# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_megm_lamgabra_0m
_database_code_depnum_ccdc_archive 'CCDC 2173026'
loop_
_audit_author_name
_audit_author_address
'Lucia Alvarez Miguel'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 Br Ga N2 O2'
_chemical_formula_sum            'C36 H46 Br Ga N2 O2'
_chemical_formula_weight         688.38
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7269(4)
_cell_length_b                   12.7417(6)
_cell_length_c                   14.5254(7)
_cell_angle_alpha                84.461(2)
_cell_angle_beta                 78.992(2)
_cell_angle_gamma                71.350(2)
_cell_volume                     1673.11(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9049
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.9185.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.919
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6089
_reflns_number_total             7986
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.047
_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)+(0.0417P)²+1.0568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_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), C5(H5), C7(H7), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.23563(3) 0.63061(3) 0.23796(2) 0.04371(10) Uani 1 1 d . . . . .
Ga1 Ga 0.42650(3) 0.53294(2) 0.31970(2) 0.02112(8) Uani 1 1 d . . . . .
O1 O 0.58818(19) 0.58236(14) 0.26901(12) 0.0279(4) Uani 1 1 d . . . . .
O2 O 0.53085(18) 0.39819(14) 0.26255(12) 0.0265(4) Uani 1 1 d . . . . .
N1 N 0.3905(2) 0.62158(16) 0.43588(14) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.3154(2) 0.44845(16) 0.41711(14) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.6307(3) 0.6626(2) 0.29173(17) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.7425(3) 0.6959(2) 0.22886(17) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.7946(3) 0.7733(2) 0.25893(18) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.873677 0.791398 0.218688 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7398(3) 0.8275(2) 0.34460(18) 0.0254(5) Uani 1 1 d . . . . .
C5 C 0.6280(3) 0.7986(2) 0.40236(17) 0.0246(5) Uani 1 1 d . . . . .
H5 H 0.586729 0.834057 0.460324 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5720(3) 0.71682(19) 0.37777(17) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.4582(3) 0.69247(19) 0.44400(17) 0.0227(5) Uani 1 1 d . . . . .
H7 H 0.428055 0.732015 0.500317 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7995(3) 0.6503(2) 0.13001(18) 0.0268(5) Uani 1 1 d . . . . .
C9 C 0.6706(3) 0.6750(2) 0.07627(19) 0.0341(6) Uani 1 1 d . . . . .
H9A H 0.594755 0.644987 0.112475 0.051 Uiso 1 1 calc R U . . .
H9B H 0.705867 0.640565 0.015196 0.051 Uiso 1 1 calc R U . . .
H9C H 0.628692 0.755396 0.066825 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8770(3) 0.5252(2) 0.1350(2) 0.0354(6) Uani 1 1 d . . . . .
H10A H 0.966586 0.510543 0.161941 0.053 Uiso 1 1 calc R U . . .
H10B H 0.902923 0.496461 0.071681 0.053 Uiso 1 1 calc R U . . .
H10C H 0.810958 0.488452 0.174531 0.053 Uiso 1 1 calc R U . . .
C11 C 0.9102(3) 0.7043(2) 0.0725(2) 0.0366(6) Uani 1 1 d . . . . .
H11A H 0.863921 0.784711 0.068003 0.055 Uiso 1 1 calc R U . . .
H11B H 0.941024 0.674852 0.009408 0.055 Uiso 1 1 calc R U . . .
H11C H 0.996320 0.687790 0.103401 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8056(3) 0.9124(2) 0.37084(19) 0.0295(6) Uani 1 1 d . . . . .
C13 C 0.9346(3) 0.8528(3) 0.4211(2) 0.0421(7) Uani 1 1 d . . . . .
H13A H 0.899944 0.814463 0.478269 0.063 Uiso 1 1 calc R U . . .
H13B H 0.977292 0.906850 0.437820 0.063 Uiso 1 1 calc R U . . .
H13C H 1.009435 0.798603 0.379696 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8590(5) 0.9747(3) 0.2837(2) 0.0606(11) Uani 1 1 d . . . . .
H14A H 0.942133 0.923354 0.244770 0.091 Uiso 1 1 calc R U . . .
H14B H 0.890584 1.034015 0.302612 0.091 Uiso 1 1 calc R U . . .
H14C H 0.778779 1.006931 0.247744 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6914(4) 0.9978(3) 0.4359(3) 0.0610(11) Uani 1 1 d . . . . .
H15A H 0.606583 1.035550 0.404924 0.092 Uiso 1 1 calc R U . . .
H15B H 0.735308 1.052376 0.450256 0.092 Uiso 1 1 calc R U . . .
H15C H 0.659104 0.960401 0.494232 0.092 Uiso 1 1 calc R U . . .
C16 C 0.2765(3) 0.6045(2) 0.50654(16) 0.0231(5) Uani 1 1 d . . . . .
C17 C 0.2027(3) 0.6734(2) 0.58054(18) 0.0299(6) Uani 1 1 d . . . . .
H17 H 0.227841 0.738167 0.586912 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0928(3) 0.6479(2) 0.64484(18) 0.0313(6) Uani 1 1 d . . . . .
H18 H 0.042198 0.695390 0.695267 0.038 Uiso 1 1 calc R U . . .
C19 C 0.0558(3) 0.5533(2) 0.63624(18) 0.0293(6) Uani 1 1 d . . . . .
H19 H -0.019438 0.535943 0.681103 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1275(3) 0.4843(2) 0.56309(17) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.102300 0.419274 0.557805 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2369(3) 0.5098(2) 0.49692(17) 0.0227(5) Uani 1 1 d . . . . .
C22 C 0.2946(3) 0.3573(2) 0.39909(17) 0.0244(5) Uani 1 1 d . . . . .
H22 H 0.226155 0.331369 0.443360 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3654(3) 0.2929(2) 0.31893(17) 0.0235(5) Uani 1 1 d . . . . .
C24 C 0.3161(3) 0.2028(2) 0.30731(18) 0.0270(5) Uani 1 1 d . . . . .
H24 H 0.240424 0.187881 0.353399 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3736(3) 0.1364(2) 0.23208(19) 0.0265(5) Uani 1 1 d . . . . .
C26 C 0.4880(3) 0.1617(2) 0.16697(18) 0.0262(5) Uani 1 1 d . . . . .
H26 H 0.528727 0.117030 0.113749 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5449(3) 0.2459(2) 0.17456(17) 0.0240(5) Uani 1 1 d . . . . .
C28 C 0.4803(3) 0.31580(19) 0.25254(17) 0.0221(5) Uani 1 1 d . . . . .
C29 C 0.6713(3) 0.2656(2) 0.10090(18) 0.0265(5) Uani 1 1 d . . . . .
C30 C 0.7232(3) 0.1815(3) 0.0235(2) 0.0429(7) Uani 1 1 d . . . . .
H30A H 0.754965 0.106355 0.051420 0.064 Uiso 1 1 calc R U . . .
H30B H 0.805817 0.195514 -0.020563 0.064 Uiso 1 1 calc R U . . .
H30C H 0.642059 0.188701 -0.010056 0.064 Uiso 1 1 calc R U . . .
C31 C 0.8026(3) 0.2538(2) 0.1494(2) 0.0314(6) Uani 1 1 d . . . . .
H31A H 0.772751 0.307422 0.199039 0.047 Uiso 1 1 calc R U . . .
H31B H 0.883075 0.267905 0.103234 0.047 Uiso 1 1 calc R U . . .
H31C H 0.835913 0.178515 0.176778 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6207(3) 0.3813(2) 0.0541(2) 0.0351(6) Uani 1 1 d . . . . .
H32A H 0.536032 0.387779 0.024185 0.053 Uiso 1 1 calc R U . . .
H32B H 0.701362 0.392795 0.006530 0.053 Uiso 1 1 calc R U . . .
H32C H 0.592412 0.437474 0.101598 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3160(3) 0.0432(2) 0.2141(2) 0.0295(6) Uani 1 1 d . . . . .
C34 C 0.2164(5) 0.0837(3) 0.1418(3) 0.0685(12) Uani 1 1 d . . . . .
H34A H 0.135483 0.149477 0.164219 0.103 Uiso 1 1 calc R U . . .
H34B H 0.176204 0.025279 0.131400 0.103 Uiso 1 1 calc R U . . .
H34C H 0.272696 0.102798 0.082727 0.103 Uiso 1 1 calc R U . . .
C35 C 0.2299(5) 0.0062(4) 0.3038(3) 0.0755(14) Uani 1 1 d . . . . .
H35A H 0.292489 -0.016583 0.352207 0.113 Uiso 1 1 calc R U . . .
H35B H 0.199393 -0.056317 0.290790 0.113 Uiso 1 1 calc R U . . .
H35C H 0.142532 0.067925 0.325954 0.113 Uiso 1 1 calc R U . . .
C36 C 0.4413(4) -0.0585(2) 0.1801(3) 0.0548(10) Uani 1 1 d . . . . .
H36A H 0.493840 -0.041106 0.118954 0.082 Uiso 1 1 calc R U . . .
H36B H 0.401876 -0.118834 0.174008 0.082 Uiso 1 1 calc R U . . .
H36C H 0.509316 -0.081398 0.225354 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ga1 2.3419(4) . ?
Ga1 O1 1.8745(16) . ?
Ga1 O2 1.8724(17) . ?
Ga1 N1 2.0335(19) . ?
Ga1 N2 2.048(2) . ?
O1 C1 1.309(3) . ?
O2 C28 1.323(3) . ?
N1 C7 1.302(3) . ?
N1 C16 1.417(3) . ?
N2 C21 1.412(3) . ?
N2 C22 1.299(3) . ?
C1 C2 1.428(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.380(3) . ?
C2 C8 1.536(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(4) . ?
C4 C5 1.368(3) . ?
C4 C12 1.530(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(3) . ?
C6 C7 1.415(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.534(4) . ?
C8 C10 1.531(4) . ?
C8 C11 1.533(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.522(4) . ?
C12 C14 1.524(4) . ?
C12 C15 1.529(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 C17 1.388(3) . ?
C16 C21 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.421(3) . ?
C23 C24 1.414(3) . ?
C23 C28 1.416(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(4) . ?
C25 C26 1.417(3) . ?
C25 C33 1.528(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C27 C28 1.427(3) . ?
C27 C29 1.537(3) . ?
C29 C30 1.529(4) . ?
C29 C31 1.532(4) . ?
C29 C32 1.533(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.507(4) . ?
C33 C35 1.529(4) . ?
C33 C36 1.514(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O1 Ga1 Br1 106.76(6) . . ?
O1 Ga1 N1 90.10(7) . . ?
O1 Ga1 N2 153.60(8) . . ?
O2 Ga1 Br1 109.32(6) . . ?
O2 Ga1 O1 87.61(7) . . ?
O2 Ga1 N1 145.14(8) . . ?
O2 Ga1 N2 88.24(8) . . ?
N1 Ga1 Br1 104.63(6) . . ?
N1 Ga1 N2 78.68(8) . . ?
N2 Ga1 Br1 99.21(6) . . ?
C1 O1 Ga1 131.87(16) . . ?
C28 O2 Ga1 127.59(15) . . ?
C7 N1 Ga1 124.23(16) . . ?
C7 N1 C16 122.2(2) . . ?
C16 N1 Ga1 113.50(15) . . ?
C21 N2 Ga1 113.58(15) . . ?
C22 N2 Ga1 122.70(17) . . ?
C22 N2 C21 122.3(2) . . ?
O1 C1 C2 119.3(2) . . ?
O1 C1 C6 122.5(2) . . ?
C6 C1 C2 118.2(2) . . ?
C1 C2 C8 121.2(2) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C8 121.0(2) . . ?
C2 C3 H3 117.4 . . ?
C2 C3 C4 125.2(2) . . ?
C4 C3 H3 117.4 . . ?
C3 C4 C12 120.8(2) . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C12 122.6(2) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 120.6(2) . . ?
C7 C6 C1 122.9(2) . . ?
C7 C6 C5 116.4(2) . . ?
N1 C7 C6 126.8(2) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C9 C8 C2 109.7(2) . . ?
C10 C8 C2 110.8(2) . . ?
C10 C8 C9 109.8(2) . . ?
C10 C8 C11 107.4(2) . . ?
C11 C8 C2 112.1(2) . . ?
C11 C8 C9 107.0(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C4 109.2(2) . . ?
C13 C12 C14 109.3(3) . . ?
C13 C12 C15 108.7(3) . . ?
C14 C12 C4 110.9(2) . . ?
C14 C12 C15 107.7(3) . . ?
C15 C12 C4 111.0(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 125.5(2) . . ?
C17 C16 C21 119.6(2) . . ?
C21 C16 N1 114.9(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 N2 114.5(2) . . ?
C20 C21 N2 125.7(2) . . ?
C20 C21 C16 119.7(2) . . ?
N2 C22 H22 117.2 . . ?
N2 C22 C23 125.7(2) . . ?
C23 C22 H22 117.2 . . ?
C24 C23 C22 116.9(2) . . ?
C24 C23 C28 120.3(2) . . ?
C28 C23 C22 122.9(2) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.2(2) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 116.0(2) . . ?
C24 C25 C33 123.5(2) . . ?
C26 C25 C33 120.4(2) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 C25 125.3(2) . . ?
C27 C26 H26 117.4 . . ?
C26 C27 C28 117.5(2) . . ?
C26 C27 C29 121.4(2) . . ?
C28 C27 C29 121.0(2) . . ?
O2 C28 C23 121.6(2) . . ?
O2 C28 C27 119.7(2) . . ?
C23 C28 C27 118.6(2) . . ?
C30 C29 C27 112.3(2) . . ?
C30 C29 C31 107.7(2) . . ?
C30 C29 C32 107.6(2) . . ?
C31 C29 C27 108.8(2) . . ?
C31 C29 C32 110.5(2) . . ?
C32 C29 C27 110.0(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C35 111.5(2) . . ?
C34 C33 C25 108.9(2) . . ?
C34 C33 C35 109.1(3) . . ?
C34 C33 C36 109.9(3) . . ?
C36 C33 C25 111.2(2) . . ?
C36 C33 C35 106.3(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Br1 Ga1 O1 C1 90.8(2) . . . . ?
Br1 Ga1 O2 C28 -61.7(2) . . . . ?
Ga1 O1 C1 C2 -167.36(18) . . . . ?
Ga1 O1 C1 C6 13.9(4) . . . . ?
Ga1 O2 C28 C23 -30.9(3) . . . . ?
Ga1 O2 C28 C27 150.82(18) . . . . ?
Ga1 N1 C7 C6 -3.5(4) . . . . ?
Ga1 N1 C16 C17 -161.9(2) . . . . ?
Ga1 N1 C16 C21 16.8(3) . . . . ?
Ga1 N2 C21 C16 -14.8(3) . . . . ?
Ga1 N2 C21 C20 164.7(2) . . . . ?
Ga1 N2 C22 C23 12.1(3) . . . . ?
O1 Ga1 O2 C28 -168.7(2) . . . . ?
O1 C1 C2 C3 -173.9(2) . . . . ?
O1 C1 C2 C8 8.0(4) . . . . ?
O1 C1 C6 C5 175.9(2) . . . . ?
O1 C1 C6 C7 -3.0(4) . . . . ?
O2 Ga1 O1 C1 -159.8(2) . . . . ?
N1 Ga1 O1 C1 -14.6(2) . . . . ?
N1 Ga1 O2 C28 104.6(2) . . . . ?
N1 C16 C17 C18 179.7(2) . . . . ?
N1 C16 C21 N2 -1.2(3) . . . . ?
N1 C16 C21 C20 179.2(2) . . . . ?
N2 Ga1 O1 C1 -78.6(3) . . . . ?
N2 Ga1 O2 C28 37.4(2) . . . . ?
N2 C22 C23 C24 -173.5(2) . . . . ?
N2 C22 C23 C28 6.6(4) . . . . ?
C1 C2 C3 C4 -4.3(4) . . . . ?
C1 C2 C8 C9 56.9(3) . . . . ?
C1 C2 C8 C10 -64.5(3) . . . . ?
C1 C2 C8 C11 175.6(2) . . . . ?
C1 C6 C7 N1 -1.6(4) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
C2 C1 C6 C7 178.2(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C12 -179.8(2) . . . . ?
C3 C2 C8 C9 -121.1(3) . . . . ?
C3 C2 C8 C10 117.5(3) . . . . ?
C3 C2 C8 C11 -2.4(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C3 C4 C12 C13 -88.1(3) . . . . ?
C3 C4 C12 C14 32.4(4) . . . . ?
C3 C4 C12 C15 152.1(3) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 178.8(2) . . . . ?
C5 C4 C12 C13 90.8(3) . . . . ?
C5 C4 C12 C14 -148.7(3) . . . . ?
C5 C4 C12 C15 -29.0(4) . . . . ?
C5 C6 C7 N1 179.5(2) . . . . ?
C6 C1 C2 C3 4.9(3) . . . . ?
C6 C1 C2 C8 -173.2(2) . . . . ?
C7 N1 C16 C17 14.4(4) . . . . ?
C7 N1 C16 C21 -166.9(2) . . . . ?
C8 C2 C3 C4 173.8(2) . . . . ?
C12 C4 C5 C6 -177.9(2) . . . . ?
C16 N1 C7 C6 -179.4(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C16 C21 N2 177.6(2) . . . . ?
C17 C16 C21 C20 -2.0(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 N2 -177.8(2) . . . . ?
C19 C20 C21 C16 1.7(4) . . . . ?
C21 N2 C22 C23 177.8(2) . . . . ?
C21 C16 C17 C18 1.0(4) . . . . ?
C22 N2 C21 C16 178.3(2) . . . . ?
C22 N2 C21 C20 -2.1(4) . . . . ?
C22 C23 C24 C25 178.6(2) . . . . ?
C22 C23 C28 O2 1.4(4) . . . . ?
C22 C23 C28 C27 179.7(2) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C23 C24 C25 C33 -175.8(2) . . . . ?
C24 C23 C28 O2 -178.6(2) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C24 C25 C33 C34 99.8(3) . . . . ?
C24 C25 C33 C35 -20.6(4) . . . . ?
C24 C25 C33 C36 -139.0(3) . . . . ?
C25 C26 C27 C28 -2.3(4) . . . . ?
C25 C26 C27 C29 178.9(2) . . . . ?
C26 C25 C33 C34 -77.1(3) . . . . ?
C26 C25 C33 C35 162.5(3) . . . . ?
C26 C25 C33 C36 44.1(4) . . . . ?
C26 C27 C28 O2 -179.6(2) . . . . ?
C26 C27 C28 C23 2.0(3) . . . . ?
C26 C27 C29 C30 -1.0(4) . . . . ?
C26 C27 C29 C31 -120.1(3) . . . . ?
C26 C27 C29 C32 118.7(3) . . . . ?
C28 C23 C24 C25 -1.4(4) . . . . ?
C28 C27 C29 C30 -179.7(2) . . . . ?
C28 C27 C29 C31 61.2(3) . . . . ?
C28 C27 C29 C32 -60.0(3) . . . . ?
C29 C27 C28 O2 -0.8(4) . . . . ?
C29 C27 C28 C23 -179.2(2) . . . . ?
C33 C25 C26 C27 177.8(2) . . . . ?

_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_megm_lamgail_a_0m
_database_code_depnum_ccdc_archive 'CCDC 2177923'
loop_
_audit_author_name
_audit_author_address
'Lucia Alvarez Miguel'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_megm_lamgail_a_0m   
;
PROBLEM: Atom C28             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Disorder in both carbons of one tert-butyl group
;
_vrf_PLAT220_megm_lamgail_a_0m   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE: Presence of strongly vibrating terminal phenyl and tert-butyl groups
;
_vrf_PLAT242_megm_lamgail_a_0m   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C26 Check
RESPONSE: We observed deviations of expected thermal parameters which are in agreement with a slight rotational disorder of the tert-butyl groups
;
# Added during the CSD deposition process: Wednesday 08 June 2022 05:35 PM
# end Validation Reply Form

_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H46 Ga I N2 O2'
_chemical_formula_sum            'C36 H46 Ga I N2 O2'
_chemical_formula_weight         735.37
_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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   7.6466(3)
_cell_length_b                   18.2837(7)
_cell_length_c                   25.0241(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.779(2)
_cell_angle_gamma                90
_cell_volume                     3474.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.9086.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            142440
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.564
_diffrn_reflns_theta_min         2.374
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8570
_reflns_number_total             11584
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         11584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+2.6355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          
;
 ?
;
_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:
 C7(H7), C13(H13), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C30(H30)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.01932(2) 0.70697(2) 0.47092(2) 0.03515(5) Uani 1 1 d . . . . .
Ga1 Ga 0.31152(3) 0.64628(2) 0.50504(2) 0.02100(6) Uani 1 1 d . . . . .
O1 O 0.3136(2) 0.64240(8) 0.58014(6) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.4828(2) 0.71957(8) 0.51526(6) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.2725(2) 0.53680(10) 0.50050(7) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.3999(2) 0.62291(10) 0.43273(7) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.2650(3) 0.59141(12) 0.61241(9) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.2541(3) 0.60806(12) 0.66766(9) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.2824(3) 0.68645(13) 0.68891(9) 0.0282(5) Uani 1 1 d . . . . .
C4 C 0.1454(4) 0.73728(14) 0.65832(12) 0.0402(6) Uani 1 1 d . . . . .
H4A H 0.1510 0.7326 0.6195 0.060 Uiso 1 1 calc R U . . .
H4B H 0.1702 0.7880 0.6694 0.060 Uiso 1 1 calc R U . . .
H4C H 0.0274 0.7237 0.6665 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4681(4) 0.71314(14) 0.68160(11) 0.0362(6) Uani 1 1 d . . . . .
H5A H 0.5553 0.6825 0.7030 0.054 Uiso 1 1 calc R U . . .
H5B H 0.4818 0.7641 0.6936 0.054 Uiso 1 1 calc R U . . .
H5C H 0.4858 0.7099 0.6435 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2597(4) 0.69241(15) 0.74870(11) 0.0420(7) Uani 1 1 d . . . . .
H6A H 0.1415 0.6758 0.7544 0.063 Uiso 1 1 calc R U . . .
H6B H 0.2752 0.7434 0.7603 0.063 Uiso 1 1 calc R U . . .
H6C H 0.3479 0.6618 0.7697 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2163(3) 0.55110(13) 0.70063(9) 0.0279(5) Uani 1 1 d . . . . .
H7 H 0.2128 0.5618 0.7376 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1534(4) 0.41868(13) 0.72517(10) 0.0345(6) Uani 1 1 d . . . . .
C9 C 0.0264(5) 0.44372(16) 0.76361(12) 0.0515(8) Uani 1 1 d . . . . .
H9A H 0.0785 0.4846 0.7853 0.077 Uiso 1 1 calc R U . . .
H9B H 0.0029 0.4031 0.7873 0.077 Uiso 1 1 calc R U . . .
H9C H -0.0841 0.4596 0.7431 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3300(5) 0.4001(2) 0.75641(16) 0.0753(13) Uani 1 1 d . . . . .
H10A H 0.4093 0.3812 0.7317 0.113 Uiso 1 1 calc R U . . .
H10B H 0.3135 0.3630 0.7836 0.113 Uiso 1 1 calc R U . . .
H10C H 0.3812 0.4442 0.7742 0.113 Uiso 1 1 calc R U . . .
C11 C 0.0740(7) 0.34958(17) 0.69724(14) 0.0726(13) Uani 1 1 d . . . . .
H11A H -0.0360 0.3621 0.6750 0.109 Uiso 1 1 calc R U . . .
H11B H 0.0500 0.3136 0.7245 0.109 Uiso 1 1 calc R U . . .
H11C H 0.1574 0.3289 0.6745 0.109 Uiso 1 1 calc R U . . .
C12 C 0.1824(3) 0.47813(12) 0.68373(9) 0.0276(5) Uani 1 1 d . . . . .
C13 C 0.1846(3) 0.46395(12) 0.63029(9) 0.0266(5) Uani 1 1 d . . . . .
H13 H 0.1574 0.4161 0.6171 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2264(3) 0.51894(11) 0.59403(9) 0.0232(4) Uani 1 1 d . . . . .
C15 C 0.2342(3) 0.49615(12) 0.54043(9) 0.0239(4) Uani 1 1 d . . . . .
H15 H 0.2090 0.4461 0.5326 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2776(3) 0.50712(12) 0.44842(9) 0.0228(4) Uani 1 1 d . . . . .
C17 C 0.2211(3) 0.43684(12) 0.43205(10) 0.0291(5) Uani 1 1 d . . . . .
H17 H 0.1748 0.4046 0.4566 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2333(3) 0.41505(13) 0.38004(10) 0.0334(5) Uani 1 1 d . . . . .
H18 H 0.1963 0.3672 0.3690 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2983(3) 0.46137(14) 0.34371(10) 0.0330(5) Uani 1 1 d . . . . .
H19 H 0.3055 0.4453 0.3079 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3530(3) 0.53091(13) 0.35905(9) 0.0289(5) Uani 1 1 d . . . . .
H20 H 0.3968 0.5629 0.3338 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3441(3) 0.55420(12) 0.41153(9) 0.0231(4) Uani 1 1 d . . . . .
C22 C 0.4783(3) 0.67101(13) 0.40566(9) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.4956 0.6584 0.3698 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5404(3) 0.74055(12) 0.42453(9) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.6173(3) 0.78520(12) 0.38746(9) 0.0282(5) Uani 1 1 d . . . . .
H24 H 0.6176 0.7689 0.3514 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6911(3) 0.85128(13) 0.40230(10) 0.0304(5) Uani 1 1 d . . . . .
C26 C 0.7840(4) 0.89989(14) 0.36434(11) 0.0381(6) Uani 1 1 d . . . . .
C27 C 0.8088(6) 0.86215(19) 0.31275(14) 0.0677(12) Uani 1 1 d . . . . .
H27A H 0.8776 0.8174 0.3205 0.102 Uiso 1 1 calc R U . . .
H27B H 0.8715 0.8947 0.2904 0.102 Uiso 1 1 calc R U . . .
H27C H 0.6936 0.8497 0.2935 0.102 Uiso 1 1 calc R U . . .
C28 C 0.6755(10) 0.9664(2) 0.3505(3) 0.155(3) Uani 1 1 d . . . . .
H28A H 0.5556 0.9517 0.3364 0.232 Uiso 1 1 calc R U . . .
H28B H 0.7277 0.9948 0.3232 0.232 Uiso 1 1 calc R U . . .
H28C H 0.6718 0.9963 0.3829 0.232 Uiso 1 1 calc R U . . .
C29 C 0.9629(8) 0.9204(4) 0.39042(18) 0.169(4) Uani 1 1 d . . . . .
H29A H 0.9516 0.9518 0.4216 0.253 Uiso 1 1 calc R U . . .
H29B H 1.0261 0.9468 0.3645 0.253 Uiso 1 1 calc R U . . .
H29C H 1.0283 0.8761 0.4023 0.253 Uiso 1 1 calc R U . . .
C30 C 0.6828(4) 0.87321(13) 0.45576(10) 0.0326(5) Uani 1 1 d . . . . .
H30 H 0.7288 0.9200 0.4662 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6128(3) 0.83204(12) 0.49426(9) 0.0268(5) Uani 1 1 d . . . . .
C32 C 0.6187(4) 0.85896(13) 0.55264(10) 0.0327(5) Uani 1 1 d . . . . .
C33 C 0.6949(5) 0.93644(16) 0.55997(12) 0.0516(8) Uani 1 1 d . . . . .
H33A H 0.8147 0.9371 0.5498 0.077 Uiso 1 1 calc R U . . .
H33B H 0.6977 0.9511 0.5977 0.077 Uiso 1 1 calc R U . . .
H33C H 0.6209 0.9706 0.5371 0.077 Uiso 1 1 calc R U . . .
C34 C 0.7407(4) 0.80775(15) 0.58896(10) 0.0389(6) Uani 1 1 d . . . . .
H34A H 0.6948 0.7577 0.5857 0.058 Uiso 1 1 calc R U . . .
H34B H 0.7455 0.8239 0.6264 0.058 Uiso 1 1 calc R U . . .
H34C H 0.8593 0.8090 0.5778 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4337(4) 0.86008(16) 0.56980(11) 0.0427(7) Uani 1 1 d . . . . .
H35A H 0.3582 0.8923 0.5457 0.064 Uiso 1 1 calc R U . . .
H35B H 0.4391 0.8782 0.6068 0.064 Uiso 1 1 calc R U . . .
H35C H 0.3850 0.8104 0.5679 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5411(3) 0.76258(12) 0.47880(9) 0.0234(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ga1 2.5499(3) . ?
Ga1 O1 1.8791(15) . ?
Ga1 O2 1.8701(16) . ?
Ga1 N1 2.0250(18) . ?
Ga1 N2 2.0500(17) . ?
O1 C1 1.315(3) . ?
O2 C36 1.322(3) . ?
N1 C15 1.306(3) . ?
N1 C16 1.417(3) . ?
N2 C21 1.410(3) . ?
N2 C22 1.299(3) . ?
C1 C2 1.428(3) . ?
C1 C14 1.422(3) . ?
C2 C3 1.535(3) . ?
C2 C7 1.380(3) . ?
C3 C4 1.536(4) . ?
C3 C5 1.532(4) . ?
C3 C6 1.530(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C12 1.414(3) . ?
C8 C9 1.516(4) . ?
C8 C10 1.517(5) . ?
C8 C11 1.534(4) . ?
C8 C12 1.536(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.364(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(3) . ?
C14 C15 1.412(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 C21 1.401(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.418(3) . ?
C23 C24 1.415(3) . ?
C23 C36 1.416(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(3) . ?
C25 C26 1.535(3) . ?
C25 C30 1.405(3) . ?
C26 C27 1.495(4) . ?
C26 C28 1.489(5) . ?
C26 C29 1.492(5) . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 C32 1.537(3) . ?
C31 C36 1.419(3) . ?
C32 C33 1.534(4) . ?
C32 C34 1.540(4) . ?
C32 C35 1.527(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O1 Ga1 I1 104.77(5) . . ?
O1 Ga1 N1 90.15(7) . . ?
O1 Ga1 N2 155.55(8) . . ?
O2 Ga1 I1 107.80(5) . . ?
O2 Ga1 O1 88.11(7) . . ?
O2 Ga1 N1 144.32(8) . . ?
O2 Ga1 N2 88.37(7) . . ?
N1 Ga1 I1 107.09(5) . . ?
N1 Ga1 N2 78.83(7) . . ?
N2 Ga1 I1 99.35(6) . . ?
C1 O1 Ga1 132.15(14) . . ?
C36 O2 Ga1 128.32(14) . . ?
C15 N1 Ga1 124.37(15) . . ?
C15 N1 C16 121.26(19) . . ?
C16 N1 Ga1 114.23(13) . . ?
C21 N2 Ga1 113.64(13) . . ?
C22 N2 Ga1 122.66(15) . . ?
C22 N2 C21 123.01(18) . . ?
O1 C1 C2 119.77(19) . . ?
O1 C1 C14 121.65(19) . . ?
C14 C1 C2 118.56(19) . . ?
C1 C2 C3 120.82(19) . . ?
C7 C2 C1 117.3(2) . . ?
C7 C2 C3 121.9(2) . . ?
C2 C3 C4 109.4(2) . . ?
C5 C3 C2 110.55(19) . . ?
C5 C3 C4 109.6(2) . . ?
C6 C3 C2 112.17(19) . . ?
C6 C3 C4 107.1(2) . . ?
C6 C3 C5 107.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7 117.4 . . ?
C2 C7 C12 125.2(2) . . ?
C12 C7 H7 117.4 . . ?
C9 C8 C10 109.8(3) . . ?
C9 C8 C11 106.8(3) . . ?
C9 C8 C12 111.7(2) . . ?
C10 C8 C11 109.3(3) . . ?
C10 C8 C12 108.4(2) . . ?
C11 C8 C12 110.9(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 C8 120.1(2) . . ?
C13 C12 C7 116.7(2) . . ?
C13 C12 C8 123.1(2) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C1 120.6(2) . . ?
C15 C14 C1 123.49(19) . . ?
C15 C14 C13 115.9(2) . . ?
N1 C15 C14 126.6(2) . . ?
N1 C15 H15 116.7 . . ?
C14 C15 H15 116.7 . . ?
C17 C16 N1 125.4(2) . . ?
C21 C16 N1 114.99(19) . . ?
C21 C16 C17 119.6(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 N2 114.63(18) . . ?
C20 C21 N2 125.6(2) . . ?
C20 C21 C16 119.8(2) . . ?
N2 C22 H22 116.9 . . ?
N2 C22 C23 126.2(2) . . ?
C23 C22 H22 116.9 . . ?
C24 C23 C22 116.6(2) . . ?
C24 C23 C36 120.6(2) . . ?
C36 C23 C22 122.5(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 123.4(2) . . ?
C24 C25 C30 116.6(2) . . ?
C30 C25 C26 120.0(2) . . ?
C27 C26 C25 112.5(2) . . ?
C28 C26 C25 109.3(3) . . ?
C28 C26 C27 107.5(3) . . ?
C29 C26 C25 110.0(3) . . ?
C29 C26 C27 106.9(4) . . ?
C29 C26 C28 110.7(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30 117.5 . . ?
C31 C30 C25 125.0(2) . . ?
C31 C30 H30 117.5 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 C36 117.8(2) . . ?
C36 C31 C32 120.9(2) . . ?
C31 C32 C34 108.3(2) . . ?
C33 C32 C31 112.2(2) . . ?
C33 C32 C34 107.2(2) . . ?
C35 C32 C31 110.3(2) . . ?
C35 C32 C33 107.8(2) . . ?
C35 C32 C34 111.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 C23 122.0(2) . . ?
O2 C36 C31 119.68(19) . . ?
C23 C36 C31 118.3(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
I1 Ga1 O1 C1 93.4(2) . . . . ?
I1 Ga1 O2 C36 -64.16(19) . . . . ?
Ga1 O1 C1 C2 -169.54(16) . . . . ?
Ga1 O1 C1 C14 11.9(3) . . . . ?
Ga1 O2 C36 C23 -28.1(3) . . . . ?
Ga1 O2 C36 C31 154.14(17) . . . . ?
Ga1 N1 C15 C14 -5.2(3) . . . . ?
Ga1 N1 C16 C17 -166.67(19) . . . . ?
Ga1 N1 C16 C21 12.7(2) . . . . ?
Ga1 N2 C21 C16 -15.1(2) . . . . ?
Ga1 N2 C21 C20 165.92(19) . . . . ?
Ga1 N2 C22 C23 11.1(3) . . . . ?
O1 Ga1 O2 C36 -169.07(19) . . . . ?
O1 C1 C2 C3 5.4(3) . . . . ?
O1 C1 C2 C7 -174.9(2) . . . . ?
O1 C1 C14 C13 176.2(2) . . . . ?
O1 C1 C14 C15 -1.0(3) . . . . ?
O2 Ga1 O1 C1 -158.6(2) . . . . ?
N1 Ga1 O1 C1 -14.3(2) . . . . ?
N1 Ga1 O2 C36 103.3(2) . . . . ?
N1 C16 C17 C18 179.9(2) . . . . ?
N1 C16 C21 N2 1.7(3) . . . . ?
N1 C16 C21 C20 -179.2(2) . . . . ?
N2 Ga1 O1 C1 -76.8(3) . . . . ?
N2 Ga1 O2 C36 35.14(19) . . . . ?
N2 C22 C23 C24 -178.1(2) . . . . ?
N2 C22 C23 C36 7.4(4) . . . . ?
C1 C2 C3 C4 59.6(3) . . . . ?
C1 C2 C3 C5 -61.1(3) . . . . ?
C1 C2 C3 C6 178.4(2) . . . . ?
C1 C2 C7 C12 -2.0(4) . . . . ?
C1 C14 C15 N1 -1.7(4) . . . . ?
C2 C1 C14 C13 -2.3(3) . . . . ?
C2 C1 C14 C15 -179.5(2) . . . . ?
C2 C7 C12 C8 176.2(2) . . . . ?
C2 C7 C12 C13 -1.2(4) . . . . ?
C3 C2 C7 C12 177.7(2) . . . . ?
C7 C2 C3 C4 -120.0(2) . . . . ?
C7 C2 C3 C5 119.2(3) . . . . ?
C7 C2 C3 C6 -1.3(3) . . . . ?
C7 C12 C13 C14 2.7(4) . . . . ?
C8 C12 C13 C14 -174.6(2) . . . . ?
C9 C8 C12 C7 46.7(4) . . . . ?
C9 C8 C12 C13 -136.1(3) . . . . ?
C10 C8 C12 C7 -74.3(3) . . . . ?
C10 C8 C12 C13 102.9(3) . . . . ?
C11 C8 C12 C7 165.7(3) . . . . ?
C11 C8 C12 C13 -17.1(4) . . . . ?
C12 C13 C14 C1 -1.0(4) . . . . ?
C12 C13 C14 C15 176.4(2) . . . . ?
C13 C14 C15 N1 -179.0(2) . . . . ?
C14 C1 C2 C3 -176.0(2) . . . . ?
C14 C1 C2 C7 3.7(3) . . . . ?
C15 N1 C16 C17 9.2(3) . . . . ?
C15 N1 C16 C21 -171.5(2) . . . . ?
C16 N1 C15 C14 179.4(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C16 C21 N2 -178.9(2) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 N2 178.2(2) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C21 N2 C22 C23 -179.0(2) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C22 N2 C21 C16 174.1(2) . . . . ?
C22 N2 C21 C20 -4.8(4) . . . . ?
C22 C23 C24 C25 -175.9(2) . . . . ?
C22 C23 C36 O2 -0.4(4) . . . . ?
C22 C23 C36 C31 177.4(2) . . . . ?
C23 C24 C25 C26 176.9(2) . . . . ?
C23 C24 C25 C30 -1.5(4) . . . . ?
C24 C23 C36 O2 -174.6(2) . . . . ?
C24 C23 C36 C31 3.2(3) . . . . ?
C24 C25 C26 C27 -8.8(4) . . . . ?
C24 C25 C26 C28 110.5(4) . . . . ?
C24 C25 C26 C29 -127.8(4) . . . . ?
C24 C25 C30 C31 2.8(4) . . . . ?
C25 C30 C31 C32 176.6(2) . . . . ?
C25 C30 C31 C36 -1.0(4) . . . . ?
C26 C25 C30 C31 -175.7(3) . . . . ?
C30 C25 C26 C27 169.6(3) . . . . ?
C30 C25 C26 C28 -71.2(5) . . . . ?
C30 C25 C26 C29 50.5(5) . . . . ?
C30 C31 C32 C33 4.7(4) . . . . ?
C30 C31 C32 C34 -113.5(3) . . . . ?
C30 C31 C32 C35 124.8(3) . . . . ?
C30 C31 C36 O2 175.8(2) . . . . ?
C30 C31 C36 C23 -2.0(3) . . . . ?
C32 C31 C36 O2 -1.7(3) . . . . ?
C32 C31 C36 C23 -179.6(2) . . . . ?
C36 C23 C24 C25 -1.4(4) . . . . ?
C36 C31 C32 C33 -177.9(2) . . . . ?
C36 C31 C32 C34 64.0(3) . . . . ?
C36 C31 C32 C35 -57.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
