#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:49:46 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126686.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_7126686
loop_
_publ_author_name
'Blundell, Toby J.'
'Taylor, Laurence J.'
'Valentine, Andrew J.'
'Lewis, William'
'Blake, Alexander J.'
'McMaster, Jonathan'
'Kays, Deborah L.'
_publ_section_title
;
 A transition metal-gallium cluster formed via insertion of
 "GaI".
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8139
_journal_page_last               8142
_journal_paper_doi               10.1039/d0cc03559a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C56 H66 Ga, C6 D6, Ga I4'
_chemical_formula_sum            'C62 H66 D6 Ga2 I4'
_chemical_formula_weight         1470.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.962(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2172(2)
_cell_length_b                   30.7592(5)
_cell_length_c                   16.4155(3)
_cell_measurement_reflns_used    17430
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.5620
_cell_measurement_theta_min      2.8680
_cell_volume                     5798.18(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1224880000
_diffrn_orient_matrix_UB_12      -0.0176670000
_diffrn_orient_matrix_UB_13      -0.0119051000
_diffrn_orient_matrix_UB_21      -0.0055462000
_diffrn_orient_matrix_UB_22      -0.0210205000
_diffrn_orient_matrix_UB_23      -0.0865362000
_diffrn_orient_matrix_UB_31      0.0544603000
_diffrn_orient_matrix_UB_32      -0.0418752000
_diffrn_orient_matrix_UB_33      0.0483928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42377
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.962
_diffrn_reflns_theta_min         2.873
_diffrn_source                   'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.130
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       needle
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.1436
_exptl_crystal_size_mid          0.0417
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11626
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0352
_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)+(0.0455P)²+8.9308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9788
_reflns_number_total             11626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03559a2.cif
_cod_data_source_block           gatblc
_cod_depositor_comments
'Adding full bibliography for 7126685--7126689.cif.'
_cod_database_code               7126686
_nottingham_internal_coll_name   GATBLC
_nottingham_internal_coll_number 12405
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '20.0000, 80.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxtb
_nottingham_internal_coll_date   28/04/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_process_date 29/04/2013
_nottingham_internal_process_user pcxtb
_nottingham_internal_solution_date 19/05/2014
_nottingham_internal_solution_user pcxtb
_nottingham_internal_refinement_date 19/05/2014
_nottingham_internal_refinement_user pcxtb
_nottingham_internal_validation_date 29/5/20914
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 29/5/2014
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C62 H72 Ga2 I4'
_chemical_oxdiff_usercomment
'GATBLC #12405 MOUNTED IN FOMBLIN ON A MICROMOUNT FOR TB/DLK'
_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.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C57 \\sim C59-C58 \\sim C60-C59 \\sim C61-C60 \\sim C62-C57 \\sim C62-C61
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C31(H31), C32(H32), C33(H33), C57(D57), C58(D58),
 C59(D59), C60(D60), C61(D61), C62(D62)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C)
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
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'
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 0.17070(4) 0.66289(2) 0.77554(3) 0.02413(11) Uani 1 1 d . . . . .
C1 C 0.0343(3) 0.65864(13) 0.6737(3) 0.0233(8) Uani 1 1 d . . . . .
C2 C 0.0739(3) 0.65178(13) 0.6042(3) 0.0233(8) Uani 1 1 d . . . . .
C3 C -0.0053(4) 0.64887(14) 0.5204(3) 0.0265(9) Uani 1 1 d . . . . .
H3 H 0.0209 0.6446 0.4727 0.032 Uiso 1 1 calc R . . . .
C4 C -0.1242(4) 0.65229(14) 0.5075(3) 0.0287(9) Uani 1 1 d . . . . .
H4 H -0.1794 0.6508 0.4504 0.034 Uiso 1 1 calc R . . . .
C5 C -0.1622(4) 0.65789(14) 0.5774(3) 0.0276(9) Uani 1 1 d . . . . .
H5 H -0.2434 0.6596 0.5673 0.033 Uiso 1 1 calc R . . . .
C6 C -0.0848(4) 0.66104(13) 0.6616(3) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.2027(3) 0.64587(14) 0.6252(3) 0.0240(8) Uani 1 1 d . . . . .
C8 C 0.2719(4) 0.68131(14) 0.6185(3) 0.0264(8) Uani 1 1 d . . . . .
C9 C 0.3899(4) 0.67448(15) 0.6309(3) 0.0284(9) Uani 1 1 d . . . . .
C10 C 0.4379(4) 0.63250(16) 0.6492(3) 0.0293(9) Uani 1 1 d . . . . .
C11 C 0.3671(4) 0.59671(15) 0.6530(3) 0.0276(9) Uani 1 1 d . . . . .
C12 C 0.2491(4) 0.60367(14) 0.6435(3) 0.0263(8) Uani 1 1 d . . . . .
C13 C 0.2140(4) 0.72478(15) 0.5893(3) 0.0327(10) Uani 1 1 d . . . . .
H13A H 0.1435 0.7269 0.6048 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.1932 0.7274 0.5263 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.2679 0.7482 0.6178 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.4659(4) 0.71105(18) 0.6182(4) 0.0415(12) Uani 1 1 d . . . . .
H14A H 0.5244 0.7187 0.6741 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.4174 0.7365 0.5940 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.5051 0.7016 0.5781 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.5651(4) 0.62587(18) 0.6595(4) 0.0416(12) Uani 1 1 d . . . . .
H15A H 0.5732 0.6245 0.6022 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.5931 0.5987 0.6907 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.6113 0.6502 0.6923 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.4089(4) 0.55024(16) 0.6587(3) 0.0365(10) Uani 1 1 d . . . . .
H16A H 0.3668 0.5351 0.6046 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.3945 0.5356 0.7071 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.4925 0.5499 0.6681 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.1736(4) 0.56524(16) 0.6452(3) 0.0356(10) Uani 1 1 d . . . . .
H17A H 0.1714 0.5451 0.5983 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.0945 0.5753 0.6373 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.2057 0.5503 0.7010 0.053 Uiso 1 1 calc GR . . . .
C18 C -0.1278(3) 0.66424(14) 0.7370(3) 0.0230(8) Uani 1 1 d . . . . .
C19 C -0.1186(3) 0.62715(14) 0.7887(3) 0.0259(8) Uani 1 1 d . . . . .
C20 C -0.1550(4) 0.62996(15) 0.8617(3) 0.0277(9) Uani 1 1 d . . . . .
C21 C -0.2025(4) 0.66856(15) 0.8785(3) 0.0278(9) Uani 1 1 d . . . . .
C22 C -0.2189(4) 0.70441(15) 0.8226(3) 0.0281(9) Uani 1 1 d . . . . .
C23 C -0.1792(4) 0.70258(14) 0.7517(3) 0.0277(9) Uani 1 1 d . . . . .
C24 C -0.0788(4) 0.58405(15) 0.7632(3) 0.0332(10) Uani 1 1 d . . . . .
H24A H -0.0008 0.5771 0.8034 0.050 Uiso 1 1 calc GR . . . .
H24B H -0.0767 0.5862 0.7042 0.050 Uiso 1 1 calc GR . . . .
H24C H -0.1332 0.5611 0.7655 0.050 Uiso 1 1 calc GR . . . .
C25 C -0.1437(4) 0.59096(16) 0.9201(3) 0.0347(10) Uani 1 1 d . . . . .
H25A H -0.1006 0.5992 0.9802 0.052 Uiso 1 1 calc GR . . . .
H25B H -0.1018 0.5677 0.9024 0.052 Uiso 1 1 calc GR . . . .
H25C H -0.2214 0.5806 0.9157 0.052 Uiso 1 1 calc GR . . . .
C26 C -0.2395(4) 0.67262(17) 0.9575(3) 0.0360(10) Uani 1 1 d . . . . .
H26A H -0.3229 0.6792 0.9390 0.054 Uiso 1 1 calc GR . . . .
H26B H -0.1954 0.6961 0.9947 0.054 Uiso 1 1 calc GR . . . .
H26C H -0.2240 0.6452 0.9898 0.054 Uiso 1 1 calc GR . . . .
C27 C -0.2824(4) 0.74400(16) 0.8396(3) 0.0384(11) Uani 1 1 d . . . . .
H27A H -0.2348 0.7579 0.8939 0.058 Uiso 1 1 calc GR . . . .
H27B H -0.3570 0.7350 0.8442 0.058 Uiso 1 1 calc GR . . . .
H27C H -0.2964 0.7647 0.7918 0.058 Uiso 1 1 calc GR . . . .
C28 C -0.1918(4) 0.74096(16) 0.6904(3) 0.0343(10) Uani 1 1 d . . . . .
H28A H -0.2642 0.7380 0.6410 0.051 Uiso 1 1 calc GR . . . .
H28B H -0.1255 0.7415 0.6697 0.051 Uiso 1 1 calc GR . . . .
H28C H -0.1937 0.7681 0.7213 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.3003(3) 0.67287(14) 0.8800(3) 0.0233(8) Uani 1 1 d . . . . .
C30 C 0.3689(3) 0.63946(14) 0.9299(3) 0.0233(8) Uani 1 1 d . . . . .
C31 C 0.4617(4) 0.65078(14) 1.0040(3) 0.0297(9) Uani 1 1 d . . . . .
H31 H 0.5098 0.6285 1.0381 0.036 Uiso 1 1 calc R . . . .
C32 C 0.4853(4) 0.69384(15) 1.0288(3) 0.0332(10) Uani 1 1 d . . . . .
H32 H 0.5498 0.7009 1.0789 0.040 Uiso 1 1 calc R . . . .
C33 C 0.4145(4) 0.72656(15) 0.9803(3) 0.0315(9) Uani 1 1 d . . . . .
H33 H 0.4294 0.7560 0.9980 0.038 Uiso 1 1 calc R . . . .
C34 C 0.3212(4) 0.71622(14) 0.9055(3) 0.0259(8) Uani 1 1 d . . . . .
C35 C 0.3437(4) 0.59200(14) 0.9123(3) 0.0242(8) Uani 1 1 d . . . . .
C36 C 0.2522(4) 0.57350(14) 0.9333(3) 0.0246(8) Uani 1 1 d . . . . .
C37 C 0.2349(4) 0.52809(14) 0.9252(3) 0.0272(9) Uani 1 1 d . . . . .
C38 C 0.3151(4) 0.50220(14) 0.9027(3) 0.0296(9) Uani 1 1 d . . . . .
C39 C 0.4094(4) 0.52143(15) 0.8850(3) 0.0301(9) Uani 1 1 d . . . . .
C40 C 0.4218(3) 0.56650(15) 0.8875(3) 0.0264(8) Uani 1 1 d . . . . .
C41 C 0.1788(4) 0.60102(15) 0.9719(3) 0.0323(10) Uani 1 1 d . . . . .
H41A H 0.1644 0.5848 1.0186 0.048 Uiso 1 1 calc GR . . . .
H41B H 0.1044 0.6080 0.9268 0.048 Uiso 1 1 calc GR . . . .
H41C H 0.2204 0.6280 0.9951 0.048 Uiso 1 1 calc GR . . . .
C42 C 0.1354(4) 0.50756(16) 0.9457(3) 0.0371(10) Uani 1 1 d . . . . .
H42A H 0.1615 0.4994 1.0071 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.1090 0.4816 0.9098 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.0710 0.5284 0.9335 0.056 Uiso 1 1 calc GR . . . .
C43 C 0.3073(5) 0.45354(16) 0.9019(4) 0.0407(11) Uani 1 1 d . . . . .
H43A H 0.2389 0.4446 0.9161 0.061 Uiso 1 1 calc GR . . . .
H43B H 0.3777 0.4415 0.9449 0.061 Uiso 1 1 calc GR . . . .
H43C H 0.3002 0.4427 0.8442 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.4981(4) 0.49206(17) 0.8667(3) 0.0397(11) Uani 1 1 d . . . . .
H44A H 0.4599 0.4752 0.8139 0.060 Uiso 1 1 calc GR . . . .
H44B H 0.5313 0.4722 0.9155 0.060 Uiso 1 1 calc GR . . . .
H44C H 0.5602 0.5098 0.8587 0.060 Uiso 1 1 calc GR . . . .
C45 C 0.5215(4) 0.58862(17) 0.8681(3) 0.0350(10) Uani 1 1 d . . . . .
H45A H 0.5394 0.5724 0.8228 0.052 Uiso 1 1 calc GR . . . .
H45B H 0.5904 0.5893 0.9208 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.4989 0.6184 0.8482 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.2440(4) 0.75198(13) 0.8561(3) 0.0248(8) Uani 1 1 d . . . . .
C47 C 0.2815(4) 0.77858(14) 0.8018(3) 0.0258(8) Uani 1 1 d . . . . .
C48 C 0.2123(4) 0.81401(14) 0.7598(3) 0.0289(9) Uani 1 1 d . . . . .
C49 C 0.1083(4) 0.82331(14) 0.7765(3) 0.0296(9) Uani 1 1 d . . . . .
C50 C 0.0752(4) 0.79715(16) 0.8340(3) 0.0321(10) Uani 1 1 d . . . . .
C51 C 0.1411(4) 0.76103(15) 0.8733(3) 0.0290(9) Uani 1 1 d . . . . .
C52 C 0.4001(4) 0.77058(17) 0.7936(3) 0.0352(10) Uani 1 1 d . . . . .
H52A H 0.4135 0.7392 0.7923 0.053 Uiso 1 1 calc GR . . . .
H52B H 0.4607 0.7835 0.8433 0.053 Uiso 1 1 calc GR . . . .
H52C H 0.4024 0.7839 0.7400 0.053 Uiso 1 1 calc GR . . . .
C53 C 0.2533(4) 0.84296(16) 0.7010(3) 0.0370(11) Uani 1 1 d . . . . .
H53A H 0.3190 0.8607 0.7362 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.1894 0.8620 0.6675 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.2780 0.8249 0.6612 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.0324(5) 0.86128(17) 0.7328(3) 0.0423(12) Uani 1 1 d . . . . .
H54A H -0.0300 0.8511 0.6810 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.0796 0.8830 0.7162 0.064 Uiso 1 1 calc GR . . . .
H54C H -0.0018 0.8744 0.7730 0.064 Uiso 1 1 calc GR . . . .
C55 C -0.0282(4) 0.8100(2) 0.8582(4) 0.0474(13) Uani 1 1 d . . . . .
H55A H -0.0912 0.8199 0.8064 0.071 Uiso 1 1 calc GR . . . .
H55B H -0.0062 0.8337 0.9007 0.071 Uiso 1 1 calc GR . . . .
H55C H -0.0547 0.7850 0.8834 0.071 Uiso 1 1 calc GR . . . .
C56 C 0.1069(4) 0.73375(18) 0.9378(3) 0.0378(11) Uani 1 1 d . . . . .
H56A H 0.0987 0.7525 0.9836 0.057 Uiso 1 1 calc GR . . . .
H56B H 0.1672 0.7119 0.9635 0.057 Uiso 1 1 calc GR . . . .
H56C H 0.0326 0.7192 0.9080 0.057 Uiso 1 1 calc GR . . . .
C57 C 0.2164(7) 0.4716(2) 0.4575(4) 0.075(2) Uani 1 1 d . . . . .
D57 D 0.1514 0.4833 0.4127 0.090 Uiso 1 1 calc R . . . .
C58 C 0.2035(6) 0.4562(2) 0.5323(5) 0.0629(18) Uani 1 1 d . . . . .
D58 D 0.1294 0.4568 0.5392 0.076 Uiso 1 1 calc R . . . .
C59 C 0.2987(5) 0.4399(2) 0.5969(4) 0.0554(15) Uani 1 1 d . . . . .
D59 D 0.2904 0.4293 0.6488 0.066 Uiso 1 1 calc R . . . .
C60 C 0.4050(5) 0.4390(2) 0.5871(4) 0.0545(15) Uani 1 1 d . . . . .
D60 D 0.4704 0.4280 0.6325 0.065 Uiso 1 1 calc R . . . .
C61 C 0.4183(7) 0.4536(2) 0.5129(4) 0.0634(18) Uani 1 1 d . . . . .
D61 D 0.4924 0.4524 0.5061 0.076 Uiso 1 1 calc R . . . .
C62 C 0.3235(8) 0.4701(2) 0.4477(4) 0.079(3) Uani 1 1 d . . . . .
D62 D 0.3323 0.4805 0.3958 0.095 Uiso 1 1 calc R . . . .
I1 I 0.06910(3) 0.65050(2) 0.16047(2) 0.04005(9) Uani 1 1 d . . . . .
I2 I -0.03266(3) 0.54891(2) 0.29324(3) 0.04923(10) Uani 1 1 d . . . . .
I3 I 0.25737(3) 0.53683(2) 0.21551(2) 0.04394(9) Uani 1 1 d . . . . .
I4 I 0.25810(3) 0.61944(2) 0.41799(2) 0.04156(9) Uani 1 1 d . . . . .
Ga2 Ga 0.13756(5) 0.58902(2) 0.27163(4) 0.02985(12) 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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -18 5 0.0210 -0.0046 -17.9992 5.0051 0.2590 -0.0547 0.9957
0 18 -5 0.0163 0.0046 17.9992 -5.0051 -0.2590 0.0547 -0.9957
-8 -2 2 0.0541 -8.0004 -1.9986 1.9972 0.9915 -0.0864 -0.2554
8 1 -2 0.0831 8.0002 0.9983 -1.9969 -0.9738 0.1075 0.2973
0 11 8 0.0119 -0.0003 11.0102 7.9970 -0.2897 -0.9235 -0.0741
0 -12 -8 0.0174 0.0001 -12.0104 -7.9968 0.3074 0.9445 0.1160
7 10 -4 0.0669 7.0025 9.9984 -3.9999 -0.9867 0.0971 -0.2309
4 -14 3 0.0518 3.9964 -14.0002 3.0057 -0.2780 0.0120 0.9494
-4 -15 5 0.0372 -4.0038 -14.9985 5.0026 0.6958 -0.0954 0.6521
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 C29 173.87(18) . . ?
C2 C1 Ga1 106.3(3) . . ?
C2 C1 C6 121.6(4) . . ?
C6 C1 Ga1 132.1(3) . . ?
C1 C2 C7 117.3(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 122.7(4) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C18 121.6(4) . . ?
C5 C6 C1 117.4(4) . . ?
C5 C6 C18 120.9(4) . . ?
C8 C7 C2 119.9(4) . . ?
C8 C7 C12 121.5(4) . . ?
C12 C7 C2 118.4(4) . . ?
C7 C8 C13 118.8(4) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 C13 121.7(4) . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 C14 121.1(4) . . ?
C10 C9 C14 118.6(4) . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 C15 118.9(4) . . ?
C11 C10 C15 120.6(4) . . ?
C10 C11 C16 122.7(4) . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 C16 117.5(4) . . ?
C7 C12 C11 119.0(4) . . ?
C7 C12 C17 121.5(4) . . ?
C11 C12 C17 119.2(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C6 117.8(4) . . ?
C23 C18 C6 120.1(4) . . ?
C23 C18 C19 122.0(4) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C24 120.6(4) . . ?
C20 C19 C24 120.6(4) . . ?
C19 C20 C25 120.1(4) . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 C25 120.4(4) . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 C26 120.4(4) . . ?
C22 C21 C26 118.4(4) . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 C27 118.6(4) . . ?
C23 C22 C27 121.7(4) . . ?
C18 C23 C22 118.6(4) . . ?
C18 C23 C28 119.4(4) . . ?
C22 C23 C28 121.9(4) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Ga1 123.5(3) . . ?
C34 C29 Ga1 115.6(3) . . ?
C34 C29 C30 120.9(4) . . ?
C29 C30 C35 124.0(4) . . ?
C31 C30 C29 118.3(4) . . ?
C31 C30 C35 117.6(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 119.5(4) . . ?
C29 C34 C46 121.6(4) . . ?
C33 C34 C46 118.9(4) . . ?
C36 C35 C30 118.5(4) . . ?
C36 C35 C40 121.7(4) . . ?
C40 C35 C30 119.1(4) . . ?
C35 C36 C37 119.1(4) . . ?
C35 C36 C41 120.7(4) . . ?
C37 C36 C41 120.0(4) . . ?
C36 C37 C42 120.0(4) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C42 120.6(4) . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 C43 121.4(4) . . ?
C39 C38 C43 118.0(4) . . ?
C38 C39 C44 118.7(4) . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 C44 121.3(4) . . ?
C35 C40 C45 119.0(4) . . ?
C39 C40 C35 119.2(4) . . ?
C39 C40 C45 121.7(4) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C34 119.5(4) . . ?
C47 C46 C51 121.5(4) . . ?
C51 C46 C34 118.6(4) . . ?
C46 C47 C48 119.5(4) . . ?
C46 C47 C52 119.4(4) . . ?
C48 C47 C52 120.9(4) . . ?
C47 C48 C49 119.3(4) . . ?
C47 C48 C53 119.5(4) . . ?
C49 C48 C53 121.1(4) . . ?
C48 C49 C54 120.7(4) . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 C54 119.5(4) . . ?
C49 C50 C55 119.3(4) . . ?
C51 C50 C49 121.0(4) . . ?
C51 C50 C55 119.6(5) . . ?
C46 C51 C56 120.6(4) . . ?
C50 C51 C46 118.7(4) . . ?
C50 C51 C56 120.6(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 D57 120.1 . . ?
C62 C57 D57 120.1 . . ?
C62 C57 C58 119.8(6) . . ?
C57 C58 D58 120.3 . . ?
C59 C58 C57 119.4(7) . . ?
C59 C58 D58 120.3 . . ?
C58 C59 D59 119.8 . . ?
C60 C59 C58 120.4(6) . . ?
C60 C59 D59 119.8 . . ?
C59 C60 D60 119.7 . . ?
C61 C60 C59 120.6(6) . . ?
C61 C60 D60 119.7 . . ?
C60 C61 D61 120.3 . . ?
C60 C61 C62 119.5(7) . . ?
C62 C61 D61 120.3 . . ?
C57 C62 C61 120.3(6) . . ?
C57 C62 D62 119.9 . . ?
C61 C62 D62 119.9 . . ?
I2 Ga2 I1 111.93(2) . . ?
I2 Ga2 I3 110.05(2) . . ?
I3 Ga2 I1 107.20(2) . . ?
I4 Ga2 I1 110.24(2) . . ?
I4 Ga2 I2 106.58(2) . . ?
I4 Ga2 I3 110.88(2) . . ?
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 1.920(4) . ?
Ga1 C29 1.920(4) . ?
C1 C2 1.399(6) . ?
C1 C6 1.401(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.502(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 C18 1.505(5) . ?
C7 C8 1.407(6) . ?
C7 C12 1.407(6) . ?
C8 C9 1.401(6) . ?
C8 C13 1.512(6) . ?
C9 C10 1.408(7) . ?
C9 C14 1.518(6) . ?
C10 C11 1.415(6) . ?
C10 C15 1.519(6) . ?
C11 C12 1.412(6) . ?
C11 C16 1.510(6) . ?
C12 C17 1.506(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(6) . ?
C18 C23 1.395(6) . ?
C19 C20 1.415(6) . ?
C19 C24 1.519(6) . ?
C20 C21 1.389(6) . ?
C20 C25 1.513(6) . ?
C21 C22 1.403(7) . ?
C21 C26 1.518(6) . ?
C22 C23 1.408(6) . ?
C22 C27 1.520(6) . ?
C23 C28 1.524(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.401(6) . ?
C29 C34 1.395(6) . ?
C30 C31 1.394(6) . ?
C30 C35 1.499(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(6) . ?
C34 C46 1.495(6) . ?
C35 C36 1.398(6) . ?
C35 C40 1.398(6) . ?
C36 C37 1.412(6) . ?
C36 C41 1.520(6) . ?
C37 C38 1.406(6) . ?
C37 C42 1.506(6) . ?
C38 C39 1.410(7) . ?
C38 C43 1.499(6) . ?
C39 C40 1.394(7) . ?
C39 C44 1.518(6) . ?
C40 C45 1.521(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.398(6) . ?
C46 C51 1.406(6) . ?
C47 C48 1.407(6) . ?
C47 C52 1.520(6) . ?
C48 C49 1.418(6) . ?
C48 C53 1.518(6) . ?
C49 C50 1.401(7) . ?
C49 C54 1.511(6) . ?
C50 C51 1.395(6) . ?
C50 C55 1.501(6) . ?
C51 C56 1.518(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 D57 0.9500 . ?
C57 C58 1.374(9) . ?
C57 C62 1.371(9) . ?
C58 D58 0.9500 . ?
C58 C59 1.373(8) . ?
C59 D59 0.9500 . ?
C59 C60 1.362(8) . ?
C60 D60 0.9500 . ?
C60 C61 1.358(8) . ?
C61 D61 0.9500 . ?
C61 C62 1.377(9) . ?
C62 D62 0.9500 . ?
I1 Ga2 2.5620(7) . ?
I2 Ga2 2.5449(6) . ?
I3 Ga2 2.5472(6) . ?
I4 Ga2 2.5301(6) . ?
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
Ga1 C1 C2 C3 -177.7(3) . . . . ?
Ga1 C1 C2 C7 4.9(5) . . . . ?
Ga1 C1 C6 C5 178.1(3) . . . . ?
Ga1 C1 C6 C18 -5.5(6) . . . . ?
Ga1 C29 C30 C31 179.2(3) . . . . ?
Ga1 C29 C30 C35 -5.3(6) . . . . ?
Ga1 C29 C34 C33 -179.5(3) . . . . ?
Ga1 C29 C34 C46 2.5(5) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C1 C2 C7 C8 -97.7(5) . . . . ?
C1 C2 C7 C12 88.2(5) . . . . ?
C1 C6 C18 C19 -71.6(5) . . . . ?
C1 C6 C18 C23 110.9(5) . . . . ?
C2 C1 C6 C5 -2.2(6) . . . . ?
C2 C1 C6 C18 174.2(4) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C2 C7 C8 C9 -174.5(4) . . . . ?
C2 C7 C8 C13 -0.5(6) . . . . ?
C2 C7 C12 C11 172.5(4) . . . . ?
C2 C7 C12 C17 -2.1(6) . . . . ?
C3 C2 C7 C8 85.0(5) . . . . ?
C3 C2 C7 C12 -89.1(5) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C18 -176.1(4) . . . . ?
C5 C6 C18 C19 104.8(5) . . . . ?
C5 C6 C18 C23 -72.7(5) . . . . ?
C6 C1 C2 C3 2.5(6) . . . . ?
C6 C1 C2 C7 -174.8(4) . . . . ?
C6 C18 C19 C20 177.9(4) . . . . ?
C6 C18 C19 C24 -6.6(6) . . . . ?
C6 C18 C23 C22 179.7(4) . . . . ?
C6 C18 C23 C28 0.4(6) . . . . ?
C7 C2 C3 C4 176.3(4) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C7 C8 C9 C14 175.7(4) . . . . ?
C8 C7 C12 C11 -1.6(6) . . . . ?
C8 C7 C12 C17 -176.1(4) . . . . ?
C8 C9 C10 C11 1.6(6) . . . . ?
C8 C9 C10 C15 178.1(4) . . . . ?
C9 C10 C11 C12 -3.7(6) . . . . ?
C9 C10 C11 C16 170.4(4) . . . . ?
C10 C11 C12 C7 3.7(6) . . . . ?
C10 C11 C12 C17 178.3(4) . . . . ?
C12 C7 C8 C9 -0.5(6) . . . . ?
C12 C7 C8 C13 173.5(4) . . . . ?
C13 C8 C9 C10 -173.3(4) . . . . ?
C13 C8 C9 C14 1.9(6) . . . . ?
C14 C9 C10 C11 -173.7(4) . . . . ?
C14 C9 C10 C15 2.8(6) . . . . ?
C15 C10 C11 C12 179.9(4) . . . . ?
C15 C10 C11 C16 -6.0(7) . . . . ?
C16 C11 C12 C7 -170.8(4) . . . . ?
C16 C11 C12 C17 3.9(6) . . . . ?
C18 C19 C20 C21 2.3(6) . . . . ?
C18 C19 C20 C25 -178.5(4) . . . . ?
C19 C18 C23 C22 2.4(6) . . . . ?
C19 C18 C23 C28 -177.0(4) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C19 C20 C21 C26 -178.5(4) . . . . ?
C20 C21 C22 C23 -4.7(6) . . . . ?
C20 C21 C22 C27 173.9(4) . . . . ?
C21 C22 C23 C18 2.3(6) . . . . ?
C21 C22 C23 C28 -178.3(4) . . . . ?
C23 C18 C19 C20 -4.6(6) . . . . ?
C23 C18 C19 C24 170.9(4) . . . . ?
C24 C19 C20 C21 -173.3(4) . . . . ?
C24 C19 C20 C25 5.9(6) . . . . ?
C25 C20 C21 C22 -176.9(4) . . . . ?
C25 C20 C21 C26 2.2(6) . . . . ?
C26 C21 C22 C23 176.2(4) . . . . ?
C26 C21 C22 C27 -5.3(6) . . . . ?
C27 C22 C23 C18 -176.2(4) . . . . ?
C27 C22 C23 C28 3.2(7) . . . . ?
C29 C30 C31 C32 0.9(7) . . . . ?
C29 C30 C35 C36 -74.6(5) . . . . ?
C29 C30 C35 C40 114.4(5) . . . . ?
C29 C34 C46 C47 -103.8(5) . . . . ?
C29 C34 C46 C51 83.4(5) . . . . ?
C30 C29 C34 C33 2.3(6) . . . . ?
C30 C29 C34 C46 -175.8(4) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C30 C35 C36 C37 -173.7(4) . . . . ?
C30 C35 C36 C41 0.8(6) . . . . ?
C30 C35 C40 C39 169.5(4) . . . . ?
C30 C35 C40 C45 -7.6(6) . . . . ?
C31 C30 C35 C36 100.9(5) . . . . ?
C31 C30 C35 C40 -70.1(5) . . . . ?
C31 C32 C33 C34 -1.6(7) . . . . ?
C32 C33 C34 C29 -0.1(7) . . . . ?
C32 C33 C34 C46 178.0(4) . . . . ?
C33 C34 C46 C47 78.2(5) . . . . ?
C33 C34 C46 C51 -94.7(5) . . . . ?
C34 C29 C30 C31 -2.6(6) . . . . ?
C34 C29 C30 C35 172.8(4) . . . . ?
C34 C46 C47 C48 -175.8(4) . . . . ?
C34 C46 C47 C52 0.2(6) . . . . ?
C34 C46 C51 C50 173.5(4) . . . . ?
C34 C46 C51 C56 -2.6(6) . . . . ?
C35 C30 C31 C32 -174.8(4) . . . . ?
C35 C36 C37 C38 4.8(6) . . . . ?
C35 C36 C37 C42 -178.8(4) . . . . ?
C36 C35 C40 C39 -1.2(6) . . . . ?
C36 C35 C40 C45 -178.3(4) . . . . ?
C36 C37 C38 C39 -2.4(6) . . . . ?
C36 C37 C38 C43 173.9(4) . . . . ?
C37 C38 C39 C40 -1.8(7) . . . . ?
C37 C38 C39 C44 176.1(4) . . . . ?
C38 C39 C40 C35 3.6(6) . . . . ?
C38 C39 C40 C45 -179.5(4) . . . . ?
C40 C35 C36 C37 -3.0(6) . . . . ?
C40 C35 C36 C41 171.5(4) . . . . ?
C41 C36 C37 C38 -169.8(4) . . . . ?
C41 C36 C37 C42 6.7(6) . . . . ?
C42 C37 C38 C39 -178.9(4) . . . . ?
C42 C37 C38 C43 -2.5(7) . . . . ?
C43 C38 C39 C40 -178.2(4) . . . . ?
C43 C38 C39 C44 -0.3(6) . . . . ?
C44 C39 C40 C35 -174.3(4) . . . . ?
C44 C39 C40 C45 2.7(7) . . . . ?
C46 C47 C48 C49 2.9(6) . . . . ?
C46 C47 C48 C53 179.8(4) . . . . ?
C47 C46 C51 C50 0.8(6) . . . . ?
C47 C46 C51 C56 -175.3(4) . . . . ?
C47 C48 C49 C50 -0.3(6) . . . . ?
C47 C48 C49 C54 179.6(4) . . . . ?
C48 C49 C50 C51 -2.1(7) . . . . ?
C48 C49 C50 C55 173.6(4) . . . . ?
C49 C50 C51 C46 1.8(7) . . . . ?
C49 C50 C51 C56 177.9(4) . . . . ?
C51 C46 C47 C48 -3.2(6) . . . . ?
C51 C46 C47 C52 172.8(4) . . . . ?
C52 C47 C48 C49 -173.0(4) . . . . ?
C52 C47 C48 C53 3.9(6) . . . . ?
C53 C48 C49 C50 -177.2(4) . . . . ?
C53 C48 C49 C54 2.8(7) . . . . ?
C54 C49 C50 C51 178.0(4) . . . . ?
C54 C49 C50 C55 -6.3(7) . . . . ?
C55 C50 C51 C46 -173.9(4) . . . . ?
C55 C50 C51 C56 2.2(7) . . . . ?
C57 C58 C59 C60 -0.1(10) . . . . ?
C58 C57 C62 C61 -0.7(11) . . . . ?
C58 C59 C60 C61 -0.8(10) . . . . ?
C59 C60 C61 C62 0.9(11) . . . . ?
C60 C61 C62 C57 -0.2(11) . . . . ?
C62 C57 C58 C59 0.8(10) . . . . ?
