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

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

data_cotblb
_database_code_depnum_ccdc_archive 'CCDC 2004404'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;The University of Sydney
Australia
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_nottingham_internal_coll_name   COTBLB
_nottingham_internal_coll_number 11232
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 30
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   TB
_nottingham_internal_coll_date   05/03/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 06/03/2012
_nottingham_internal_process_user TB
_nottingham_internal_solution_date 18/12/2012
_nottingham_internal_solution_user TB
_nottingham_internal_refinement_date 18/12/2012
_nottingham_internal_refinement_user TB
_nottingham_internal_validation_date 29/5/2014
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 29/5/2014
_refine_special_details          
;
 ?
;
_audit_creation_date             2014-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H66 Co'
_chemical_formula_sum            'C56 H66 Co'
_chemical_formula_weight         798.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.579(7)
_cell_length_b                   14.548(6)
_cell_length_c                   17.555(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.350(8)
_cell_angle_gamma                90
_cell_volume                     4486(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.8877.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.012
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3324
_reflns_number_total             5057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_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)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0788P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1489
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Co1 Co 0.5000 0.25693(4) 0.2500 0.03296(17) Uani 1 2 d S T P . .
C1 C 0.39606(12) 0.24320(16) 0.20168(13) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.34257(13) 0.17323(17) 0.21317(14) 0.0289(5) Uani 1 1 d . . . . .
C3 C 0.27732(14) 0.16604(18) 0.16570(15) 0.0329(6) Uani 1 1 d . . . . .
H3 H 0.2426 0.1171 0.1729 0.039 Uiso 1 1 calc R . . . .
C4 C 0.26253(14) 0.22921(18) 0.10829(15) 0.0340(6) Uani 1 1 d . . . . .
H4 H 0.2182 0.2232 0.0759 0.041 Uiso 1 1 calc R . . . .
C5 C 0.31228(13) 0.30104(18) 0.09803(14) 0.0312(6) Uani 1 1 d . . . . .
H5 H 0.3016 0.3457 0.0596 0.037 Uiso 1 1 calc R . . . .
C6 C 0.37852(12) 0.30766(17) 0.14448(14) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.35231(13) 0.10839(17) 0.27896(13) 0.0277(5) Uani 1 1 d . . . . .
C8 C 0.33063(13) 0.13798(18) 0.35082(14) 0.0307(6) Uani 1 1 d . . . . .
C9 C 0.34229(14) 0.0791(2) 0.41372(15) 0.0364(6) Uani 1 1 d . . . . .
C10 C 0.36955(15) -0.0094(2) 0.40347(15) 0.0367(6) Uani 1 1 d . . . . .
C11 C 0.38648(14) -0.04113(18) 0.33081(15) 0.0354(6) Uani 1 1 d . . . . .
C12 C 0.37956(14) 0.01903(18) 0.26815(14) 0.0311(6) Uani 1 1 d . . . . .
C13 C 0.29225(15) 0.2303(2) 0.35770(17) 0.0421(7) Uani 1 1 d . . . . .
H13A H 0.3301 0.2793 0.3534 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.2688 0.2346 0.4073 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.2529 0.2369 0.3169 0.063 Uiso 1 1 calc GR . . . .
C14 C 0.32507(18) 0.1125(3) 0.49323(16) 0.0557(9) Uani 1 1 d . . . . .
H14A H 0.3176 0.1793 0.4923 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.3678 0.0973 0.5286 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.2788 0.0825 0.5101 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.38132(19) -0.0729(2) 0.47132(18) 0.0576(9) Uani 1 1 d . . . . .
H15A H 0.3870 -0.1363 0.4534 0.086 Uiso 1 1 calc GR . . . .
H15B H 0.3372 -0.0690 0.5036 0.086 Uiso 1 1 calc GR . . . .
H15C H 0.4273 -0.0546 0.5009 0.086 Uiso 1 1 calc GR . . . .
C16 C 0.41172(19) -0.1389(2) 0.3200(2) 0.0524(8) Uani 1 1 d . . . . .
H16A H 0.3695 -0.1806 0.3298 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.4547 -0.1525 0.3555 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.4274 -0.1474 0.2675 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.39957(18) -0.0123(2) 0.18976(16) 0.0440(7) Uani 1 1 d . . . . .
H17A H 0.3642 -0.0608 0.1724 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.4517 -0.0364 0.1915 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.3958 0.0397 0.1544 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.43075(13) 0.38769(17) 0.13479(13) 0.0274(5) Uani 1 1 d . . . . .
C19 C 0.49885(13) 0.37622(18) 0.09612(14) 0.0306(6) Uani 1 1 d . . . . .
C20 C 0.54612(14) 0.45297(19) 0.08754(15) 0.0352(6) Uani 1 1 d . . . . .
C21 C 0.52394(15) 0.53955(19) 0.11270(15) 0.0363(6) Uani 1 1 d . . . . .
C22 C 0.45540(16) 0.55005(19) 0.14957(15) 0.0376(6) Uani 1 1 d . . . . .
C23 C 0.40982(14) 0.47370(17) 0.16263(14) 0.0309(6) Uani 1 1 d . . . . .
C24 C 0.51705(15) 0.2831(2) 0.06302(16) 0.0393(7) Uani 1 1 d . . . . .
H24A H 0.5504 0.2491 0.0992 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.5428 0.2914 0.0150 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.4698 0.2486 0.0534 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.62076(15) 0.4437(2) 0.04784(17) 0.0467(8) Uani 1 1 d . . . . .
H25A H 0.6191 0.4814 0.0016 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.6288 0.3792 0.0342 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.6627 0.4644 0.0821 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.57537(17) 0.6209(2) 0.09912(18) 0.0511(8) Uani 1 1 d . . . . .
H26A H 0.5483 0.6779 0.1101 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.5899 0.6210 0.0458 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.6212 0.6162 0.1326 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.42784(19) 0.6445(2) 0.1733(2) 0.0529(8) Uani 1 1 d . . . . .
H27A H 0.4701 0.6883 0.1726 0.079 Uiso 1 1 calc GR . . . .
H27B H 0.4088 0.6411 0.2249 0.079 Uiso 1 1 calc GR . . . .
H27C H 0.3868 0.6649 0.1378 0.079 Uiso 1 1 calc GR . . . .
C28 C 0.33836(15) 0.4842(2) 0.20708(16) 0.0394(6) Uani 1 1 d . . . . .
H28A H 0.3005 0.5195 0.1768 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.3506 0.5166 0.2550 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.3177 0.4233 0.2183 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.993(2) . ?
Co1 C1 1.993(2) 2_655 ?
C1 C2 1.406(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.496(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C18 1.497(3) . ?
C7 C8 1.401(3) . ?
C7 C12 1.401(4) . ?
C8 C9 1.406(4) . ?
C8 C13 1.510(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.520(4) . ?
C10 C11 1.400(4) . ?
C10 C15 1.515(4) . ?
C11 C12 1.407(4) . ?
C11 C16 1.505(4) . ?
C12 C17 1.505(4) . ?
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 1.410(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.404(4) . ?
C19 C24 1.513(4) . ?
C20 C21 1.396(4) . ?
C20 C25 1.517(4) . ?
C21 C22 1.399(4) . ?
C21 C26 1.514(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.520(4) . ?
C23 C28 1.514(3) . ?
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 . ?

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 Co1 C1 168.49(14) . 2_655 ?
C2 C1 Co1 128.21(17) . . ?
C6 C1 Co1 114.18(16) . . ?
C6 C1 C2 117.3(2) . . ?
C1 C2 C7 120.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C7 118.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C18 119.0(2) . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 C18 119.2(2) . . ?
C8 C7 C2 118.4(2) . . ?
C8 C7 C12 121.0(2) . . ?
C12 C7 C2 120.6(2) . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 C13 119.0(2) . . ?
C9 C8 C13 122.0(2) . . ?
C8 C9 C14 119.9(3) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 C14 119.9(3) . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 C15 120.1(3) . . ?
C11 C10 C15 119.2(3) . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 C16 120.1(2) . . ?
C12 C11 C16 120.4(3) . . ?
C7 C12 C11 119.4(2) . . ?
C7 C12 C17 119.9(2) . . ?
C11 C12 C17 120.7(2) . . ?
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 120.0(2) . . ?
C23 C18 C6 119.0(2) . . ?
C23 C18 C19 121.0(2) . . ?
C18 C19 C24 119.2(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C24 122.4(2) . . ?
C19 C20 C25 120.4(3) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 C25 119.0(2) . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 C26 118.6(3) . . ?
C22 C21 C26 121.2(3) . . ?
C21 C22 C27 121.0(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 C27 118.9(3) . . ?
C18 C23 C28 120.4(2) . . ?
C22 C23 C18 119.6(2) . . ?
C22 C23 C28 119.9(2) . . ?
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 . . ?

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
Co1 C1 C2 C3 -169.58(19) . . . . ?
Co1 C1 C2 C7 13.8(3) . . . . ?
Co1 C1 C6 C5 171.65(19) . . . . ?
Co1 C1 C6 C18 -10.6(3) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C1 C2 C7 C8 80.2(3) . . . . ?
C1 C2 C7 C12 -102.3(3) . . . . ?
C1 C6 C18 C19 79.2(3) . . . . ?
C1 C6 C18 C23 -102.6(3) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
C2 C1 C6 C18 174.9(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C7 C8 C9 -177.5(2) . . . . ?
C2 C7 C8 C13 5.2(3) . . . . ?
C2 C7 C12 C11 -178.6(2) . . . . ?
C2 C7 C12 C17 0.2(4) . . . . ?
C3 C2 C7 C8 -96.4(3) . . . . ?
C3 C2 C7 C12 81.1(3) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C18 -177.8(2) . . . . ?
C5 C6 C18 C19 -103.1(3) . . . . ?
C5 C6 C18 C23 75.1(3) . . . . ?
C6 C1 C2 C3 4.0(4) . . . . ?
C6 C1 C2 C7 -172.6(2) . . . . ?
C6 C18 C19 C20 179.5(2) . . . . ?
C6 C18 C19 C24 1.6(3) . . . . ?
C6 C18 C23 C22 -175.8(2) . . . . ?
C6 C18 C23 C28 4.5(3) . . . . ?
C7 C2 C3 C4 174.4(2) . . . . ?
C7 C8 C9 C10 -4.8(4) . . . . ?
C7 C8 C9 C14 175.2(2) . . . . ?
C8 C7 C12 C11 -1.2(4) . . . . ?
C8 C7 C12 C17 177.6(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C15 -179.4(2) . . . . ?
C9 C10 C11 C12 3.4(4) . . . . ?
C9 C10 C11 C16 -176.5(2) . . . . ?
C10 C11 C12 C7 -3.1(4) . . . . ?
C10 C11 C12 C17 178.2(2) . . . . ?
C12 C7 C8 C9 5.1(3) . . . . ?
C12 C7 C8 C13 -172.2(2) . . . . ?
C13 C8 C9 C10 172.4(2) . . . . ?
C13 C8 C9 C14 -7.7(4) . . . . ?
C14 C9 C10 C11 -179.3(2) . . . . ?
C14 C9 C10 C15 0.7(4) . . . . ?
C15 C10 C11 C12 -176.6(2) . . . . ?
C15 C10 C11 C16 3.5(4) . . . . ?
C16 C11 C12 C7 176.8(2) . . . . ?
C16 C11 C12 C17 -1.9(4) . . . . ?
C18 C19 C20 C21 -3.8(4) . . . . ?
C18 C19 C20 C25 178.7(2) . . . . ?
C19 C18 C23 C22 2.4(4) . . . . ?
C19 C18 C23 C28 -177.3(2) . . . . ?
C19 C20 C21 C22 2.5(4) . . . . ?
C19 C20 C21 C26 -177.4(2) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C20 C21 C22 C27 -176.4(3) . . . . ?
C21 C22 C23 C18 -3.7(4) . . . . ?
C21 C22 C23 C28 176.0(2) . . . . ?
C23 C18 C19 C20 1.3(3) . . . . ?
C23 C18 C19 C24 -176.5(2) . . . . ?
C24 C19 C20 C21 174.0(2) . . . . ?
C24 C19 C20 C25 -3.5(4) . . . . ?
C25 C20 C21 C22 -179.9(2) . . . . ?
C25 C20 C21 C26 0.1(4) . . . . ?
C26 C21 C22 C23 -178.8(2) . . . . ?
C26 C21 C22 C27 3.5(4) . . . . ?
C27 C22 C23 C18 174.0(2) . . . . ?
C27 C22 C23 C28 -6.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in fomblin film on micromount'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gatblc
_database_code_depnum_ccdc_archive 'CCDC 2004406'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;The University of Sydney
Australia
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_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_NCS_number  ?
_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_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 29/5/20914
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 29/5/2014
_refine_special_details          
;
Aromatic C-C bonds of the solvent d-benzene molecule were 
restrained to be approximately equal.
;
_audit_creation_date             2014-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H66 Ga, C6 D6, Ga I4'
_chemical_formula_sum            'C62 H66 D6 Ga2 I4'
_chemical_formula_weight         1470.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H72 Ga2 I4'
_chemical_oxdiff_usercomment     
'GATBLC #12405 MOUNTED IN FOMBLIN ON A MICROMOUNT FOR TB/DLK'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2172(2)
_cell_length_b                   30.7592(5)
_cell_length_c                   16.4155(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.962(2)
_cell_angle_gamma                90
_cell_volume                     5798.18(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17430
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.5620
_cell_measurement_theta_min      2.8680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9788
_reflns_number_total             11626
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.083
_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
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 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_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_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) . . . . ?

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

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gatblg
_database_code_depnum_ccdc_archive 'CCDC 2004408'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;The University of Sydney
Australia
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_nottingham_internal_coll_name   GATBLG
_nottingham_internal_coll_number 13617
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '40.0000, 160.0000, 110.5900'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxtb
_nottingham_internal_coll_date   16/05/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 19/05/2014
_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_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 24/6/2014
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 24/6/2014
_refine_special_details          
;
 ?
;
_vrf_PLAT094_gatblg              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.82 Why ? 
RESPONSE: Large residual density peaks are due to presence of iodine in the 
structure, and are due to inadequate absoprtion correction and fourier 
truncation effects.
;
_vrf_PLAT971_gatblg              
;
PROBLEM: Check Calcd Residual Density  2.26A From     C26       3.11 eA-3  
RESPONSE: Large residual density peaks are due to presence of iodine in the 
structure, and are due to inadequate absoprtion correction and fourier 
truncation effects.
;
_vrf_PLAT973_gatblg              
;
PROBLEM: Check Calcd Positive Residual Density on     Ga1       1.81 eA-3  
RESPONSE: Large residual density peaks are due to presence of iodine in the 
structure, and are due to inadequate absoprtion correction and fourier 
truncation effects.
;
_audit_creation_date             2014-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H66 Ga I'
_chemical_formula_sum            'C56 H66 Ga I'
_chemical_formula_weight         935.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H66 Ga I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1817(3)
_cell_length_b                   17.9327(4)
_cell_length_c                   16.9613(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9796(18)
_cell_angle_gamma                90
_cell_volume                     4614.94(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12815
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.9250
_cell_measurement_theta_min      3.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.324
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.1082
_exptl_crystal_size_mid          0.0826
_exptl_crystal_size_min          0.0309
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25851
_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         74.196
_diffrn_reflns_theta_min         3.588
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   32.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   19.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00  114.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00  105.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   99.00  168.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5026   45.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00   76.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -      104.5026  -30.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   63.00   90.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -      104.5026  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   53.00   80.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -      104.5026  -30.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   46.00  130.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -      104.5026  -61.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega  110.00  175.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -      104.5026   30.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   91.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -      104.5026  -30.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  175.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -      104.5026   77.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
 13 omega   18.00  111.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -       42.7573   57.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega    2.00   97.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -       42.7573 -125.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega    2.00   84.00   1.0000  110.5900
omega____ theta____ kappa____ phi______ frames
    -       42.7573 -125.0000   90.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0063560000
_diffrn_orient_matrix_UB_12      -0.0252615000
_diffrn_orient_matrix_UB_13      -0.0868483000
_diffrn_orient_matrix_UB_21      0.0610498000
_diffrn_orient_matrix_UB_22      -0.0664955000
_diffrn_orient_matrix_UB_23      0.0198872000
_diffrn_orient_matrix_UB_31      -0.0808713000
_diffrn_orient_matrix_UB_32      -0.0482308000
_diffrn_orient_matrix_UB_33      0.0178018000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8323
_reflns_number_total             9139
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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)'
_refine_diff_density_max         3.283
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.062
_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)+(0.0864P)²+1.7908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1315
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C31(H31), C32(H32), C33(H33)
2.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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I1 I 0.51872(2) 0.09501(2) 0.36407(2) 0.03088(9) Uani 1 1 d . . . . .
Ga1 Ga 0.50503(2) 0.23578(2) 0.37066(2) 0.02016(11) Uani 1 1 d . . . . .
C1 C 0.47802(19) 0.28386(17) 0.26689(16) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.3962(2) 0.27243(18) 0.22550(17) 0.0240(6) Uani 1 1 d . . . . .
C3 C 0.3764(2) 0.3113(2) 0.15581(18) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.3215 0.3032 0.1286 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4358(2) 0.3617(2) 0.12599(18) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.4207 0.3895 0.0798 0.037 Uiso 1 1 calc R . . . .
C5 C 0.5172(2) 0.37132(19) 0.16345(18) 0.0267(6) Uani 1 1 d . . . . .
H5 H 0.5581 0.4054 0.1424 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5401(2) 0.33131(16) 0.23236(16) 0.0215(6) Uani 1 1 d . . . . .
C7 C 0.3288(2) 0.21766(18) 0.25079(17) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.2509(2) 0.24388(19) 0.28306(18) 0.0267(7) Uani 1 1 d . . . . .
C9 C 0.1835(2) 0.1930(2) 0.30120(18) 0.0327(7) Uani 1 1 d . . . . .
C10 C 0.1984(2) 0.1170(2) 0.2944(2) 0.0352(8) Uani 1 1 d . . . . .
C11 C 0.2754(3) 0.09069(19) 0.2593(2) 0.0345(8) Uani 1 1 d . . . . .
C12 C 0.3380(2) 0.14172(19) 0.23255(18) 0.0278(7) Uani 1 1 d . . . . .
C13 C 0.2358(2) 0.3262(2) 0.2914(2) 0.0332(7) Uani 1 1 d . . . . .
H13A H 0.2002 0.3443 0.2460 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.2926 0.3521 0.2935 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.2047 0.3359 0.3400 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.0943(2) 0.2235(3) 0.3218(2) 0.0464(10) Uani 1 1 d . . . . .
H14A H 0.0982 0.2461 0.3743 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.0512 0.1828 0.3214 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.0758 0.2612 0.2829 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.1312(3) 0.0608(3) 0.3215(3) 0.0533(12) Uani 1 1 d . . . . .
H15A H 0.0890 0.0858 0.3551 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.1613 0.0211 0.3515 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.0997 0.0394 0.2754 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.2880(3) 0.0078(2) 0.2490(2) 0.0474(10) Uani 1 1 d . . . . .
H16A H 0.3481 -0.0020 0.2323 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.2456 -0.0108 0.2088 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.2785 -0.0175 0.2992 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.4109(2) 0.1178(2) 0.1795(2) 0.0374(8) Uani 1 1 d . . . . .
H17A H 0.4304 0.0674 0.1941 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.4606 0.1524 0.1856 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.3889 0.1180 0.1245 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.6355(2) 0.34105(17) 0.25769(17) 0.0229(6) Uani 1 1 d . . . . .
C19 C 0.6961(2) 0.28501(19) 0.23789(17) 0.0272(6) Uani 1 1 d . . . . .
C20 C 0.7862(2) 0.3016(2) 0.23776(18) 0.0313(7) Uani 1 1 d . . . . .
C21 C 0.8160(2) 0.3734(2) 0.25579(19) 0.0341(8) Uani 1 1 d . . . . .
C22 C 0.7569(2) 0.4286(2) 0.27967(19) 0.0318(7) Uani 1 1 d . . . . .
C23 C 0.6660(2) 0.41161(17) 0.28118(18) 0.0257(7) Uani 1 1 d . . . . .
C24 C 0.6659(2) 0.2079(2) 0.2131(2) 0.0342(7) Uani 1 1 d . . . . .
H24A H 0.6804 0.1723 0.2554 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.6956 0.1932 0.1651 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.6020 0.2083 0.2026 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.8494(3) 0.2399(3) 0.2147(2) 0.0441(10) Uani 1 1 d . . . . .
H25A H 0.8329 0.1932 0.2404 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.9096 0.2535 0.2316 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.8462 0.2333 0.1573 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.9130(3) 0.3933(3) 0.2489(3) 0.0506(11) Uani 1 1 d . . . . .
H26A H 0.9385 0.3633 0.2071 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.9445 0.3832 0.2991 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.9183 0.4464 0.2359 0.076 Uiso 1 1 calc GR . . . .
C27 C 0.7889(3) 0.5050(2) 0.3013(3) 0.0508(10) Uani 1 1 d . . . . .
H27A H 0.8470 0.5014 0.3279 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.7474 0.5284 0.3367 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.7932 0.5351 0.2534 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.6019(2) 0.4700(2) 0.3076(2) 0.0345(7) Uani 1 1 d . . . . .
H28A H 0.6006 0.5116 0.2702 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.6204 0.4882 0.3601 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.5429 0.4480 0.3099 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.5249(2) 0.27931(17) 0.47766(16) 0.0219(6) Uani 1 1 d . . . . .
C30 C 0.4599(2) 0.32412(16) 0.51174(17) 0.0221(6) Uani 1 1 d . . . . .
C31 C 0.4798(2) 0.36243(18) 0.58246(18) 0.0264(6) Uani 1 1 d . . . . .
H31 H 0.4365 0.3939 0.6042 0.032 Uiso 1 1 calc R . . . .
C32 C 0.5608(2) 0.35532(19) 0.62086(18) 0.0294(7) Uani 1 1 d . . . . .
H32 H 0.5740 0.3834 0.6673 0.035 Uiso 1 1 calc R . . . .
C33 C 0.6228(2) 0.30734(19) 0.59171(18) 0.0286(7) Uani 1 1 d . . . . .
H33 H 0.6777 0.3009 0.6195 0.034 Uiso 1 1 calc R . . . .
C34 C 0.6055(2) 0.26804(17) 0.52142(17) 0.0232(6) Uani 1 1 d . . . . .
C35 C 0.3637(2) 0.32998(18) 0.48707(18) 0.0251(6) Uani 1 1 d . . . . .
C36 C 0.3084(2) 0.26820(18) 0.49844(18) 0.0255(6) Uani 1 1 d . . . . .
C37 C 0.2164(2) 0.2789(2) 0.50210(19) 0.0301(7) Uani 1 1 d . . . . .
C38 C 0.1808(2) 0.3508(2) 0.49590(19) 0.0313(7) Uani 1 1 d . . . . .
C39 C 0.2357(2) 0.41146(19) 0.4788(2) 0.0306(7) Uani 1 1 d . . . . .
C40 C 0.3270(2) 0.40086(17) 0.47310(19) 0.0268(7) Uani 1 1 d . . . . .
C41 C 0.3440(2) 0.19092(19) 0.5116(2) 0.0341(7) Uani 1 1 d . . . . .
H41A H 0.3299 0.1601 0.4651 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.3173 0.1689 0.5579 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.4081 0.1933 0.5203 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.1601(2) 0.2112(2) 0.5180(2) 0.0373(8) Uani 1 1 d . . . . .
H42A H 0.1742 0.1713 0.4810 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.0977 0.2245 0.5111 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.1719 0.1940 0.5721 0.056 Uiso 1 1 calc GR . . . .
C43 C 0.0836(2) 0.3650(2) 0.5079(2) 0.0424(9) Uani 1 1 d . . . . .
H43A H 0.0538 0.3750 0.4568 0.064 Uiso 1 1 calc GR . . . .
H43B H 0.0770 0.4082 0.5426 0.064 Uiso 1 1 calc GR . . . .
H43C H 0.0572 0.3210 0.5320 0.064 Uiso 1 1 calc GR . . . .
C44 C 0.1968(3) 0.4883(2) 0.4680(2) 0.0418(9) Uani 1 1 d . . . . .
H44A H 0.2373 0.5194 0.4384 0.063 Uiso 1 1 calc GR . . . .
H44B H 0.1878 0.5108 0.5197 0.063 Uiso 1 1 calc GR . . . .
H44C H 0.1402 0.4847 0.4387 0.063 Uiso 1 1 calc GR . . . .
C45 C 0.3860(2) 0.4656(2) 0.4514(2) 0.0324(7) Uani 1 1 d . . . . .
H45A H 0.4464 0.4476 0.4457 0.049 Uiso 1 1 calc GR . . . .
H45B H 0.3853 0.5034 0.4931 0.049 Uiso 1 1 calc GR . . . .
H45C H 0.3643 0.4876 0.4015 0.049 Uiso 1 1 calc GR . . . .
C46 C 0.6714(2) 0.20995(18) 0.50000(17) 0.0239(6) Uani 1 1 d . . . . .
C47 C 0.7491(2) 0.23054(19) 0.46380(17) 0.0272(7) Uani 1 1 d . . . . .
C48 C 0.8096(2) 0.1748(2) 0.44485(18) 0.0319(7) Uani 1 1 d . . . . .
C49 C 0.7898(2) 0.0997(2) 0.4579(2) 0.0335(8) Uani 1 1 d . . . . .
C50 C 0.7150(2) 0.0799(2) 0.4990(2) 0.0309(7) Uani 1 1 d . . . . .
C51 C 0.6570(2) 0.13624(19) 0.52345(18) 0.0263(6) Uani 1 1 d . . . . .
C52 C 0.7700(2) 0.3124(2) 0.4507(2) 0.0353(8) Uani 1 1 d . . . . .
H52A H 0.8134 0.3292 0.4909 0.053 Uiso 1 1 calc GR . . . .
H52B H 0.7160 0.3420 0.4544 0.053 Uiso 1 1 calc GR . . . .
H52C H 0.7940 0.3189 0.3982 0.053 Uiso 1 1 calc GR . . . .
C53 C 0.8978(3) 0.1963(3) 0.4132(2) 0.0532(11) Uani 1 1 d . . . . .
H53A H 0.9411 0.2013 0.4570 0.080 Uiso 1 1 calc GR . . . .
H53B H 0.8923 0.2439 0.3850 0.080 Uiso 1 1 calc GR . . . .
H53C H 0.9173 0.1576 0.3768 0.080 Uiso 1 1 calc GR . . . .
C54 C 0.8495(3) 0.0379(3) 0.4296(2) 0.0491(10) Uani 1 1 d . . . . .
H54A H 0.8745 0.0106 0.4752 0.074 Uiso 1 1 calc GR . . . .
H54B H 0.8973 0.0596 0.3997 0.074 Uiso 1 1 calc GR . . . .
H54C H 0.8153 0.0035 0.3956 0.074 Uiso 1 1 calc GR . . . .
C55 C 0.6927(3) -0.0006(2) 0.5142(3) 0.0435(9) Uani 1 1 d . . . . .
H55A H 0.6633 -0.0220 0.4670 0.065 Uiso 1 1 calc GR . . . .
H55B H 0.6534 -0.0037 0.5587 0.065 Uiso 1 1 calc GR . . . .
H55C H 0.7470 -0.0284 0.5267 0.065 Uiso 1 1 calc GR . . . .
C56 C 0.5803(2) 0.1167(2) 0.5746(2) 0.0319(7) Uani 1 1 d . . . . .
H56A H 0.5385 0.0851 0.5446 0.048 Uiso 1 1 calc GR . . . .
H56B H 0.5506 0.1626 0.5905 0.048 Uiso 1 1 calc GR . . . .
H56C H 0.6022 0.0899 0.6216 0.048 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ga1 2.5358(4) . ?
Ga1 C1 1.990(3) . ?
Ga1 C29 1.989(3) . ?
C1 C2 1.420(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.492(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(4) . ?
C6 C18 1.506(4) . ?
C7 C8 1.402(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.412(5) . ?
C8 C13 1.501(5) . ?
C9 C10 1.387(6) . ?
C9 C14 1.513(5) . ?
C10 C11 1.411(6) . ?
C10 C15 1.516(5) . ?
C11 C12 1.406(5) . ?
C11 C16 1.509(5) . ?
C12 C17 1.512(5) . ?
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 1.411(4) . ?
C18 C23 1.401(4) . ?
C19 C20 1.401(5) . ?
C19 C24 1.512(5) . ?
C20 C21 1.394(6) . ?
C20 C25 1.524(5) . ?
C21 C22 1.405(6) . ?
C21 C26 1.524(5) . ?
C22 C23 1.414(5) . ?
C22 C27 1.495(5) . ?
C23 C28 1.509(5) . ?
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 1.411(4) . ?
C29 C34 1.423(4) . ?
C30 C31 1.406(4) . ?
C30 C35 1.510(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(4) . ?
C34 C46 1.498(4) . ?
C35 C36 1.407(5) . ?
C35 C40 1.404(4) . ?
C36 C37 1.412(5) . ?
C36 C41 1.501(5) . ?
C37 C38 1.400(5) . ?
C37 C42 1.515(5) . ?
C38 C39 1.407(5) . ?
C38 C43 1.518(5) . ?
C39 C40 1.406(5) . ?
C39 C44 1.508(5) . ?
C40 C45 1.519(5) . ?
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(4) . ?
C46 C51 1.400(5) . ?
C47 C48 1.403(5) . ?
C47 C52 1.520(5) . ?
C48 C49 1.399(5) . ?
C48 C53 1.511(5) . ?
C49 C50 1.398(5) . ?
C49 C54 1.521(5) . ?
C50 C51 1.413(5) . ?
C50 C55 1.506(5) . ?
C51 C56 1.517(5) . ?
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 . ?

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 I1 114.02(9) . . ?
C29 Ga1 I1 114.89(9) . . ?
C29 Ga1 C1 131.08(13) . . ?
C2 C1 Ga1 121.7(2) . . ?
C6 C1 Ga1 120.5(2) . . ?
C6 C1 C2 117.8(3) . . ?
C1 C2 C7 123.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 116.2(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C18 126.9(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C18 112.7(3) . . ?
C8 C7 C2 119.2(3) . . ?
C8 C7 C12 120.2(3) . . ?
C12 C7 C2 120.1(3) . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 C13 120.0(3) . . ?
C9 C8 C13 120.1(3) . . ?
C8 C9 C14 118.5(4) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C14 121.6(3) . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 C15 120.9(4) . . ?
C11 C10 C15 118.8(4) . . ?
C10 C11 C16 119.2(4) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 C16 120.9(4) . . ?
C7 C12 C11 119.1(3) . . ?
C7 C12 C17 119.1(3) . . ?
C11 C12 C17 121.6(3) . . ?
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 118.6(3) . . ?
C23 C18 C6 119.4(3) . . ?
C23 C18 C19 119.9(3) . . ?
C18 C19 C24 121.6(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 C24 118.8(3) . . ?
C19 C20 C25 118.0(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 C25 121.6(3) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 C26 120.5(4) . . ?
C22 C21 C26 119.0(4) . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 C27 120.8(3) . . ?
C23 C22 C27 120.1(4) . . ?
C18 C23 C22 120.2(3) . . ?
C18 C23 C28 120.0(3) . . ?
C22 C23 C28 119.8(3) . . ?
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 120.8(2) . . ?
C30 C29 C34 117.9(3) . . ?
C34 C29 Ga1 121.4(2) . . ?
C29 C30 C35 127.5(3) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 C35 112.3(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C46 122.8(3) . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 C46 116.6(3) . . ?
C36 C35 C30 118.9(3) . . ?
C40 C35 C30 118.9(3) . . ?
C40 C35 C36 120.0(3) . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 C41 122.2(3) . . ?
C37 C36 C41 118.1(3) . . ?
C36 C37 C42 117.6(3) . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 C42 122.1(3) . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 C43 121.3(3) . . ?
C39 C38 C43 118.9(3) . . ?
C38 C39 C44 120.0(3) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 C44 119.9(3) . . ?
C35 C40 C39 119.8(3) . . ?
C35 C40 C45 120.0(3) . . ?
C39 C40 C45 120.3(3) . . ?
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 120.3(3) . . ?
C47 C46 C51 121.1(3) . . ?
C51 C46 C34 118.4(3) . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 C52 120.2(3) . . ?
C48 C47 C52 120.9(3) . . ?
C47 C48 C53 119.7(4) . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 C53 120.0(4) . . ?
C48 C49 C54 121.2(4) . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 C54 118.4(4) . . ?
C49 C50 C51 119.3(3) . . ?
C49 C50 C55 121.3(3) . . ?
C51 C50 C55 119.3(3) . . ?
C46 C51 C50 119.1(3) . . ?
C46 C51 C56 120.7(3) . . ?
C50 C51 C56 120.1(3) . . ?
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 . . ?

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 175.1(2) . . . . ?
Ga1 C1 C2 C7 -7.3(4) . . . . ?
Ga1 C1 C6 C5 -173.2(2) . . . . ?
Ga1 C1 C6 C18 12.0(4) . . . . ?
Ga1 C29 C30 C31 -171.4(2) . . . . ?
Ga1 C29 C30 C35 17.0(4) . . . . ?
Ga1 C29 C34 C33 171.3(2) . . . . ?
Ga1 C29 C34 C46 -14.5(4) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C7 C8 108.0(4) . . . . ?
C1 C2 C7 C12 -80.6(4) . . . . ?
C1 C6 C18 C19 76.2(4) . . . . ?
C1 C6 C18 C23 -120.2(3) . . . . ?
C2 C1 C6 C5 6.3(4) . . . . ?
C2 C1 C6 C18 -168.5(3) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
C2 C7 C8 C9 174.8(3) . . . . ?
C2 C7 C8 C13 0.4(4) . . . . ?
C2 C7 C12 C11 177.8(3) . . . . ?
C2 C7 C12 C17 -6.8(4) . . . . ?
C3 C2 C7 C8 -74.2(4) . . . . ?
C3 C2 C7 C12 97.2(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 -3.8(5) . . . . ?
C4 C5 C6 C18 171.7(3) . . . . ?
C5 C6 C18 C19 -99.0(3) . . . . ?
C5 C6 C18 C23 64.6(4) . . . . ?
C6 C1 C2 C3 -4.4(4) . . . . ?
C6 C1 C2 C7 173.3(3) . . . . ?
C6 C18 C19 C20 160.0(3) . . . . ?
C6 C18 C19 C24 -17.1(4) . . . . ?
C6 C18 C23 C22 -158.8(3) . . . . ?
C6 C18 C23 C28 20.8(4) . . . . ?
C7 C2 C3 C4 -177.9(3) . . . . ?
C7 C8 C9 C10 6.4(5) . . . . ?
C7 C8 C9 C14 -169.0(3) . . . . ?
C8 C7 C12 C11 -10.9(4) . . . . ?
C8 C7 C12 C17 164.5(3) . . . . ?
C8 C9 C10 C11 -8.8(5) . . . . ?
C8 C9 C10 C15 173.6(3) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C9 C10 C11 C16 -177.1(3) . . . . ?
C10 C11 C12 C7 8.6(5) . . . . ?
C10 C11 C12 C17 -166.7(3) . . . . ?
C12 C7 C8 C9 3.5(4) . . . . ?
C12 C7 C8 C13 -171.0(3) . . . . ?
C13 C8 C9 C10 -179.1(3) . . . . ?
C13 C8 C9 C14 5.4(5) . . . . ?
C14 C9 C10 C11 166.5(3) . . . . ?
C14 C9 C10 C15 -11.1(5) . . . . ?
C15 C10 C11 C12 179.0(3) . . . . ?
C15 C10 C11 C16 0.6(5) . . . . ?
C16 C11 C12 C7 -173.1(3) . . . . ?
C16 C11 C12 C17 11.6(5) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C18 C19 C20 C25 -179.0(3) . . . . ?
C19 C18 C23 C22 4.6(4) . . . . ?
C19 C18 C23 C28 -175.9(3) . . . . ?
C19 C20 C21 C22 4.5(5) . . . . ?
C19 C20 C21 C26 -174.7(3) . . . . ?
C20 C21 C22 C23 -3.3(5) . . . . ?
C20 C21 C22 C27 178.3(3) . . . . ?
C21 C22 C23 C18 -1.2(5) . . . . ?
C21 C22 C23 C28 179.2(3) . . . . ?
C23 C18 C19 C20 -3.5(4) . . . . ?
C23 C18 C19 C24 179.4(3) . . . . ?
C24 C19 C20 C21 176.2(3) . . . . ?
C24 C19 C20 C25 -1.8(5) . . . . ?
C25 C20 C21 C22 -177.7(3) . . . . ?
C25 C20 C21 C26 3.1(5) . . . . ?
C26 C21 C22 C23 175.9(3) . . . . ?
C26 C21 C22 C27 -2.5(5) . . . . ?
C27 C22 C23 C18 177.2(3) . . . . ?
C27 C22 C23 C28 -2.3(5) . . . . ?
C29 C30 C31 C32 -2.1(5) . . . . ?
C29 C30 C35 C36 68.2(4) . . . . ?
C29 C30 C35 C40 -128.3(3) . . . . ?
C29 C34 C46 C47 104.6(4) . . . . ?
C29 C34 C46 C51 -81.0(4) . . . . ?
C30 C29 C34 C33 -7.1(4) . . . . ?
C30 C29 C34 C46 167.1(3) . . . . ?
C30 C31 C32 C33 -2.8(5) . . . . ?
C30 C35 C36 C37 158.3(3) . . . . ?
C30 C35 C36 C41 -18.2(4) . . . . ?
C30 C35 C40 C39 -156.6(3) . . . . ?
C30 C35 C40 C45 23.7(4) . . . . ?
C31 C30 C35 C36 -104.0(3) . . . . ?
C31 C30 C35 C40 59.6(4) . . . . ?
C31 C32 C33 C34 2.7(5) . . . . ?
C32 C33 C34 C29 2.4(5) . . . . ?
C32 C33 C34 C46 -172.2(3) . . . . ?
C33 C34 C46 C47 -81.0(4) . . . . ?
C33 C34 C46 C51 93.4(4) . . . . ?
C34 C29 C30 C31 7.0(4) . . . . ?
C34 C29 C30 C35 -164.6(3) . . . . ?
C34 C46 C47 C48 179.7(3) . . . . ?
C34 C46 C47 C52 4.0(4) . . . . ?
C34 C46 C51 C50 175.5(3) . . . . ?
C34 C46 C51 C56 -4.6(4) . . . . ?
C35 C30 C31 C32 170.7(3) . . . . ?
C35 C36 C37 C38 -1.2(5) . . . . ?
C35 C36 C37 C42 -177.4(3) . . . . ?
C36 C35 C40 C39 6.7(5) . . . . ?
C36 C35 C40 C45 -172.9(3) . . . . ?
C36 C37 C38 C39 5.8(5) . . . . ?
C36 C37 C38 C43 -173.7(3) . . . . ?
C37 C38 C39 C40 -4.2(5) . . . . ?
C37 C38 C39 C44 176.9(3) . . . . ?
C38 C39 C40 C35 -2.1(5) . . . . ?
C38 C39 C40 C45 177.5(3) . . . . ?
C40 C35 C36 C37 -5.1(5) . . . . ?
C40 C35 C36 C41 178.4(3) . . . . ?
C41 C36 C37 C38 175.4(3) . . . . ?
C41 C36 C37 C42 -0.8(4) . . . . ?
C42 C37 C38 C39 -178.1(3) . . . . ?
C42 C37 C38 C43 2.3(5) . . . . ?
C43 C38 C39 C40 175.3(3) . . . . ?
C43 C38 C39 C44 -3.5(5) . . . . ?
C44 C39 C40 C35 176.8(3) . . . . ?
C44 C39 C40 C45 -3.6(5) . . . . ?
C46 C47 C48 C49 3.7(5) . . . . ?
C46 C47 C48 C53 -174.0(3) . . . . ?
C47 C46 C51 C50 -10.2(4) . . . . ?
C47 C46 C51 C56 169.7(3) . . . . ?
C47 C48 C49 C50 -8.1(5) . . . . ?
C47 C48 C49 C54 173.1(3) . . . . ?
C48 C49 C50 C51 3.4(5) . . . . ?
C48 C49 C50 C55 -179.6(3) . . . . ?
C49 C50 C51 C46 5.7(5) . . . . ?
C49 C50 C51 C56 -174.3(3) . . . . ?
C51 C46 C47 C48 5.5(4) . . . . ?
C51 C46 C47 C52 -170.2(3) . . . . ?
C52 C47 C48 C49 179.4(3) . . . . ?
C52 C47 C48 C53 1.8(5) . . . . ?
C53 C48 C49 C50 169.5(3) . . . . ?
C53 C48 C49 C54 -9.2(5) . . . . ?
C54 C49 C50 C51 -177.9(3) . . . . ?
C54 C49 C50 C55 -0.8(5) . . . . ?
C55 C50 C51 C46 -171.4(3) . . . . ?
C55 C50 C51 C56 8.6(5) . . . . ?

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
5 3 9 0.0551 4.9874 2.9732 9.0245 -0.8906 0.2862 -0.3861
-7 -6 5 0.0239 -6.9946 -6.0939 4.9873 -0.2347 0.0774 0.9484
6 6 -7 0.0521 5.9952 6.1009 -6.9892 0.4148 -0.1787 -0.9035
-4 -2 -10 0.0239 -3.9884 -1.9576 -10.0224 0.9452 -0.3126 0.2386
-8 6 4 0.0244 -8.0373 5.9104 4.0536 -0.4503 -0.8031 0.4371
8 -6 -4 0.0064 8.0373 -5.9104 -4.0536 0.4503 0.8031 -0.4371
3 11 1 0.0626 2.9647 11.0201 1.0578 -0.3891 -0.5308 -0.7524

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'

#=== END

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

data_gatble
_database_code_depnum_ccdc_archive 'CCDC 2004407'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;The University of Sydney
Australia
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_nottingham_internal_coll_name   GATBLE
_nottingham_internal_coll_number 13431
_nottingham_internal_coll_client TB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '5.0000, 20.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxtb
_nottingham_internal_coll_date   01/04/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 02/04/2014
_nottingham_internal_process_user pcxtb
_nottingham_internal_solution_date 15/06/2015
_nottingham_internal_solution_user pczwl
_nottingham_internal_refinement_date 15/06/2015
_nottingham_internal_refinement_user pcxtb
_nottingham_internal_self_archive_date 16/06/2015
_nottingham_internal_self_validation_date 15/06/2015
_nottingham_internal_self_validation_user pcxtb
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
Positional disorder was found for the entire molecule and the 
occupancy of the two components was refined competitively, 
converging at a ratio of 0.91:0.09. The two components were 
restrained to have approximately equal 1,2- and 1,3-distances. 
Similarity and enhanced rigid bond restraints were applied to the 
thermal paramters of all atoms. Phenyl rings were restrained to be 
flat and related 1,2- bond distances were restrained to be 
aproximatley equal.'
;
_vrf_DIFMX01_gatble              
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Due to poor quality crystal data.
;
_vrf_PLAT018_gatble              
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. _full ! Check
RESPONSE: Due to poor quality crystal data.
;
_vrf_PLAT020_gatble              
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.213 Report
RESPONSE: The value of Rint is greater than 0.12 due to poor quality crystal data.
;
_vrf_PLAT082_gatble              
;
PROBLEM: High R1 Value .................................. 0.25 Report
RESPONSE: The high R1 Value is due to poor quality crystal data.
;
_vrf_PLAT084_gatble              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.60 Report
RESPONSE: The high wR2 Value is due to poor quality crystal data.
;
_vrf_PLAT097_gatble              
;
PROBLEM: Large Reported Max. (Positive) Residual Density 6.60 eA-3
RESPONSE: Large residual density peaks are due to presence of iodine in the 
structure, and are due to inadequate absoprtion correction and fourier 
truncation effects.
;
_vrf_PLAT925_gatble              
;
PROBLEM: The Reported and Calculated Rho(max) Differ by . 2.65 eA-3
RESPONSE: This ios due to poor quality crystal data.
;
_vrf_PLAT971_gatble              
;
PROBLEM: Check Calcd Residual Density 0.03A From I3 9.25 eA-3
RESPONSE: Large residual density peaks are due to presence of iodine in the 
structure, and are due to inadequate absoprtion correction and fourier 
truncation effects.
;
_vrf_PLAT972_gatble              
;
PROBLEM: Check Calcd Residual Density 2.00A From I1A -3.96 eA-3
RESPONSE: Large residual density peaks are due to presence of iodine in the 
structure, and are due to inadequate absoprtion correction and fourier 
truncation effects.
;
_vrf_RFACG01_gatble              
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: The R factor is high due to poor quality crystal data.
;
_vrf_RFACR01_gatble              
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: The value of the weighted R factor is high due to poor quality crystal data.
;
_vrf_RINTA01_gatble              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The value of Rint is high due to poor quality crystal data.
;
_audit_creation_date             
;
'Wed Apr 02 09:20:50 2014'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 Co1 Ga3 I5'
_chemical_formula_sum            'C28 H33 Co Ga3 I5'
_chemical_formula_weight         1272.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H33 Co Ga3 I5'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_symmetry_space_group_name_H-M_alt 'P c a m'
_cell_length_a                   16.6877(4)
_cell_length_b                   17.7466(4)
_cell_length_c                   24.3929(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     7223.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27565
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.1860
_cell_measurement_theta_min      3.2040
_cell_oxdiff_angle_alpha         90.002(2)
_cell_oxdiff_angle_beta          90.0311(19)
_cell_oxdiff_angle_gamma         90.0163(19)
_cell_oxdiff_length_a            16.6865(4)
_cell_oxdiff_length_b            17.7555(4)
_cell_oxdiff_length_c            24.3823(6)
_cell_oxdiff_measurement_reflns_used 27567
_cell_oxdiff_volume              7223.9(3)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.835
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.2977
_exptl_crystal_size_mid          0.2711
_exptl_crystal_size_min          0.0167
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2880
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            95072
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.580
_diffrn_reflns_theta_min         4.063
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00  -14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  137.0000   28.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega -111.00  -19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega -112.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000   30.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega   89.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152   38.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega    3.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152  -99.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152  -38.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -95.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000   30.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   25.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -95.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   15.0000  -90.0000 115

#__ type_ start__ end____ width___ exp.time_
 13 omega   66.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   48.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -30.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 15 omega   60.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -45.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 17 omega  152.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  125.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   32.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -30.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 19 omega  115.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  125.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega  138.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  125.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087  -95.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 22 omega   91.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087 -125.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   88.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   30.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega   12.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152   77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 25 omega    1.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152  -99.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 26 omega   17.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152   57.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 27 omega  -27.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152  -57.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 28 omega   12.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152   77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 29 omega   21.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.3152   38.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   60.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   15.0000  120.0000 118

#__ type_ start__ end____ width___ exp.time_
 31 omega   78.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   61.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 32 omega   74.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   77.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
 33 omega   78.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   61.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
 34 omega   82.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   45.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   78.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8087   61.0000    0.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0044718000
_diffrn_orient_matrix_UB_12      -0.0013083000
_diffrn_orient_matrix_UB_13      -0.0631033000
_diffrn_orient_matrix_UB_21      0.0672134000
_diffrn_orient_matrix_UB_22      -0.0593319000
_diffrn_orient_matrix_UB_23      0.0029075000
_diffrn_orient_matrix_UB_31      -0.0631354000
_diffrn_orient_matrix_UB_32      -0.0632926000
_diffrn_orient_matrix_UB_33      -0.0014267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5294
_reflns_number_total             6238
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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)'
_refine_diff_density_max         6.599
_refine_diff_density_min         -3.064
_refine_diff_density_rms         0.697
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     1600
_refine_ls_R_factor_all          0.2575
_refine_ls_R_factor_gt           0.2497
_refine_ls_restrained_S_all      2.473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5893
_refine_ls_wR_factor_ref         0.5981
_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
 C8-C7 \\sim C7-C12
 with sigma of 0.02
 C9-C8 \\sim C12-C11
 with sigma of 0.02
 C11-C10 \\sim C9-C10
 with sigma of 0.02
 C17-C12 \\sim C16-C11 \\sim C15-C10 \\sim C9-C14 \\sim C8-C13
 with sigma of 0.02
3. Restrained planarity
 C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17
 with sigma of 0.1
 C6, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28
 with sigma of 0.1
 C1, C2, C3, C4, C5, C6, C7, C18
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C18A
 with sigma of 0.1
 C18A, C19A, C20A, C21A, C22A, C23A, C28A, C24A, C25A, C26A, C27A, C6A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, Co4, Ga1, Ga2, Ga3, I1,
I2, I3, I4, I5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
C28A, Co4A, Ga1A, Ga2A, Ga3A, I1A, I2A, I3A, I4A, I5A}
7. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(C19A)=
 Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(Co4A)=Sof(Ga1A)=Sof(Ga2A)=Sof(Ga3A)=Sof(I1A)=
 Sof(I2A)=Sof(I3A)=Sof(I4A)=Sof(I5A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(Co4)=Sof(Ga1)=Sof(Ga2)=Sof(Ga3)=
 Sof(I1)=Sof(I2)=Sof(I3)=Sof(I4)=Sof(I5)=FVAR(1)
8.a Me refined with riding coordinates:
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,
 H16E,H16F), C17A(H17D,H17E,H17F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C3A(H3A), C4A(H4A), C5A(H5A)
8.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.2511(15) 0.260(2) 0.578(2) 0.063(3) Uani 0.908(5) 1 d D U P A 1
C2 C 0.2638(13) 0.190(2) 0.5387(17) 0.061(3) Uani 0.908(5) 1 d D U P A 1
C3 C 0.2798(17) 0.125(2) 0.5665(19) 0.065(4) Uani 0.908(5) 1 d D U P A 1
H3 H 0.2888 0.0795 0.5465 0.079 Uiso 0.908(5) 1 calc R . P A 1
C4 C 0.283(2) 0.123(3) 0.6249(19) 0.069(4) Uani 0.908(5) 1 d D U P A 1
H4 H 0.2939 0.0764 0.6419 0.083 Uiso 0.908(5) 1 calc R . P A 1
C5 C 0.274(2) 0.177(2) 0.654(2) 0.069(4) Uani 0.908(5) 1 d D U P A 1
H5 H 0.2789 0.1711 0.6929 0.083 Uiso 0.908(5) 1 calc R . P A 1
C6 C 0.2536(19) 0.250(2) 0.6313(15) 0.066(3) Uani 0.908(5) 1 d D U P A 1
C7 C 0.2547(13) 0.1955(14) 0.4828(17) 0.060(2) Uani 0.908(5) 1 d D U P A 1
C8 C 0.1774(17) 0.1921(12) 0.4577(13) 0.059(2) Uani 0.908(5) 1 d D U P A 1
C9 C 0.1775(17) 0.2038(12) 0.3994(13) 0.060(2) Uani 0.908(5) 1 d D U P A 1
C10 C 0.2417(13) 0.2182(19) 0.3663(14) 0.060(3) Uani 0.908(5) 1 d D U P A 1
C11 C 0.3150(17) 0.2204(18) 0.3913(13) 0.059(2) Uani 0.908(5) 1 d D U P A 1
C12 C 0.3232(17) 0.2118(18) 0.4497(13) 0.059(2) Uani 0.908(5) 1 d D U P A 1
C13 C 0.1089(19) 0.1757(19) 0.4947(16) 0.062(5) Uani 0.908(5) 1 d D U P A 1
H13A H 0.1237 0.1883 0.5325 0.094 Uiso 0.908(5) 1 calc GR . P A 1
H13B H 0.0953 0.1221 0.4924 0.094 Uiso 0.908(5) 1 calc GR . P A 1
H13C H 0.0625 0.2060 0.4836 0.094 Uiso 0.908(5) 1 calc GR . P A 1
C14 C 0.0983(18) 0.198(2) 0.3723(17) 0.063(5) Uani 0.908(5) 1 d D U P A 1
H14A H 0.0559 0.2093 0.3988 0.094 Uiso 0.908(5) 1 calc GR . P A 1
H14B H 0.0910 0.1466 0.3582 0.094 Uiso 0.908(5) 1 calc GR . P A 1
H14C H 0.0956 0.2338 0.3418 0.094 Uiso 0.908(5) 1 calc GR . P A 1
C15 C 0.240(2) 0.233(2) 0.3065(14) 0.066(5) Uani 0.908(5) 1 d D U P A 1
H15A H 0.1976 0.2699 0.2984 0.099 Uiso 0.908(5) 1 calc GR . P A 1
H15B H 0.2282 0.1859 0.2869 0.099 Uiso 0.908(5) 1 calc GR . P A 1
H15C H 0.2916 0.2527 0.2946 0.099 Uiso 0.908(5) 1 calc GR . P A 1
C16 C 0.3856(19) 0.232(2) 0.3554(15) 0.063(5) Uani 0.908(5) 1 d D U P A 1
H16A H 0.3860 0.2838 0.3419 0.094 Uiso 0.908(5) 1 calc GR . P A 1
H16B H 0.3829 0.1970 0.3243 0.094 Uiso 0.908(5) 1 calc GR . P A 1
H16C H 0.4347 0.2224 0.3764 0.094 Uiso 0.908(5) 1 calc GR . P A 1
C17 C 0.4022(18) 0.212(2) 0.4772(17) 0.062(5) Uani 0.908(5) 1 d D U P A 1
H17A H 0.4396 0.1802 0.4564 0.092 Uiso 0.908(5) 1 calc GR . P A 1
H17B H 0.3965 0.1916 0.5144 0.092 Uiso 0.908(5) 1 calc GR . P A 1
H17C H 0.4229 0.2634 0.4790 0.092 Uiso 0.908(5) 1 calc GR . P A 1
C18 C 0.244(2) 0.322(2) 0.6640(12) 0.064(3) Uani 0.908(5) 1 d D U P A 1
C19 C 0.314(2) 0.368(2) 0.6794(12) 0.066(4) Uani 0.908(5) 1 d D U P A 1
C20 C 0.297(3) 0.438(2) 0.7112(16) 0.066(3) Uani 0.908(5) 1 d D U P A 1
C21 C 0.213(2) 0.453(2) 0.7239(16) 0.066(3) Uani 0.908(5) 1 d D U P A 1
C22 C 0.154(2) 0.406(2) 0.7085(16) 0.066(4) Uani 0.908(5) 1 d D U P A 1
C23 C 0.166(2) 0.342(2) 0.6791(15) 0.065(4) Uani 0.908(5) 1 d D U P A 1
C24 C 0.394(2) 0.355(3) 0.6696(16) 0.071(7) Uani 0.908(5) 1 d D U P A 1
H24A H 0.4130 0.3876 0.6402 0.107 Uiso 0.908(5) 1 calc GR . P A 1
H24B H 0.4010 0.3018 0.6587 0.107 Uiso 0.908(5) 1 calc GR . P A 1
H24C H 0.4248 0.3644 0.7031 0.107 Uiso 0.908(5) 1 calc GR . P A 1
C25 C 0.364(3) 0.489(2) 0.7281(18) 0.067(5) Uani 0.908(5) 1 d D U P A 1
H25A H 0.3645 0.5333 0.7041 0.100 Uiso 0.908(5) 1 calc GR . P A 1
H25B H 0.4146 0.4621 0.7252 0.100 Uiso 0.908(5) 1 calc GR . P A 1
H25C H 0.3553 0.5052 0.7661 0.100 Uiso 0.908(5) 1 calc GR . P A 1
C26 C 0.191(3) 0.519(2) 0.7529(17) 0.066(5) Uani 0.908(5) 1 d D U P A 1
H26A H 0.1575 0.5505 0.7295 0.098 Uiso 0.908(5) 1 calc GR . P A 1
H26B H 0.2394 0.5465 0.7636 0.098 Uiso 0.908(5) 1 calc GR . P A 1
H26C H 0.1611 0.5044 0.7859 0.098 Uiso 0.908(5) 1 calc GR . P A 1
C27 C 0.065(2) 0.430(2) 0.7266(17) 0.066(5) Uani 0.908(5) 1 d D U P A 1
H27A H 0.0658 0.4811 0.7416 0.099 Uiso 0.908(5) 1 calc GR . P A 1
H27B H 0.0453 0.3948 0.7545 0.099 Uiso 0.908(5) 1 calc GR . P A 1
H27C H 0.0294 0.4283 0.6946 0.099 Uiso 0.908(5) 1 calc GR . P A 1
C28 C 0.096(2) 0.290(2) 0.6635(17) 0.069(6) Uani 0.908(5) 1 d D U P A 1
H28A H 0.0671 0.2752 0.6967 0.104 Uiso 0.908(5) 1 calc GR . P A 1
H28B H 0.1172 0.2448 0.6453 0.104 Uiso 0.908(5) 1 calc GR . P A 1
H28C H 0.0601 0.3166 0.6386 0.104 Uiso 0.908(5) 1 calc GR . P A 1
Co4 Co 0.2390(3) 0.2962(3) 0.4363(3) 0.0567(13) Uani 0.908(5) 1 d D U P A 1
Ga1 Ga 0.2345(3) 0.3440(3) 0.5274(2) 0.0590(11) Uani 0.908(5) 1 d D U P A 1
Ga2 Ga 0.3190(3) 0.4003(3) 0.4284(2) 0.0647(12) Uani 0.908(5) 1 d D U P A 1
Ga3 Ga 0.1443(3) 0.3853(3) 0.4252(2) 0.0630(12) Uani 0.908(5) 1 d D U P A 1
I1 I 0.10331(16) 0.42637(16) 0.53939(12) 0.0690(9) Uani 0.908(5) 1 d D U P A 1
I2 I 0.35302(17) 0.44740(17) 0.53767(11) 0.0724(9) Uani 0.908(5) 1 d D U P A 1
I3 I 0.2172(2) 0.51882(14) 0.40282(13) 0.0703(9) Uani 0.908(5) 1 d D U P A 1
I4 I 0.45289(17) 0.4349(2) 0.38461(14) 0.0836(11) Uani 0.908(5) 1 d D U P A 1
I5 I 0.00867(18) 0.39425(19) 0.37891(15) 0.0812(10) Uani 0.908(5) 1 d D U P A 1
C1A C 0.231(3) 0.730(3) 0.578(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C2A C 0.228(4) 0.800(3) 0.538(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C3A C 0.212(8) 0.866(3) 0.565(3) 0.075(6) Uani 0.092(5) 1 d D U P A 2
H3A H 0.2089 0.9120 0.5446 0.091 Uiso 0.092(5) 1 calc R . P A 2
C4A C 0.199(11) 0.868(4) 0.623(3) 0.075(6) Uani 0.092(5) 1 d D U P A 2
H4A H 0.1872 0.9153 0.6390 0.090 Uiso 0.092(5) 1 calc R . P A 2
C5A C 0.202(10) 0.815(4) 0.653(3) 0.074(6) Uani 0.092(5) 1 d D U P A 2
H5A H 0.1949 0.8211 0.6911 0.089 Uiso 0.092(5) 1 calc R . P A 2
C6A C 0.218(5) 0.739(4) 0.631(2) 0.074(5) Uani 0.092(5) 1 d D U P A 2
C7A C 0.241(3) 0.793(2) 0.483(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C8A C 0.318(3) 0.783(2) 0.459(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C9A C 0.318(3) 0.772(3) 0.401(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C10A C 0.253(3) 0.768(3) 0.367(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C11A C 0.179(3) 0.779(3) 0.390(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C12A C 0.171(3) 0.789(3) 0.449(2) 0.076(5) Uani 0.092(5) 1 d D U P A 2
C13A C 0.387(4) 0.790(6) 0.497(4) 0.076(8) Uani 0.092(5) 1 d D U P A 2
H13D H 0.4371 0.7820 0.4764 0.115 Uiso 0.092(5) 1 calc R . P A 2
H13E H 0.3876 0.8397 0.5137 0.115 Uiso 0.092(5) 1 calc R . P A 2
H13F H 0.3827 0.7512 0.5256 0.115 Uiso 0.092(5) 1 calc R . P A 2
C14A C 0.397(4) 0.765(7) 0.374(4) 0.076(8) Uani 0.092(5) 1 d D U P A 2
H14D H 0.4392 0.7681 0.4025 0.114 Uiso 0.092(5) 1 calc R . P A 2
H14E H 0.4011 0.7161 0.3556 0.114 Uiso 0.092(5) 1 calc R . P A 2
H14F H 0.4044 0.8056 0.3478 0.114 Uiso 0.092(5) 1 calc R . P A 2
C15A C 0.254(6) 0.754(7) 0.307(2) 0.076(8) Uani 0.092(5) 1 d D U P A 2
H15D H 0.3092 0.7478 0.2944 0.113 Uiso 0.092(5) 1 calc R . P A 2
H15E H 0.2230 0.7087 0.2985 0.113 Uiso 0.092(5) 1 calc R . P A 2
H15F H 0.2298 0.7974 0.2876 0.113 Uiso 0.092(5) 1 calc R . P A 2
C16A C 0.109(5) 0.779(7) 0.354(3) 0.076(8) Uani 0.092(5) 1 d D U P A 2
H16D H 0.0601 0.7870 0.3755 0.114 Uiso 0.092(5) 1 calc R . P A 2
H16E H 0.1142 0.8199 0.3269 0.114 Uiso 0.092(5) 1 calc R . P A 2
H16F H 0.1051 0.7308 0.3345 0.114 Uiso 0.092(5) 1 calc R . P A 2
C17A C 0.093(4) 0.801(6) 0.475(4) 0.076(8) Uani 0.092(5) 1 d D U P A 2
H17D H 0.0498 0.7968 0.4480 0.113 Uiso 0.092(5) 1 calc R . P A 2
H17E H 0.0845 0.7638 0.5042 0.113 Uiso 0.092(5) 1 calc R . P A 2
H17F H 0.0914 0.8520 0.4914 0.113 Uiso 0.092(5) 1 calc R . P A 2
C18A C 0.225(5) 0.669(4) 0.665(2) 0.072(5) Uani 0.092(5) 1 d D U P A 2
C19A C 0.154(5) 0.631(6) 0.689(4) 0.070(5) Uani 0.092(5) 1 d D U P A 2
C20A C 0.170(7) 0.563(6) 0.722(5) 0.069(5) Uani 0.092(5) 1 d D U P A 2
C21A C 0.253(8) 0.539(6) 0.728(5) 0.068(4) Uani 0.092(5) 1 d D U P A 2
C22A C 0.312(6) 0.577(6) 0.704(5) 0.069(5) Uani 0.092(5) 1 d D U P A 2
C23A C 0.302(5) 0.641(6) 0.673(5) 0.070(5) Uani 0.092(5) 1 d D U P A 2
C24A C 0.074(5) 0.652(9) 0.685(7) 0.070(10) Uani 0.092(5) 1 d D U P A 2
H24D H 0.0410 0.6162 0.7056 0.106 Uiso 0.092(5) 1 calc R . P A 2
H24E H 0.0670 0.7027 0.7006 0.106 Uiso 0.092(5) 1 calc R . P A 2
H24F H 0.0579 0.6523 0.6466 0.106 Uiso 0.092(5) 1 calc R . P A 2
C25A C 0.101(9) 0.521(9) 0.748(8) 0.067(6) Uani 0.092(5) 1 d D U P A 2
H25D H 0.0508 0.5461 0.7394 0.101 Uiso 0.092(5) 1 calc R . P A 2
H25E H 0.1001 0.4691 0.7345 0.101 Uiso 0.092(5) 1 calc R . P A 2
H25F H 0.1087 0.5203 0.7882 0.101 Uiso 0.092(5) 1 calc R . P A 2
C26A C 0.272(10) 0.474(7) 0.758(6) 0.067(5) Uani 0.092(5) 1 d D U P A 2
H26D H 0.2237 0.4520 0.7734 0.101 Uiso 0.092(5) 1 calc R . P A 2
H26E H 0.2986 0.4376 0.7338 0.101 Uiso 0.092(5) 1 calc R . P A 2
H26F H 0.3091 0.4879 0.7878 0.101 Uiso 0.092(5) 1 calc R . P A 2
C27A C 0.401(7) 0.545(10) 0.714(9) 0.068(7) Uani 0.092(5) 1 d D U P A 2
H27D H 0.4405 0.5762 0.6943 0.102 Uiso 0.092(5) 1 calc R . P A 2
H27E H 0.4133 0.5447 0.7529 0.102 Uiso 0.092(5) 1 calc R . P A 2
H27F H 0.4045 0.4929 0.6995 0.102 Uiso 0.092(5) 1 calc R . P A 2
C28A C 0.373(6) 0.683(9) 0.647(7) 0.071(10) Uani 0.092(5) 1 d D U P A 2
H28D H 0.3531 0.7266 0.6270 0.106 Uiso 0.092(5) 1 calc R . P A 2
H28E H 0.4097 0.6991 0.6760 0.106 Uiso 0.092(5) 1 calc R . P A 2
H28F H 0.4009 0.6488 0.6219 0.106 Uiso 0.092(5) 1 calc R . P A 2
Co4A Co 0.2385(15) 0.6914(14) 0.4365(12) 0.076(5) Uani 0.092(5) 1 d D U P A 2
Ga1A Ga 0.2307(14) 0.6441(15) 0.5278(10) 0.077(4) Uani 0.092(5) 1 d D U P A 2
Ga2A Ga 0.1398(12) 0.6027(16) 0.4275(10) 0.076(5) Uani 0.092(5) 1 d D U P A 2
Ga3A Ga 0.3142(11) 0.5872(16) 0.4265(10) 0.075(5) Uani 0.092(5) 1 d D U P A 2
I1A I 0.3452(14) 0.5425(17) 0.5408(9) 0.080(4) Uani 0.092(5) 1 d D U P A 2
I2A I 0.0928(14) 0.5658(18) 0.5367(9) 0.084(5) Uani 0.092(5) 1 d D U P A 2
I3A I 0.2170(13) 0.4675(13) 0.4050(10) 0.071(4) Uani 0.092(5) 1 d D U P A 2
I4A I 0.0046(13) 0.596(2) 0.3795(12) 0.085(7) Uani 0.092(5) 1 d D U P A 2
I5A I 0.4494(13) 0.555(2) 0.3847(12) 0.087(7) Uani 0.092(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.58(6) . ?
C1 C6 1.31(6) . ?
C1 Ga1 1.95(4) . ?
C2 C3 1.37(6) . ?
C2 C7 1.38(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.43(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.20(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.46(6) . ?
C6 C18 1.51(6) . ?
C7 C8 1.43(3) . ?
C7 C12 1.43(3) . ?
C7 Co4 2.13(3) . ?
C8 C9 1.44(4) . ?
C8 C13 1.48(3) . ?
C8 Co4 2.18(3) . ?
C9 C10 1.37(3) . ?
C9 C14 1.48(3) . ?
C9 Co4 2.13(3) . ?
C10 C11 1.37(3) . ?
C10 C15 1.48(3) . ?
C10 Co4 2.20(3) . ?
C11 C12 1.44(4) . ?
C11 C16 1.48(3) . ?
C11 Co4 2.15(3) . ?
C12 C17 1.48(3) . ?
C12 Co4 2.08(3) . ?
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 1.48(6) . ?
C18 C23 1.39(5) . ?
C19 C20 1.48(6) . ?
C19 C24 1.38(6) . ?
C20 C21 1.45(6) . ?
C20 C25 1.50(6) . ?
C21 C22 1.34(6) . ?
C21 C26 1.41(6) . ?
C22 C23 1.36(6) . ?
C22 C27 1.61(5) . ?
C23 C28 1.53(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 . ?
Co4 Ga1 2.381(8) . ?
Co4 Ga2 2.287(8) . ?
Co4 Ga3 2.252(7) . ?
Ga1 Ga2 2.970(7) . ?
Ga1 Ga3 3.005(7) . ?
Ga1 I1 2.648(5) . ?
Ga1 I2 2.709(5) . ?
Ga2 Ga3 2.930(7) . ?
Ga2 I2 2.850(6) . ?
Ga2 I3 2.776(6) . ?
Ga2 I4 2.551(6) . ?
Ga3 I1 2.960(6) . ?
Ga3 I3 2.719(6) . ?
Ga3 I5 2.534(5) . ?
C1A C2A 1.59(6) . ?
C1A C6A 1.31(6) . ?
C1A Ga1A 1.96(4) . ?
C2A C3A 1.37(6) . ?
C2A C7A 1.38(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.43(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.20(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.46(6) . ?
C6A C18A 1.51(6) . ?
C7A C8A 1.43(4) . ?
C7A C12A 1.43(4) . ?
C7A Co4A 2.13(4) . ?
C8A C9A 1.44(4) . ?
C8A C13A 1.48(3) . ?
C8A Co4A 2.18(3) . ?
C9A C10A 1.37(4) . ?
C9A C14A 1.48(3) . ?
C9A Co4A 2.13(3) . ?
C10A C11A 1.37(4) . ?
C10A C15A 1.48(3) . ?
C10A Co4A 2.20(4) . ?
C11A C12A 1.44(4) . ?
C11A C16A 1.48(3) . ?
C11A Co4A 2.15(3) . ?
C12A C17A 1.48(3) . ?
C12A Co4A 2.08(3) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A C19A 1.48(6) . ?
C18A C23A 1.39(6) . ?
C19A C20A 1.49(6) . ?
C19A C24A 1.38(6) . ?
C20A C21A 1.45(6) . ?
C20A C25A 1.50(6) . ?
C21A C22A 1.34(6) . ?
C21A C26A 1.41(7) . ?
C22A C23A 1.36(6) . ?
C22A C27A 1.61(6) . ?
C23A C28A 1.53(6) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
Co4A Ga1A 2.382(17) . ?
Co4A Ga2A 2.288(16) . ?
Co4A Ga3A 2.253(16) . ?
Ga1A Ga2A 2.970(18) . ?
Ga1A Ga3A 3.011(17) . ?
Ga1A I1A 2.647(18) . ?
Ga1A I2A 2.697(18) . ?
Ga2A Ga3A 2.923(18) . ?
Ga2A I2A 2.854(19) . ?
Ga2A I3A 2.777(19) . ?
Ga2A I4A 2.546(16) . ?
Ga3A I1A 2.946(19) . ?
Ga3A I3A 2.724(19) . ?
Ga3A I5A 2.541(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ga1 103(3) . . ?
C6 C1 C2 119(4) . . ?
C6 C1 Ga1 137(3) . . ?
C3 C2 C1 113(4) . . ?
C3 C2 C7 124(4) . . ?
C7 C2 C1 122(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 121(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 117.2 . . ?
C5 C4 C3 126(4) . . ?
C5 C4 H4 117.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121(4) . . ?
C1 C6 C18 114(3) . . ?
C5 C6 C18 125(3) . . ?
C2 C7 C8 121(2) . . ?
C2 C7 C12 119(2) . . ?
C2 C7 Co4 127(2) . . ?
C8 C7 Co4 72.4(15) . . ?
C12 C7 C8 119(4) . . ?
C12 C7 Co4 68.2(18) . . ?
C7 C8 C9 115(2) . . ?
C7 C8 C13 116(3) . . ?
C7 C8 Co4 68.9(13) . . ?
C9 C8 C13 129(3) . . ?
C9 C8 Co4 68.8(12) . . ?
C13 C8 Co4 132.5(16) . . ?
C8 C9 C14 116(3) . . ?
C8 C9 Co4 72.3(12) . . ?
C10 C9 C8 128(2) . . ?
C10 C9 C14 117(3) . . ?
C10 C9 Co4 74.3(16) . . ?
C14 C9 Co4 132.3(16) . . ?
C9 C10 C11 116(3) . . ?
C9 C10 C15 127(3) . . ?
C9 C10 Co4 69.0(16) . . ?
C11 C10 C15 117(2) . . ?
C11 C10 Co4 69.7(18) . . ?
C15 C10 Co4 131(2) . . ?
C10 C11 C12 121(2) . . ?
C10 C11 C16 117(3) . . ?
C10 C11 Co4 73.6(17) . . ?
C12 C11 C16 122(3) . . ?
C12 C11 Co4 67.5(16) . . ?
C16 C11 Co4 133(2) . . ?
C7 C12 C11 120(2) . . ?
C7 C12 C17 117(3) . . ?
C7 C12 Co4 72.2(15) . . ?
C11 C12 C17 122(3) . . ?
C11 C12 Co4 72.8(16) . . ?
C17 C12 Co4 132(2) . . ?
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 121(3) . . ?
C23 C18 C6 117(3) . . ?
C23 C18 C19 122(4) . . ?
C18 C19 C20 116(3) . . ?
C24 C19 C18 129(4) . . ?
C24 C19 C20 115(4) . . ?
C19 C20 C25 120(4) . . ?
C21 C20 C19 117(4) . . ?
C21 C20 C25 123(4) . . ?
C22 C21 C20 122(4) . . ?
C22 C21 C26 118(4) . . ?
C26 C21 C20 121(4) . . ?
C21 C22 C23 124(4) . . ?
C21 C22 C27 116(4) . . ?
C23 C22 C27 120(4) . . ?
C18 C23 C28 119(4) . . ?
C22 C23 C18 119(4) . . ?
C22 C23 C28 122(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 . . ?
C7 Co4 C8 38.7(9) . . ?
C7 Co4 C10 83.3(13) . . ?
C7 Co4 C11 71.0(12) . . ?
C7 Co4 Ga1 78.8(10) . . ?
C7 Co4 Ga2 130.5(7) . . ?
C7 Co4 Ga3 137.6(7) . . ?
C8 Co4 C10 70.2(11) . . ?
C8 Co4 Ga1 93.6(8) . . ?
C8 Co4 Ga2 168.7(9) . . ?
C8 Co4 Ga3 107.1(8) . . ?
C9 Co4 C7 68.9(11) . . ?
C9 Co4 C8 38.9(11) . . ?
C9 Co4 C10 36.7(9) . . ?
C9 Co4 C11 65.7(12) . . ?
C9 Co4 Ga1 130.7(9) . . ?
C9 Co4 Ga2 150.0(9) . . ?
C9 Co4 Ga3 98.7(7) . . ?
C10 Co4 Ga1 161.8(9) . . ?
C10 Co4 Ga2 115.6(8) . . ?
C10 Co4 Ga3 111.3(8) . . ?
C11 Co4 C8 82.5(12) . . ?
C11 Co4 C10 36.7(9) . . ?
C11 Co4 Ga1 135.9(9) . . ?
C11 Co4 Ga2 96.8(8) . . ?
C11 Co4 Ga3 142.4(9) . . ?
C12 Co4 C7 39.6(9) . . ?
C12 Co4 C8 70.7(12) . . ?
C12 Co4 C9 80.6(12) . . ?
C12 Co4 C10 69.8(12) . . ?
C12 Co4 C11 39.7(12) . . ?
C12 Co4 Ga1 97.5(9) . . ?
C12 Co4 Ga2 101.6(9) . . ?
C12 Co4 Ga3 177.2(10) . . ?
Ga2 Co4 Ga1 79.0(3) . . ?
Ga3 Co4 Ga1 80.8(3) . . ?
Ga3 Co4 Ga2 80.4(3) . . ?
C1 Ga1 Co4 108.5(13) . . ?
C1 Ga1 Ga2 134.7(10) . . ?
C1 Ga1 Ga3 141.6(11) . . ?
C1 Ga1 I1 117.9(10) . . ?
C1 Ga1 I2 110.6(9) . . ?
Co4 Ga1 Ga2 49.10(19) . . ?
Co4 Ga1 Ga3 47.73(18) . . ?
Co4 Ga1 I1 109.0(2) . . ?
Co4 Ga1 I2 107.7(2) . . ?
Ga2 Ga1 Ga3 58.72(17) . . ?
I1 Ga1 Ga2 107.3(2) . . ?
I1 Ga1 Ga3 62.77(15) . . ?
I1 Ga1 I2 102.69(18) . . ?
I2 Ga1 Ga2 60.04(15) . . ?
I2 Ga1 Ga3 106.1(2) . . ?
Co4 Ga2 Ga1 51.9(2) . . ?
Co4 Ga2 Ga3 49.29(19) . . ?
Co4 Ga2 I2 105.9(3) . . ?
Co4 Ga2 I3 105.9(2) . . ?
Co4 Ga2 I4 137.8(3) . . ?
Ga3 Ga2 Ga1 61.23(16) . . ?
I2 Ga2 Ga1 55.44(14) . . ?
I2 Ga2 Ga3 104.47(19) . . ?
I3 Ga2 Ga1 98.45(19) . . ?
I3 Ga2 Ga3 56.84(15) . . ?
I3 Ga2 I2 96.29(18) . . ?
I4 Ga2 Ga1 146.9(2) . . ?
I4 Ga2 Ga3 151.9(2) . . ?
I4 Ga2 I2 98.44(18) . . ?
I4 Ga2 I3 105.0(2) . . ?
Co4 Ga3 Ga1 51.5(2) . . ?
Co4 Ga3 Ga2 50.3(2) . . ?
Co4 Ga3 I1 102.8(2) . . ?
Co4 Ga3 I3 108.8(2) . . ?
Co4 Ga3 I5 136.4(3) . . ?
Ga2 Ga3 Ga1 60.04(16) . . ?
Ga2 Ga3 I1 100.50(18) . . ?
I1 Ga3 Ga1 52.72(13) . . ?
I3 Ga3 Ga1 98.90(19) . . ?
I3 Ga3 Ga2 58.72(15) . . ?
I3 Ga3 I1 94.47(17) . . ?
I5 Ga3 Ga1 146.4(2) . . ?
I5 Ga3 Ga2 153.6(2) . . ?
I5 Ga3 I1 101.40(18) . . ?
I5 Ga3 I3 104.9(2) . . ?
Ga1 I1 Ga3 64.52(15) . . ?
Ga1 I2 Ga2 64.53(16) . . ?
Ga3 I3 Ga2 64.44(16) . . ?
C2A C1A Ga1A 103(3) . . ?
C6A C1A C2A 119(4) . . ?
C6A C1A Ga1A 136(4) . . ?
C3A C2A C1A 113(4) . . ?
C3A C2A C7A 125(4) . . ?
C7A C2A C1A 122(4) . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 121(5) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 117.2 . . ?
C5A C4A C3A 126(5) . . ?
C5A C4A H4A 117.2 . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 121(5) . . ?
C6A C5A H5A 119.7 . . ?
C1A C6A C5A 121(5) . . ?
C1A C6A C18A 115(3) . . ?
C5A C6A C18A 125(3) . . ?
C2A C7A C8A 123(3) . . ?
C2A C7A C12A 117(3) . . ?
C2A C7A Co4A 126(3) . . ?
C8A C7A C12A 119(4) . . ?
C8A C7A Co4A 72.3(18) . . ?
C12A C7A Co4A 68(2) . . ?
C7A C8A C9A 115(3) . . ?
C7A C8A C13A 116(4) . . ?
C7A C8A Co4A 69.0(15) . . ?
C9A C8A C13A 129(4) . . ?
C9A C8A Co4A 68.8(15) . . ?
C13A C8A Co4A 133(4) . . ?
C8A C9A C14A 116(4) . . ?
C8A C9A Co4A 72.2(15) . . ?
C10A C9A C8A 128(3) . . ?
C10A C9A C14A 116(4) . . ?
C10A C9A Co4A 74.3(18) . . ?
C14A C9A Co4A 133(4) . . ?
C9A C10A C15A 127(4) . . ?
C9A C10A Co4A 69.0(18) . . ?
C11A C10A C9A 116(3) . . ?
C11A C10A C15A 117(3) . . ?
C11A C10A Co4A 70(2) . . ?
C15A C10A Co4A 132(4) . . ?
C10A C11A C12A 122(3) . . ?
C10A C11A C16A 117(4) . . ?
C10A C11A Co4A 73.5(19) . . ?
C12A C11A C16A 121(4) . . ?
C12A C11A Co4A 67.5(18) . . ?
C16A C11A Co4A 133(4) . . ?
C7A C12A C11A 120(3) . . ?
C7A C12A C17A 117(4) . . ?
C7A C12A Co4A 72.2(18) . . ?
C11A C12A C17A 122(4) . . ?
C11A C12A Co4A 72.9(19) . . ?
C17A C12A Co4A 132(4) . . ?
C8A C13A H13D 109.5 . . ?
C8A C13A H13E 109.5 . . ?
C8A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C9A C14A H14D 109.5 . . ?
C9A C14A H14E 109.5 . . ?
C9A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C10A C15A H15D 109.5 . . ?
C10A C15A H15E 109.5 . . ?
C10A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C19A C18A C6A 122(4) . . ?
C23A C18A C6A 116(4) . . ?
C23A C18A C19A 122(4) . . ?
C18A C19A C20A 116(4) . . ?
C24A C19A C18A 129(5) . . ?
C24A C19A C20A 115(5) . . ?
C19A C20A C25A 120(4) . . ?
C21A C20A C19A 117(4) . . ?
C21A C20A C25A 123(5) . . ?
C22A C21A C20A 122(5) . . ?
C22A C21A C26A 118(5) . . ?
C26A C21A C20A 121(5) . . ?
C21A C22A C23A 124(5) . . ?
C21A C22A C27A 116(5) . . ?
C23A C22A C27A 120(5) . . ?
C18A C23A C28A 119(5) . . ?
C22A C23A C18A 119(4) . . ?
C22A C23A C28A 122(5) . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C20A C25A H25D 109.5 . . ?
C20A C25A H25E 109.5 . . ?
C20A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C21A C26A H26D 109.5 . . ?
C21A C26A H26E 109.5 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C7A Co4A C8A 38.7(10) . . ?
C7A Co4A C10A 83.3(16) . . ?
C7A Co4A C11A 71.0(14) . . ?
C7A Co4A Ga1A 78.7(13) . . ?
C7A Co4A Ga2A 130.3(13) . . ?
C7A Co4A Ga3A 138.1(13) . . ?
C8A Co4A C10A 70.4(13) . . ?
C8A Co4A Ga1A 93.6(13) . . ?
C8A Co4A Ga2A 168.5(15) . . ?
C8A Co4A Ga3A 107.5(14) . . ?
C9A Co4A C7A 68.9(14) . . ?
C9A Co4A C8A 39.0(12) . . ?
C9A Co4A C10A 36.8(9) . . ?
C9A Co4A C11A 65.6(15) . . ?
C9A Co4A Ga1A 130.8(14) . . ?
C9A Co4A Ga2A 150.1(15) . . ?
C9A Co4A Ga3A 99.0(13) . . ?
C10A Co4A Ga1A 161.8(14) . . ?
C10A Co4A Ga2A 115.5(14) . . ?
C10A Co4A Ga3A 111.3(14) . . ?
C11A Co4A C8A 82.5(15) . . ?
C11A Co4A C10A 36.6(9) . . ?
C11A Co4A Ga1A 135.7(14) . . ?
C11A Co4A Ga2A 96.6(14) . . ?
C11A Co4A Ga3A 142.2(15) . . ?
C12A Co4A C7A 39.6(10) . . ?
C12A Co4A C8A 70.7(15) . . ?
C12A Co4A C9A 80.6(15) . . ?
C12A Co4A C10A 69.7(14) . . ?
C12A Co4A C11A 39.6(12) . . ?
C12A Co4A Ga1A 97.5(13) . . ?
C12A Co4A Ga2A 101.3(14) . . ?
C12A Co4A Ga3A 177.7(15) . . ?
Ga2A Co4A Ga1A 79.0(6) . . ?
Ga3A Co4A Ga1A 81.0(7) . . ?
Ga3A Co4A Ga2A 80.1(7) . . ?
C1A Ga1A Co4A 108.5(16) . . ?
C1A Ga1A Ga2A 135.7(15) . . ?
C1A Ga1A Ga3A 140.8(16) . . ?
C1A Ga1A I1A 116.6(15) . . ?
C1A Ga1A I2A 110.7(15) . . ?
Co4A Ga1A Ga2A 49.1(5) . . ?
Co4A Ga1A Ga3A 47.6(5) . . ?
Co4A Ga1A I1A 108.2(7) . . ?
Co4A Ga1A I2A 107.7(8) . . ?
Ga2A Ga1A Ga3A 58.5(5) . . ?
I1A Ga1A Ga2A 107.4(7) . . ?
I1A Ga1A Ga3A 62.4(5) . . ?
I1A Ga1A I2A 104.8(10) . . ?
I2A Ga1A Ga2A 60.2(5) . . ?
I2A Ga1A Ga3A 106.8(7) . . ?
Co4A Ga2A Ga1A 51.9(5) . . ?
Co4A Ga2A Ga3A 49.4(5) . . ?
Co4A Ga2A I2A 105.4(7) . . ?
Co4A Ga2A I3A 106.2(7) . . ?
Co4A Ga2A I4A 135.8(12) . . ?
Ga3A Ga2A Ga1A 61.5(5) . . ?
I2A Ga2A Ga1A 55.1(5) . . ?
I2A Ga2A Ga3A 105.1(7) . . ?
I3A Ga2A Ga1A 98.0(7) . . ?
I3A Ga2A Ga3A 57.0(5) . . ?
I3A Ga2A I2A 96.5(9) . . ?
I4A Ga2A Ga1A 147.5(10) . . ?
I4A Ga2A Ga3A 150.9(10) . . ?
I4A Ga2A I2A 100.0(9) . . ?
I4A Ga2A I3A 106.1(10) . . ?
Co4A Ga3A Ga1A 51.4(5) . . ?
Co4A Ga3A Ga2A 50.5(5) . . ?
Co4A Ga3A I1A 102.5(7) . . ?
Co4A Ga3A I3A 109.1(7) . . ?
Co4A Ga3A I5A 136.7(12) . . ?
Ga2A Ga3A Ga1A 60.0(4) . . ?
Ga2A Ga3A I1A 101.1(7) . . ?
I1A Ga3A Ga1A 52.7(5) . . ?
I3A Ga3A Ga1A 98.2(7) . . ?
I3A Ga3A Ga2A 58.8(5) . . ?
I3A Ga3A I1A 94.4(9) . . ?
I5A Ga3A Ga1A 144.7(10) . . ?
I5A Ga3A Ga2A 155.3(10) . . ?
I5A Ga3A I1A 99.4(9) . . ?
I5A Ga3A I3A 105.9(10) . . ?
Ga1A I1A Ga3A 64.9(5) . . ?
Ga1A I2A Ga2A 64.6(5) . . ?
Ga3A I3A Ga2A 64.2(5) . . ?

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
C1 C2 C3 C4 0.5(19) . . . . ?
C1 C2 C7 C8 -82(2) . . . . ?
C1 C2 C7 C12 92(2) . . . . ?
C1 C2 C7 Co4 9(2) . . . . ?
C1 C6 C18 C19 -89(2) . . . . ?
C1 C6 C18 C23 91(3) . . . . ?
C2 C1 C6 C5 4(3) . . . . ?
C2 C1 C6 C18 177.9(18) . . . . ?
C2 C3 C4 C5 -1(5) . . . . ?
C2 C7 C8 C9 176(3) . . . . ?
C2 C7 C8 C13 -5(3) . . . . ?
C2 C7 C8 Co4 123(3) . . . . ?
C2 C7 C12 C11 -178(3) . . . . ?
C2 C7 C12 C17 8(4) . . . . ?
C2 C7 C12 Co4 -121(3) . . . . ?
C3 C2 C7 C8 94(2) . . . . ?
C3 C2 C7 C12 -92(3) . . . . ?
C3 C2 C7 Co4 -174.8(16) . . . . ?
C3 C4 C5 C6 2(5) . . . . ?
C4 C5 C6 C1 -4(5) . . . . ?
C4 C5 C6 C18 -177(3) . . . . ?
C5 C6 C18 C19 84(3) . . . . ?
C5 C6 C18 C23 -96(3) . . . . ?
C6 C1 C2 C3 -2.5(18) . . . . ?
C6 C1 C2 C7 174(2) . . . . ?
C6 C18 C19 C20 179.6(17) . . . . ?
C6 C18 C19 C24 -3(2) . . . . ?
C6 C18 C23 C22 -180(2) . . . . ?
C6 C18 C23 C28 1(3) . . . . ?
C7 C2 C3 C4 -176(2) . . . . ?
C7 C8 C9 C10 -0.5(19) . . . . ?
C7 C8 C9 C14 178.0(17) . . . . ?
C7 C8 C9 Co4 -53.0(8) . . . . ?
C8 C7 C12 C11 -3(3) . . . . ?
C8 C7 C12 C17 -177.6(19) . . . . ?
C8 C7 C12 Co4 53.3(14) . . . . ?
C8 C9 C10 C11 1(4) . . . . ?
C8 C9 C10 C15 -178(2) . . . . ?
C8 C9 C10 Co4 -51.7(17) . . . . ?
C9 C10 C11 C12 -3(4) . . . . ?
C9 C10 C11 C16 177(3) . . . . ?
C9 C10 C11 Co4 -53(2) . . . . ?
C10 C11 C12 C7 4(4) . . . . ?
C10 C11 C12 C17 178(3) . . . . ?
C10 C11 C12 Co4 -52(3) . . . . ?
C12 C7 C8 C9 1.6(16) . . . . ?
C12 C7 C8 C13 -179(2) . . . . ?
C12 C7 C8 Co4 -51.3(17) . . . . ?
C13 C8 C9 C10 -179(3) . . . . ?
C13 C8 C9 C14 -1(2) . . . . ?
C13 C8 C9 Co4 128(2) . . . . ?
C14 C9 C10 C11 -177(3) . . . . ?
C14 C9 C10 C15 4(4) . . . . ?
C14 C9 C10 Co4 129.8(19) . . . . ?
C15 C10 C11 C12 176(3) . . . . ?
C15 C10 C11 C16 -4(4) . . . . ?
C15 C10 C11 Co4 126(3) . . . . ?
C16 C11 C12 C7 -176(3) . . . . ?
C16 C11 C12 C17 -2(5) . . . . ?
C16 C11 C12 Co4 128(3) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C18 C19 C20 C25 -179(2) . . . . ?
C19 C18 C23 C22 1(4) . . . . ?
C19 C18 C23 C28 -178(2) . . . . ?
C19 C20 C21 C22 1(5) . . . . ?
C19 C20 C21 C26 -179(3) . . . . ?
C20 C21 C22 C23 -1(6) . . . . ?
C20 C21 C22 C27 179(3) . . . . ?
C21 C22 C23 C18 0(5) . . . . ?
C21 C22 C23 C28 179(3) . . . . ?
C23 C18 C19 C20 -1(2) . . . . ?
C23 C18 C19 C24 177(3) . . . . ?
C24 C19 C20 C21 -178(3) . . . . ?
C24 C19 C20 C25 3(4) . . . . ?
C25 C20 C21 C22 -180(3) . . . . ?
C25 C20 C21 C26 1(5) . . . . ?
C26 C21 C22 C23 178(3) . . . . ?
C26 C21 C22 C27 -1(5) . . . . ?
C27 C22 C23 C18 -180(3) . . . . ?
C27 C22 C23 C28 -1(5) . . . . ?
Co4 C7 C8 C9 52.9(8) . . . . ?
Co4 C7 C8 C13 -128.1(18) . . . . ?
Co4 C7 C12 C11 -57(2) . . . . ?
Co4 C7 C12 C17 129(3) . . . . ?
Co4 C8 C9 C10 52(2) . . . . ?
Co4 C8 C9 C14 -129.0(17) . . . . ?
Co4 C9 C10 C11 53(3) . . . . ?
Co4 C9 C10 C15 -126(3) . . . . ?
Co4 C10 C11 C12 50(3) . . . . ?
Co4 C10 C11 C16 -131(3) . . . . ?
Co4 C11 C12 C7 56(2) . . . . ?
Co4 C11 C12 C17 -130(3) . . . . ?
Ga1 C1 C2 C3 177.7(16) . . . . ?
Ga1 C1 C2 C7 -5.9(17) . . . . ?
Ga1 C1 C6 C5 -176(3) . . . . ?
Ga1 C1 C6 C18 -2(4) . . . . ?
C1A C2A C3A C4A 0(2) . . . . ?
C1A C2A C7A C8A -76(4) . . . . ?
C1A C2A C7A C12A 97(4) . . . . ?
C1A C2A C7A Co4A 15(5) . . . . ?
C1A C6A C18A C19A -108(6) . . . . ?
C1A C6A C18A C23A 72(7) . . . . ?
C2A C1A C6A C5A -2(5) . . . . ?
C2A C1A C6A C18A -178(3) . . . . ?
C2A C3A C4A C5A 1(7) . . . . ?
C2A C7A C8A C9A 175(4) . . . . ?
C2A C7A C8A C13A -7(6) . . . . ?
C2A C7A C8A Co4A 122(3) . . . . ?
C2A C7A C12A C11A -178(4) . . . . ?
C2A C7A C12A C17A 8(6) . . . . ?
C2A C7A C12A Co4A -121(3) . . . . ?
C3A C2A C7A C8A 104(5) . . . . ?
C3A C2A C7A C12A -82(5) . . . . ?
C3A C2A C7A Co4A -164(5) . . . . ?
C3A C4A C5A C6A -2(9) . . . . ?
C4A C5A C6A C1A 2(8) . . . . ?
C4A C5A C6A C18A 179(5) . . . . ?
C5A C6A C18A C19A 75(7) . . . . ?
C5A C6A C18A C23A -105(8) . . . . ?
C6A C1A C2A C3A 1(2) . . . . ?
C6A C1A C2A C7A -179(3) . . . . ?
C6A C18A C19A C20A -180(2) . . . . ?
C6A C18A C19A C24A 0(4) . . . . ?
C6A C18A C23A C22A -180(4) . . . . ?
C6A C18A C23A C28A 0(6) . . . . ?
C7A C2A C3A C4A 180(3) . . . . ?
C7A C8A C9A C10A -1(4) . . . . ?
C7A C8A C9A C14A 177(5) . . . . ?
C7A C8A C9A Co4A -53.2(19) . . . . ?
C8A C7A C12A C11A -4(5) . . . . ?
C8A C7A C12A C17A -178(5) . . . . ?
C8A C7A C12A Co4A 53(2) . . . . ?
C8A C9A C10A C11A 2(5) . . . . ?
C8A C9A C10A C15A -178(5) . . . . ?
C8A C9A C10A Co4A -52(3) . . . . ?
C9A C10A C11A C12A -3(6) . . . . ?
C9A C10A C11A C16A 177(5) . . . . ?
C9A C10A C11A Co4A -53(3) . . . . ?
C10A C11A C12A C7A 4(6) . . . . ?
C10A C11A C12A C17A 179(6) . . . . ?
C10A C11A C12A Co4A -52(4) . . . . ?
C12A C7A C8A C9A 2(4) . . . . ?
C12A C7A C8A C13A 180(5) . . . . ?
C12A C7A C8A Co4A -51(2) . . . . ?
C13A C8A C9A C10A -178(6) . . . . ?
C13A C8A C9A C14A 0(7) . . . . ?
C13A C8A C9A Co4A 129(6) . . . . ?
C14A C9A C10A C11A -177(5) . . . . ?
C14A C9A C10A C15A 3(8) . . . . ?
C14A C9A C10A Co4A 130(5) . . . . ?
C15A C10A C11A C12A 177(5) . . . . ?
C15A C10A C11A C16A -3(8) . . . . ?
C15A C10A C11A Co4A 127(5) . . . . ?
C16A C11A C12A C7A -176(5) . . . . ?
C16A C11A C12A C17A -1(8) . . . . ?
C16A C11A C12A Co4A 128(5) . . . . ?
C18A C19A C20A C21A 0(2) . . . . ?
C18A C19A C20A C25A 180(2) . . . . ?
C19A C18A C23A C22A 0(6) . . . . ?
C19A C18A C23A C28A -180(3) . . . . ?
C19A C20A C21A C22A -1(6) . . . . ?
C19A C20A C21A C26A -179(4) . . . . ?
C20A C21A C22A C23A 1(8) . . . . ?
C20A C21A C22A C27A -180(4) . . . . ?
C21A C22A C23A C18A -1(8) . . . . ?
C21A C22A C23A C28A 179(5) . . . . ?
C23A C18A C19A C20A 0(3) . . . . ?
C23A C18A C19A C24A 180(4) . . . . ?
C24A C19A C20A C21A -180(3) . . . . ?
C24A C19A C20A C25A 0(3) . . . . ?
C25A C20A C21A C22A 179(4) . . . . ?
C25A C20A C21A C26A 1(6) . . . . ?
C26A C21A C22A C23A 180(5) . . . . ?
C26A C21A C22A C27A -2(7) . . . . ?
C27A C22A C23A C18A -180(4) . . . . ?
C27A C22A C23A C28A 1(8) . . . . ?
Co4A C7A C8A C9A 53.1(19) . . . . ?
Co4A C7A C8A C13A -129(5) . . . . ?
Co4A C7A C12A C11A -57(3) . . . . ?
Co4A C7A C12A C17A 128(5) . . . . ?
Co4A C8A C9A C10A 52(3) . . . . ?
Co4A C8A C9A C14A -129(5) . . . . ?
Co4A C9A C10A C11A 53(3) . . . . ?
Co4A C9A C10A C15A -127(6) . . . . ?
Co4A C10A C11A C12A 49(3) . . . . ?
Co4A C10A C11A C16A -131(5) . . . . ?
Co4A C11A C12A C7A 56(3) . . . . ?
Co4A C11A C12A C17A -129(5) . . . . ?
Ga1A C1A C2A C3A 168(4) . . . . ?
Ga1A C1A C2A C7A -12(4) . . . . ?
Ga1A C1A C6A C5A -163(7) . . . . ?
Ga1A C1A C6A C18A 20(7) . . . . ?

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 -11 -2 0.1310 -0.0011 -11.0072 -2.0056 0.1410 0.6472 0.6996
0 11 2 0.1310 0.0011 11.0072 2.0056 -0.1410 -0.6472 -0.6996
11 0 -2 0.1310 11.0065 -0.0012 -2.0199 0.1767 0.7340 -0.6919
-11 0 2 0.1531 -11.0065 0.0012 2.0199 -0.1767 -0.7340 0.6919
-10 3 3 0.1445 -10.0046 3.0037 3.0200 -0.2392 -0.8419 0.4372
1 -1 -16 0.0157 0.9759 -1.0154 -16.0117 1.0161 0.0793 0.0255
-1 1 16 0.0010 -0.9759 1.0154 16.0117 -1.0161 -0.0793 -0.0255
1 -11 5 0.1188 1.0108 -11.0006 4.9969 -0.2964 0.7352 0.6253
-2 -11 4 0.1397 -1.9934 -11.0017 4.0014 -0.2470 0.5304 0.8165
-9 4 -7 0.1462 -9.0196 3.9949 -6.9873 0.3954 -0.8636 0.3266

_olex2_exptl_crystal_mounting_method 'mounted in fomblin film on micromount'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gatbla
_database_code_depnum_ccdc_archive 'CCDC 2004405'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;The University of Sydney
Australia
;
_audit_update_record             
;
2020-05-18 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_nottingham_internal_coll_name   GATBLA
_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   16/05/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 11/12/2012
_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_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 24/6/2014
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 24/6/2014
_refine_special_details          
;
 ?
;
_vrf_PLAT342_gatbla              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0297 Ang.  
RESPONSE: The low precision on C-C bonds is a consequence of the quality of the 
structure determination, and of locating light atoms accurately in the 
presence of large numbers of heavy atoms. 
;
_vrf_PLAT971_gatbla              
;
PROBLEM: Check Calcd Residual Density  0.06A From      I1       3.20 eA-3  
RESPONSE: Large residual density peaks are due to presence of iodine in the 
structure, and are due to inadequate absoprtion correction and fourier 
truncation effects.
;
_audit_creation_date             2014-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H33 Co Ga3 I5, C4 H8 Ga I3 O'
_chemical_formula_sum            'C32 H41 Co Ga4 I8 O'
_chemical_formula_weight         1794.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H41 Ga4 I8 Co O'
_chemical_oxdiff_usercomment     
'GATBLA #12111 MOUNTED IN FOMBLIN ON A MICROMOUNT FOR TB/DLK'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1625(9)
_cell_length_b                   13.8708(6)
_cell_length_c                   17.0402(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.025(5)
_cell_angle_gamma                90
_cell_volume                     4677.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.8352
_cell_measurement_theta_min      3.7692
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    46.944
_exptl_absorpt_correction_T_max  0.329
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.0635
_exptl_crystal_size_min          0.0434
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27808
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.011
_diffrn_reflns_theta_min         3.892
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -111.00  -28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627  -57.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   54.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6627 -125.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.6627  -38.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega -103.00  -40.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -30.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   68.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   61.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   98.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   88.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   60.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00   68.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   71.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -24.0000   16.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega   46.00   77.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00  112.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -125.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   65.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   88.00  149.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   66.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   65.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   74.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega  -69.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 20 omega  -69.00   16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627   57.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega -112.00  -19.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.6627  -57.0000 -120.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0084729000
_diffrn_orient_matrix_UB_12      0.0052837000
_diffrn_orient_matrix_UB_13      -0.0746524000
_diffrn_orient_matrix_UB_21      -0.0874798000
_diffrn_orient_matrix_UB_22      0.0338635000
_diffrn_orient_matrix_UB_23      -0.0197583000
_diffrn_orient_matrix_UB_31      0.0276651000
_diffrn_orient_matrix_UB_32      0.1055622000
_diffrn_orient_matrix_UB_33      0.0100638000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5988
_reflns_number_total             9227
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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)'
_refine_diff_density_max         2.799
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.379
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1530P)²+10.1289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2667
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I1 I 0.76155(6) 0.76605(8) 0.37647(7) 0.0472(3) Uani 1 1 d . . . . .
I2 I 0.59631(6) 0.58334(9) 0.33529(7) 0.0488(3) Uani 1 1 d . . . . .
I3 I 0.56403(7) 0.87456(10) 0.29218(8) 0.0554(3) Uani 1 1 d . . . . .
I4 I 0.70421(7) 1.05242(8) 0.42581(9) 0.0551(3) Uani 1 1 d . . . . .
I5 I 0.41918(6) 0.70872(13) 0.37095(9) 0.0677(4) Uani 1 1 d . . . . .
Ga1 Ga 0.68225(10) 0.66825(14) 0.45634(12) 0.0362(4) Uani 1 1 d . . . . .
Ga2 Ga 0.54410(11) 0.74753(17) 0.40516(13) 0.0446(5) Uani 1 1 d . . . . .
Ga3 Ga 0.65938(11) 0.88210(15) 0.43273(13) 0.0413(5) Uani 1 1 d . . . . .
Co1 Co 0.62112(13) 0.78105(18) 0.51956(16) 0.0347(6) Uani 1 1 d . . . . .
C1 C 0.7172(8) 0.5731(12) 0.5394(9) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.7554(9) 0.4873(13) 0.5363(11) 0.044(4) Uani 1 1 d . . . . .
C3 C 0.7685(11) 0.4286(13) 0.6020(12) 0.049(4) Uani 1 1 d . . . . .
H3 H 0.7933 0.3724 0.6000 0.059 Uiso 1 1 calc R . . . .
C4 C 0.7455(11) 0.4511(14) 0.6711(11) 0.050(4) Uani 1 1 d . . . . .
H4 H 0.7545 0.4098 0.7148 0.060 Uiso 1 1 calc R . . . .
C5 C 0.7090(9) 0.5352(13) 0.6755(11) 0.043(4) Uani 1 1 d . . . . .
H5 H 0.6942 0.5505 0.7224 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6946(8) 0.5961(13) 0.6103(11) 0.042(4) Uani 1 1 d . . . . .
C7 C 0.7810(9) 0.4658(12) 0.4593(10) 0.039(4) Uani 1 1 d . . . . .
C8 C 0.8401(9) 0.5082(11) 0.4466(12) 0.046(4) Uani 1 1 d . . . . .
C9 C 0.8622(10) 0.4934(15) 0.3758(16) 0.063(7) Uani 1 1 d . . . . .
C10 C 0.8259(12) 0.4291(16) 0.3204(14) 0.060(5) Uani 1 1 d . . . . .
C11 C 0.7675(9) 0.3803(13) 0.3334(11) 0.045(4) Uani 1 1 d . . . . .
C12 C 0.7470(9) 0.4005(11) 0.4050(13) 0.048(5) Uani 1 1 d . . . . .
C13 C 0.8800(10) 0.5733(14) 0.5106(15) 0.058(5) Uani 1 1 d . . . . .
H13A H 0.8769 0.6388 0.4921 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.9265 0.5536 0.5216 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.8617 0.5686 0.5586 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.9250(13) 0.5429(17) 0.3573(16) 0.072(6) Uani 1 1 d . . . . .
H14A H 0.9137 0.6072 0.3386 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.9416 0.5072 0.3168 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.9593 0.5454 0.4049 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.8511(14) 0.408(2) 0.2395(16) 0.078(8) Uani 1 1 d . . . . .
H15A H 0.8893 0.3659 0.2498 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.8639 0.4680 0.2179 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.8153 0.3789 0.2019 0.117 Uiso 1 1 calc GR . . . .
C16 C 0.7308(15) 0.3070(16) 0.2737(15) 0.072(7) Uani 1 1 d . . . . .
H16A H 0.7195 0.2513 0.3019 0.108 Uiso 1 1 calc GR . . . .
H16B H 0.7595 0.2882 0.2375 0.108 Uiso 1 1 calc GR . . . .
H16C H 0.6902 0.3354 0.2441 0.108 Uiso 1 1 calc GR . . . .
C17 C 0.6829(10) 0.3518(13) 0.4201(13) 0.053(5) Uani 1 1 d . . . . .
H17A H 0.6933 0.2875 0.4396 0.079 Uiso 1 1 calc GR . . . .
H17B H 0.6502 0.3491 0.3711 0.079 Uiso 1 1 calc GR . . . .
H17C H 0.6647 0.3880 0.4592 0.079 Uiso 1 1 calc GR . . . .
C18 C 0.6564(8) 0.6858(12) 0.6119(9) 0.035(3) Uani 1 1 d . . . . .
C19 C 0.5855(8) 0.6857(12) 0.5961(10) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.5494(9) 0.7766(13) 0.5977(10) 0.041(4) Uani 1 1 d . . . . .
C21 C 0.5853(9) 0.8636(13) 0.6092(10) 0.042(4) Uani 1 1 d . . . . .
C22 C 0.6577(10) 0.8617(13) 0.6253(10) 0.043(4) Uani 1 1 d . . . . .
C23 C 0.6940(9) 0.7750(13) 0.6306(10) 0.042(4) Uani 1 1 d . . . . .
C24 C 0.5468(10) 0.5949(15) 0.5760(12) 0.051(4) Uani 1 1 d . . . . .
H24A H 0.5084 0.6071 0.5345 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.5318 0.5713 0.6227 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.5753 0.5475 0.5581 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.4753(11) 0.7775(15) 0.5940(15) 0.060(6) Uani 1 1 d . . . . .
H25A H 0.4526 0.7918 0.5405 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.4642 0.8258 0.6298 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.4610 0.7155 0.6095 0.090 Uiso 1 1 calc GR . . . .
C26 C 0.5467(13) 0.9596(18) 0.6072(14) 0.071(7) Uani 1 1 d . . . . .
H26A H 0.5644 1.0047 0.5737 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.5521 0.9852 0.6603 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.4996 0.9489 0.5862 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.6991(11) 0.9553(15) 0.6439(12) 0.053(5) Uani 1 1 d . . . . .
H27A H 0.7254 0.9660 0.6033 0.079 Uiso 1 1 calc GR . . . .
H27B H 0.7287 0.9495 0.6950 0.079 Uiso 1 1 calc GR . . . .
H27C H 0.6689 1.0087 0.6449 0.079 Uiso 1 1 calc GR . . . .
C28 C 0.7699(9) 0.7738(13) 0.6490(11) 0.042(4) Uani 1 1 d . . . . .
H28A H 0.7855 0.7083 0.6541 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.7858 0.8076 0.6981 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.7868 0.8047 0.6064 0.063 Uiso 1 1 calc GR . . . .
I6 I 0.96959(7) 0.72861(10) 0.69855(9) 0.0624(4) Uani 1 1 d . . . . .
I7 I 0.89263(7) 0.95083(10) 0.54173(10) 0.0633(4) Uani 1 1 d . . . . .
I8 I 1.07708(8) 0.98786(13) 0.70881(11) 0.0777(5) Uani 1 1 d . . . . .
Ga4 Ga 0.99446(12) 0.87711(17) 0.62594(16) 0.0502(6) Uani 1 1 d . . . . .
O1 O 1.0444(7) 0.8292(10) 0.5458(8) 0.056(3) Uani 1 1 d . . . . .
C29 C 1.1157(10) 0.8036(17) 0.5632(14) 0.064(6) Uani 1 1 d . . . . .
H29A H 1.1243 0.7546 0.6045 0.077 Uiso 1 1 calc R . . . .
H29B H 1.1431 0.8597 0.5812 0.077 Uiso 1 1 calc R . . . .
C30 C 1.1313(13) 0.7662(17) 0.4867(17) 0.072(7) Uani 1 1 d . . . . .
H30A H 1.1688 0.7211 0.4961 0.086 Uiso 1 1 calc R . . . .
H30B H 1.1414 0.8181 0.4526 0.086 Uiso 1 1 calc R . . . .
C31 C 1.0648(16) 0.7162(17) 0.4514(16) 0.075(7) Uani 1 1 d . . . . .
H31A H 1.0604 0.7065 0.3942 0.090 Uiso 1 1 calc R . . . .
H31B H 1.0610 0.6545 0.4769 0.090 Uiso 1 1 calc R . . . .
C32 C 1.0130(12) 0.7869(18) 0.4697(15) 0.065(6) Uani 1 1 d . . . . .
H32A H 1.0033 0.8359 0.4285 0.078 Uiso 1 1 calc R . . . .
H32B H 0.9713 0.7543 0.4740 0.078 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ga1 2.661(2) . ?
I1 Ga3 2.917(2) . ?
I2 Ga1 2.698(2) . ?
I2 Ga2 2.862(3) . ?
I3 Ga2 2.696(3) . ?
I3 Ga3 2.772(3) . ?
I4 Ga3 2.540(2) . ?
I5 Ga2 2.532(3) . ?
Ga1 Ga2 2.966(3) . ?
Ga1 Ga3 3.017(3) . ?
Ga1 Co1 2.374(3) . ?
Ga1 C1 1.964(17) . ?
Ga2 Ga3 2.948(3) . ?
Ga2 Co1 2.296(3) . ?
Ga3 Co1 2.277(3) . ?
Co1 C18 2.074(15) . ?
Co1 C19 2.080(16) . ?
Co1 C20 2.146(18) . ?
Co1 C21 2.143(16) . ?
Co1 C22 2.129(16) . ?
Co1 C23 2.165(16) . ?
C1 C2 1.42(2) . ?
C1 C6 1.41(2) . ?
C2 C3 1.37(3) . ?
C2 C7 1.53(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(3) . ?
C6 C18 1.47(2) . ?
C7 C8 1.38(3) . ?
C7 C12 1.38(3) . ?
C8 C9 1.38(3) . ?
C8 C13 1.52(3) . ?
C9 C10 1.40(4) . ?
C9 C14 1.53(3) . ?
C10 C11 1.41(3) . ?
C10 C15 1.58(3) . ?
C11 C12 1.39(3) . ?
C11 C16 1.53(3) . ?
C12 C17 1.52(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.40(2) . ?
C18 C23 1.45(2) . ?
C19 C20 1.46(2) . ?
C19 C24 1.49(2) . ?
C20 C21 1.40(3) . ?
C20 C25 1.48(3) . ?
C21 C22 1.43(3) . ?
C21 C26 1.54(3) . ?
C22 C23 1.40(3) . ?
C22 C27 1.54(2) . ?
C23 C28 1.50(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
I6 Ga4 2.502(3) . ?
I7 Ga4 2.489(3) . ?
I8 Ga4 2.496(3) . ?
Ga4 O1 1.961(14) . ?
O1 C29 1.45(2) . ?
O1 C32 1.45(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.49(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.53(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.51(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
Ga1 I1 Ga3 65.30(6) . . ?
Ga1 I2 Ga2 64.41(6) . . ?
Ga2 I3 Ga3 65.23(7) . . ?
I1 Ga1 I2 101.09(8) . . ?
I1 Ga1 Ga2 106.43(8) . . ?
I1 Ga1 Ga3 61.45(6) . . ?
I2 Ga1 Ga2 60.48(7) . . ?
I2 Ga1 Ga3 105.53(8) . . ?
Ga2 Ga1 Ga3 59.02(7) . . ?
Co1 Ga1 I1 108.12(10) . . ?
Co1 Ga1 I2 108.75(10) . . ?
Co1 Ga1 Ga2 49.40(8) . . ?
Co1 Ga1 Ga3 48.17(8) . . ?
C1 Ga1 I1 122.9(4) . . ?
C1 Ga1 I2 110.3(5) . . ?
C1 Ga1 Ga2 130.4(4) . . ?
C1 Ga1 Ga3 141.4(5) . . ?
C1 Ga1 Co1 105.2(5) . . ?
I2 Ga2 Ga1 55.11(6) . . ?
I2 Ga2 Ga3 103.22(8) . . ?
I3 Ga2 I2 96.09(8) . . ?
I3 Ga2 Ga1 101.10(8) . . ?
I3 Ga2 Ga3 58.62(7) . . ?
I5 Ga2 I2 99.43(9) . . ?
I5 Ga2 I3 104.60(9) . . ?
I5 Ga2 Ga1 145.65(11) . . ?
I5 Ga2 Ga3 152.94(11) . . ?
Ga3 Ga2 Ga1 61.34(7) . . ?
Co1 Ga2 I2 105.76(10) . . ?
Co1 Ga2 I3 107.76(11) . . ?
Co1 Ga2 I5 136.06(12) . . ?
Co1 Ga2 Ga1 51.74(9) . . ?
Co1 Ga2 Ga3 49.59(9) . . ?
I1 Ga3 Ga1 53.25(6) . . ?
I1 Ga3 Ga2 100.55(8) . . ?
I3 Ga3 I1 96.43(7) . . ?
I3 Ga3 Ga1 98.12(8) . . ?
I3 Ga3 Ga2 56.15(7) . . ?
I4 Ga3 I1 102.59(8) . . ?
I4 Ga3 I3 100.90(8) . . ?
I4 Ga3 Ga1 150.91(10) . . ?
I4 Ga3 Ga2 149.12(10) . . ?
Ga2 Ga3 Ga1 59.63(7) . . ?
Co1 Ga3 I1 102.84(10) . . ?
Co1 Ga3 I3 105.85(11) . . ?
Co1 Ga3 I4 140.38(12) . . ?
Co1 Ga3 Ga1 50.97(8) . . ?
Co1 Ga3 Ga2 50.14(9) . . ?
Ga2 Co1 Ga1 78.86(11) . . ?
Ga3 Co1 Ga1 80.85(11) . . ?
Ga3 Co1 Ga2 80.28(12) . . ?
C18 Co1 Ga1 78.0(5) . . ?
C18 Co1 Ga2 126.4(5) . . ?
C18 Co1 Ga3 140.8(4) . . ?
C18 Co1 C19 39.5(6) . . ?
C18 Co1 C20 71.7(6) . . ?
C18 Co1 C21 85.0(7) . . ?
C18 Co1 C22 71.3(7) . . ?
C18 Co1 C23 40.1(7) . . ?
C19 Co1 Ga1 97.9(5) . . ?
C19 Co1 Ga2 98.3(5) . . ?
C19 Co1 Ga3 178.3(5) . . ?
C19 Co1 C20 40.4(7) . . ?
C19 Co1 C21 71.9(7) . . ?
C19 Co1 C22 84.8(7) . . ?
C19 Co1 C23 71.7(6) . . ?
C20 Co1 Ga1 137.1(5) . . ?
C20 Co1 Ga2 95.4(5) . . ?
C20 Co1 Ga3 140.6(5) . . ?
C20 Co1 C23 83.2(7) . . ?
C21 Co1 Ga1 162.0(5) . . ?
C21 Co1 Ga2 116.6(5) . . ?
C21 Co1 Ga3 109.7(5) . . ?
C21 Co1 C20 38.1(7) . . ?
C21 Co1 C23 70.3(7) . . ?
C22 Co1 Ga1 127.2(6) . . ?
C22 Co1 Ga2 153.3(5) . . ?
C22 Co1 Ga3 96.9(5) . . ?
C22 Co1 C20 69.9(7) . . ?
C22 Co1 C21 39.2(7) . . ?
C22 Co1 C23 38.1(7) . . ?
C23 Co1 Ga1 92.7(5) . . ?
C23 Co1 Ga2 166.1(5) . . ?
C23 Co1 Ga3 109.5(5) . . ?
C2 C1 Ga1 131.1(12) . . ?
C6 C1 Ga1 109.6(12) . . ?
C6 C1 C2 119.2(15) . . ?
C1 C2 C7 117.9(16) . . ?
C3 C2 C1 119.2(16) . . ?
C3 C2 C7 122.9(16) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(18) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(17) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(17) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C18 117.8(15) . . ?
C5 C6 C1 120.0(17) . . ?
C5 C6 C18 122.3(16) . . ?
C8 C7 C2 119.6(17) . . ?
C12 C7 C2 119.9(16) . . ?
C12 C7 C8 120.4(16) . . ?
C7 C8 C13 119.5(18) . . ?
C9 C8 C7 120.4(18) . . ?
C9 C8 C13 120.0(19) . . ?
C8 C9 C10 118.0(19) . . ?
C8 C9 C14 122(2) . . ?
C10 C9 C14 120(2) . . ?
C9 C10 C11 123.0(19) . . ?
C9 C10 C15 119(2) . . ?
C11 C10 C15 118(2) . . ?
C10 C11 C16 121.9(19) . . ?
C12 C11 C10 116.0(17) . . ?
C12 C11 C16 122.1(18) . . ?
C7 C12 C11 121.9(16) . . ?
C7 C12 C17 120.4(18) . . ?
C11 C12 C17 117.7(17) . . ?
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 . . ?
C6 C18 Co1 129.2(12) . . ?
C19 C18 Co1 70.4(9) . . ?
C19 C18 C6 121.0(15) . . ?
C19 C18 C23 120.8(15) . . ?
C23 C18 Co1 73.3(9) . . ?
C23 C18 C6 118.2(14) . . ?
C18 C19 Co1 70.0(9) . . ?
C18 C19 C20 119.3(15) . . ?
C18 C19 C24 121.0(16) . . ?
C20 C19 Co1 72.3(10) . . ?
C20 C19 C24 119.7(15) . . ?
C24 C19 Co1 128.6(13) . . ?
C19 C20 Co1 67.4(9) . . ?
C19 C20 C25 120.5(16) . . ?
C21 C20 Co1 70.8(10) . . ?
C21 C20 C19 120.1(15) . . ?
C21 C20 C25 119.2(16) . . ?
C25 C20 Co1 140.0(15) . . ?
C20 C21 Co1 71.1(10) . . ?
C20 C21 C22 119.4(16) . . ?
C20 C21 C26 119.8(18) . . ?
C22 C21 Co1 69.9(9) . . ?
C22 C21 C26 120.8(19) . . ?
C26 C21 Co1 133.2(13) . . ?
C21 C22 Co1 70.9(9) . . ?
C21 C22 C27 120.9(17) . . ?
C23 C22 Co1 72.3(10) . . ?
C23 C22 C21 121.9(16) . . ?
C23 C22 C27 117.0(16) . . ?
C27 C22 Co1 134.6(13) . . ?
C18 C23 Co1 66.6(9) . . ?
C18 C23 C28 120.2(16) . . ?
C22 C23 Co1 69.6(9) . . ?
C22 C23 C18 118.2(15) . . ?
C22 C23 C28 121.4(16) . . ?
C28 C23 Co1 132.6(13) . . ?
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 . . ?
I7 Ga4 I6 113.71(10) . . ?
I7 Ga4 I8 117.46(11) . . ?
I8 Ga4 I6 113.70(12) . . ?
O1 Ga4 I6 104.1(4) . . ?
O1 Ga4 I7 102.4(4) . . ?
O1 Ga4 I8 103.1(5) . . ?
C29 O1 Ga4 124.1(13) . . ?
C32 O1 Ga4 124.3(12) . . ?
C32 O1 C29 109.2(15) . . ?
O1 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
O1 C29 C30 105.9(18) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
C29 C30 H30A 111.6 . . ?
C29 C30 H30B 111.6 . . ?
C29 C30 C31 100.7(19) . . ?
H30A C30 H30B 109.4 . . ?
C31 C30 H30A 111.6 . . ?
C31 C30 H30B 111.6 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 C30 102.3(17) . . ?
C32 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
O1 C32 C31 104.2(19) . . ?
O1 C32 H32A 110.9 . . ?
O1 C32 H32B 110.9 . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?

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 -174.3(14) . . . . ?
Ga1 C1 C2 C7 7(2) . . . . ?
Ga1 C1 C6 C5 175.4(13) . . . . ?
Ga1 C1 C6 C18 -4.9(17) . . . . ?
Co1 C18 C19 C20 -54.9(14) . . . . ?
Co1 C18 C19 C24 123.8(16) . . . . ?
Co1 C18 C23 C22 48.5(14) . . . . ?
Co1 C18 C23 C28 -127.0(16) . . . . ?
Co1 C19 C20 C21 -49.2(15) . . . . ?
Co1 C19 C20 C25 135.9(18) . . . . ?
Co1 C20 C21 C22 -52.4(14) . . . . ?
Co1 C20 C21 C26 129.6(17) . . . . ?
Co1 C21 C22 C23 -53.5(15) . . . . ?
Co1 C21 C22 C27 131.2(16) . . . . ?
Co1 C22 C23 C18 -47.2(14) . . . . ?
Co1 C22 C23 C28 128.2(16) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C1 C2 C7 C8 83(2) . . . . ?
C1 C2 C7 C12 -100.4(19) . . . . ?
C1 C6 C18 Co1 7(2) . . . . ?
C1 C6 C18 C19 96.0(19) . . . . ?
C1 C6 C18 C23 -84.1(18) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
C2 C1 C6 C18 179.0(15) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C2 C7 C8 C9 -176.9(16) . . . . ?
C2 C7 C8 C13 2(2) . . . . ?
C2 C7 C12 C11 178.5(16) . . . . ?
C2 C7 C12 C17 2(2) . . . . ?
C3 C2 C7 C8 -96(2) . . . . ?
C3 C2 C7 C12 81(2) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C1 0(3) . . . . ?
C4 C5 C6 C18 -179.8(17) . . . . ?
C5 C6 C18 Co1 -173.5(13) . . . . ?
C5 C6 C18 C19 -84(2) . . . . ?
C5 C6 C18 C23 95.5(19) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C6 C1 C2 C7 -178.2(15) . . . . ?
C6 C18 C19 Co1 -124.6(15) . . . . ?
C6 C18 C19 C20 -179.5(15) . . . . ?
C6 C18 C19 C24 -1(3) . . . . ?
C6 C18 C23 Co1 126.0(14) . . . . ?
C6 C18 C23 C22 174.5(15) . . . . ?
C6 C18 C23 C28 -1(2) . . . . ?
C7 C2 C3 C4 178.9(18) . . . . ?
C7 C8 C9 C10 -5(3) . . . . ?
C7 C8 C9 C14 176.7(18) . . . . ?
C8 C7 C12 C11 -5(3) . . . . ?
C8 C7 C12 C17 178.4(16) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C8 C9 C10 C15 -178.4(18) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C9 C10 C11 C16 -177(2) . . . . ?
C10 C11 C12 C7 1(3) . . . . ?
C10 C11 C12 C17 178.0(17) . . . . ?
C12 C7 C8 C9 7(2) . . . . ?
C12 C7 C8 C13 -174.7(16) . . . . ?
C13 C8 C9 C10 176.8(18) . . . . ?
C13 C8 C9 C14 -2(3) . . . . ?
C14 C9 C10 C11 179.7(19) . . . . ?
C14 C9 C10 C15 0(3) . . . . ?
C15 C10 C11 C12 -179.9(18) . . . . ?
C15 C10 C11 C16 2(3) . . . . ?
C16 C11 C12 C7 179.1(18) . . . . ?
C16 C11 C12 C17 -4(3) . . . . ?
C18 C19 C20 Co1 53.8(14) . . . . ?
C18 C19 C20 C21 5(2) . . . . ?
C18 C19 C20 C25 -170.3(17) . . . . ?
C19 C18 C23 Co1 -54.2(14) . . . . ?
C19 C18 C23 C22 -6(2) . . . . ?
C19 C18 C23 C28 178.9(16) . . . . ?
C19 C20 C21 Co1 47.7(14) . . . . ?
C19 C20 C21 C22 -5(3) . . . . ?
C19 C20 C21 C26 177.3(16) . . . . ?
C20 C21 C22 Co1 52.9(15) . . . . ?
C20 C21 C22 C23 -1(3) . . . . ?
C20 C21 C22 C27 -175.9(16) . . . . ?
C21 C22 C23 Co1 52.9(15) . . . . ?
C21 C22 C23 C18 6(3) . . . . ?
C21 C22 C23 C28 -178.9(16) . . . . ?
C23 C18 C19 Co1 55.5(14) . . . . ?
C23 C18 C19 C20 1(2) . . . . ?
C23 C18 C19 C24 179.3(16) . . . . ?
C24 C19 C20 Co1 -124.9(16) . . . . ?
C24 C19 C20 C21 -174.1(17) . . . . ?
C24 C19 C20 C25 11(3) . . . . ?
C25 C20 C21 Co1 -137.3(18) . . . . ?
C25 C20 C21 C22 170.3(17) . . . . ?
C25 C20 C21 C26 -8(3) . . . . ?
C26 C21 C22 Co1 -129.0(17) . . . . ?
C26 C21 C22 C23 177.4(17) . . . . ?
C26 C21 C22 C27 2(3) . . . . ?
C27 C22 C23 Co1 -131.6(16) . . . . ?
C27 C22 C23 C18 -178.8(15) . . . . ?
C27 C22 C23 C28 -3(2) . . . . ?
Ga4 O1 C29 C30 177.1(14) . . . . ?
Ga4 O1 C32 C31 -150.1(15) . . . . ?
O1 C29 C30 C31 -34(2) . . . . ?
C29 O1 C32 C31 13(2) . . . . ?
C29 C30 C31 C32 42(3) . . . . ?
C30 C31 C32 O1 -34(3) . . . . ?
C32 O1 C29 C30 14(2) . . . . ?

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
1 9 1 0.0235 1.0003 9.0188 1.0148 -0.0196 0.1979 0.9899
0 5 -11 0.0374 0.0144 5.0213 -10.9950 0.8475 0.3860 0.4198
-2 -3 -11 0.0287 -1.9865 -2.9956 -11.0086 0.7892 0.2899 -0.4820
1 -2 12 0.0049 0.9846 -2.0160 12.0005 -0.8982 -0.3915 -0.0648
7 -7 -2 0.0309 6.9983 -7.0175 -2.0064 0.1720 -0.8102 -0.5674
-11 -1 1 0.0390 -10.9972 -0.9975 0.9911 -0.1724 0.9087 -0.3996
1 -9 -1 0.0317 0.9989 -9.0198 -1.0134 0.0365 -0.3728 -0.9347

_olex2_exptl_crystal_mounting_method 'mounted in fomblin film on micromount'
_olex2_submission_special_instructions 'No special instructions were received'
