiso 1 1 calc R U . . .
C51_2 C 0.3036(2) 0.63158(13) 0.81842(11) 0.0365(6) Uani 1 1 d . . . . .
H51_2 H 0.358440 0.593569 0.806553 0.044 Uiso 1 1 calc R U . . .
C52_2 C 0.28970(18) 0.65792(11) 0.86839(10) 0.0272(5) Uani 1 1 d . . . . .
C53_2 C 0.05383(16) 0.80413(11) 0.86947(9) 0.0225(4) Uani 1 1 d . . . . .
H53_2 H 0.047370 0.812210 0.908077 0.027 Uiso 1 1 calc R U . . .
C54_2 C -0.04048(18) 0.79170(15) 0.86477(11) 0.0382(6) Uani 1 1 d . . . . .
H54A_2 H -0.037258 0.785898 0.826947 0.057 Uiso 1 1 calc R U . . .
H54B_2 H -0.095361 0.831314 0.878396 0.057 Uiso 1 1 calc R U . . .
H54C_2 H -0.049125 0.749954 0.885957 0.057 Uiso 1 1 calc R U . . .
C55_2 C 0.06929(19) 0.86894(12) 0.83629(9) 0.0306(5) Uani 1 1 d . . . . .
H55A_2 H 0.076024 0.862272 0.798171 0.046 Uiso 1 1 calc R U . . .
H55B_2 H 0.128249 0.877383 0.840974 0.046 Uiso 1 1 calc R U . . .
H55C_2 H 0.013473 0.908627 0.848494 0.046 Uiso 1 1 calc R U . . .
C56_2 C 0.36158(17) 0.62463(12) 0.90332(10) 0.0287(5) Uani 1 1 d . . . . .
H56_2 H 0.341933 0.651881 0.936462 0.034 Uiso 1 1 calc R U . . .
C57_2 C 0.3592(2) 0.55005(13) 0.92084(13) 0.0470(7) Uani 1 1 d . . . . .
H57A_2 H 0.376230 0.522660 0.888898 0.070 Uiso 1 1 calc R U . . .
H57B_2 H 0.293941 0.550242 0.941595 0.070 Uiso 1 1 calc R U . . .
H57C_2 H 0.405932 0.529822 0.943176 0.070 Uiso 1 1 calc R U . . .
C58_2 C 0.46432(19) 0.62609(14) 0.87426(11) 0.0387(6) Uani 1 1 d . . . . .
H58A_2 H 0.484020 0.601530 0.840679 0.058 Uiso 1 1 calc R U . . .
H58B_2 H 0.509026 0.603635 0.897336 0.058 Uiso 1 1 calc R U . . .
H58C_2 H 0.465856 0.674054 0.866118 0.058 Uiso 1 1 calc R U . . .
C59_2 C 0.27045(14) 1.01389(10) 0.91389(7) 0.0137(4) Uani 1 1 d . . . . .
C60_2 C 0.19134(15) 1.10650(10) 0.96528(8) 0.0181(4) Uani 1 1 d . . . . .
C61_2 C 0.27834(15) 1.07734(11) 0.97849(8) 0.0187(4) Uani 1 1 d . . . . .
C62_2 C 0.10198(14) 1.07753(11) 0.90373(8) 0.0193(4) Uani 1 1 d . . . . .
H62A_2 H 0.096496 1.118233 0.879130 0.029 Uiso 1 1 calc R U . . .
H62B_2 H 0.043602 1.084835 0.933130 0.029 Uiso 1 1 calc R U . . .
H62C_2 H 0.108835 1.036994 0.884103 0.029 Uiso 1 1 calc R U . . .
C63_2 C 0.41860(15) 0.97223(11) 0.95199(8) 0.0208(4) Uani 1 1 d . . . . .
H63A_2 H 0.435436 0.933524 0.928416 0.031 Uiso 1 1 calc R U . . .
H63B_2 H 0.414036 0.954788 0.989395 0.031 Uiso 1 1 calc R U . . .
H63C_2 H 0.468831 0.996442 0.941631 0.031 Uiso 1 1 calc R U . . .
C64_2 C 0.11181(17) 1.16894(11) 0.98522(10) 0.0277(5) Uani 1 1 d . . . . .
H64A_2 H 0.099662 1.201311 0.954879 0.042 Uiso 1 1 calc R U . . .
H64B_2 H 0.130565 1.191049 1.011147 0.042 Uiso 1 1 calc R U . . .
H64C_2 H 0.052776 1.155636 1.002784 0.042 Uiso 1 1 calc R U . . .
C65_2 C 0.32231(17) 1.09649(13) 1.01822(9) 0.0285(5) Uani 1 1 d . . . . .
H65A_2 H 0.382710 1.107283 0.999481 0.043 Uiso 1 1 calc R U . . .
H65B_2 H 0.336228 1.057856 1.044150 0.043 Uiso 1 1 calc R U . . .
H65C_2 H 0.277030 1.136986 1.037261 0.043 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_1 N1_1 1.9506(16) . ?
Ga1_1 N2_1 1.9722(17) . ?
Ga1_1 Cl1_1 2.2249(6) . ?
Ga1_1 P1_1 2.3328(7) . ?
Ga2_1 N3_1 1.9851(17) . ?
Ga2_1 N4_1 2.0167(17) . ?
Ga2_1 Cl2_1 2.2590(7) . ?
Ga2_1 P2_1 2.2747(6) . ?
P1_1 C59_1 1.862(2) . ?
P1_1 P2_1 2.1871(8) . ?
N1_1 C1_1 1.340(3) . ?
N1_1 C6_1 1.455(3) . ?
N2_1 C3_1 1.332(3) . ?
N2_1 C18_1 1.454(3) . ?
N3_1 C30_1 1.339(3) . ?
N3_1 C35_1 1.450(3) . ?
N4_1 C32_1 1.329(3) . ?
N4_1 C47_1 1.444(2) . ?
N5_1 C59_1 1.354(2) . ?
N5_1 C60_1 1.389(3) . ?
N5_1 C62_1 1.471(3) . ?
N6_1 C59_1 1.359(2) . ?
N6_1 C61_1 1.386(3) . ?
N6_1 C63_1 1.469(3) . ?
C1_1 C2_1 1.409(3) . ?
C1_1 C4_1 1.511(3) . ?
C2_1 C3_1 1.394(3) . ?
C3_1 C5_1 1.520(3) . ?
C6_1 C11_1 1.405(3) . ?
C6_1 C7_1 1.412(3) . ?
C7_1 C8_1 1.398(3) . ?
C7_1 C12_1 1.519(3) . ?
C8_1 C9_1 1.385(3) . ?
C9_1 C10_1 1.378(3) . ?
C10_1 C11_1 1.394(3) . ?
C11_1 C15_1 1.518(3) . ?
C12_1 C13_1 1.529(3) . ?
C12_1 C14_1 1.537(3) . ?
C15_1 C16_1 1.538(3) . ?
C15_1 C17_1 1.540(3) . ?
C18_1 C23_1 1.406(3) . ?
C18_1 C19_1 1.410(3) . ?
C19_1 C20_1 1.396(3) . ?
C19_1 C24_1 1.517(3) . ?
C20_1 C21_1 1.372(4) . ?
C21_1 C22_1 1.382(3) . ?
C22_1 C23_1 1.398(3) . ?
C23_1 C27_1 1.532(3) . ?
C24_1 C26_1 1.529(3) . ?
C24_1 C25_1 1.532(3) . ?
C27_1 C29_1 1.520(4) . ?
C27_1 C28_1 1.546(3) . ?
C30_1 C31_1 1.394(3) . ?
C30_1 C33_1 1.521(3) . ?
C31_1 C32_1 1.416(3) . ?
C32_1 C34_1 1.510(3) . ?
C35_1 C36_1 1.404(3) . ?
C35_1 C40_1 1.411(3) . ?
C36_1 C37_1 1.392(3) . ?
C36_1 C41_1 1.528(3) . ?
C37_1 C38_1 1.382(3) . ?
C38_1 C39_1 1.374(4) . ?
C39_1 C40_1 1.400(3) . ?
C40_1 C44_1 1.517(3) . ?
C41_1 C42_1 1.527(3) . ?
C41_1 C43_1 1.537(3) . ?
C44_1 C45_1 1.517(3) . ?
C44_1 C46_1 1.541(4) . ?
C47_1 C48_1 1.404(3) . ?
C47_1 C52_1 1.421(3) . ?
C48_1 C49_1 1.403(3) . ?
C48_1 C53_1 1.525(3) . ?
C49_1 C50_1 1.387(3) . ?
C50_1 C51_1 1.375(3) . ?
C51_1 C52_1 1.394(3) . ?
C52_1 C56_1 1.525(3) . ?
C53_1 C54_1 1.536(3) . ?
C53_1 C55_1 1.538(3) . ?
C56_1 C57_1 1.531(3) . ?
C56_1 C58_1 1.535(3) . ?
C60_1 C61_1 1.358(3) . ?
C60_1 C64_1 1.491(3) . ?
C61_1 C65_1 1.496(3) . ?
Ga1_2 N2_2 1.9551(16) . ?
Ga1_2 N1_2 1.9714(15) . ?
Ga1_2 Cl1_2 2.2113(6) . ?
Ga1_2 P1_2 2.3433(6) . ?
Ga2_2 N4_2 2.0023(17) . ?
Ga2_2 N3_2 2.0113(16) . ?
Ga2_2 Cl2_2 2.2579(6) . ?
Ga2_2 P2_2 2.2695(7) . ?
P1_2 C59_2 1.864(2) . ?
P1_2 P2_2 2.1835(8) . ?
N1_2 C1_2 1.341(2) . ?
N1_2 C6_2 1.446(2) . ?
N2_2 C3_2 1.331(2) . ?
N2_2 C18_2 1.455(2) . ?
N3_2 C30_2 1.329(3) . ?
N3_2 C35_2 1.447(3) . ?
N4_2 C32_2 1.341(3) . ?
N4_2 C47_2 1.448(3) . ?
N5_2 C59_2 1.358(2) . ?
N5_2 C60_2 1.391(3) . ?
N5_2 C62_2 1.470(3) . ?
N6_2 C59_2 1.351(2) . ?
N6_2 C61_2 1.394(3) . ?
N6_2 C63_2 1.466(3) . ?
C1_2 C2_2 1.391(3) . ?
C1_2 C4_2 1.508(3) . ?
C2_2 C3_2 1.410(3) . ?
C3_2 C5_2 1.506(3) . ?
C6_2 C7_2 1.410(3) . ?
C6_2 C11_2 1.410(3) . ?
C7_2 C8_2 1.396(3) . ?
C7_2 C12_2 1.531(3) . ?
C8_2 C9_2 1.388(3) . ?
C9_2 C10_2 1.386(3) . ?
C10_2 C11_2 1.399(3) . ?
C11_2 C15_2 1.521(3) . ?
C12_2 C13_2 1.525(3) . ?
C12_2 C14_2 1.531(3) . ?
C15_2 C16_2 1.528(3) . ?
C15_2 C17_2 1.539(3) . ?
C18_2 C23_2 1.408(3) . ?
C18_2 C19_2 1.411(3) . ?
C19_2 C20_2 1.394(3) . ?
C19_2 C24_2 1.530(3) . ?
C20_2 C21_2 1.390(3) . ?
C21_2 C22_2 1.366(3) . ?
C22_2 C23_2 1.394(3) . ?
C23_2 C27_2 1.519(3) . ?
C24_2 C26_2 1.510(4) . ?
C24_2 C25_2 1.518(3) . ?
C27_2 C28_2 1.538(3) . ?
C27_2 C29_2 1.543(3) . ?
C30_2 C31_2 1.408(3) . ?
C30_2 C33_2 1.520(3) . ?
C31_2 C32_2 1.397(3) . ?
C32_2 C34_2 1.519(3) . ?
C35_2 C36_2 1.409(3) . ?
C35_2 C40_2 1.415(3) . ?
C36_2 C37_2 1.400(3) . ?
C36_2 C41_2 1.522(3) . ?
C37_2 C38_2 1.385(3) . ?
C38_2 C39_2 1.384(3) . ?
C39_2 C40_2 1.399(3) . ?
C40_2 C44_2 1.522(3) . ?
C41_2 C43_2 1.531(3) . ?
C41_2 C42_2 1.535(3) . ?
C44_2 C46_2 1.527(3) . ?
C44_2 C45_2 1.537(3) . ?
C47_2 C52_2 1.407(3) . ?
C47_2 C48_2 1.414(3) . ?
C48_2 C49_2 1.401(3) . ?
C48_2 C53_2 1.513(3) . ?
C49_2 C50_2 1.384(4) . ?
C50_2 C51_2 1.378(4) . ?
C51_2 C52_2 1.390(3) . ?
C52_2 C56_2 1.525(3) . ?
C53_2 C54_2 1.532(3) . ?
C53_2 C55_2 1.532(3) . ?
C56_2 C58_2 1.527(4) . ?
C56_2 C57_2 1.541(3) . ?
C60_2 C61_2 1.363(3) . ?
C60_2 C64_2 1.486(3) . ?
C61_2 C65_2 1.484(3) . ?

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_1 Ga1_1 N2_1 96.53(7) . . ?
N1_1 Ga1_1 Cl1_1 101.43(5) . . ?
N2_1 Ga1_1 Cl1_1 97.97(5) . . ?
N1_1 Ga1_1 P1_1 120.93(5) . . ?
N2_1 Ga1_1 P1_1 116.64(5) . . ?
Cl1_1 Ga1_1 P1_1 118.81(2) . . ?
N3_1 Ga2_1 N4_1 92.72(7) . . ?
N3_1 Ga2_1 Cl2_1 101.85(5) . . ?
N4_1 Ga2_1 Cl2_1 98.33(5) . . ?
N3_1 Ga2_1 P2_1 121.02(5) . . ?
N4_1 Ga2_1 P2_1 118.33(5) . . ?
Cl2_1 Ga2_1 P2_1 119.33(2) . . ?
C59_1 P1_1 P2_1 110.67(7) . . ?
C59_1 P1_1 Ga1_1 95.21(6) . . ?
P2_1 P1_1 Ga1_1 103.70(3) . . ?
P1_1 P2_1 Ga2_1 95.93(3) . . ?
C1_1 N1_1 C6_1 118.35(16) . . ?
C1_1 N1_1 Ga1_1 117.85(14) . . ?
C6_1 N1_1 Ga1_1 123.10(12) . . ?
C3_1 N2_1 C18_1 120.12(17) . . ?
C3_1 N2_1 Ga1_1 118.60(14) . . ?
C18_1 N2_1 Ga1_1 121.26(13) . . ?
C30_1 N3_1 C35_1 117.05(17) . . ?
C30_1 N3_1 Ga2_1 121.34(14) . . ?
C35_1 N3_1 Ga2_1 121.52(13) . . ?
C32_1 N4_1 C47_1 119.10(17) . . ?
C32_1 N4_1 Ga2_1 121.84(14) . . ?
C47_1 N4_1 Ga2_1 118.78(12) . . ?
C59_1 N5_1 C60_1 110.94(16) . . ?
C59_1 N5_1 C62_1 125.33(17) . . ?
C60_1 N5_1 C62_1 123.50(17) . . ?
C59_1 N6_1 C61_1 110.30(16) . . ?
C59_1 N6_1 C63_1 126.29(17) . . ?
C61_1 N6_1 C63_1 123.36(17) . . ?
N1_1 C1_1 C2_1 123.76(19) . . ?
N1_1 C1_1 C4_1 119.59(19) . . ?
C2_1 C1_1 C4_1 116.63(18) . . ?
C3_1 C2_1 C1_1 128.46(19) . . ?
N2_1 C3_1 C2_1 123.81(19) . . ?
N2_1 C3_1 C5_1 119.63(19) . . ?
C2_1 C3_1 C5_1 116.56(19) . . ?
C11_1 C6_1 C7_1 121.61(19) . . ?
C11_1 C6_1 N1_1 120.32(17) . . ?
C7_1 C6_1 N1_1 118.04(18) . . ?
C8_1 C7_1 C6_1 117.3(2) . . ?
C8_1 C7_1 C12_1 121.17(19) . . ?
C6_1 C7_1 C12_1 121.48(19) . . ?
C9_1 C8_1 C7_1 121.7(2) . . ?
C10_1 C9_1 C8_1 119.8(2) . . ?
C9_1 C10_1 C11_1 121.4(2) . . ?
C10_1 C11_1 C6_1 118.09(19) . . ?
C10_1 C11_1 C15_1 118.57(19) . . ?
C6_1 C11_1 C15_1 123.31(18) . . ?
C7_1 C12_1 C13_1 112.40(18) . . ?
C7_1 C12_1 C14_1 112.25(19) . . ?
C13_1 C12_1 C14_1 110.01(19) . . ?
C11_1 C15_1 C16_1 112.49(18) . . ?
C11_1 C15_1 C17_1 109.44(19) . . ?
C16_1 C15_1 C17_1 109.53(19) . . ?
C23_1 C18_1 C19_1 121.1(2) . . ?
C23_1 C18_1 N2_1 121.03(18) . . ?
C19_1 C18_1 N2_1 117.88(19) . . ?
C20_1 C19_1 C18_1 118.1(2) . . ?
C20_1 C19_1 C24_1 120.0(2) . . ?
C18_1 C19_1 C24_1 121.8(2) . . ?
C21_1 C20_1 C19_1 121.3(2) . . ?
C20_1 C21_1 C22_1 120.2(2) . . ?
C21_1 C22_1 C23_1 121.1(2) . . ?
C22_1 C23_1 C18_1 118.0(2) . . ?
C22_1 C23_1 C27_1 119.0(2) . . ?
C18_1 C23_1 C27_1 122.94(19) . . ?
C19_1 C24_1 C26_1 110.8(2) . . ?
C19_1 C24_1 C25_1 111.1(2) . . ?
C26_1 C24_1 C25_1 110.75(19) . . ?
C29_1 C27_1 C23_1 111.96(19) . . ?
C29_1 C27_1 C28_1 110.0(2) . . ?
C23_1 C27_1 C28_1 110.35(19) . . ?
N3_1 C30_1 C31_1 123.67(19) . . ?
N3_1 C30_1 C33_1 119.1(2) . . ?
C31_1 C30_1 C33_1 117.14(19) . . ?
C30_1 C31_1 C32_1 128.05(19) . . ?
N4_1 C32_1 C31_1 123.17(19) . . ?
N4_1 C32_1 C34_1 121.04(18) . . ?
C31_1 C32_1 C34_1 115.77(18) . . ?
C36_1 C35_1 C40_1 121.1(2) . . ?
C36_1 C35_1 N3_1 120.39(18) . . ?
C40_1 C35_1 N3_1 118.50(19) . . ?
C37_1 C36_1 C35_1 118.1(2) . . ?
C37_1 C36_1 C41_1 120.2(2) . . ?
C35_1 C36_1 C41_1 121.66(19) . . ?
C38_1 C37_1 C36_1 121.6(2) . . ?
C39_1 C38_1 C37_1 119.7(2) . . ?
C38_1 C39_1 C40_1 121.3(2) . . ?
C39_1 C40_1 C35_1 118.0(2) . . ?
C39_1 C40_1 C44_1 119.8(2) . . ?
C35_1 C40_1 C44_1 122.1(2) . . ?
C42_1 C41_1 C36_1 109.83(18) . . ?
C42_1 C41_1 C43_1 109.85(19) . . ?
C36_1 C41_1 C43_1 113.17(18) . . ?
C40_1 C44_1 C45_1 111.2(2) . . ?
C40_1 C44_1 C46_1 112.5(2) . . ?
C45_1 C44_1 C46_1 110.9(2) . . ?
C48_1 C47_1 C52_1 121.47(18) . . ?
C48_1 C47_1 N4_1 120.57(17) . . ?
C52_1 C47_1 N4_1 117.95(18) . . ?
C49_1 C48_1 C47_1 117.84(19) . . ?
C49_1 C48_1 C53_1 118.81(19) . . ?
C47_1 C48_1 C53_1 123.34(18) . . ?
C50_1 C49_1 C48_1 121.2(2) . . ?
C51_1 C50_1 C49_1 120.1(2) . . ?
C50_1 C51_1 C52_1 121.6(2) . . ?
C51_1 C52_1 C47_1 117.7(2) . . ?
C51_1 C52_1 C56_1 121.06(19) . . ?
C47_1 C52_1 C56_1 121.18(18) . . ?
C48_1 C53_1 C54_1 110.05(17) . . ?
C48_1 C53_1 C55_1 112.86(18) . . ?
C54_1 C53_1 C55_1 109.63(18) . . ?
C52_1 C56_1 C57_1 113.37(19) . . ?
C52_1 C56_1 C58_1 110.81(18) . . ?
C57_1 C56_1 C58_1 110.00(19) . . ?
N5_1 C59_1 N6_1 105.30(16) . . ?
N5_1 C59_1 P1_1 121.56(14) . . ?
N6_1 C59_1 P1_1 133.13(15) . . ?
C61_1 C60_1 N5_1 106.21(18) . . ?
C61_1 C60_1 C64_1 131.6(2) . . ?
N5_1 C60_1 C64_1 122.17(19) . . ?
C60_1 C61_1 N6_1 107.21(18) . . ?
C60_1 C61_1 C65_1 130.4(2) . . ?
N6_1 C61_1 C65_1 122.39(19) . . ?
N2_2 Ga1_2 N1_2 96.77(7) . . ?
N2_2 Ga1_2 Cl1_2 99.52(5) . . ?
N1_2 Ga1_2 Cl1_2 99.49(5) . . ?
N2_2 Ga1_2 P1_2 121.58(5) . . ?
N1_2 Ga1_2 P1_2 115.92(5) . . ?
Cl1_2 Ga1_2 P1_2 119.10(2) . . ?
N4_2 Ga2_2 N3_2 92.39(7) . . ?
N4_2 Ga2_2 Cl2_2 101.06(5) . . ?
N3_2 Ga2_2 Cl2_2 99.84(5) . . ?
N4_2 Ga2_2 P2_2 123.21(5) . . ?
N3_2 Ga2_2 P2_2 115.96(5) . . ?
Cl2_2 Ga2_2 P2_2 119.08(2) . . ?
C59_2 P1_2 P2_2 109.99(6) . . ?
C59_2 P1_2 Ga1_2 93.53(6) . . ?
P2_2 P1_2 Ga1_2 105.42(3) . . ?
P1_2 P2_2 Ga2_2 96.41(3) . . ?
C1_2 N1_2 C6_2 119.04(15) . . ?
C1_2 N1_2 Ga1_2 119.07(13) . . ?
C6_2 N1_2 Ga1_2 121.86(12) . . ?
C3_2 N2_2 C18_2 120.94(16) . . ?
C3_2 N2_2 Ga1_2 119.18(13) . . ?
C18_2 N2_2 Ga1_2 119.49(12) . . ?
C30_2 N3_2 C35_2 118.78(16) . . ?
C30_2 N3_2 Ga2_2 121.62(14) . . ?
C35_2 N3_2 Ga2_2 119.29(12) . . ?
C32_2 N4_2 C47_2 117.49(17) . . ?
C32_2 N4_2 Ga2_2 120.93(14) . . ?
C47_2 N4_2 Ga2_2 121.52(13) . . ?
C59_2 N5_2 C60_2 110.63(16) . . ?
C59_2 N5_2 C62_2 125.57(17) . . ?
C60_2 N5_2 C62_2 123.68(17) . . ?
C59_2 N6_2 C61_2 110.79(16) . . ?
C59_2 N6_2 C63_2 126.31(17) . . ?
C61_2 N6_2 C63_2 122.82(16) . . ?
N1_2 C1_2 C2_2 123.83(17) . . ?
N1_2 C1_2 C4_2 119.54(17) . . ?
C2_2 C1_2 C4_2 116.60(17) . . ?
C1_2 C2_2 C3_2 128.75(18) . . ?
N2_2 C3_2 C2_2 124.16(18) . . ?
N2_2 C3_2 C5_2 120.09(18) . . ?
C2_2 C3_2 C5_2 115.74(18) . . ?
C7_2 C6_2 C11_2 121.37(17) . . ?
C7_2 C6_2 N1_2 118.01(17) . . ?
C11_2 C6_2 N1_2 120.61(17) . . ?
C8_2 C7_2 C6_2 118.35(19) . . ?
C8_2 C7_2 C12_2 119.68(18) . . ?
C6_2 C7_2 C12_2 121.94(17) . . ?
C9_2 C8_2 C7_2 121.06(19) . . ?
C10_2 C9_2 C8_2 119.90(19) . . ?
C9_2 C10_2 C11_2 121.42(19) . . ?
C10_2 C11_2 C6_2 117.88(18) . . ?
C10_2 C11_2 C15_2 119.10(18) . . ?
C6_2 C11_2 C15_2 122.98(17) . . ?
C13_2 C12_2 C7_2 111.80(19) . . ?
C13_2 C12_2 C14_2 110.75(18) . . ?
C7_2 C12_2 C14_2 111.21(18) . . ?
C11_2 C15_2 C16_2 111.79(17) . . ?
C11_2 C15_2 C17_2 111.79(16) . . ?
C16_2 C15_2 C17_2 109.59(17) . . ?
C23_2 C18_2 C19_2 121.30(18) . . ?
C23_2 C18_2 N2_2 120.46(18) . . ?
C19_2 C18_2 N2_2 118.10(17) . . ?
C20_2 C19_2 C18_2 118.3(2) . . ?
C20_2 C19_2 C24_2 120.5(2) . . ?
C18_2 C19_2 C24_2 121.13(18) . . ?
C21_2 C20_2 C19_2 120.5(2) . . ?
C22_2 C21_2 C20_2 120.4(2) . . ?
C21_2 C22_2 C23_2 121.8(2) . . ?
C22_2 C23_2 C18_2 117.7(2) . . ?
C22_2 C23_2 C27_2 118.17(19) . . ?
C18_2 C23_2 C27_2 124.15(18) . . ?
C26_2 C24_2 C25_2 110.4(2) . . ?
C26_2 C24_2 C19_2 112.3(2) . . ?
C25_2 C24_2 C19_2 113.93(19) . . ?
C23_2 C27_2 C28_2 111.28(18) . . ?
C23_2 C27_2 C29_2 111.27(18) . . ?
C28_2 C27_2 C29_2 109.13(18) . . ?
N3_2 C30_2 C31_2 123.55(19) . . ?
N3_2 C30_2 C33_2 120.11(19) . . ?
C31_2 C30_2 C33_2 116.30(18) . . ?
C32_2 C31_2 C30_2 128.08(19) . . ?
N4_2 C32_2 C31_2 123.35(19) . . ?
N4_2 C32_2 C34_2 119.55(19) . . ?
C31_2 C32_2 C34_2 117.06(19) . . ?
C36_2 C35_2 C40_2 121.87(19) . . ?
C36_2 C35_2 N3_2 120.27(18) . . ?
C40_2 C35_2 N3_2 117.86(18) . . ?
C37_2 C36_2 C35_2 117.8(2) . . ?
C37_2 C36_2 C41_2 119.20(19) . . ?
C35_2 C36_2 C41_2 122.97(18) . . ?
C38_2 C37_2 C36_2 121.3(2) . . ?
C39_2 C38_2 C37_2 120.0(2) . . ?
C38_2 C39_2 C40_2 121.6(2) . . ?
C39_2 C40_2 C35_2 117.4(2) . . ?
C39_2 C40_2 C44_2 120.1(2) . . ?
C35_2 C40_2 C44_2 122.39(19) . . ?
C36_2 C41_2 C43_2 110.12(17) . . ?
C36_2 C41_2 C42_2 112.63(18) . . ?
C43_2 C41_2 C42_2 109.43(18) . . ?
C40_2 C44_2 C46_2 113.2(2) . . ?
C40_2 C44_2 C45_2 110.48(19) . . ?
C46_2 C44_2 C45_2 111.2(2) . . ?
C52_2 C47_2 C48_2 120.9(2) . . ?
C52_2 C47_2 N4_2 118.70(19) . . ?
C48_2 C47_2 N4_2 120.40(19) . . ?
C49_2 C48_2 C47_2 118.0(2) . . ?
C49_2 C48_2 C53_2 119.9(2) . . ?
C47_2 C48_2 C53_2 122.13(19) . . ?
C50_2 C49_2 C48_2 121.4(2) . . ?
C51_2 C50_2 C49_2 119.6(2) . . ?
C50_2 C51_2 C52_2 121.8(2) . . ?
C51_2 C52_2 C47_2 118.4(2) . . ?
C51_2 C52_2 C56_2 119.4(2) . . ?
C47_2 C52_2 C56_2 122.1(2) . . ?
C48_2 C53_2 C54_2 112.6(2) . . ?
C48_2 C53_2 C55_2 110.07(19) . . ?
C54_2 C53_2 C55_2 110.41(19) . . ?
C52_2 C56_2 C58_2 111.3(2) . . ?
C52_2 C56_2 C57_2 111.0(2) . . ?
C58_2 C56_2 C57_2 110.4(2) . . ?
N6_2 C59_2 N5_2 105.46(16) . . ?
N6_2 C59_2 P1_2 133.01(15) . . ?
N5_2 C59_2 P1_2 121.53(14) . . ?
C61_2 C60_2 N5_2 106.60(17) . . ?
C61_2 C60_2 C64_2 130.8(2) . . ?
N5_2 C60_2 C64_2 122.57(19) . . ?
C60_2 C61_2 N6_2 106.48(17) . . ?
C60_2 C61_2 C65_2 131.3(2) . . ?
N6_2 C61_2 C65_2 122.19(19) . . ?

_refine_diff_density_max         1.550
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.082


####################################################################### 
# 
# 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_mks_077m_sq

_database_code_depnum_ccdc_archive 'CCDC 2184020'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H95 B Br2 F20 Ga2 N6 P2'
_chemical_formula_weight         2000.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.5498(4)
_cell_length_b                   16.6890(7)
_cell_length_c                   23.2672(9)
_cell_angle_alpha                77.921(2)
_cell_angle_beta                 77.403(2)
_cell_angle_gamma                87.595(2)
_cell_volume                     4650.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9759
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      74.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.789
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 

 Crystal faces:

     H       K       L      d(mm)

   0.000   0.000  -1.000   0.00700
   0.000   0.000   1.000   0.00700
   0.000   1.000  -1.000   0.03900
  -1.000   1.000   1.000   0.05600
   1.000  -1.000  -1.000   0.06500
  -1.000  -1.000   1.000   0.03800
   0.000  -1.000   0.000   0.05900
   0.000   1.000   0.000   0.05200
  -1.000  -1.000   0.000   0.04600
   1.000   1.000   0.000   0.04600
  -1.000   0.000   0.000   0.05500
   1.000  -1.000   0.000   0.07000
  -1.000   1.000   0.000   0.06000

  13 Faces  +  22 Corners  =  33 Edges  +  2

;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            234649
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         75.216
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19037
_reflns_number_gt                14631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The PH hydrogen atoms could not be identified in the
 residual electron density. Their positions were taken form the isomorphous
 chloro compound. The H atom of the larger disorder component was refined
 freely, the co-ordinates of the one of the smaller were refined by a riding
 model (AFIX 3) and its displacement parameter was refined freely. The P--H bond
 lengths were restrained to be equal to 1.42\,Å{} (DFIX). The proper
 assignment of these hydrogen atoms should be confirmed by other means.
 Disorder:
 The central Ga(Br)--PH--P(carbene)--Ga(Br) moiety is disordered over two
 positions. The corresponding bond lengths of the carbene were restrained to be
 equal (SADI) and RIGU restraints were applied to its displacement parameters.
 For atoms in close proximity additional SIMU restraints were used. The
 alternate positions of N5 were refined with common displacement parameters
 (EADP).
 SQUEEZE:
 The structure contains highly disordered solvent - possibly fluoro benzene or
 toluene. The final refinement  was done with a solvent free dataset from a
 PLATON/SQUEEZE run. (For details see: A.~L.~Spek, Acta Cryst. A46 
 (1990),194--201). Since the nature and amount of the solvent is
 not clear it was not included in the sum formula.
 Weak data:
 The crystal was a very thin plate and diffracted rather poorly, esp. at higher
 angles. In addition, the highly anisotropic shape of the crystal hampered the
 absorption correction. This leads to a rather high $R_{int}$. Due to the weak
 data quantitative results should be carefully scrutinised and my be unreliable.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+30.0612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19037
_refine_ls_number_parameters     1263
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.70675(19) 0.81283(12) 0.39178(11) 0.0271(4) Uani 0.731(3) 1 d . . P A
1
Ga2 Ga 0.8217(2) 0.82495(12) 0.14183(12) 0.0239(4) Uani 0.731(3) 1 d . . P A 1
Br1 Br 0.54397(9) 0.88607(7) 0.41549(7) 0.0352(3) Uani 0.731(3) 1 d . . P A 1
Br2 Br 0.96566(10) 0.91543(8) 0.13373(8) 0.0348(3) Uani 0.731(3) 1 d . . P A 1
P1 P 0.80593(15) 0.83827(12) 0.29078(9) 0.0264(5) Uani 0.731(3) 1 d . . P A 1
P2 P 0.71476(16) 0.77998(13) 0.23837(9) 0.0288(5) Uani 0.731(3) 1 d D . P A 1
H2A H 0.782(11) 0.710(6) 0.245(8) 0.15(6) Uiso 0.731(3) 1 d D . P A 1
N5 N 0.8562(6) 1.0040(5) 0.2587(4) 0.0345(18) Uani 0.731(3) 1 d D . P A 1
N6 N 0.6857(6) 0.9883(5) 0.2593(4) 0.0263(18) Uani 0.731(3) 1 d D . P A 1
C59 C 0.7774(6) 0.9476(5) 0.2698(4) 0.0274(16) Uani 0.731(3) 1 d D . P A 1
C60 C 0.8118(11) 1.0817(7) 0.2472(10) 0.037(4) Uani 0.731(3) 1 d D U P A 1
C61 C 0.7062(11) 1.0723(7) 0.2450(14) 0.038(3) Uani 0.731(3) 1 d D U P A 1
C62 C 0.9695(7) 0.9893(7) 0.2626(5) 0.046(3) Uani 0.731(3) 1 d D . P A 1
H62A H 1.017217 1.016298 0.224889 0.070 Uiso 0.731(3) 1 calc R U P A 1
H62B H 0.983522 0.930233 0.269707 0.070 Uiso 0.731(3) 1 calc R U P A 1
H62C H 0.984152 1.011472 0.295962 0.070 Uiso 0.731(3) 1 calc R U P A 1
C63 C 0.5792(6) 0.9559(5) 0.2616(4) 0.0327(18) Uani 0.731(3) 1 d D . P A 1
H63A H 0.562661 0.969536 0.221428 0.049 Uiso 0.731(3) 1 calc R U P A 1
H63B H 0.523672 0.979912 0.289691 0.049 Uiso 0.731(3) 1 calc R U P A 1
H63C H 0.579100 0.896190 0.275291 0.049 Uiso 0.731(3) 1 calc R U P A 1
C64 C 0.8805(15) 1.1576(8) 0.2300(12) 0.071(5) Uani 0.731(3) 1 d D . P A 1
H64A H 0.944209 1.150986 0.198452 0.106 Uiso 0.731(3) 1 calc R U P A 1
H64B H 0.904940 1.167050 0.265273 0.106 Uiso 0.731(3) 1 calc R U P A 1
H64C H 0.837438 1.204558 0.214964 0.106 Uiso 0.731(3) 1 calc R U P A 1
C65 C 0.6219(12) 1.1352(7) 0.2315(8) 0.053(4) Uani 0.731(3) 1 d D . P A 1
H65A H 0.657034 1.188984 0.215360 0.080 Uiso 0.731(3) 1 calc R U P A 1
H65B H 0.567591 1.137244 0.268436 0.080 Uiso 0.731(3) 1 calc R U P A 1
H65C H 0.585831 1.120673 0.201676 0.080 Uiso 0.731(3) 1 calc R U P A 1
Ga1' Ga 0.7201(5) 0.7848(4) 0.3879(3) 0.0298(12) Uani 0.269(3) 1 d . . P A 2
Ga2' Ga 0.8295(6) 0.8534(3) 0.1338(3) 0.0223(11) Uani 0.269(3) 1 d . . P A 2
Br1' Br 0.5669(2) 0.87188(19) 0.38752(19) 0.0373(8) Uani 0.269(3) 1 d . . P A 2
Br2' Br 0.9860(3) 0.9385(2) 0.1059(2) 0.0354(8) Uani 0.269(3) 1 d . . P A 2
P1' P 0.8223(4) 0.7688(3) 0.2940(2) 0.0296(14) Uani 0.269(3) 1 d D . P A 2
P2' P 0.7274(4) 0.8466(3) 0.2341(2) 0.0233(13) Uani 0.269(3) 1 d . . P A 2
H2A' H 0.760280 0.698015 0.297345 0.4(6) Uiso 0.269(3) 1 d DR . P A 2
N6' N 0.6743(15) 1.0095(13) 0.2407(11) 0.025(5) Uani 0.269(3) 1 d D . P A 2
N5' N 0.8407(17) 0.9894(16) 0.2466(15) 0.0345(18) Uani 0.269(3) 1 d D . P A 2
C59' C 0.7519(15) 0.9522(11) 0.2427(11) 0.026(4) Uani 0.269(3) 1 d D . P A 2
C60' C 0.823(3) 1.0734(17) 0.236(3) 0.033(7) Uani 0.269(3) 1 d D U P A 2
C61' C 0.715(3) 1.0866(16) 0.239(4) 0.033(7) Uani 0.269(3) 1 d D U P A 2
C62' C 0.9465(19) 0.9542(19) 0.2523(13) 0.045(6) Uani 0.269(3) 1 d D . P A 2
H62D H 1.004055 0.993568 0.229699 0.068 Uiso 0.269(3) 1 calc R U P A 2
H62E H 0.956214 0.903952 0.236212 0.068 Uiso 0.269(3) 1 calc R U P A 2
H62F H 0.950608 0.941220 0.294824 0.068 Uiso 0.269(3) 1 calc R U P A 2
C63' C 0.5591(15) 0.9948(16) 0.2424(11) 0.032(5) Uani 0.269(3) 1 d D . P A 2
H63D H 0.534893 1.035241 0.210862 0.049 Uiso 0.269(3) 1 calc R U P A 2
H63E H 0.514954 0.999860 0.281817 0.049 Uiso 0.269(3) 1 calc R U P A 2
H63F H 0.550581 0.939568 0.235835 0.049 Uiso 0.269(3) 1 calc R U P A 2
C64' C 0.903(4) 1.1336(17) 0.243(3) 0.048(10) Uani 0.269(3) 1 d D . P A 2
H64D H 0.958620 1.147506 0.205728 0.073 Uiso 0.269(3) 1 calc R U P A 2
H64E H 0.938065 1.109045 0.276275 0.073 Uiso 0.269(3) 1 calc R U P A 2
H64F H 0.864197 1.183324 0.251704 0.073 Uiso 0.269(3) 1 calc R U P A 2
C65' C 0.642(3) 1.1601(17) 0.240(2) 0.039(7) Uani 0.269(3) 1 d D . P A 2
H65D H 0.686111 1.209617 0.232274 0.059 Uiso 0.269(3) 1 calc R U P A 2
H65E H 0.591449 1.154170 0.279123 0.059 Uiso 0.269(3) 1 calc R U P A 2
H65F H 0.599524 1.164655 0.208343 0.059 Uiso 0.269(3) 1 calc R U P A 2
N1 N 0.6693(4) 0.6966(4) 0.4342(2) 0.0378(12) Uani 1 1 d . . . . .
N2 N 0.7964(4) 0.8341(4) 0.4438(2) 0.0396(13) Uani 1 1 d . . . . .
N3 N 0.8836(4) 0.7404(3) 0.1049(2) 0.0344(11) Uani 1 1 d . . . . .
N4 N 0.7459(4) 0.8840(4) 0.0779(2) 0.0385(12) Uani 1 1 d . . . . .
C1 C 0.6571(5) 0.6807(4) 0.4943(3) 0.0410(15) Uani 1 1 d . . . . .
C2 C 0.6940(5) 0.7332(4) 0.5249(3) 0.0421(15) Uani 1 1 d . . . . .
H2 H 0.666199 0.722109 0.567134 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7655(5) 0.7994(5) 0.5032(3) 0.0429(16) Uani 1 1 d . . . . .
C4 C 0.6044(6) 0.6020(4) 0.5298(3) 0.0536(19) Uani 1 1 d . . . . .
H4A H 0.538768 0.592766 0.515661 0.080 Uiso 1 1 calc R U . . .
H4B H 0.584301 0.604670 0.572457 0.080 Uiso 1 1 calc R U . . .
H4C H 0.655633 0.556762 0.524545 0.080 Uiso 1 1 calc R U . . .
C5 C 0.8119(6) 0.8322(5) 0.5480(3) 0.0510(18) Uani 1 1 d . . . . .
H5A H 0.891563 0.835723 0.535038 0.077 Uiso 1 1 calc R U . . .
H5B H 0.792201 0.795430 0.587528 0.077 Uiso 1 1 calc R U . . .
H5C H 0.782121 0.886849 0.550733 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6512(5) 0.6317(5) 0.4048(3) 0.0430(16) Uani 1 1 d . . . . .
C7 C 0.5508(5) 0.6241(5) 0.3896(3) 0.0449(16) Uani 1 1 d . . . . .
C8 C 0.5387(6) 0.5632(5) 0.3599(3) 0.0530(19) Uani 1 1 d . . . . .
H8 H 0.471232 0.558262 0.348663 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6215(6) 0.5089(5) 0.3458(4) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.610894 0.466919 0.325634 0.071 Uiso 1 1 calc R U . . .
C10 C 0.7204(6) 0.5165(5) 0.3616(4) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.777602 0.479252 0.351965 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7377(5) 0.5767(5) 0.3908(3) 0.0475(17) Uani 1 1 d . . . . .
C12 C 0.4547(5) 0.6799(4) 0.4049(3) 0.0455(16) Uani 1 1 d . . . . .
H12 H 0.475542 0.717360 0.429060 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3545(5) 0.6304(5) 0.4427(4) 0.0541(19) Uani 1 1 d . . . . .
H13A H 0.326799 0.598786 0.417944 0.081 Uiso 1 1 calc R U . . .
H13B H 0.297644 0.667708 0.457426 0.081 Uiso 1 1 calc R U . . .
H13C H 0.374878 0.592831 0.476995 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4252(6) 0.7327(6) 0.3481(4) 0.065(2) Uani 1 1 d . . . . .
H14A H 0.491509 0.758088 0.320935 0.097 Uiso 1 1 calc R U . . .
H14B H 0.373932 0.775560 0.359423 0.097 Uiso 1 1 calc R U . . .
H14C H 0.391203 0.698175 0.327796 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8479(6) 0.5839(5) 0.4067(3) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.844341 0.631046 0.427501 0.066 Uiso 1 1 calc R U . . .
C16 C 0.9375(6) 0.6024(7) 0.3490(4) 0.085(3) Uani 1 1 d . . . . .
H16A H 0.940347 0.557950 0.327085 0.128 Uiso 1 1 calc R U . . .
H16B H 1.008131 0.607069 0.359490 0.128 Uiso 1 1 calc R U . . .
H16C H 0.921039 0.654094 0.323569 0.128 Uiso 1 1 calc R U . . .
C17 C 0.8744(7) 0.5067(6) 0.4495(5) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.876782 0.459478 0.430347 0.113 Uiso 1 1 calc R U . . .
H17B H 0.817909 0.497711 0.486714 0.113 Uiso 1 1 calc R U . . .
H17C H 0.945463 0.513351 0.458975 0.113 Uiso 1 1 calc R U . . .
C18 C 0.8803(5) 0.8951(5) 0.4254(3) 0.0455(17) Uani 1 1 d . . . . .
C19 C 0.8562(6) 0.9778(5) 0.4302(3) 0.0511(18) Uani 1 1 d . . . . .
C20 C 0.9415(7) 1.0346(6) 0.4136(4) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.925850 1.090340 0.415355 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0483(7) 1.0115(6) 0.3947(4) 0.069(2) Uani 1 1 d . . . . .
H21 H 1.105796 1.050582 0.385001 0.083 Uiso 1 1 calc R U . . .
C22 C 1.0705(6) 0.9317(6) 0.3902(3) 0.062(2) Uani 1 1 d . . . . .
H22 H 1.144318 0.916662 0.377041 0.074 Uiso 1 1 calc R U . . .
C23 C 0.9895(5) 0.8710(5) 0.4041(3) 0.0463(17) Uani 1 1 d . . . . .
C24 C 0.7407(6) 1.0066(5) 0.4526(3) 0.0513(18) Uani 1 1 d . . . . .
H24 H 0.692143 0.957275 0.467639 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7000(6) 1.0612(5) 0.4010(3) 0.0554(19) Uani 1 1 d . . . . .
H25A H 0.752442 1.105818 0.381660 0.083 Uiso 1 1 calc R U . . .
H25B H 0.629031 1.084265 0.416431 0.083 Uiso 1 1 calc R U . . .
H25C H 0.692324 1.028894 0.371443 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7354(7) 1.0504(6) 0.5044(4) 0.070(3) Uani 1 1 d . . . . .
H26A H 0.784008 1.098212 0.490851 0.105 Uiso 1 1 calc R U . . .
H26B H 0.758535 1.012829 0.537819 0.105 Uiso 1 1 calc R U . . .
H26C H 0.660387 1.068178 0.517842 0.105 Uiso 1 1 calc R U . . .
C27 C 1.0173(5) 0.7838(5) 0.3974(3) 0.0501(18) Uani 1 1 d . . . . .
H27 H 0.952162 0.759524 0.388999 0.060 Uiso 1 1 calc R U . . .
C28 C 1.1140(6) 0.7788(6) 0.3454(4) 0.063(2) Uani 1 1 d . . . . .
H28A H 1.125071 0.721616 0.341135 0.094 Uiso 1 1 calc R U . . .
H28B H 1.179887 0.799397 0.353574 0.094 Uiso 1 1 calc R U . . .
H28C H 1.098885 0.812024 0.307997 0.094 Uiso 1 1 calc R U . . .
C29 C 1.0419(8) 0.7311(7) 0.4560(4) 0.086(3) Uani 1 1 d . . . . .
H29A H 1.061010 0.675423 0.450022 0.129 Uiso 1 1 calc R U . . .
H29B H 0.977248 0.729114 0.488637 0.129 Uiso 1 1 calc R U . . .
H29C H 1.103115 0.755322 0.466371 0.129 Uiso 1 1 calc R U . . .
C30 C 0.9067(5) 0.7497(4) 0.0450(3) 0.0334(13) Uani 1 1 d . . . . .
C31 C 0.8663(5) 0.8143(4) 0.0071(3) 0.0378(14) Uani 1 1 d . . . . .
H31 H 0.898954 0.821146 -0.034473 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7841(5) 0.8705(4) 0.0222(3) 0.0397(15) Uani 1 1 d . . . . .
C33 C 0.9789(6) 0.6885(4) 0.0165(3) 0.0434(15) Uani 1 1 d . . . . .
H33A H 0.976983 0.697587 -0.026307 0.065 Uiso 1 1 calc R U . . .
H33B H 0.952855 0.632956 0.036420 0.065 Uiso 1 1 calc R U . . .
H33C H 1.053903 0.694944 0.020604 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7386(6) 0.9194(5) -0.0296(3) 0.060(2) Uani 1 1 d . . . . .
H34A H 0.790477 0.962727 -0.052741 0.089 Uiso 1 1 calc R U . . .
H34B H 0.668998 0.944009 -0.013828 0.089 Uiso 1 1 calc R U . . .
H34C H 0.727029 0.883001 -0.055730 0.089 Uiso 1 1 calc R U . . .
C35 C 0.9010(5) 0.6620(4) 0.1423(3) 0.0364(14) Uani 1 1 d . . . . .
C36 C 1.0006(5) 0.6452(4) 0.1609(3) 0.0333(13) Uani 1 1 d . . . . .
C37 C 1.0113(5) 0.5702(4) 0.1982(3) 0.0393(14) Uani 1 1 d . . . . .
H37 H 1.078448 0.557480 0.210538 0.047 Uiso 1 1 calc R U . . .
C38 C 0.9271(6) 0.5131(5) 0.2181(3) 0.0474(17) Uani 1 1 d . . . . .
H38 H 0.935431 0.462372 0.244272 0.057 Uiso 1 1 calc R U . . .
C39 C 0.8293(6) 0.5325(5) 0.1985(3) 0.0521(19) Uani 1 1 d . . . . .
H39 H 0.770637 0.494280 0.212420 0.063 Uiso 1 1 calc R U . . .
C40 C 0.8152(5) 0.6043(5) 0.1603(3) 0.0428(16) Uani 1 1 d . . . . .
C41 C 1.0949(4) 0.7058(4) 0.1426(3) 0.0337(13) Uani 1 1 d . . . . .
H41 H 1.075432 0.753666 0.112886 0.040 Uiso 1 1 calc R U . . .
C42 C 1.1106(5) 0.7369(5) 0.1973(3) 0.0467(17) Uani 1 1 d . . . . .
H42A H 1.168372 0.778683 0.184772 0.070 Uiso 1 1 calc R U . . .
H42B H 1.131392 0.691211 0.226684 0.070 Uiso 1 1 calc R U . . .
H42C H 1.042299 0.760918 0.215600 0.070 Uiso 1 1 calc R U . . .
C43 C 1.2015(5) 0.6700(4) 0.1130(3) 0.0423(15) Uani 1 1 d . . . . .
H43A H 1.190051 0.648251 0.078753 0.063 Uiso 1 1 calc R U . . .
H43B H 1.225274 0.625720 0.142295 0.063 Uiso 1 1 calc R U . . .
H43C H 1.257540 0.712947 0.098812 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7092(6) 0.6205(5) 0.1377(4) 0.0539(19) Uani 1 1 d . . . . .
H44 H 0.703718 0.680994 0.123055 0.065 Uiso 1 1 calc R U . . .
C45 C 0.6087(6) 0.5935(6) 0.1873(4) 0.068(2) Uani 1 1 d . . . . .
H45A H 0.542846 0.606271 0.171040 0.103 Uiso 1 1 calc R U . . .
H45B H 0.606633 0.622469 0.220073 0.103 Uiso 1 1 calc R U . . .
H45C H 0.612060 0.534307 0.202707 0.103 Uiso 1 1 calc R U . . .
C46 C 0.7119(7) 0.5792(5) 0.0842(4) 0.061(2) Uani 1 1 d . . . . .
H46A H 0.641667 0.587190 0.071968 0.092 Uiso 1 1 calc R U . . .
H46B H 0.725552 0.520465 0.096088 0.092 Uiso 1 1 calc R U . . .
H46C H 0.770336 0.603711 0.050461 0.092 Uiso 1 1 calc R U . . .
C47 C 0.6575(5) 0.9395(5) 0.0891(3) 0.0411(16) Uani 1 1 d . . . . .
C48 C 0.6785(5) 1.0257(5) 0.0745(3) 0.0450(17) Uani 1 1 d . . . . .
C49 C 0.5900(6) 1.0787(5) 0.0857(3) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.602250 1.136196 0.076658 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4853(6) 1.0484(6) 0.1098(3) 0.058(2) Uani 1 1 d . . . . .
H50 H 0.426102 1.085086 0.116599 0.069 Uiso 1 1 calc R U . . .
C51 C 0.4666(5) 0.9646(5) 0.1240(3) 0.0497(19) Uani 1 1 d . . . . .
H51 H 0.394354 0.944399 0.140633 0.060 Uiso 1 1 calc R U . . .
C52 C 0.5515(5) 0.9096(5) 0.1144(3) 0.0436(16) Uani 1 1 d . . . . .
C53 C 0.7910(6) 1.0640(5) 0.0455(3) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.844010 1.019699 0.036225 0.064 Uiso 1 1 calc R U . . .
C54 C 0.8307(6) 1.1089(5) 0.0879(4) 0.069(3) Uani 1 1 d . . . . .
H54A H 0.907964 1.123398 0.072112 0.103 Uiso 1 1 calc R U . . .
H54B H 0.821760 1.073287 0.127834 0.103 Uiso 1 1 calc R U . . .
H54C H 0.787822 1.158941 0.090791 0.103 Uiso 1 1 calc R U . . .
C55 C 0.7882(8) 1.1261(6) -0.0130(4) 0.095(4) Uani 1 1 d . . . . .
H55A H 0.862329 1.146011 -0.032452 0.142 Uiso 1 1 calc R U . . .
H55B H 0.741496 1.172318 -0.003865 0.142 Uiso 1 1 calc R U . . .
H55C H 0.758921 1.099554 -0.040142 0.142 Uiso 1 1 calc R U . . .
C56 C 0.5284(5) 0.8178(5) 0.1282(3) 0.0491(18) Uani 1 1 d . . . . .
H56 H 0.594029 0.789069 0.140291 0.059 Uiso 1 1 calc R U . . .
C57 C 0.4308(6) 0.7917(6) 0.1800(4) 0.064(2) Uani 1 1 d . . . . .
H57A H 0.363239 0.810412 0.166901 0.096 Uiso 1 1 calc R U . . .
H57B H 0.437041 0.816124 0.213989 0.096 Uiso 1 1 calc R U . . .
H57C H 0.429397 0.731869 0.192548 0.096 Uiso 1 1 calc R U . . .
C58 C 0.5135(7) 0.7901(6) 0.0721(4) 0.066(2) Uani 1 1 d . . . . .
H58A H 0.451747 0.819260 0.057853 0.099 Uiso 1 1 calc R U . . .
H58B H 0.499092 0.730992 0.081806 0.099 Uiso 1 1 calc R U . . .
H58C H 0.580013 0.802170 0.040621 0.099 Uiso 1 1 calc R U . . .
F12_1 F 0.0587(2) 0.2862(2) 0.22216(15) 0.0322(7) Uani 1 1 d . . . . .
F13_1 F -0.0900(3) 0.3500(2) 0.16102(18) 0.0428(9) Uani 1 1 d . . . . .
F14_1 F -0.0359(3) 0.4716(2) 0.06263(18) 0.0478(10) Uani 1 1 d . . . . .
F15_1 F 0.1758(3) 0.5236(2) 0.02272(16) 0.0415(8) Uani 1 1 d . . . . .
F16_1 F 0.3285(3) 0.4552(2) 0.07889(16) 0.0380(8) Uani 1 1 d . . . . .
F22_1 F 0.1468(3) 0.2754(2) 0.32296(15) 0.0405(8) Uani 1 1 d . . . . .
F23_1 F 0.1002(3) 0.3687(3) 0.40421(18) 0.0608(12) Uani 1 1 d . . . . .
F24_1 F 0.1830(4) 0.5235(3) 0.3803(2) 0.0676(14) Uani 1 1 d . . . . .
F25_1 F 0.3071(4) 0.5852(2) 0.2698(2) 0.0616(12) Uani 1 1 d . . . . .
F26_1 F 0.3533(3) 0.4943(2) 0.18622(17) 0.0427(9) Uani 1 1 d . . . . .
F32_1 F 0.3759(3) 0.2856(2) 0.07899(16) 0.0404(8) Uani 1 1 d . . . . .
F33_1 F 0.5825(3) 0.2893(3) 0.01995(18) 0.0534(10) Uani 1 1 d . . . . .
F34_1 F 0.7446(3) 0.3306(2) 0.06909(19) 0.0525(11) Uani 1 1 d . . . . .
F35_1 F 0.6920(3) 0.3723(2) 0.17894(19) 0.0494(10) Uani 1 1 d . . . . .
F36_1 F 0.4879(3) 0.3768(2) 0.23666(16) 0.0401(8) Uani 1 1 d . . . . .
F42_1 F 0.1905(3) 0.1952(2) 0.14623(16) 0.0378(8) Uani 1 1 d . . . . .
F43_1 F 0.2034(3) 0.0354(2) 0.18210(18) 0.0449(9) Uani 1 1 d . . . . .
F44_1 F 0.2931(3) -0.0300(2) 0.27833(19) 0.0552(11) Uani 1 1 d . . . . .
F45_1 F 0.3708(3) 0.0714(2) 0.33754(17) 0.0518(10) Uani 1 1 d . . . . .
F46_1 F 0.3694(3) 0.2326(2) 0.29884(15) 0.0394(8) Uani 1 1 d . . . . .
C11_1 C 0.2028(4) 0.3642(3) 0.1533(2) 0.0256(11) Uani 1 1 d . . . . .
C12_1 C 0.0935(4) 0.3432(3) 0.1710(2) 0.0267(11) Uani 1 1 d . . . . .
C13_1 C 0.0142(4) 0.3764(3) 0.1408(3) 0.0295(12) Uani 1 1 d . . . . .
C14_1 C 0.0408(5) 0.4380(4) 0.0905(3) 0.0341(13) Uani 1 1 d . . . . .
C15_1 C 0.1476(5) 0.4625(4) 0.0714(3) 0.0316(12) Uani 1 1 d . . . . .
C16_1 C 0.2259(4) 0.4267(3) 0.1021(3) 0.0301(12) Uani 1 1 d . . . . .
C21_1 C 0.2579(4) 0.3784(4) 0.2502(3) 0.0308(13) Uani 1 1 d . . . . .
C22_1 C 0.1908(5) 0.3525(4) 0.3064(3) 0.0361(14) Uani 1 1 d . . . . .
C23_1 C 0.1646(5) 0.3988(5) 0.3503(3) 0.0434(16) Uani 1 1 d . . . . .
C24_1 C 0.2049(6) 0.4771(5) 0.3379(3) 0.0497(19) Uani 1 1 d . . . . .
C25_1 C 0.2681(5) 0.5082(4) 0.2826(3) 0.0435(16) Uani 1 1 d . . . . .
C26_1 C 0.2925(5) 0.4602(4) 0.2397(3) 0.0374(14) Uani 1 1 d . . . . .
C31_1 C 0.4179(4) 0.3337(3) 0.1604(3) 0.0285(12) Uani 1 1 d . . . . .
C32_1 C 0.4513(5) 0.3112(4) 0.1050(3) 0.0340(13) Uani 1 1 d . . . . .
C33_1 C 0.5575(5) 0.3112(4) 0.0740(3) 0.0393(14) Uani 1 1 d . . . . .
C34_1 C 0.6402(5) 0.3324(4) 0.0981(3) 0.0390(15) Uani 1 1 d . . . . .
C35_1 C 0.6124(5) 0.3537(4) 0.1533(3) 0.0374(14) Uani 1 1 d . . . . .
C36_1 C 0.5045(5) 0.3544(4) 0.1828(3) 0.0324(13) Uani 1 1 d . . . . .
C41_1 C 0.2775(4) 0.2256(3) 0.2211(2) 0.0272(11) Uani 1 1 d . . . . .
C42_1 C 0.2365(4) 0.1694(4) 0.1942(3) 0.0326(13) Uani 1 1 d . . . . .
C43_1 C 0.2415(5) 0.0853(4) 0.2125(3) 0.0367(14) Uani 1 1 d . . . . .
C44_1 C 0.2867(5) 0.0524(4) 0.2603(3) 0.0399(15) Uani 1 1 d . . . . .
C45_1 C 0.3261(5) 0.1039(4) 0.2897(3) 0.0395(15) Uani 1 1 d . . . . .
C46_1 C 0.3232(5) 0.1872(4) 0.2693(3) 0.0326(13) Uani 1 1 d . . . . .
B1_1 B 0.2886(5) 0.3259(4) 0.1960(3) 0.0257(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.914(5) . ?
Ga1 N1 2.007(6) . ?
Ga1 Br1 2.356(2) . ?
Ga1 P1 2.367(3) . ?
Ga2 N3 1.859(6) . ?
Ga2 N4 2.004(6) . ?
Ga2 P2 2.339(3) . ?
Ga2 Br2 2.354(2) . ?
P1 C59 1.829(8) . ?
P1 P2 2.223(3) . ?
N5 C59 1.340(10) . ?
N5 C60 1.387(10) . ?
N5 C62 1.452(9) . ?
N6 C59 1.354(9) . ?
N6 C61 1.391(10) . ?
N6 C63 1.450(9) . ?
C60 C61 1.354(12) . ?
C60 C64 1.496(12) . ?
C61 C65 1.496(11) . ?
Ga1' N1 1.688(9) . ?
Ga1' N2 2.084(8) . ?
Ga1' P1' 2.342(7) . ?
Ga1' Br1' 2.361(6) . ?
Ga2' N4 1.823(8) . ?
Ga2' N3 2.166(8) . ?
Ga2' Br2' 2.365(7) . ?
Ga2' P2' 2.386(9) . ?
P1' P2' 2.211(7) . ?
P2' C59' 1.86(2) . ?
N6' C59' 1.337(15) . ?
N6' C61' 1.392(16) . ?
N6' C63' 1.466(15) . ?
N5' C59' 1.327(15) . ?
N5' C60' 1.388(16) . ?
N5' C62' 1.451(16) . ?
C60' C61' 1.359(18) . ?
C60' C64' 1.504(17) . ?
C61' C65' 1.502(17) . ?
N1 C1 1.342(8) . ?
N1 C6 1.445(8) . ?
N2 C3 1.358(8) . ?
N2 C18 1.427(9) . ?
N3 C30 1.337(7) . ?
N3 C35 1.449(8) . ?
N4 C32 1.341(7) . ?
N4 C47 1.430(8) . ?
C1 C2 1.389(10) . ?
C1 C4 1.492(10) . ?
C2 C3 1.391(10) . ?
C3 C5 1.503(9) . ?
C6 C7 1.398(9) . ?
C6 C11 1.420(9) . ?
C7 C8 1.374(10) . ?
C7 C12 1.518(9) . ?
C8 C9 1.380(10) . ?
C9 C10 1.387(10) . ?
C10 C11 1.373(10) . ?
C11 C15 1.523(9) . ?
C12 C13 1.530(9) . ?
C12 C14 1.535(10) . ?
C15 C17 1.528(12) . ?
C15 C16 1.537(11) . ?
C18 C19 1.422(11) . ?
C18 C23 1.423(9) . ?
C19 C20 1.395(11) . ?
C19 C24 1.524(10) . ?
C20 C21 1.381(11) . ?
C21 C22 1.371(13) . ?
C22 C23 1.404(11) . ?
C23 C27 1.515(11) . ?
C24 C25 1.518(10) . ?
C24 C26 1.524(10) . ?
C27 C28 1.529(9) . ?
C27 C29 1.544(10) . ?
C30 C31 1.395(8) . ?
C30 C33 1.500(8) . ?
C31 C32 1.403(8) . ?
C32 C34 1.514(8) . ?
C35 C40 1.407(9) . ?
C35 C36 1.408(8) . ?
C36 C37 1.387(9) . ?
C36 C41 1.518(8) . ?
C37 C38 1.388(9) . ?
C38 C39 1.403(10) . ?
C39 C40 1.366(10) . ?
C40 C44 1.527(9) . ?
C41 C43 1.525(8) . ?
C41 C42 1.525(9) . ?
C44 C45 1.523(10) . ?
C44 C46 1.538(11) . ?
C47 C52 1.398(9) . ?
C47 C48 1.430(10) . ?
C48 C49 1.404(9) . ?
C48 C53 1.528(10) . ?
C49 C50 1.383(11) . ?
C50 C51 1.386(11) . ?
C51 C52 1.389(9) . ?
C52 C56 1.526(11) . ?
C53 C54 1.529(12) . ?
C53 C55 1.534(10) . ?
C56 C58 1.522(10) . ?
C56 C57 1.525(10) . ?
F12_1 C12_1 1.358(6) . ?
F13_1 C13_1 1.349(6) . ?
F14_1 C14_1 1.319(6) . ?
F15_1 C15_1 1.349(6) . ?
F16_1 C16_1 1.348(6) . ?
F22_1 C22_1 1.367(7) . ?
F23_1 C23_1 1.345(8) . ?
F24_1 C24_1 1.354(7) . ?
F25_1 C25_1 1.345(8) . ?
F26_1 C26_1 1.335(8) . ?
F32_1 C32_1 1.356(7) . ?
F33_1 C33_1 1.350(7) . ?
F34_1 C34_1 1.338(6) . ?
F35_1 C35_1 1.348(7) . ?
F36_1 C36_1 1.352(7) . ?
F42_1 C42_1 1.351(7) . ?
F43_1 C43_1 1.360(7) . ?
F44_1 C44_1 1.355(7) . ?
F45_1 C45_1 1.357(7) . ?
F46_1 C46_1 1.346(7) . ?
C11_1 C12_1 1.381(7) . ?
C11_1 C16_1 1.395(8) . ?
C11_1 B1_1 1.643(8) . ?
C12_1 C13_1 1.374(7) . ?
C13_1 C14_1 1.375(8) . ?
C14_1 C15_1 1.367(8) . ?
C15_1 C16_1 1.382(8) . ?
C21_1 C22_1 1.386(9) . ?
C21_1 C26_1 1.404(9) . ?
C21_1 B1_1 1.653(8) . ?
C22_1 C23_1 1.381(9) . ?
C23_1 C24_1 1.372(11) . ?
C24_1 C25_1 1.365(11) . ?
C25_1 C26_1 1.383(9) . ?
C31_1 C36_1 1.388(8) . ?
C31_1 C32_1 1.391(8) . ?
C31_1 B1_1 1.649(8) . ?
C32_1 C33_1 1.370(8) . ?
C33_1 C34_1 1.373(9) . ?
C34_1 C35_1 1.373(9) . ?
C35_1 C36_1 1.378(8) . ?
C41_1 C46_1 1.395(8) . ?
C41_1 C42_1 1.400(8) . ?
C41_1 B1_1 1.655(8) . ?
C42_1 C43_1 1.382(8) . ?
C43_1 C44_1 1.362(9) . ?
C44_1 C45_1 1.372(10) . ?
C45_1 C46_1 1.374(9) . ?

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 96.3(2) . . ?
N2 Ga1 Br1 105.73(17) . . ?
N1 Ga1 Br1 104.58(17) . . ?
N2 Ga1 P1 110.26(19) . . ?
N1 Ga1 P1 118.78(17) . . ?
Br1 Ga1 P1 118.34(11) . . ?
N3 Ga2 N4 98.9(2) . . ?
N3 Ga2 P2 113.78(18) . . ?
N4 Ga2 P2 117.50(19) . . ?
N3 Ga2 Br2 106.04(19) . . ?
N4 Ga2 Br2 102.13(18) . . ?
P2 Ga2 Br2 116.34(13) . . ?
C59 P1 P2 104.1(3) . . ?
C59 P1 Ga1 98.9(3) . . ?
P2 P1 Ga1 107.51(11) . . ?
P1 P2 Ga2 99.43(11) . . ?
C59 N5 C60 109.5(8) . . ?
C59 N5 C62 126.9(8) . . ?
C60 N5 C62 123.4(9) . . ?
C59 N6 C61 109.5(8) . . ?
C59 N6 C63 129.1(7) . . ?
C61 N6 C63 121.4(8) . . ?
N5 C59 N6 106.8(7) . . ?
N5 C59 P1 121.2(6) . . ?
N6 C59 P1 131.9(6) . . ?
C61 C60 N5 107.3(10) . . ?
C61 C60 C64 129.7(12) . . ?
N5 C60 C64 122.2(11) . . ?
C60 C61 N6 106.5(10) . . ?
C60 C61 C65 130.0(10) . . ?
N6 C61 C65 123.4(9) . . ?
N1 Ga1' N2 101.1(4) . . ?
N1 Ga1' P1' 114.4(3) . . ?
N2 Ga1' P1' 118.6(4) . . ?
N1 Ga1' Br1' 104.0(3) . . ?
N2 Ga1' Br1' 99.6(2) . . ?
P1' Ga1' Br1' 116.7(3) . . ?
N4 Ga2' N3 94.4(4) . . ?
N4 Ga2' Br2' 108.6(3) . . ?
N3 Ga2' Br2' 105.3(3) . . ?
N4 Ga2' P2' 112.4(4) . . ?
N3 Ga2' P2' 118.8(3) . . ?
Br2' Ga2' P2' 115.1(3) . . ?
P2' P1' Ga1' 100.2(3) . . ?
C59' P2' P1' 103.6(7) . . ?
C59' P2' Ga2' 99.5(8) . . ?
P1' P2' Ga2' 106.4(3) . . ?
C59' N6' C61' 111.7(19) . . ?
C59' N6' C63' 126(2) . . ?
C61' N6' C63' 123(2) . . ?
C59' N5' C60' 109(2) . . ?
C59' N5' C62' 128(2) . . ?
C60' N5' C62' 122(2) . . ?
N5' C59' N6' 106.2(18) . . ?
N5' C59' P2' 132.2(16) . . ?
N6' C59' P2' 121.3(16) . . ?
C61' C60' N5' 108(2) . . ?
C61' C60' C64' 126(3) . . ?
N5' C60' C64' 123(3) . . ?
C60' C61' N6' 104(2) . . ?
C60' C61' C65' 135(2) . . ?
N6' C61' C65' 122(2) . . ?
C1 N1 C6 119.2(6) . . ?
C1 N1 Ga1' 124.7(5) . . ?
C6 N1 Ga1' 115.6(5) . . ?
C1 N1 Ga1 116.1(5) . . ?
C6 N1 Ga1 124.6(4) . . ?
C3 N2 C18 118.8(5) . . ?
C3 N2 Ga1 117.2(5) . . ?
C18 N2 Ga1 123.1(4) . . ?
C3 N2 Ga1' 114.4(5) . . ?
C18 N2 Ga1' 126.7(4) . . ?
C30 N3 C35 120.0(5) . . ?
C30 N3 Ga2 121.1(4) . . ?
C35 N3 Ga2 118.8(4) . . ?
C30 N3 Ga2' 112.3(4) . . ?
C35 N3 Ga2' 127.6(4) . . ?
C32 N4 C47 120.4(5) . . ?
C32 N4 Ga2' 118.6(5) . . ?
C47 N4 Ga2' 119.0(5) . . ?
C32 N4 Ga2 116.4(4) . . ?
C47 N4 Ga2 123.2(4) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 C4 118.7(7) . . ?
C2 C1 C4 118.3(6) . . ?
C1 C2 C3 129.9(6) . . ?
N2 C3 C2 123.2(6) . . ?
N2 C3 C5 119.1(7) . . ?
C2 C3 C5 117.7(6) . . ?
C7 C6 C11 120.6(6) . . ?
C7 C6 N1 120.6(6) . . ?
C11 C6 N1 118.8(6) . . ?
C8 C7 C6 118.5(6) . . ?
C8 C7 C12 118.8(6) . . ?
C6 C7 C12 122.7(6) . . ?
C7 C8 C9 122.0(7) . . ?
C8 C9 C10 119.1(7) . . ?
C11 C10 C9 121.5(7) . . ?
C10 C11 C6 118.3(6) . . ?
C10 C11 C15 120.1(6) . . ?
C6 C11 C15 121.5(6) . . ?
C7 C12 C13 111.0(6) . . ?
C7 C12 C14 111.8(6) . . ?
C13 C12 C14 109.3(6) . . ?
C11 C15 C17 111.5(7) . . ?
C11 C15 C16 109.8(6) . . ?
C17 C15 C16 111.1(7) . . ?
C19 C18 C23 120.5(7) . . ?
C19 C18 N2 120.8(6) . . ?
C23 C18 N2 118.7(7) . . ?
C20 C19 C18 118.8(7) . . ?
C20 C19 C24 118.8(8) . . ?
C18 C19 C24 122.4(7) . . ?
C21 C20 C19 121.4(8) . . ?
C22 C21 C20 119.3(8) . . ?
C21 C22 C23 123.1(8) . . ?
C22 C23 C18 116.9(7) . . ?
C22 C23 C27 121.4(6) . . ?
C18 C23 C27 121.7(7) . . ?
C25 C24 C19 109.9(6) . . ?
C25 C24 C26 111.2(7) . . ?
C19 C24 C26 111.3(6) . . ?
C23 C27 C28 112.8(7) . . ?
C23 C27 C29 111.3(7) . . ?
C28 C27 C29 109.0(6) . . ?
N3 C30 C31 122.9(5) . . ?
N3 C30 C33 119.3(6) . . ?
C31 C30 C33 117.7(5) . . ?
C30 C31 C32 128.7(6) . . ?
N4 C32 C31 124.8(6) . . ?
N4 C32 C34 119.4(6) . . ?
C31 C32 C34 115.7(5) . . ?
C40 C35 C36 121.4(6) . . ?
C40 C35 N3 118.2(5) . . ?
C36 C35 N3 120.4(5) . . ?
C37 C36 C35 117.8(6) . . ?
C37 C36 C41 119.2(5) . . ?
C35 C36 C41 123.0(6) . . ?
C36 C37 C38 122.1(6) . . ?
C37 C38 C39 118.0(7) . . ?
C40 C39 C38 122.4(7) . . ?
C39 C40 C35 118.1(6) . . ?
C39 C40 C44 120.3(6) . . ?
C35 C40 C44 121.6(6) . . ?
C36 C41 C43 113.0(5) . . ?
C36 C41 C42 109.8(5) . . ?
C43 C41 C42 109.9(5) . . ?
C45 C44 C40 112.4(6) . . ?
C45 C44 C46 110.8(7) . . ?
C40 C44 C46 110.5(6) . . ?
C52 C47 C48 120.3(6) . . ?
C52 C47 N4 120.3(7) . . ?
C48 C47 N4 119.4(6) . . ?
C49 C48 C47 118.1(7) . . ?
C49 C48 C53 117.8(7) . . ?
C47 C48 C53 124.1(6) . . ?
C50 C49 C48 121.0(8) . . ?
C49 C50 C51 120.1(7) . . ?
C50 C51 C52 121.1(7) . . ?
C51 C52 C47 119.4(7) . . ?
C51 C52 C56 120.2(6) . . ?
C47 C52 C56 120.3(6) . . ?
C48 C53 C54 110.9(6) . . ?
C48 C53 C55 111.2(7) . . ?
C54 C53 C55 107.8(8) . . ?
C58 C56 C57 110.6(6) . . ?
C58 C56 C52 110.7(6) . . ?
C57 C56 C52 113.2(6) . . ?
C12_1 C11_1 C16_1 113.2(5) . . ?
C12_1 C11_1 B1_1 120.4(5) . . ?
C16_1 C11_1 B1_1 125.7(5) . . ?
F12_1 C12_1 C13_1 115.9(5) . . ?
F12_1 C12_1 C11_1 119.4(5) . . ?
C13_1 C12_1 C11_1 124.8(5) . . ?
F13_1 C13_1 C12_1 120.2(5) . . ?
F13_1 C13_1 C14_1 120.0(5) . . ?
C12_1 C13_1 C14_1 119.9(5) . . ?
F14_1 C14_1 C15_1 122.2(6) . . ?
F14_1 C14_1 C13_1 119.8(5) . . ?
C15_1 C14_1 C13_1 118.0(5) . . ?
F15_1 C15_1 C14_1 119.3(5) . . ?
F15_1 C15_1 C16_1 119.9(5) . . ?
C14_1 C15_1 C16_1 120.8(5) . . ?
F16_1 C16_1 C15_1 115.7(5) . . ?
F16_1 C16_1 C11_1 121.1(5) . . ?
C15_1 C16_1 C11_1 123.3(5) . . ?
C22_1 C21_1 C26_1 113.2(5) . . ?
C22_1 C21_1 B1_1 126.3(5) . . ?
C26_1 C21_1 B1_1 120.3(5) . . ?
F22_1 C22_1 C23_1 114.5(6) . . ?
F22_1 C22_1 C21_1 120.6(5) . . ?
C23_1 C22_1 C21_1 124.9(6) . . ?
F23_1 C23_1 C24_1 119.9(6) . . ?
F23_1 C23_1 C22_1 121.3(7) . . ?
C24_1 C23_1 C22_1 118.8(7) . . ?
F24_1 C24_1 C25_1 119.8(7) . . ?
F24_1 C24_1 C23_1 120.4(7) . . ?
C25_1 C24_1 C23_1 119.8(6) . . ?
F25_1 C25_1 C24_1 120.2(6) . . ?
F25_1 C25_1 C26_1 119.9(7) . . ?
C24_1 C25_1 C26_1 119.8(7) . . ?
F26_1 C26_1 C25_1 117.1(6) . . ?
F26_1 C26_1 C21_1 119.5(5) . . ?
C25_1 C26_1 C21_1 123.4(7) . . ?
C36_1 C31_1 C32_1 112.8(5) . . ?
C36_1 C31_1 B1_1 126.2(5) . . ?
C32_1 C31_1 B1_1 120.8(5) . . ?
F32_1 C32_1 C33_1 115.9(5) . . ?
F32_1 C32_1 C31_1 119.4(5) . . ?
C33_1 C32_1 C31_1 124.8(6) . . ?
F33_1 C33_1 C32_1 120.8(6) . . ?
F33_1 C33_1 C34_1 119.1(6) . . ?
C32_1 C33_1 C34_1 120.1(6) . . ?
F34_1 C34_1 C35_1 121.3(6) . . ?
F34_1 C34_1 C33_1 120.9(6) . . ?
C35_1 C34_1 C33_1 117.8(5) . . ?
F35_1 C35_1 C34_1 119.1(5) . . ?
F35_1 C35_1 C36_1 120.3(6) . . ?
C34_1 C35_1 C36_1 120.6(6) . . ?
F36_1 C36_1 C35_1 114.8(5) . . ?
F36_1 C36_1 C31_1 121.2(5) . . ?
C35_1 C36_1 C31_1 124.0(6) . . ?
C46_1 C41_1 C42_1 112.4(5) . . ?
C46_1 C41_1 B1_1 120.7(5) . . ?
C42_1 C41_1 B1_1 126.4(5) . . ?
F42_1 C42_1 C43_1 114.8(5) . . ?
F42_1 C42_1 C41_1 120.9(5) . . ?
C43_1 C42_1 C41_1 124.3(6) . . ?
F43_1 C43_1 C44_1 120.0(6) . . ?
F43_1 C43_1 C42_1 120.1(6) . . ?
C44_1 C43_1 C42_1 119.9(6) . . ?
F44_1 C44_1 C43_1 120.5(6) . . ?
F44_1 C44_1 C45_1 120.6(6) . . ?
C43_1 C44_1 C45_1 119.0(6) . . ?
F45_1 C45_1 C44_1 119.2(6) . . ?
F45_1 C45_1 C46_1 121.0(6) . . ?
C44_1 C45_1 C46_1 119.8(6) . . ?
F46_1 C46_1 C45_1 115.6(5) . . ?
F46_1 C46_1 C41_1 119.9(5) . . ?
C45_1 C46_1 C41_1 124.6(6) . . ?
C11_1 B1_1 C31_1 113.9(5) . . ?
C11_1 B1_1 C21_1 101.8(4) . . ?
C31_1 B1_1 C21_1 113.7(5) . . ?
C11_1 B1_1 C41_1 114.1(5) . . ?
C31_1 B1_1 C41_1 100.6(4) . . ?
C21_1 B1_1 C41_1 113.2(5) . . ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_mks_056m

_database_code_depnum_ccdc_archive 'CCDC 2184142'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H94 B Br2 F20 Ga2 N6 P2'
_chemical_formula_weight         1999.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      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                   21.557(2)
_cell_length_b                   20.432(2)
_cell_length_c                   20.684(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.720(5)
_cell_angle_gamma                90
_cell_volume                     8979.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      80.66

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             4068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    2.888
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            405733
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         81.277
_diffrn_reflns_theta_full        67.679
_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 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19684
_reflns_number_gt                16685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 A second orientation of the central Br--Ga--P--P--Ga--Br chain could be
 identified and refined. Hints on the carbene can be found in the residual
 electron density but due to the low occupancy (approx. 5°) the second
 orientation could not completely be identified nor refined. RIGU and SIMU
 restraints were used to refine the displacement parameters of the minor
 component. For Ga2' and Br2' an additional ISOR restraint was neccessary.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+6.3518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19684
_refine_ls_number_parameters     1178
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.013
_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
Br1 Br 0.44180(2) 0.44026(2) 0.42288(2) 0.02075(6) Uani 0.9428(10) 1 d . . P A
1
Br2 Br 0.12293(2) 0.35576(2) 0.27377(2) 0.02434(7) Uani 0.9428(10) 1 d . . P A
1
Ga1 Ga 0.39957(3) 0.43862(3) 0.31046(2) 0.01400(8) Uani 0.9428(10) 1 d . . P A
1
Ga2 Ga 0.13358(2) 0.46948(2) 0.26769(2) 0.01544(8) Uani 0.9428(10) 1 d . . P A
1
P1 P 0.29005(2) 0.41986(2) 0.28835(2) 0.01639(10) Uani 0.9428(10) 1 d . . P A 1
P2 P 0.23657(2) 0.50748(2) 0.26760(2) 0.02009(11) Uani 0.9428(10) 1 d . . P A 1
Ga1' Ga 0.3916(6) 0.4405(6) 0.2886(5) 0.031(2) Uani 0.0572(10) 1 d . . P A 2
Br1' Br 0.4152(4) 0.4398(3) 0.4027(3) 0.0383(13) Uani 0.0572(10) 1 d . . P A 2
P1' P 0.2865(5) 0.4568(6) 0.2327(5) 0.041(3) Uani 0.0572(10) 1 d . . P A 2
Ga2' Ga 0.1297(6) 0.4546(5) 0.2762(6) 0.038(3) Uani 0.0572(10) 1 d . U P A 2
Br2' Br 0.0940(5) 0.3392(5) 0.2813(5) 0.104(3) Uani 0.0572(10) 1 d . U P A 2
P2' P 0.2372(5) 0.4727(5) 0.3111(5) 0.037(2) Uani 0.0572(10) 1 d . . P A 2
N1 N 0.44517(7) 0.36860(7) 0.27562(7) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.43469(6) 0.51066(7) 0.26819(7) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.08380(7) 0.50377(7) 0.33085(7) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.07688(7) 0.49567(7) 0.18932(7) 0.0186(3) Uani 1 1 d . . . . .
N5 N 0.28085(7) 0.41041(8) 0.42602(7) 0.0228(3) Uani 1 1 d . . . . .
N6 N 0.26929(7) 0.31887(8) 0.37348(8) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.50208(8) 0.38140(8) 0.26104(8) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.52527(8) 0.44446(9) 0.25650(8) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.568766 0.447489 0.253967 0.024 Uiso 1 1 calc R U . . .
C3 C 0.49305(8) 0.50406(8) 0.25515(8) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.54364(9) 0.32547(9) 0.24754(10) 0.0258(4) Uani 1 1 d . . . . .
H4A H 0.522202 0.299943 0.210246 0.039 Uiso 1 1 calc R U . . .
H4B H 0.552509 0.297307 0.286360 0.039 Uiso 1 1 calc R U . . .
H4C H 0.583234 0.342783 0.237251 0.039 Uiso 1 1 calc R U . . .
C5 C 0.52798(8) 0.56364(9) 0.23795(10) 0.0242(4) Uani 1 1 d . . . . .
H5A H 0.559214 0.550593 0.211050 0.036 Uiso 1 1 calc R U . . .
H5B H 0.549298 0.584583 0.278263 0.036 Uiso 1 1 calc R U . . .
H5C H 0.498160 0.594526 0.213318 0.036 Uiso 1 1 calc R U . . .
C6 C 0.41833(8) 0.30404(8) 0.26443(9) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.42846(8) 0.25615(9) 0.31404(10) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.39838(9) 0.19596(9) 0.30091(11) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.403993 0.162849 0.333625 0.036 Uiso 1 1 calc R U . . .
C9 C 0.36047(10) 0.18347(10) 0.24105(12) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.339690 0.142497 0.233445 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35293(10) 0.23057(10) 0.19257(11) 0.0337(5) Uani 1 1 d . . . . .
H10 H 0.327625 0.221139 0.151418 0.040 Uiso 1 1 calc R U . . .
C11 C 0.38159(9) 0.29160(9) 0.20264(10) 0.0254(4) Uani 1 1 d . . . . .
C12 C 0.47066(9) 0.26639(9) 0.37970(9) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.489787 0.310994 0.379906 0.031 Uiso 1 1 calc R U . . .
C13 C 0.52412(11) 0.21580(11) 0.39122(12) 0.0378(5) Uani 1 1 d . . . . .
H13A H 0.506465 0.172180 0.395818 0.057 Uiso 1 1 calc R U . . .
H13B H 0.553339 0.226922 0.431334 0.057 Uiso 1 1 calc R U . . .
H13C H 0.546664 0.216025 0.353849 0.057 Uiso 1 1 calc R U . . .
C14 C 0.43304(11) 0.26247(11) 0.43649(11) 0.0355(5) Uani 1 1 d . . . . .
H14A H 0.399762 0.295687 0.430322 0.053 Uiso 1 1 calc R U . . .
H14B H 0.461260 0.270312 0.478115 0.053 Uiso 1 1 calc R U . . .
H14C H 0.414114 0.218922 0.437204 0.053 Uiso 1 1 calc R U . . .
C15 C 0.37409(9) 0.34111(10) 0.14666(10) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.393439 0.383199 0.164681 0.036 Uiso 1 1 calc R U . . .
C16 C 0.40888(11) 0.31913(12) 0.09167(11) 0.0407(5) Uani 1 1 d . . . . .
H16A H 0.391036 0.277705 0.073211 0.061 Uiso 1 1 calc R U . . .
H16B H 0.453611 0.313070 0.109397 0.061 Uiso 1 1 calc R U . . .
H16C H 0.404239 0.352553 0.057203 0.061 Uiso 1 1 calc R U . . .
C17 C 0.30509(11) 0.35458(13) 0.11908(12) 0.0425(6) Uani 1 1 d . . . . .
H17A H 0.302310 0.383438 0.080853 0.064 Uiso 1 1 calc R U . . .
H17B H 0.285029 0.375740 0.152733 0.064 Uiso 1 1 calc R U . . .
H17C H 0.283617 0.313203 0.105922 0.064 Uiso 1 1 calc R U . . .
C18 C 0.40240(8) 0.57299(8) 0.25654(9) 0.0189(3) Uani 1 1 d . . . . .
C19 C 0.41068(8) 0.62126(8) 0.30567(9) 0.0213(3) Uani 1 1 d . . . . .
C20 C 0.37778(9) 0.67996(9) 0.29279(10) 0.0266(4) Uani 1 1 d . . . . .
H20 H 0.381580 0.712916 0.325622 0.032 Uiso 1 1 calc R U . . .
C21 C 0.33982(9) 0.69078(9) 0.23307(11) 0.0301(4) Uani 1 1 d . . . . .
H21 H 0.318289 0.731293 0.224926 0.036 Uiso 1 1 calc R U . . .
C22 C 0.33292(9) 0.64315(10) 0.18506(10) 0.0287(4) Uani 1 1 d . . . . .
H22 H 0.306904 0.651514 0.144055 0.034 Uiso 1 1 calc R U . . .
C23 C 0.36346(8) 0.58294(9) 0.19568(9) 0.0226(3) Uani 1 1 d . . . . .
C24 C 0.45381(9) 0.61282(9) 0.37125(9) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.474037 0.568727 0.371932 0.028 Uiso 1 1 calc R U . . .
C25 C 0.50589(10) 0.66484(10) 0.38109(11) 0.0317(4) Uani 1 1 d . . . . .
H25A H 0.527231 0.665366 0.342844 0.048 Uiso 1 1 calc R U . . .
H25B H 0.536374 0.654454 0.420490 0.048 Uiso 1 1 calc R U . . .
H25C H 0.487318 0.707915 0.386205 0.048 Uiso 1 1 calc R U . . .
C26 C 0.41688(10) 0.61654(10) 0.42866(10) 0.0308(4) Uani 1 1 d . . . . .
H26A H 0.398663 0.660332 0.430251 0.046 Uiso 1 1 calc R U . . .
H26B H 0.445359 0.607767 0.469918 0.046 Uiso 1 1 calc R U . . .
H26C H 0.383107 0.583872 0.422363 0.046 Uiso 1 1 calc R U . . .
C27 C 0.35409(9) 0.53029(10) 0.14282(9) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.354406 0.487093 0.165612 0.033 Uiso 1 1 calc R U . . .
C28 C 0.40738(11) 0.52896(13) 0.10243(11) 0.0395(5) Uani 1 1 d . . . . .
H28A H 0.399231 0.494423 0.069201 0.059 Uiso 1 1 calc R U . . .
H28B H 0.447389 0.520244 0.131417 0.059 Uiso 1 1 calc R U . . .
H28C H 0.409650 0.571363 0.080804 0.059 Uiso 1 1 calc R U . . .
C29 C 0.29094(10) 0.53595(12) 0.09666(11) 0.0380(5) Uani 1 1 d . . . . .
H29A H 0.291198 0.574879 0.069034 0.057 Uiso 1 1 calc R U . . .
H29B H 0.256976 0.539687 0.122526 0.057 Uiso 1 1 calc R U . . .
H29C H 0.284186 0.496900 0.068847 0.057 Uiso 1 1 calc R U . . .
C30 C 0.02205(8) 0.51249(8) 0.31274(8) 0.0198(3) Uani 1 1 d . . . . .
C31 C -0.00986(8) 0.50538(8) 0.24825(8) 0.0197(3) Uani 1 1 d . . . . .
H31 H -0.054411 0.502730 0.243273 0.024 Uiso 1 1 calc R U . . .
C32 C 0.01511(8) 0.50166(8) 0.19041(8) 0.0187(3) Uani 1 1 d . . . . .
C33 C -0.01810(9) 0.53337(11) 0.36238(9) 0.0279(4) Uani 1 1 d . . . . .
H33A H -0.042987 0.571860 0.345940 0.042 Uiso 1 1 calc R U . . .
H33B H 0.009065 0.544239 0.403910 0.042 Uiso 1 1 calc R U . . .
H33C H -0.046415 0.497527 0.369470 0.042 Uiso 1 1 calc R U . . .
C34 C -0.03007(8) 0.50608(10) 0.12658(9) 0.0253(4) Uani 1 1 d . . . . .
H34A H -0.022092 0.546440 0.103720 0.038 Uiso 1 1 calc R U . . .
H34B H -0.073349 0.506430 0.135344 0.038 Uiso 1 1 calc R U . . .
H34C H -0.024194 0.468262 0.099105 0.038 Uiso 1 1 calc R U . . .
C35 C 0.11167(8) 0.51479(9) 0.39866(8) 0.0204(3) Uani 1 1 d . . . . .
C36 C 0.10403(8) 0.46818(9) 0.44663(9) 0.0225(3) Uani 1 1 d . . . . .
C37 C 0.12930(9) 0.48295(10) 0.51210(9) 0.0265(4) Uani 1 1 d . . . . .
H37 H 0.125171 0.452095 0.545475 0.032 Uiso 1 1 calc R U . . .
C38 C 0.16007(9) 0.54144(10) 0.52902(9) 0.0292(4) Uani 1 1 d . . . . .
H38 H 0.175856 0.550978 0.573722 0.035 Uiso 1 1 calc R U . . .
C39 C 0.16780(9) 0.58610(10) 0.48061(10) 0.0282(4) Uani 1 1 d . . . . .
H39 H 0.189443 0.625928 0.492647 0.034 Uiso 1 1 calc R U . . .
C40 C 0.14454(8) 0.57393(9) 0.41457(9) 0.0234(4) Uani 1 1 d . . . . .
C41 C 0.06840(9) 0.40409(10) 0.43128(9) 0.0250(4) Uani 1 1 d . . . . .
H41 H 0.050418 0.403728 0.383437 0.030 Uiso 1 1 calc R U . . .
C42 C 0.01382(10) 0.39598(12) 0.46987(11) 0.0377(5) Uani 1 1 d . . . . .
H42A H -0.012133 0.435629 0.465182 0.057 Uiso 1 1 calc R U . . .
H42B H 0.030794 0.388792 0.516338 0.057 Uiso 1 1 calc R U . . .
H42C H -0.011984 0.358335 0.452687 0.057 Uiso 1 1 calc R U . . .
C43 C 0.11210(10) 0.34518(10) 0.44564(11) 0.0340(4) Uani 1 1 d . . . . .
H43A H 0.088214 0.304861 0.433894 0.051 Uiso 1 1 calc R U . . .
H43B H 0.130022 0.344343 0.492443 0.051 Uiso 1 1 calc R U . . .
H43C H 0.146122 0.348499 0.419807 0.051 Uiso 1 1 calc R U . . .
C44 C 0.15225(9) 0.62396(9) 0.36199(10) 0.0268(4) Uani 1 1 d . . . . .
H44 H 0.155763 0.599213 0.321058 0.032 Uiso 1 1 calc R U . . .
C45 C 0.09413(11) 0.66775(10) 0.34678(11) 0.0360(5) Uani 1 1 d . . . . .
H45A H 0.100186 0.699707 0.313071 0.054 Uiso 1 1 calc R U . . .
H45B H 0.087830 0.690811 0.386711 0.054 Uiso 1 1 calc R U . . .
H45C H 0.057097 0.640803 0.330813 0.054 Uiso 1 1 calc R U . . .
C46 C 0.21165(11) 0.66580(11) 0.37912(12) 0.0390(5) Uani 1 1 d . . . . .
H46A H 0.248177 0.637277 0.392068 0.058 Uiso 1 1 calc R U . . .
H46B H 0.207183 0.695204 0.415491 0.058 Uiso 1 1 calc R U . . .
H46C H 0.217609 0.691720 0.340777 0.058 Uiso 1 1 calc R U . . .
C47 C 0.09926(8) 0.51029(9) 0.12856(8) 0.0207(3) Uani 1 1 d . . . . .
C48 C 0.10484(8) 0.46033(10) 0.08316(9) 0.0241(4) Uani 1 1 d . . . . .
C49 C 0.12802(9) 0.47754(11) 0.02621(9) 0.0288(4) Uani 1 1 d . . . . .
H49 H 0.133569 0.444512 -0.004633 0.035 Uiso 1 1 calc R U . . .
C50 C 0.14296(9) 0.54144(12) 0.01397(9) 0.0322(4) Uani 1 1 d . . . . .
H50 H 0.158508 0.551979 -0.025079 0.039 Uiso 1 1 calc R U . . .
C51 C 0.13542(9) 0.59032(11) 0.05832(9) 0.0299(4) Uani 1 1 d . . . . .
H51 H 0.144969 0.634341 0.048917 0.036 Uiso 1 1 calc R U . . .
C52 C 0.11385(9) 0.57568(10) 0.11695(9) 0.0252(4) Uani 1 1 d . . . . .
C53 C 0.08514(9) 0.39009(10) 0.09270(9) 0.0264(4) Uani 1 1 d . . . . .
H53 H 0.065174 0.388376 0.132933 0.032 Uiso 1 1 calc R U . . .
C54 C 0.03647(11) 0.36628(12) 0.03428(11) 0.0369(5) Uani 1 1 d . . . . .
H54A H 0.056432 0.362970 -0.004796 0.055 Uiso 1 1 calc R U . . .
H54B H 0.001502 0.397478 0.026038 0.055 Uiso 1 1 calc R U . . .
H54C H 0.020505 0.323228 0.044407 0.055 Uiso 1 1 calc R U . . .
C55 C 0.14202(11) 0.34431(12) 0.10302(12) 0.0403(5) Uani 1 1 d . . . . .
H55A H 0.128177 0.299642 0.110369 0.060 Uiso 1 1 calc R U . . .
H55B H 0.172077 0.358804 0.141273 0.060 Uiso 1 1 calc R U . . .
H55C H 0.162294 0.345128 0.064036 0.060 Uiso 1 1 calc R U . . .
C56 C 0.10570(9) 0.63081(10) 0.16454(10) 0.0284(4) Uani 1 1 d . . . . .
H56 H 0.095473 0.610492 0.205453 0.034 Uiso 1 1 calc R U . . .
C57 C 0.05107(12) 0.67581(13) 0.13644(14) 0.0497(6) Uani 1 1 d . . . . .
H57A H 0.060144 0.696811 0.096474 0.075 Uiso 1 1 calc R U . . .
H57B H 0.045730 0.709426 0.168847 0.075 Uiso 1 1 calc R U . . .
H57C H 0.012342 0.650026 0.125998 0.075 Uiso 1 1 calc R U . . .
C58 C 0.16564(11) 0.67077(11) 0.18332(12) 0.0386(5) Uani 1 1 d . . . . .
H58A H 0.176473 0.691692 0.144079 0.058 Uiso 1 1 calc R U . . .
H58B H 0.200066 0.641888 0.202806 0.058 Uiso 1 1 calc R U . . .
H58C H 0.158952 0.704440 0.215182 0.058 Uiso 1 1 calc R U . . .
C59 C 0.27851(8) 0.38314(9) 0.36593(9) 0.0217(3) Uani 1 1 d . . . . .
C60 C 0.27432(9) 0.36246(10) 0.47139(9) 0.0273(4) Uani 1 1 d . . . . .
C61 C 0.26659(9) 0.30522(10) 0.43823(10) 0.0301(4) Uani 1 1 d . . . . .
C62 C 0.28925(9) 0.47949(10) 0.44248(9) 0.0273(4) Uani 1 1 d . . . . .
H62A H 0.296595 0.503927 0.403714 0.041 Uiso 1 1 calc R U . . .
H62B H 0.325468 0.484810 0.477713 0.041 Uiso 1 1 calc R U . . .
H62C H 0.251320 0.496230 0.457108 0.041 Uiso 1 1 calc R U . . .
C63 C 0.26112(10) 0.26930(10) 0.32171(11) 0.0327(4) Uani 1 1 d . . . . .
H63A H 0.273033 0.287764 0.281825 0.049 Uiso 1 1 calc R U . . .
H63B H 0.216973 0.255468 0.312605 0.049 Uiso 1 1 calc R U . . .
H63C H 0.287868 0.231454 0.336010 0.049 Uiso 1 1 calc R U . . .
C64 C 0.27502(11) 0.37799(13) 0.54224(10) 0.0405(5) Uani 1 1 d . . . . .
H64A H 0.246958 0.415075 0.545809 0.061 Uiso 1 1 calc R U . . .
H64B H 0.317930 0.389305 0.563083 0.061 Uiso 1 1 calc R U . . .
H64C H 0.260617 0.339769 0.564211 0.061 Uiso 1 1 calc R U . . .
C65 C 0.25362(13) 0.23826(12) 0.46138(13) 0.0468(6) Uani 1 1 d . . . . .
H65A H 0.213631 0.222352 0.436730 0.070 Uiso 1 1 calc R U . . .
H65B H 0.251075 0.239760 0.508210 0.070 Uiso 1 1 calc R U . . .
H65C H 0.287650 0.208657 0.454392 0.070 Uiso 1 1 calc R U . . .
F12_1 F 0.69199(5) 0.33147(5) 0.17452(5) 0.0249(2) Uani 1 1 d . . . . .
F13_1 F 0.58562(6) 0.31972(6) 0.08860(6) 0.0350(3) Uani 1 1 d . . . . .
F14_1 F 0.52332(6) 0.42794(7) 0.03515(6) 0.0428(3) Uani 1 1 d . . . . .
F15_1 F 0.57208(6) 0.54911(7) 0.06935(6) 0.0394(3) Uani 1 1 d . . . . .
F16_1 F 0.67763(5) 0.56224(5) 0.15273(5) 0.0275(2) Uani 1 1 d . . . . .
F22_1 F 0.77439(5) 0.38094(5) 0.09386(5) 0.0249(2) Uani 1 1 d . . . . .
F23_1 F 0.87698(5) 0.31789(6) 0.07515(5) 0.0302(2) Uani 1 1 d . . . . .
F24_1 F 0.97645(5) 0.30313(6) 0.17450(6) 0.0321(3) Uani 1 1 d . . . . .
F25_1 F 0.96804(5) 0.35108(6) 0.29650(6) 0.0317(3) Uani 1 1 d . . . . .
F26_1 F 0.86765(5) 0.41877(5) 0.31562(5) 0.0251(2) Uani 1 1 d . . . . .
F32_1 F 0.79734(5) 0.53960(5) 0.34453(5) 0.0282(2) Uani 1 1 d . . . . .
F33_1 F 0.85897(6) 0.65004(6) 0.34439(7) 0.0408(3) Uani 1 1 d . . . . .
F34_1 F 0.89344(7) 0.69697(6) 0.23139(8) 0.0479(4) Uani 1 1 d . . . . .
F35_1 F 0.85871(6) 0.63008(6) 0.11689(7) 0.0407(3) Uani 1 1 d . . . . .
F36_1 F 0.79374(5) 0.51941(5) 0.11504(5) 0.0276(2) Uani 1 1 d . . . . .
F42_1 F 0.67428(5) 0.52555(5) 0.29061(5) 0.0262(2) Uani 1 1 d . . . . .
F43_1 F 0.62396(6) 0.49327(6) 0.39525(6) 0.0358(3) Uani 1 1 d . . . . .
F44_1 F 0.64920(7) 0.37400(7) 0.45384(6) 0.0472(3) Uani 1 1 d . . . . .
F45_1 F 0.72584(7) 0.28886(6) 0.40395(6) 0.0382(3) Uani 1 1 d . . . . .
F46_1 F 0.77612(5) 0.31948(5) 0.30037(5) 0.0246(2) Uani 1 1 d . . . . .
C11_1 C 0.69255(8) 0.44693(9) 0.16710(8) 0.0198(3) Uani 1 1 d . . . . .
C12_1 C 0.66452(8) 0.38712(9) 0.14849(8) 0.0215(3) Uani 1 1 d . . . . .
C13_1 C 0.60905(9) 0.37953(10) 0.10451(9) 0.0262(4) Uani 1 1 d . . . . .
C14_1 C 0.57756(9) 0.43420(11) 0.07733(9) 0.0300(4) Uani 1 1 d . . . . .
C15_1 C 0.60234(9) 0.49488(10) 0.09470(9) 0.0277(4) Uani 1 1 d . . . . .
C16_1 C 0.65830(8) 0.50012(9) 0.13842(9) 0.0230(4) Uani 1 1 d . . . . .
C21_1 C 0.81447(8) 0.40281(8) 0.20661(8) 0.0185(3) Uani 1 1 d . . . . .
C22_1 C 0.82092(8) 0.37566(9) 0.14633(9) 0.0205(3) Uani 1 1 d . . . . .
C23_1 C 0.87410(9) 0.34253(9) 0.13507(9) 0.0233(4) Uani 1 1 d . . . . .
C24_1 C 0.92453(8) 0.33454(9) 0.18507(10) 0.0245(4) Uani 1 1 d . . . . .
C25_1 C 0.92049(8) 0.35938(9) 0.24622(9) 0.0237(4) Uani 1 1 d . . . . .
C26_1 C 0.86703(8) 0.39323(8) 0.25485(9) 0.0207(3) Uani 1 1 d . . . . .
C31_1 C 0.79051(8) 0.52263(8) 0.22925(9) 0.0203(3) Uani 1 1 d . . . . .
C32_1 C 0.80950(8) 0.55946(9) 0.28561(9) 0.0236(4) Uani 1 1 d . . . . .
C33_1 C 0.84264(9) 0.61783(9) 0.28702(11) 0.0299(4) Uani 1 1 d . . . . .
C34_1 C 0.85980(9) 0.64173(9) 0.23054(12) 0.0327(4) Uani 1 1 d . . . . .
C35_1 C 0.84254(9) 0.60747(10) 0.17314(11) 0.0295(4) Uani 1 1 d . . . . .
C36_1 C 0.80904(8) 0.55007(9) 0.17357(9) 0.0238(4) Uani 1 1 d . . . . .
C41_1 C 0.73013(8) 0.42595(8) 0.29048(8) 0.0190(3) Uani 1 1 d . . . . .
C42_1 C 0.68956(8) 0.46615(9) 0.31795(8) 0.0216(3) Uani 1 1 d . . . . .
C43_1 C 0.66225(9) 0.45058(10) 0.37178(9) 0.0274(4) Uani 1 1 d . . . . .
C44_1 C 0.67457(10) 0.39057(11) 0.40132(9) 0.0308(4) Uani 1 1 d . . . . .
C45_1 C 0.71329(9) 0.34780(10) 0.37585(9) 0.0270(4) Uani 1 1 d . . . . .
C46_1 C 0.73979(8) 0.36569(9) 0.32170(8) 0.0213(3) Uani 1 1 d . . . . .
B1_1 B 0.75668(9) 0.44944(9) 0.22351(9) 0.0181(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.3498(5) . ?
Br2 Ga2 2.3403(6) . ?
Ga1 N2 1.9308(15) . ?
Ga1 N1 1.9422(15) . ?
Ga1 P1 2.3591(8) . ?
Ga2 N4 1.9336(15) . ?
Ga2 N3 1.9553(15) . ?
Ga2 P2 2.3522(7) . ?
P1 C59 1.8262(19) . ?
P1 P2 2.1336(7) . ?
Ga1' N2 1.797(13) . ?
Ga1' N1 1.915(13) . ?
Ga1' Br1' 2.329(9) . ?
Ga1' P1' 2.388(15) . ?
P1' P2' 2.107(15) . ?
Ga2' N3 1.910(12) . ?
Ga2' N4 2.131(11) . ?
Ga2' P2' 2.336(16) . ?
Ga2' Br2' 2.488(13) . ?
P2' C59 2.256(10) . ?
N1 C1 1.338(2) . ?
N1 C6 1.443(2) . ?
N2 C3 1.337(2) . ?
N2 C18 1.452(2) . ?
N3 C30 1.333(2) . ?
N3 C35 1.447(2) . ?
N4 C32 1.341(2) . ?
N4 C47 1.451(2) . ?
N5 C59 1.355(2) . ?
N5 C60 1.380(2) . ?
N5 C62 1.456(2) . ?
N6 C59 1.341(2) . ?
N6 C61 1.379(3) . ?
N6 C63 1.463(3) . ?
C1 C2 1.391(2) . ?
C1 C4 1.507(2) . ?
C2 C3 1.400(2) . ?
C3 C5 1.505(2) . ?
C6 C7 1.408(3) . ?
C6 C11 1.408(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.516(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.392(3) . ?
C11 C15 1.525(3) . ?
C12 C13 1.537(3) . ?
C12 C14 1.538(3) . ?
C15 C17 1.525(3) . ?
C15 C16 1.532(3) . ?
C18 C23 1.405(2) . ?
C18 C19 1.406(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.519(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.395(3) . ?
C23 C27 1.523(3) . ?
C24 C25 1.534(3) . ?
C24 C26 1.539(2) . ?
C27 C29 1.529(3) . ?
C27 C28 1.531(3) . ?
C30 C31 1.401(2) . ?
C30 C33 1.512(2) . ?
C31 C32 1.394(2) . ?
C32 C34 1.505(2) . ?
C35 C36 1.405(3) . ?
C35 C40 1.411(3) . ?
C36 C37 1.404(2) . ?
C36 C41 1.524(3) . ?
C37 C38 1.383(3) . ?
C38 C39 1.385(3) . ?
C39 C40 1.396(3) . ?
C40 C44 1.522(3) . ?
C41 C43 1.527(3) . ?
C41 C42 1.538(3) . ?
C44 C45 1.528(3) . ?
C44 C46 1.531(3) . ?
C47 C52 1.403(3) . ?
C47 C48 1.406(3) . ?
C48 C49 1.400(3) . ?
C48 C53 1.519(3) . ?
C49 C50 1.378(3) . ?
C50 C51 1.384(3) . ?
C51 C52 1.403(3) . ?
C52 C56 1.525(3) . ?
C53 C55 1.528(3) . ?
C53 C54 1.539(3) . ?
C56 C58 1.522(3) . ?
C56 C57 1.529(3) . ?
C60 C61 1.352(3) . ?
C60 C64 1.497(3) . ?
C61 C65 1.491(3) . ?
F12_1 C12_1 1.351(2) . ?
F13_1 C13_1 1.342(2) . ?
F14_1 C14_1 1.342(2) . ?
F15_1 C15_1 1.346(2) . ?
F16_1 C16_1 1.353(2) . ?
F22_1 C22_1 1.352(2) . ?
F23_1 C23_1 1.349(2) . ?
F24_1 C24_1 1.340(2) . ?
F25_1 C25_1 1.342(2) . ?
F26_1 C26_1 1.359(2) . ?
F32_1 C32_1 1.351(2) . ?
F33_1 C33_1 1.351(2) . ?
F34_1 C34_1 1.340(2) . ?
F35_1 C35_1 1.351(2) . ?
F36_1 C36_1 1.354(2) . ?
F42_1 C42_1 1.356(2) . ?
F43_1 C43_1 1.346(2) . ?
F44_1 C44_1 1.340(2) . ?
F45_1 C45_1 1.345(2) . ?
F46_1 C46_1 1.348(2) . ?
C11_1 C12_1 1.389(3) . ?
C11_1 C16_1 1.389(2) . ?
C11_1 B1_1 1.652(3) . ?
C12_1 C13_1 1.384(3) . ?
C13_1 C14_1 1.377(3) . ?
C14_1 C15_1 1.374(3) . ?
C15_1 C16_1 1.384(3) . ?
C21_1 C26_1 1.391(2) . ?
C21_1 C22_1 1.393(2) . ?
C21_1 B1_1 1.652(2) . ?
C22_1 C23_1 1.385(2) . ?
C23_1 C24_1 1.378(3) . ?
C24_1 C25_1 1.379(3) . ?
C25_1 C26_1 1.381(2) . ?
C31_1 C32_1 1.390(3) . ?
C31_1 C36_1 1.398(2) . ?
C31_1 B1_1 1.659(3) . ?
C32_1 C33_1 1.388(3) . ?
C33_1 C34_1 1.373(3) . ?
C34_1 C35_1 1.374(3) . ?
C35_1 C36_1 1.378(3) . ?
C41_1 C42_1 1.389(2) . ?
C41_1 C46_1 1.390(2) . ?
C41_1 B1_1 1.657(2) . ?
C42_1 C43_1 1.382(3) . ?
C43_1 C44_1 1.376(3) . ?
C44_1 C45_1 1.374(3) . ?
C45_1 C46_1 1.389(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 97.57(6) . . ?
N2 Ga1 Br1 108.74(5) . . ?
N1 Ga1 Br1 104.00(5) . . ?
N2 Ga1 P1 119.49(5) . . ?
N1 Ga1 P1 111.16(5) . . ?
Br1 Ga1 P1 113.71(3) . . ?
N4 Ga2 N3 96.91(6) . . ?
N4 Ga2 Br2 105.42(5) . . ?
N3 Ga2 Br2 104.47(5) . . ?
N4 Ga2 P2 111.79(5) . . ?
N3 Ga2 P2 120.45(5) . . ?
Br2 Ga2 P2 115.40(2) . . ?
C59 P1 P2 111.85(6) . . ?
C59 P1 Ga1 100.18(6) . . ?
P2 P1 Ga1 113.07(3) . . ?
P1 P2 Ga2 101.59(3) . . ?
N2 Ga1' N1 103.4(6) . . ?
N2 Ga1' Br1' 102.1(5) . . ?
N1 Ga1' Br1' 96.0(5) . . ?
N2 Ga1' P1' 105.1(6) . . ?
N1 Ga1' P1' 125.8(6) . . ?
Br1' Ga1' P1' 121.2(6) . . ?
P2' P1' Ga1' 102.1(6) . . ?
N3 Ga2' N4 92.0(5) . . ?
N3 Ga2' P2' 108.7(6) . . ?
N4 Ga2' P2' 124.0(5) . . ?
N3 Ga2' Br2' 106.2(5) . . ?
N4 Ga2' Br2' 106.5(5) . . ?
P2' Ga2' Br2' 115.8(6) . . ?
P1' P2' C59 93.1(5) . . ?
P1' P2' Ga2' 109.9(6) . . ?
C59 P2' Ga2' 108.3(5) . . ?
C1 N1 C6 120.05(14) . . ?
C1 N1 Ga1' 118.6(4) . . ?
C6 N1 Ga1' 119.3(4) . . ?
C1 N1 Ga1 118.72(11) . . ?
C6 N1 Ga1 121.22(11) . . ?
C3 N2 C18 119.74(14) . . ?
C3 N2 Ga1' 120.5(4) . . ?
C18 N2 Ga1' 119.1(4) . . ?
C3 N2 Ga1 117.95(12) . . ?
C18 N2 Ga1 122.01(11) . . ?
C30 N3 C35 118.90(14) . . ?
C30 N3 Ga2' 119.8(4) . . ?
C35 N3 Ga2' 118.9(4) . . ?
C30 N3 Ga2 119.67(12) . . ?
C35 N3 Ga2 121.23(11) . . ?
C32 N4 C47 118.16(14) . . ?
C32 N4 Ga2 120.00(12) . . ?
C47 N4 Ga2 121.83(11) . . ?
C32 N4 Ga2' 114.4(3) . . ?
C47 N4 Ga2' 127.1(3) . . ?
C59 N5 C60 109.84(16) . . ?
C59 N5 C62 126.65(15) . . ?
C60 N5 C62 123.50(16) . . ?
C59 N6 C61 110.03(17) . . ?
C59 N6 C63 126.49(17) . . ?
C61 N6 C63 123.46(17) . . ?
N1 C1 C2 123.37(15) . . ?
N1 C1 C4 119.34(15) . . ?
C2 C1 C4 117.28(15) . . ?
C1 C2 C3 128.65(15) . . ?
N2 C3 C2 124.35(15) . . ?
N2 C3 C5 119.42(15) . . ?
C2 C3 C5 116.23(15) . . ?
C7 C6 C11 122.02(16) . . ?
C7 C6 N1 120.64(16) . . ?
C11 C6 N1 117.34(16) . . ?
C8 C7 C6 117.44(18) . . ?
C8 C7 C12 119.00(18) . . ?
C6 C7 C12 123.55(16) . . ?
C9 C8 C7 121.3(2) . . ?
C10 C9 C8 119.99(18) . . ?
C9 C10 C11 121.4(2) . . ?
C10 C11 C6 117.70(19) . . ?
C10 C11 C15 119.55(18) . . ?
C6 C11 C15 122.72(16) . . ?
C7 C12 C13 111.53(16) . . ?
C7 C12 C14 111.28(17) . . ?
C13 C12 C14 108.96(17) . . ?
C11 C15 C17 112.04(19) . . ?
C11 C15 C16 111.53(17) . . ?
C17 C15 C16 110.11(17) . . ?
C23 C18 C19 122.01(16) . . ?
C23 C18 N2 118.22(15) . . ?
C19 C18 N2 119.77(15) . . ?
C20 C19 C18 117.80(17) . . ?
C20 C19 C24 118.85(16) . . ?
C18 C19 C24 123.35(16) . . ?
C21 C20 C19 120.94(18) . . ?
C20 C21 C22 120.44(18) . . ?
C21 C22 C23 121.18(19) . . ?
C22 C23 C18 117.60(17) . . ?
C22 C23 C27 120.53(17) . . ?
C18 C23 C27 121.86(16) . . ?
C19 C24 C25 111.32(15) . . ?
C19 C24 C26 111.41(15) . . ?
C25 C24 C26 109.01(16) . . ?
C23 C27 C29 113.02(17) . . ?
C23 C27 C28 112.56(17) . . ?
C29 C27 C28 109.36(17) . . ?
N3 C30 C31 124.07(15) . . ?
N3 C30 C33 120.40(15) . . ?
C31 C30 C33 115.50(15) . . ?
C32 C31 C30 128.59(16) . . ?
N4 C32 C31 123.21(15) . . ?
N4 C32 C34 119.21(15) . . ?
C31 C32 C34 117.57(15) . . ?
C36 C35 C40 121.99(16) . . ?
C36 C35 N3 120.01(16) . . ?
C40 C35 N3 117.97(16) . . ?
C37 C36 C35 117.57(17) . . ?
C37 C36 C41 119.03(17) . . ?
C35 C36 C41 123.38(16) . . ?
C38 C37 C36 121.40(18) . . ?
C37 C38 C39 119.83(18) . . ?
C38 C39 C40 121.52(18) . . ?
C39 C40 C35 117.65(17) . . ?
C39 C40 C44 121.01(17) . . ?
C35 C40 C44 121.31(16) . . ?
C36 C41 C43 111.35(15) . . ?
C36 C41 C42 112.78(16) . . ?
C43 C41 C42 108.36(17) . . ?
C40 C44 C45 110.83(17) . . ?
C40 C44 C46 113.43(17) . . ?
C45 C44 C46 110.21(17) . . ?
C52 C47 C48 122.02(16) . . ?
C52 C47 N4 117.48(16) . . ?
C48 C47 N4 120.49(16) . . ?
C49 C48 C47 117.56(18) . . ?
C49 C48 C53 119.61(17) . . ?
C47 C48 C53 122.81(16) . . ?
C50 C49 C48 121.34(19) . . ?
C49 C50 C51 120.30(18) . . ?
C50 C51 C52 120.82(19) . . ?
C51 C52 C47 117.90(18) . . ?
C51 C52 C56 119.46(18) . . ?
C47 C52 C56 122.63(16) . . ?
C48 C53 C55 111.16(17) . . ?
C48 C53 C54 111.41(17) . . ?
C55 C53 C54 109.92(17) . . ?
C58 C56 C52 112.05(17) . . ?
C58 C56 C57 109.91(19) . . ?
C52 C56 C57 111.34(17) . . ?
N6 C59 N5 106.21(16) . . ?
N6 C59 P1 123.32(14) . . ?
N5 C59 P1 130.36(14) . . ?
N6 C59 P2' 143.0(3) . . ?
N5 C59 P2' 94.5(3) . . ?
C61 C60 N5 106.69(17) . . ?
C61 C60 C64 131.31(19) . . ?
N5 C60 C64 121.99(19) . . ?
C60 C61 N6 107.21(17) . . ?
C60 C61 C65 130.1(2) . . ?
N6 C61 C65 122.6(2) . . ?
C12_1 C11_1 C16_1 113.27(16) . . ?
C12_1 C11_1 B1_1 119.74(15) . . ?
C16_1 C11_1 B1_1 126.73(16) . . ?
F12_1 C12_1 C13_1 116.09(16) . . ?
F12_1 C12_1 C11_1 119.28(15) . . ?
C13_1 C12_1 C11_1 124.63(17) . . ?
F13_1 C13_1 C14_1 119.97(17) . . ?
F13_1 C13_1 C12_1 120.73(18) . . ?
C14_1 C13_1 C12_1 119.30(18) . . ?
F14_1 C14_1 C15_1 120.92(19) . . ?
F14_1 C14_1 C13_1 120.24(19) . . ?
C15_1 C14_1 C13_1 118.84(17) . . ?
F15_1 C15_1 C14_1 119.97(17) . . ?
F15_1 C15_1 C16_1 120.14(18) . . ?
C14_1 C15_1 C16_1 119.88(18) . . ?
F16_1 C16_1 C15_1 114.69(16) . . ?
F16_1 C16_1 C11_1 121.24(16) . . ?
C15_1 C16_1 C11_1 124.06(18) . . ?
C26_1 C21_1 C22_1 113.18(15) . . ?
C26_1 C21_1 B1_1 118.77(15) . . ?
C22_1 C21_1 B1_1 127.72(15) . . ?
F22_1 C22_1 C23_1 115.29(15) . . ?
F22_1 C22_1 C21_1 120.94(15) . . ?
C23_1 C22_1 C21_1 123.77(17) . . ?
F23_1 C23_1 C24_1 119.51(16) . . ?
F23_1 C23_1 C22_1 120.32(17) . . ?
C24_1 C23_1 C22_1 120.17(17) . . ?
F24_1 C24_1 C23_1 120.61(17) . . ?
F24_1 C24_1 C25_1 120.65(17) . . ?
C23_1 C24_1 C25_1 118.74(16) . . ?
F25_1 C25_1 C24_1 120.40(16) . . ?
F25_1 C25_1 C26_1 120.52(17) . . ?
C24_1 C25_1 C26_1 119.08(17) . . ?
F26_1 C26_1 C25_1 115.70(16) . . ?
F26_1 C26_1 C21_1 119.27(15) . . ?
C25_1 C26_1 C21_1 125.02(17) . . ?
C32_1 C31_1 C36_1 112.89(16) . . ?
C32_1 C31_1 B1_1 127.72(16) . . ?
C36_1 C31_1 B1_1 119.05(15) . . ?
F32_1 C32_1 C33_1 114.61(17) . . ?
F32_1 C32_1 C31_1 121.28(16) . . ?
C33_1 C32_1 C31_1 124.10(18) . . ?
F33_1 C33_1 C34_1 120.42(18) . . ?
F33_1 C33_1 C32_1 119.62(19) . . ?
C34_1 C33_1 C32_1 119.95(19) . . ?
F34_1 C34_1 C33_1 120.8(2) . . ?
F34_1 C34_1 C35_1 120.5(2) . . ?
C33_1 C34_1 C35_1 118.76(18) . . ?
F35_1 C35_1 C34_1 119.88(18) . . ?
F35_1 C35_1 C36_1 120.54(19) . . ?
C34_1 C35_1 C36_1 119.58(18) . . ?
F36_1 C36_1 C35_1 115.91(17) . . ?
F36_1 C36_1 C31_1 119.38(16) . . ?
C35_1 C36_1 C31_1 124.71(18) . . ?
C42_1 C41_1 C46_1 112.90(16) . . ?
C42_1 C41_1 B1_1 120.06(15) . . ?
C46_1 C41_1 B1_1 126.83(15) . . ?
F42_1 C42_1 C43_1 115.83(16) . . ?
F42_1 C42_1 C41_1 118.95(15) . . ?
C43_1 C42_1 C41_1 125.22(17) . . ?
F43_1 C43_1 C44_1 120.08(17) . . ?
F43_1 C43_1 C42_1 120.79(18) . . ?
C44_1 C43_1 C42_1 119.12(17) . . ?
F44_1 C44_1 C45_1 120.53(19) . . ?
F44_1 C44_1 C43_1 120.72(18) . . ?
C45_1 C44_1 C43_1 118.75(17) . . ?
F45_1 C45_1 C44_1 119.68(17) . . ?
F45_1 C45_1 C46_1 120.25(17) . . ?
C44_1 C45_1 C46_1 120.07(18) . . ?
F46_1 C46_1 C45_1 114.86(16) . . ?
F46_1 C46_1 C41_1 121.22(15) . . ?
C45_1 C46_1 C41_1 123.92(17) . . ?
C21_1 B1_1 C11_1 113.81(14) . . ?
C21_1 B1_1 C41_1 112.90(14) . . ?
C11_1 B1_1 C41_1 102.44(13) . . ?
C21_1 B1_1 C31_1 101.35(13) . . ?
C11_1 B1_1 C31_1 112.57(14) . . ?
C41_1 B1_1 C31_1 114.26(14) . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.054

