#------------------------------------------------------------------------------
#$Date: 2022-10-13 01:14:15 +0300 (Thu, 13 Oct 2022) $
#$Revision: 278552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/77/1567774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567774
loop_
_publ_author_name
'Sharma, Mahendra K.'
'Chabbra, Sonia'
'Wölper, Christoph'
'Weinert, Hanns Micha'
'Reijerse, Edward'
'Schnegg, Alexander'
'Schulz, Stephan'
_publ_section_title
;
 Modulating the Frontier Orbitals of L(X)Ga-Substituted Diphosphenes
 [L(X)GaP]2 (X = Cl, Br) and their Facile Oxidation to Radical Cations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04207J
_journal_year                    2022
_chemical_formula_sum            'C89 H94 B Br2 F20 Ga2 N6 P2'
_chemical_formula_weight         1999.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.720(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.557(2)
_cell_length_b                   20.432(2)
_cell_length_c                   20.684(2)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.66
_cell_measurement_theta_min      3.00
_cell_volume                     8979.5(15)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            405733
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         81.277
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         19684
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+6.3518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16685
_reflns_number_total             19684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04207j2.cif
_cod_data_source_block           mks_056m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        8979.6(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567774
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.769
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'
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 . . . . .
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'
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) . . ?
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) . ?
