#------------------------------------------------------------------------------
#$Date: 2024-09-02 11:36:32 +0200 (Mon 02 de Sep de 2024) $
#$Revision: 294326 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/48/7704891.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_7704891
loop_
_publ_author_name
'Hock, Andreas'
'Werner, Luis'
'Luz, Christian'
'Radius, Udo'
_publ_section_title
;
 N-Heterocyclic carbene and cyclic (alkyl)(amino)carbene adducts of
 gallium hydrides, gallium chlorides and gallium hydrochlorides.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11108
_journal_page_last               11119
_journal_paper_doi               10.1039/d0dt02070b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H37 Cl2 Ga N2'
_chemical_formula_sum            'C27 H37 Cl2 Ga N2'
_chemical_formula_weight         530.20
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.7170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4027(2)
_cell_length_b                   19.2302(2)
_cell_length_c                   18.9987(2)
_cell_measurement_reflns_used    30723
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2570
_cell_measurement_theta_min      2.9230
_cell_volume                     5567.36(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57690
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.506
_diffrn_reflns_theta_min         2.900
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+3.9247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10397
_reflns_number_total             11586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02070b2.cif
_cod_data_source_block           compound_13
_cod_depositor_comments
;
Adding full bibliography for 7704887--7704897.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H74 Cl4 Ga2 N4'
_cod_original_formula_weight         1060.41
_cod_original_formula_moiety         'C54 H74 Cl4 Ga2 N4'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704891
_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.
;
_shelxl_version_number           2014/6
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
Ga1 Ga 0.00228(2) 0.74906(2) 0.77235(2) 0.01868(7) Uani 1 1 d . . . . .
H1 H 0.0239(14) 0.7141(11) 0.8543(12) 0.015(5) Uiso 1 1 d . . . . .
C1 C 0.10586(12) 0.76772(9) 0.74063(10) 0.0166(3) Uani 1 1 d . . . . .
Cl1 Cl -0.06814(3) 0.84626(2) 0.77190(3) 0.02891(11) Uani 1 1 d . . . . .
Ga2 Ga 0.50633(2) 0.72835(2) 0.78426(2) 0.02022(7) Uani 1 1 d . . . . .
H2 H 0.5264(15) 0.7746(11) 0.8704(12) 0.017(5) Uiso 1 1 d . . . . .
Cl2 Cl -0.08873(3) 0.68731(2) 0.67712(3) 0.02535(10) Uani 1 1 d . . . . .
Cl3 Cl 0.41677(3) 0.77722(2) 0.67795(3) 0.02659(11) Uani 1 1 d . . . . .
Cl6 Cl 0.44086(3) 0.63137(2) 0.79381(3) 0.03051(11) Uani 1 1 d . . . . .
N13 N 0.64851(10) 0.64402(8) 0.75137(9) 0.0176(3) Uani 1 1 d . . . . .
N16 N 0.67879(10) 0.75293(8) 0.76691(9) 0.0170(3) Uani 1 1 d . . . . .
N42 N 0.13069(10) 0.82468(8) 0.71291(8) 0.0172(3) Uani 1 1 d . . . . .
N45 N 0.16522(10) 0.71831(8) 0.74251(9) 0.0183(3) Uani 1 1 d . . . . .
C17 C 0.61715(12) 0.70528(9) 0.76475(10) 0.0170(3) Uani 1 1 d . . . . .
C12 C 0.63652(12) 0.52762(10) 0.79786(10) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.60629(12) 0.57640(9) 0.73957(10) 0.0174(3) Uani 1 1 d . . . . .
C36 C 0.09268(12) 0.89370(9) 0.70516(10) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.72992(12) 0.65297(10) 0.74578(11) 0.0224(4) Uani 1 1 d . . . . .
H14 H 0.7646 0.6185 0.7367 0.027 Uiso 1 1 calc R U . . .
C41 C 0.02370(12) 0.91068(9) 0.63794(10) 0.0191(3) Uani 1 1 d . . . . .
C18 C 0.67287(12) 0.82760(9) 0.77556(10) 0.0174(3) Uani 1 1 d . . . . .
C19 C 0.70851(12) 0.85544(9) 0.84843(10) 0.0195(4) Uani 1 1 d . . . . .
C37 C 0.13011(12) 0.94020(10) 0.76510(10) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.63615(12) 0.86759(10) 0.70986(11) 0.0206(4) Uani 1 1 d . . . . .
C40 C -0.00680(13) 0.97913(10) 0.63108(11) 0.0225(4) Uani 1 1 d . . . . .
H40 H -0.0519 0.9929 0.5868 0.027 Uiso 1 1 calc R U . . .
C51 C 0.14870(14) 0.52662(10) 0.75007(12) 0.0262(4) Uani 1 1 d . . . . .
H51 H 0.1293 0.4888 0.7176 0.031 Uiso 1 1 calc R U . . .
C11 C 0.60097(13) 0.46096(10) 0.78285(11) 0.0216(4) Uani 1 1 d . . . . .
H11 H 0.6198 0.4272 0.8204 0.026 Uiso 1 1 calc R U . . .
C8 C 0.54030(12) 0.56221(9) 0.66904(10) 0.0188(3) Uani 1 1 d . . . . .
C47 C 0.16887(12) 0.64845(9) 0.77187(10) 0.0184(3) Uani 1 1 d . . . . .
C52 C 0.13790(13) 0.59391(10) 0.72026(11) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.74903(13) 0.72138(10) 0.75608(11) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.7996 0.7431 0.7559 0.026 Uiso 1 1 calc R U . . .
C21 C 0.66771(14) 0.96892(10) 0.79090(12) 0.0262(4) Uani 1 1 d . . . . .
H21 H 0.6653 1.0169 0.7962 0.031 Uiso 1 1 calc R U . . .
C9 C 0.50805(13) 0.49446(10) 0.65712(10) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.4653 0.4828 0.6106 0.026 Uiso 1 1 calc R U . . .
C39 C 0.02873(14) 1.02684(10) 0.68883(11) 0.0238(4) Uani 1 1 d . . . . .
H39 H 0.0073 1.0721 0.6829 0.029 Uiso 1 1 calc R U . . .
C33 C 0.70301(13) 0.54440(10) 0.87634(10) 0.0214(4) Uani 1 1 d . . . . .
H33 H 0.7245 0.5918 0.8754 0.026 Uiso 1 1 calc R U . . .
C22 C 0.63444(13) 0.93955(10) 0.71976(12) 0.0247(4) Uani 1 1 d . . . . .
H22 H 0.6104 0.9681 0.6776 0.030 Uiso 1 1 calc R U . . .
C48 C 0.20795(12) 0.63923(10) 0.85062(11) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.53799(13) 0.44417(10) 0.71277(11) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.5160 0.3991 0.7033 0.028 Uiso 1 1 calc R U . . .
C38 C 0.09580(13) 1.00792(10) 0.75527(11) 0.0223(4) Uani 1 1 d . . . . .
H38 H 0.1185 1.0404 0.7939 0.027 Uiso 1 1 calc R U . . .
C59 C 0.20267(13) 0.91936(11) 0.83888(11) 0.0240(4) Uani 1 1 d . . . . .
H59 H 0.2261 0.8745 0.8305 0.029 Uiso 1 1 calc R U . . .
C43 C 0.20579(13) 0.81147(10) 0.69805(12) 0.0246(4) Uani 1 1 d . . . . .
H43 H 0.2355 0.8427 0.6787 0.030 Uiso 1 1 calc R U . . .
C20 C 0.70471(14) 0.92764(10) 0.85468(12) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.7273 0.9483 0.9023 0.029 Uiso 1 1 calc R U . . .
C62 C -0.01740(13) 0.85905(10) 0.57414(11) 0.0235(4) Uani 1 1 d . . . . .
H62 H 0.0090 0.8134 0.5912 0.028 Uiso 1 1 calc R U . . .
C49 C 0.21638(14) 0.57078(11) 0.87696(12) 0.0281(4) Uani 1 1 d . . . . .
H49 H 0.2416 0.5622 0.9288 0.034 Uiso 1 1 calc R U . . .
C44 C 0.22753(13) 0.74467(10) 0.71703(12) 0.0246(4) Uani 1 1 d . . . . .
H44 H 0.2753 0.7209 0.7136 0.030 Uiso 1 1 calc R U . . .
C30 C 0.50409(13) 0.61658(10) 0.60731(11) 0.0239(4) Uani 1 1 d . . . . .
H30 H 0.5213 0.6624 0.6307 0.029 Uiso 1 1 calc R U . . .
C24 C 0.75489(14) 0.81216(10) 0.91882(11) 0.0251(4) Uani 1 1 d . . . . .
H24 H 0.7426 0.7631 0.9052 0.030 Uiso 1 1 calc R U . . .
C27 C 0.60398(14) 0.83577(11) 0.63095(11) 0.0270(4) Uani 1 1 d . . . . .
H27 H 0.5839 0.7884 0.6346 0.032 Uiso 1 1 calc R U . . .
C50 C 0.18795(15) 0.51563(11) 0.82738(13) 0.0296(4) Uani 1 1 d . . . . .
H50 H 0.1953 0.4705 0.8462 0.035 Uiso 1 1 calc R U . . .
C53 C 0.24234(14) 0.70001(11) 0.90458(11) 0.0272(4) Uani 1 1 d . . . . .
H53 H 0.2068 0.7407 0.8810 0.033 Uiso 1 1 calc R U . . .
C56 C 0.09459(14) 0.60587(11) 0.63536(11) 0.0267(4) Uani 1 1 d . . . . .
H56 H 0.0703 0.6531 0.6277 0.032 Uiso 1 1 calc R U . . .
C35 C 0.78139(14) 0.49515(11) 0.89899(11) 0.0280(4) Uani 1 1 d . . . . .
H35A H 0.7619 0.4484 0.9013 0.042 Uiso 1 1 calc R U . . .
H35B H 0.8231 0.5083 0.9478 0.042 Uiso 1 1 calc R U . . .
H35C H 0.8086 0.4977 0.8622 0.042 Uiso 1 1 calc R U . . .
C64 C -0.11622(14) 0.85316(11) 0.55502(12) 0.0287(4) Uani 1 1 d . . . . .
H64A H -0.1268 0.8367 0.5986 0.043 Uiso 1 1 calc R U . . .
H64B H -0.1410 0.8211 0.5139 0.043 Uiso 1 1 calc R U . . .
H64C H -0.1429 0.8980 0.5406 0.043 Uiso 1 1 calc R U . . .
C34 C 0.65851(15) 0.54202(13) 0.93440(12) 0.0317(5) Uani 1 1 d . . . . .
H34A H 0.6111 0.5748 0.9203 0.048 Uiso 1 1 calc R U . . .
H34B H 0.7005 0.5536 0.9836 0.048 Uiso 1 1 calc R U . . .
H34C H 0.6361 0.4961 0.9356 0.048 Uiso 1 1 calc R U . . .
C32 C 0.40403(15) 0.61441(12) 0.57262(13) 0.0343(5) Uani 1 1 d . . . . .
H32A H 0.3853 0.5708 0.5471 0.051 Uiso 1 1 calc R U . . .
H32B H 0.3829 0.6518 0.5370 0.051 Uiso 1 1 calc R U . . .
H32C H 0.3809 0.6193 0.6120 0.051 Uiso 1 1 calc R U . . .
C61 C 0.27797(15) 0.97131(14) 0.86275(13) 0.0379(5) Uani 1 1 d . . . . .
H61A H 0.2982 0.9781 0.8219 0.057 Uiso 1 1 calc R U . . .
H61B H 0.3252 0.9538 0.9062 0.057 Uiso 1 1 calc R U . . .
H61C H 0.2580 1.0149 0.8752 0.057 Uiso 1 1 calc R U . . .
C29 C 0.67947(16) 0.83111(13) 0.60168(12) 0.0350(5) Uani 1 1 d . . . . .
H29A H 0.7001 0.8770 0.5974 0.052 Uiso 1 1 calc R U . . .
H29B H 0.6589 0.8091 0.5529 0.052 Uiso 1 1 calc R U . . .
H29C H 0.7266 0.8043 0.6365 0.052 Uiso 1 1 calc R U . . .
C26 C 0.72211(18) 0.82837(14) 0.98270(13) 0.0400(5) Uani 1 1 d . . . . .
H26A H 0.7372 0.8754 0.9995 0.060 Uiso 1 1 calc R U . . .
H26B H 0.7491 0.7971 1.0242 0.060 Uiso 1 1 calc R U . . .
H26C H 0.6595 0.8228 0.9644 0.060 Uiso 1 1 calc R U . . .
C58 C 0.16116(18) 0.60148(14) 0.59636(13) 0.0402(6) Uani 1 1 d . . . . .
H58A H 0.2092 0.6324 0.6210 0.060 Uiso 1 1 calc R U . . .
H58B H 0.1333 0.6146 0.5441 0.060 Uiso 1 1 calc R U . . .
H58C H 0.1827 0.5547 0.5995 0.060 Uiso 1 1 calc R U . . .
C57 C 0.01855(17) 0.55538(13) 0.59782(14) 0.0393(5) Uani 1 1 d . . . . .
H57A H 0.0409 0.5089 0.6014 0.059 Uiso 1 1 calc R U . . .
H57B H -0.0105 0.5677 0.5455 0.059 Uiso 1 1 calc R U . . .
H57C H -0.0224 0.5580 0.6231 0.059 Uiso 1 1 calc R U . . .
C63 C 0.00172(17) 0.87966(14) 0.50374(13) 0.0368(5) Uani 1 1 d . . . . .
H63A H -0.0256 0.9235 0.4849 0.055 Uiso 1 1 calc R U . . .
H63B H -0.0212 0.8448 0.4653 0.055 Uiso 1 1 calc R U . . .
H63C H 0.0640 0.8836 0.5169 0.055 Uiso 1 1 calc R U . . .
C25 C 0.85390(15) 0.82306(14) 0.94497(14) 0.0397(5) Uani 1 1 d . . . . .
H25A H 0.8740 0.8072 0.9063 0.059 Uiso 1 1 calc R U . . .
H25B H 0.8828 0.7972 0.9907 0.059 Uiso 1 1 calc R U . . .
H25C H 0.8671 0.8716 0.9543 0.059 Uiso 1 1 calc R U . . .
C60 C 0.16671(16) 0.90933(15) 0.90163(12) 0.0396(6) Uani 1 1 d . . . . .
H60A H 0.1453 0.9529 0.9124 0.059 Uiso 1 1 calc R U . . .
H60B H 0.2126 0.8926 0.9465 0.059 Uiso 1 1 calc R U . . .
H60C H 0.1196 0.8762 0.8855 0.059 Uiso 1 1 calc R U . . .
C28 C 0.52761(17) 0.87563(15) 0.57386(13) 0.0419(6) Uani 1 1 d . . . . .
H28A H 0.4816 0.8807 0.5933 0.063 Uiso 1 1 calc R U . . .
H28B H 0.5059 0.8505 0.5269 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5473 0.9208 0.5655 0.063 Uiso 1 1 calc R U . . .
C55 C 0.2346(2) 0.68952(16) 0.98115(14) 0.0521(7) Uani 1 1 d . . . . .
H55A H 0.1757 0.6759 0.9738 0.078 Uiso 1 1 calc R U . . .
H55B H 0.2485 0.7322 1.0093 0.078 Uiso 1 1 calc R U . . .
H55C H 0.2746 0.6538 1.0087 0.078 Uiso 1 1 calc R U . . .
C54 C 0.33722(18) 0.71638(18) 0.91422(18) 0.0558(8) Uani 1 1 d . . . . .
H54A H 0.3735 0.6766 0.9351 0.084 Uiso 1 1 calc R U . . .
H54B H 0.3579 0.7553 0.9478 0.084 Uiso 1 1 calc R U . . .
H54C H 0.3397 0.7275 0.8658 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5434(2) 0.60843(17) 0.54659(16) 0.0542(8) Uani 1 1 d . . . . .
H31A H 0.6058 0.6148 0.5689 0.081 Uiso 1 1 calc R U . . .
H31B H 0.5184 0.6426 0.5077 0.081 Uiso 1 1 calc R U . . .
H31C H 0.5307 0.5627 0.5249 0.081 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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'
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
C1 Ga1 Cl1 110.16(5) . . ?
C1 Ga1 Cl2 103.70(5) . . ?
Cl1 Ga1 Cl2 104.98(2) . . ?
C1 Ga1 H1 116.8(8) . . ?
Cl1 Ga1 H1 106.6(8) . . ?
Cl2 Ga1 H1 114.0(8) . . ?
N42 C1 N45 105.30(15) . . ?
N42 C1 Ga1 131.93(13) . . ?
N45 C1 Ga1 122.74(13) . . ?
C17 Ga2 Cl6 109.12(5) . . ?
C17 Ga2 Cl3 105.18(5) . . ?
Cl6 Ga2 Cl3 104.83(2) . . ?
C17 Ga2 H2 113.7(7) . . ?
Cl6 Ga2 H2 106.1(7) . . ?
Cl3 Ga2 H2 117.4(7) . . ?
C17 N13 C14 110.57(15) . . ?
C17 N13 C7 128.25(15) . . ?
C14 N13 C7 121.10(15) . . ?
C17 N16 C15 110.64(15) . . ?
C17 N16 C18 126.31(15) . . ?
C15 N16 C18 122.99(15) . . ?
C1 N42 C43 110.61(15) . . ?
C1 N42 C36 127.23(15) . . ?
C43 N42 C36 121.90(15) . . ?
C1 N45 C44 110.65(15) . . ?
C1 N45 C47 126.11(15) . . ?
C44 N45 C47 123.10(15) . . ?
N13 C17 N16 105.34(15) . . ?
N13 C17 Ga2 130.90(13) . . ?
N16 C17 Ga2 123.69(13) . . ?
C11 C12 C7 117.21(17) . . ?
C11 C12 C33 119.32(17) . . ?
C7 C12 C33 123.43(16) . . ?
C12 C7 C8 123.32(17) . . ?
C12 C7 N13 118.09(16) . . ?
C8 C7 N13 118.51(16) . . ?
C41 C36 C37 123.94(17) . . ?
C41 C36 N42 118.65(16) . . ?
C37 C36 N42 117.37(16) . . ?
C15 C14 N13 106.73(16) . . ?
C15 C14 H14 126.6 . . ?
N13 C14 H14 126.6 . . ?
C36 C41 C40 116.54(17) . . ?
C36 C41 C62 123.20(16) . . ?
C40 C41 C62 120.25(17) . . ?
C19 C18 C23 123.96(17) . . ?
C19 C18 N16 118.07(16) . . ?
C23 C18 N16 117.87(16) . . ?
C18 C19 C20 116.76(17) . . ?
C18 C19 C24 123.57(17) . . ?
C20 C19 C24 119.56(17) . . ?
C36 C37 C38 116.83(17) . . ?
C36 C37 C59 122.73(17) . . ?
C38 C37 C59 120.42(17) . . ?
C22 C23 C18 116.60(17) . . ?
C22 C23 C27 120.90(17) . . ?
C18 C23 C27 122.42(17) . . ?
C39 C40 C41 121.32(18) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C50 C51 C52 120.7(2) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C10 C11 C12 121.13(18) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C9 C8 C7 116.73(17) . . ?
C9 C8 C30 120.13(17) . . ?
C7 C8 C30 123.14(17) . . ?
C52 C47 C48 123.88(17) . . ?
C52 C47 N45 118.29(16) . . ?
C48 C47 N45 117.74(17) . . ?
C47 C52 C51 116.89(18) . . ?
C47 C52 C56 122.48(17) . . ?
C51 C52 C56 120.64(18) . . ?
C14 C15 N16 106.71(16) . . ?
C14 C15 H15 126.6 . . ?
N16 C15 H15 126.6 . . ?
C22 C21 C20 120.60(18) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C10 C9 C8 121.61(18) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C38 C39 C40 120.64(18) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C12 C33 C35 111.64(15) . . ?
C12 C33 C34 109.85(16) . . ?
C35 C33 C34 110.78(17) . . ?
C12 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C21 C22 C23 121.15(18) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C49 C48 C47 116.51(18) . . ?
C49 C48 C53 121.36(18) . . ?
C47 C48 C53 122.09(17) . . ?
C9 C10 C11 119.91(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C39 C38 C37 120.70(18) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C59 C61 111.98(17) . . ?
C37 C59 C60 110.92(17) . . ?
C61 C59 C60 110.86(18) . . ?
C37 C59 H59 107.6 . . ?
C61 C59 H59 107.6 . . ?
C60 C59 H59 107.6 . . ?
C44 C43 N42 106.72(16) . . ?
C44 C43 H43 126.6 . . ?
N42 C43 H43 126.6 . . ?
C21 C20 C19 120.90(18) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C41 C62 C64 110.90(16) . . ?
C41 C62 C63 110.70(17) . . ?
C64 C62 C63 110.66(17) . . ?
C41 C62 H62 108.2 . . ?
C64 C62 H62 108.2 . . ?
C63 C62 H62 108.2 . . ?
C50 C49 C48 121.06(19) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C43 C44 N45 106.72(17) . . ?
C43 C44 H44 126.6 . . ?
N45 C44 H44 126.6 . . ?
C8 C30 C31 111.09(17) . . ?
C8 C30 C32 111.44(17) . . ?
C31 C30 C32 111.0(2) . . ?
C8 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C19 C24 C25 109.70(17) . . ?
C19 C24 C26 112.21(18) . . ?
C25 C24 C26 110.95(19) . . ?
C19 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C23 C27 C28 113.12(19) . . ?
C23 C27 C29 110.36(17) . . ?
C28 C27 C29 109.38(18) . . ?
C23 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C49 C50 C51 120.93(19) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C48 C53 C55 113.71(19) . . ?
C48 C53 C54 110.25(18) . . ?
C55 C53 C54 110.8(2) . . ?
C48 C53 H53 107.3 . . ?
C55 C53 H53 107.3 . . ?
C54 C53 H53 107.3 . . ?
C52 C56 C58 111.59(18) . . ?
C52 C56 C57 112.22(18) . . ?
C58 C56 C57 110.05(19) . . ?
C52 C56 H56 107.6 . . ?
C58 C56 H56 107.6 . . ?
C57 C56 H56 107.6 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 C1 2.0337(18) . ?
Ga1 Cl1 2.1956(5) . ?
Ga1 Cl2 2.2165(5) . ?
Ga1 H1 1.61(2) . ?
C1 N42 1.342(2) . ?
C1 N45 1.351(2) . ?
Ga2 C17 2.0339(18) . ?
Ga2 Cl6 2.1929(5) . ?
Ga2 Cl3 2.2191(5) . ?
Ga2 H2 1.78(2) . ?
N13 C17 1.347(2) . ?
N13 C14 1.389(2) . ?
N13 C7 1.451(2) . ?
N16 C17 1.354(2) . ?
N16 C15 1.383(2) . ?
N16 C18 1.453(2) . ?
N42 C43 1.385(2) . ?
N42 C36 1.450(2) . ?
N45 C44 1.379(2) . ?
N45 C47 1.447(2) . ?
C12 C11 1.393(3) . ?
C12 C7 1.395(3) . ?
C12 C33 1.521(3) . ?
C7 C8 1.403(3) . ?
C36 C41 1.396(3) . ?
C36 C37 1.399(3) . ?
C14 C15 1.350(3) . ?
C14 H14 0.9300 . ?
C41 C40 1.397(3) . ?
C41 C62 1.518(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.519(3) . ?
C37 C38 1.403(3) . ?
C37 C59 1.519(3) . ?
C23 C22 1.398(3) . ?
C23 C27 1.522(3) . ?
C40 C39 1.383(3) . ?
C40 H40 0.9300 . ?
C51 C50 1.385(3) . ?
C51 C52 1.397(3) . ?
C51 H51 0.9300 . ?
C11 C10 1.388(3) . ?
C11 H11 0.9300 . ?
C8 C9 1.393(3) . ?
C8 C30 1.519(3) . ?
C47 C52 1.397(3) . ?
C47 C48 1.404(3) . ?
C52 C56 1.520(3) . ?
C15 H15 0.9300 . ?
C21 C22 1.378(3) . ?
C21 C20 1.387(3) . ?
C21 H21 0.9300 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C39 C38 1.381(3) . ?
C39 H39 0.9300 . ?
C33 C35 1.525(3) . ?
C33 C34 1.532(3) . ?
C33 H33 0.9800 . ?
C22 H22 0.9300 . ?
C48 C49 1.397(3) . ?
C48 C53 1.519(3) . ?
C10 H10 0.9300 . ?
C38 H38 0.9300 . ?
C59 C61 1.521(3) . ?
C59 C60 1.525(3) . ?
C59 H59 0.9800 . ?
C43 C44 1.346(3) . ?
C43 H43 0.9300 . ?
C20 H20 0.9300 . ?
C62 C64 1.528(3) . ?
C62 C63 1.534(3) . ?
C62 H62 0.9800 . ?
C49 C50 1.380(3) . ?
C49 H49 0.9300 . ?
C44 H44 0.9300 . ?
C30 C31 1.524(3) . ?
C30 C32 1.526(3) . ?
C30 H30 0.9800 . ?
C24 C25 1.527(3) . ?
C24 C26 1.530(3) . ?
C24 H24 0.9800 . ?
C27 C28 1.526(3) . ?
C27 C29 1.536(3) . ?
C27 H27 0.9800 . ?
C50 H50 0.9300 . ?
C53 C55 1.520(3) . ?
C53 C54 1.531(3) . ?
C53 H53 0.9800 . ?
C56 C58 1.532(3) . ?
C56 C57 1.533(3) . ?
C56 H56 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N45 C1 N42 C43 -0.6(2) . . . . ?
Ga1 C1 N42 C43 -178.60(14) . . . . ?
N45 C1 N42 C36 -174.77(16) . . . . ?
Ga1 C1 N42 C36 7.2(3) . . . . ?
N42 C1 N45 C44 0.8(2) . . . . ?
Ga1 C1 N45 C44 179.10(14) . . . . ?
N42 C1 N45 C47 176.61(16) . . . . ?
Ga1 C1 N45 C47 -5.1(3) . . . . ?
C14 N13 C17 N16 0.5(2) . . . . ?
C7 N13 C17 N16 -176.32(16) . . . . ?
C14 N13 C17 Ga2 -176.38(14) . . . . ?
C7 N13 C17 Ga2 6.8(3) . . . . ?
C15 N16 C17 N13 -0.9(2) . . . . ?
C18 N16 C17 N13 176.26(16) . . . . ?
C15 N16 C17 Ga2 176.27(13) . . . . ?
C18 N16 C17 Ga2 -6.5(3) . . . . ?
C11 C12 C7 C8 2.7(3) . . . . ?
C33 C12 C7 C8 -175.19(17) . . . . ?
C11 C12 C7 N13 -174.04(16) . . . . ?
C33 C12 C7 N13 8.1(3) . . . . ?
C17 N13 C7 C12 -106.4(2) . . . . ?
C14 N13 C7 C12 77.1(2) . . . . ?
C17 N13 C7 C8 76.7(2) . . . . ?
C14 N13 C7 C8 -99.8(2) . . . . ?
C1 N42 C36 C41 -89.9(2) . . . . ?
C43 N42 C36 C41 96.5(2) . . . . ?
C1 N42 C36 C37 92.4(2) . . . . ?
C43 N42 C36 C37 -81.2(2) . . . . ?
C17 N13 C14 C15 0.1(2) . . . . ?
C7 N13 C14 C15 177.17(16) . . . . ?
C37 C36 C41 C40 1.7(3) . . . . ?
N42 C36 C41 C40 -175.81(16) . . . . ?
C37 C36 C41 C62 -178.66(17) . . . . ?
N42 C36 C41 C62 3.8(3) . . . . ?
C17 N16 C18 C19 93.6(2) . . . . ?
C15 N16 C18 C19 -89.5(2) . . . . ?
C17 N16 C18 C23 -89.9(2) . . . . ?
C15 N16 C18 C23 87.0(2) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
N16 C18 C19 C20 177.72(16) . . . . ?
C23 C18 C19 C24 -174.82(18) . . . . ?
N16 C18 C19 C24 1.5(3) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
N42 C36 C37 C38 176.73(15) . . . . ?
C41 C36 C37 C59 177.44(17) . . . . ?
N42 C36 C37 C59 -5.0(2) . . . . ?
C19 C18 C23 C22 -1.3(3) . . . . ?
N16 C18 C23 C22 -177.58(16) . . . . ?
C19 C18 C23 C27 175.41(18) . . . . ?
N16 C18 C23 C27 -0.9(3) . . . . ?
C36 C41 C40 C39 -1.3(3) . . . . ?
C62 C41 C40 C39 179.06(17) . . . . ?
C7 C12 C11 C10 -0.1(3) . . . . ?
C33 C12 C11 C10 177.87(17) . . . . ?
C12 C7 C8 C9 -3.4(3) . . . . ?
N13 C7 C8 C9 173.30(16) . . . . ?
C12 C7 C8 C30 176.54(17) . . . . ?
N13 C7 C8 C30 -6.7(3) . . . . ?
C1 N45 C47 C52 102.9(2) . . . . ?
C44 N45 C47 C52 -81.8(2) . . . . ?
C1 N45 C47 C48 -80.6(2) . . . . ?
C44 N45 C47 C48 94.7(2) . . . . ?
C48 C47 C52 C51 -1.2(3) . . . . ?
N45 C47 C52 C51 175.05(16) . . . . ?
C48 C47 C52 C56 179.02(18) . . . . ?
N45 C47 C52 C56 -4.7(3) . . . . ?
C50 C51 C52 C47 0.4(3) . . . . ?
C50 C51 C52 C56 -179.86(19) . . . . ?
N13 C14 C15 N16 -0.6(2) . . . . ?
C17 N16 C15 C14 1.0(2) . . . . ?
C18 N16 C15 C14 -176.32(17) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
C30 C8 C9 C10 -178.36(18) . . . . ?
C41 C40 C39 C38 0.0(3) . . . . ?
C11 C12 C33 C35 56.4(2) . . . . ?
C7 C12 C33 C35 -125.77(19) . . . . ?
C11 C12 C33 C34 -66.9(2) . . . . ?
C7 C12 C33 C34 110.9(2) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C18 C23 C22 C21 0.2(3) . . . . ?
C27 C23 C22 C21 -176.56(19) . . . . ?
C52 C47 C48 C49 0.8(3) . . . . ?
N45 C47 C48 C49 -175.47(17) . . . . ?
C52 C47 C48 C53 178.78(18) . . . . ?
N45 C47 C48 C53 2.5(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C12 C11 C10 C9 -1.6(3) . . . . ?
C40 C39 C38 C37 0.9(3) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C59 C37 C38 C39 -178.82(17) . . . . ?
C36 C37 C59 C61 132.2(2) . . . . ?
C38 C37 C59 C61 -49.6(2) . . . . ?
C36 C37 C59 C60 -103.4(2) . . . . ?
C38 C37 C59 C60 74.8(2) . . . . ?
C1 N42 C43 C44 0.1(2) . . . . ?
C36 N42 C43 C44 174.66(17) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C24 C19 C20 C21 175.92(18) . . . . ?
C36 C41 C62 C64 123.72(19) . . . . ?
C40 C41 C62 C64 -56.6(2) . . . . ?
C36 C41 C62 C63 -113.0(2) . . . . ?
C40 C41 C62 C63 66.6(2) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C53 C48 C49 C50 -177.55(19) . . . . ?
N42 C43 C44 N45 0.4(2) . . . . ?
C1 N45 C44 C43 -0.8(2) . . . . ?
C47 N45 C44 C43 -176.72(18) . . . . ?
C9 C8 C30 C31 -78.7(3) . . . . ?
C7 C8 C30 C31 101.3(2) . . . . ?
C9 C8 C30 C32 45.7(2) . . . . ?
C7 C8 C30 C32 -134.29(19) . . . . ?
C18 C19 C24 C25 104.3(2) . . . . ?
C20 C19 C24 C25 -71.9(2) . . . . ?
C18 C19 C24 C26 -131.9(2) . . . . ?
C20 C19 C24 C26 52.0(3) . . . . ?
C22 C23 C27 C28 -33.8(3) . . . . ?
C18 C23 C27 C28 149.58(19) . . . . ?
C22 C23 C27 C29 89.1(2) . . . . ?
C18 C23 C27 C29 -87.5(2) . . . . ?
C48 C49 C50 C51 -1.2(3) . . . . ?
C52 C51 C50 C49 0.8(3) . . . . ?
C49 C48 C53 C55 -34.4(3) . . . . ?
C47 C48 C53 C55 147.7(2) . . . . ?
C49 C48 C53 C54 90.7(3) . . . . ?
C47 C48 C53 C54 -87.2(3) . . . . ?
C47 C52 C56 C58 93.2(2) . . . . ?
C51 C52 C56 C58 -86.5(2) . . . . ?
C47 C52 C56 C57 -142.71(19) . . . . ?
C51 C52 C56 C57 37.5(3) . . . . ?
