# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_as1130_p21c
_database_code_depnum_ccdc_archive 'CCDC 1857723'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_as1130_p21c         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: These reflections were blocked by beam stop.
;
# Added during the CSD deposition process: Thursday 27 September 2018 05:39 PM
# end Validation Reply Form

_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H25 Cl Fe Ga N5 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H41 Cl Fe Ga N5 O6'
_chemical_formula_weight         908.85
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      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                   9.7841(14)
_cell_length_b                   15.069(2)
_cell_length_c                   28.034(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.701(4)
_cell_angle_gamma                90
_cell_volume                     4128.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.311
_cell_measurement_theta_min      2.928
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1000 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.7815. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            64624
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_temperature      170.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_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                6749
_reflns_number_total             8735
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8735
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.124
_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)+(0.0510P)²+11.6170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C5-C6 \\sim C6-C1A \\sim C1A-C1B
 with sigma of 0.02
 O5-C5 \\sim O5-C1B
 with sigma of 0.02
 O5-C6 \\sim O5-C1A
 with sigma of 0.04
 C6-C1B \\sim C5-C1A
 with sigma of 0.04
 C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 O6-C1C \\sim O6-C1F
 with sigma of 0.02
 O6-C1D \\sim O6-C1E
 with sigma of 0.04
 C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O5 \\sim C5 \\sim C6 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O6 \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O5, C5, C6, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B), C5(H5A,H5B), C6(H6A,H6B), C1A(H1AA,H1AB),
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C9(H9), C2(H2), C22(H22), C0AA(H0AA), C26(H26), C3(H3),
 C18(H18), C24(H24), C29(H29), C30(H30), C4(H4), C25(H25), C15(H15), C31(H31),
 C23(H23), C17(H17), C33(H33), C16(H16), C32(H32)
;
_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
Ga1 Ga 0.27972(4) 0.67773(3) 0.68576(2) 0.02638(13) Uani 1 1 d . . . . .
Fe1 Fe 0.11564(6) 0.66109(4) 0.62067(2) 0.02869(16) Uani 1 1 d . . . . .
Cl1 Cl 0.23732(12) 0.66620(8) 0.76360(4) 0.0433(3) Uani 1 1 d . . . . .
N2 N 0.4799(3) 0.7063(2) 0.66125(11) 0.0242(7) Uani 1 1 d . . . . .
N1 N 0.3134(3) 0.8196(2) 0.69461(12) 0.0284(7) Uani 1 1 d . . . . .
N3 N 0.4005(3) 0.5572(2) 0.69148(13) 0.0300(8) Uani 1 1 d . . . . .
O1 O -0.0690(4) 0.7364(3) 0.68873(13) 0.0532(9) Uani 1 1 d . . . . .
O2 O 0.2845(3) 0.7881(2) 0.57122(11) 0.0444(8) Uani 1 1 d . . . . .
O4 O -0.0811(4) 0.6424(3) 0.53985(12) 0.0561(10) Uani 1 1 d . . . . .
N4 N 0.4304(4) 0.9417(2) 0.67729(13) 0.0328(8) Uani 1 1 d . . . . .
C7 C 0.4182(4) 0.8519(2) 0.67273(14) 0.0281(9) Uani 1 1 d . . . . .
N5 N 0.5667(4) 0.4725(2) 0.66404(13) 0.0343(8) Uani 1 1 d . . . . .
C13 C 0.5091(4) 0.5551(2) 0.66569(15) 0.0277(9) Uani 1 1 d . . . . .
C8 C 0.5083(4) 0.7904(3) 0.64875(14) 0.0275(8) Uani 1 1 d . . . . .
C12 C 0.5547(4) 0.6388(3) 0.64484(15) 0.0278(8) Uani 1 1 d . . . . .
O3 O 0.1826(5) 0.4721(2) 0.61932(17) 0.0799(15) Uani 1 1 d . . . . .
C34 C 0.0058(5) 0.7055(3) 0.66239(16) 0.0364(10) Uani 1 1 d . . . . .
C1 C 0.2507(5) 0.8916(3) 0.71561(15) 0.0349(10) Uani 1 1 d . . . . .
C11 C 0.6558(4) 0.6532(3) 0.61326(16) 0.0353(10) Uani 1 1 d . . . . .
H11 H 0.707277 0.605185 0.601406 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6806(4) 0.7401(3) 0.59915(17) 0.0378(10) Uani 1 1 d . . . . .
H10 H 0.748835 0.751648 0.576950 0.045 Uiso 1 1 calc R . . . .
C35 C 0.2200(4) 0.7373(3) 0.59135(15) 0.0335(9) Uani 1 1 d . . . . .
C9 C 0.6073(4) 0.8091(3) 0.61702(16) 0.0348(10) Uani 1 1 d . . . . .
H9 H 0.624600 0.868475 0.607677 0.042 Uiso 1 1 calc R . . . .
C19 C 0.3820(5) 0.4711(3) 0.70754(16) 0.0379(11) Uani 1 1 d . . . . .
C21 C 0.5166(5) 1.0479(3) 0.61699(16) 0.0350(10) Uani 1 1 d . . . . .
C37 C -0.0047(5) 0.6504(3) 0.57195(17) 0.0387(10) Uani 1 1 d . . . . .
C14 C 0.4859(5) 0.4179(3) 0.69056(16) 0.0403(11) Uani 1 1 d . . . . .
C3AA C 0.3255(4) 0.9681(3) 0.70426(16) 0.0345(10) Uani 1 1 d . . . . .
C36 C 0.1579(5) 0.5468(3) 0.62121(18) 0.0469(12) Uani 1 1 d . . . . .
C20 C 0.5409(5) 1.0003(3) 0.66374(17) 0.0403(11) Uani 1 1 d . . . . .
H20A H 0.625608 0.964698 0.662092 0.048 Uiso 1 1 calc R . . . .
H20B H 0.556657 1.045065 0.689233 0.048 Uiso 1 1 calc R . . . .
C28 C 0.6507(5) 0.4287(3) 0.58556(18) 0.0452(12) Uani 1 1 d . . . . .
C27 C 0.6845(5) 0.4437(3) 0.63818(18) 0.0470(13) Uani 1 1 d . . . . .
H27A H 0.720504 0.387805 0.652499 0.056 Uiso 1 1 calc R . . . .
H27B H 0.757405 0.489069 0.641784 0.056 Uiso 1 1 calc R . . . .
C2 C 0.1385(5) 0.8952(4) 0.74370(17) 0.0436(12) Uani 1 1 d . . . . .
H2 H 0.088813 0.843542 0.751716 0.052 Uiso 1 1 calc R . . . .
C22 C 0.5958(6) 1.1221(3) 0.60845(19) 0.0492(13) Uani 1 1 d . . . . .
H22 H 0.659223 1.142996 0.632591 0.059 Uiso 1 1 calc R . . . .
C0AA C 0.2860(6) 1.0515(3) 0.7200(2) 0.0554(15) Uani 1 1 d . . . . .
H0AA H 0.334063 1.103615 0.711688 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4245(5) 1.0183(3) 0.58202(18) 0.0450(12) Uani 1 1 d . . . . .
H26 H 0.370171 0.967390 0.587404 0.054 Uiso 1 1 calc R . . . .
C3 C 0.1026(6) 0.9797(4) 0.7596(2) 0.0628(17) Uani 1 1 d . . . . .
H3 H 0.026242 0.985778 0.779046 0.075 Uiso 1 1 calc R . . . .
C18 C 0.2825(6) 0.4364(4) 0.73606(18) 0.0523(14) Uani 1 1 d . . . . .
H18 H 0.211164 0.471952 0.747683 0.063 Uiso 1 1 calc R . . . .
C24 C 0.4903(7) 1.1367(4) 0.5306(2) 0.0641(16) Uani 1 1 d . . . . .
H24 H 0.480143 1.167233 0.501042 0.077 Uiso 1 1 calc R . . . .
C29 C 0.5206(6) 0.4039(3) 0.56861(19) 0.0505(13) Uani 1 1 d . . . . .
H29 H 0.448391 0.398290 0.589904 0.061 Uiso 1 1 calc R . . . .
C30 C 0.4974(7) 0.3875(4) 0.5202(2) 0.0602(16) Uani 1 1 d . . . . .
H30 H 0.408398 0.370844 0.508439 0.072 Uiso 1 1 calc R . . . .
C4 C 0.1762(7) 1.0553(4) 0.7476(2) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.148292 1.111365 0.759196 0.084 Uiso 1 1 calc R . . . .
C25 C 0.4112(6) 1.0631(4) 0.5388(2) 0.0643(16) Uani 1 1 d . . . . .
H25 H 0.347076 1.042914 0.514718 0.077 Uiso 1 1 calc R . . . .
C15 C 0.4980(7) 0.3279(3) 0.7014(2) 0.0610(17) Uani 1 1 d . . . . .
H15 H 0.569253 0.291988 0.690027 0.073 Uiso 1 1 calc R . . . .
C31 C 0.5992(8) 0.3949(4) 0.4894(2) 0.0683(19) Uani 1 1 d . . . . .
H31 H 0.581920 0.382911 0.456404 0.082 Uiso 1 1 calc R . . . .
C23 C 0.5833(6) 1.1659(3) 0.5650(2) 0.0582(15) Uani 1 1 d . . . . .
H23 H 0.639026 1.216014 0.559204 0.070 Uiso 1 1 calc R . . . .
C17 C 0.2939(8) 0.3461(4) 0.7465(2) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.227794 0.319187 0.765620 0.090 Uiso 1 1 calc R . . . .
C33 C 0.7535(6) 0.4366(4) 0.5545(2) 0.0636(16) Uani 1 1 d . . . . .
H33 H 0.842728 0.453555 0.565809 0.076 Uiso 1 1 calc R . . . .
C16 C 0.3986(9) 0.2948(4) 0.7300(2) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.402413 0.233880 0.738661 0.089 Uiso 1 1 calc R . . . .
C32 C 0.7268(8) 0.4198(5) 0.5060(2) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.798160 0.425651 0.484400 0.090 Uiso 1 1 calc R . . . .
O5 O -0.1698(5) 0.9439(4) 0.6000(2) 0.123(2) Uani 1 1 d D U . . .
C5 C -0.1145(9) 0.9521(10) 0.5572(3) 0.166(5) Uani 1 1 d D U . . .
H5A H -0.156242 1.003427 0.540034 0.200 Uiso 1 1 calc R . . . .
H5B H -0.134719 0.898146 0.538037 0.200 Uiso 1 1 calc R . . . .
C6 C 0.0336(7) 0.9646(6) 0.5624(2) 0.093(2) Uani 1 1 d D U . . .
H6A H 0.061098 1.021657 0.548131 0.111 Uiso 1 1 calc R . . . .
H6B H 0.082647 0.915623 0.546979 0.111 Uiso 1 1 calc R . . . .
C1A C 0.0618(5) 0.9645(5) 0.6147(2) 0.0616(15) Uani 1 1 d D U . . .
H1AA H 0.109564 0.909380 0.625122 0.074 Uiso 1 1 calc R . . . .
H1AB H 0.118616 1.016140 0.624761 0.074 Uiso 1 1 calc R . . . .
C1B C -0.0742(7) 0.9697(6) 0.6345(3) 0.093(2) Uani 1 1 d D U . . .
H1BA H -0.078284 0.930332 0.662705 0.111 Uiso 1 1 calc R . . . .
H1BB H -0.092713 1.031219 0.644772 0.111 Uiso 1 1 calc R . . . .
O6 O 0.1690(9) 1.2359(6) 0.6224(3) 0.162(3) Uani 1 1 d D U . . .
C1C C 0.0327(10) 1.2572(8) 0.6468(3) 0.122(3) Uani 1 1 d D U . . .
H1CA H 0.016355 1.212349 0.671762 0.147 Uiso 1 1 calc R . . . .
H1CB H 0.038990 1.316213 0.662278 0.147 Uiso 1 1 calc R . . . .
C1D C -0.0716(9) 1.2563(7) 0.6135(3) 0.112(3) Uani 1 1 d D U . . .
H1DA H -0.120039 1.313998 0.613848 0.134 Uiso 1 1 calc R . . . .
H1DB H -0.137542 1.209330 0.621366 0.134 Uiso 1 1 calc R . . . .
C1E C -0.0262(10) 1.2415(7) 0.5690(3) 0.123(3) Uani 1 1 d D U . . .
H1EA H -0.069760 1.283770 0.545954 0.147 Uiso 1 1 calc R . . . .
H1EB H -0.050045 1.180458 0.558502 0.147 Uiso 1 1 calc R . . . .
C1F C 0.1158(11) 1.2526(7) 0.5708(3) 0.117(3) Uani 1 1 d D U . . .
H1FA H 0.139210 1.313586 0.560823 0.140 Uiso 1 1 calc R . . . .
H1FB H 0.158116 1.210162 0.548901 0.140 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
Ga1 Fe1 2.3862(8) . ?
Ga1 Cl1 2.2469(12) . ?
Ga1 N2 2.149(3) . ?
Ga1 N1 2.175(3) . ?
Ga1 N3 2.169(3) . ?
Fe1 C34 1.757(5) . ?
Fe1 C35 1.765(5) . ?
Fe1 C37 1.768(5) . ?
Fe1 C36 1.771(5) . ?
N2 C8 1.347(5) . ?
N2 C12 1.347(5) . ?
N1 C7 1.313(5) . ?
N1 C1 1.392(5) . ?
N3 C13 1.313(5) . ?
N3 C19 1.387(5) . ?
O1 C34 1.162(6) . ?
O2 C35 1.156(5) . ?
O4 C37 1.149(6) . ?
N4 C7 1.364(5) . ?
N4 C3AA 1.363(6) . ?
N4 C20 1.460(6) . ?
C7 C8 1.464(6) . ?
N5 C13 1.368(5) . ?
N5 C14 1.382(6) . ?
N5 C27 1.457(6) . ?
C13 C12 1.468(5) . ?
C8 C9 1.375(6) . ?
C12 C11 1.375(6) . ?
O3 C36 1.153(6) . ?
C1 C3AA 1.410(7) . ?
C1 C2 1.382(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C19 C14 1.395(7) . ?
C19 C18 1.391(7) . ?
C21 C20 1.503(6) . ?
C21 C22 1.388(6) . ?
C21 C26 1.374(6) . ?
C14 C15 1.394(6) . ?
C3AA C0AA 1.393(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C28 C27 1.513(7) . ?
C28 C29 1.388(7) . ?
C28 C33 1.367(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.399(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(7) . ?
C0AA H0AA 0.9500 . ?
C0AA C4 1.354(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(8) . ?
C24 C23 1.367(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.353(9) . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(9) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.380(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(8) . ?
C16 H16 0.9500 . ?
C32 H32 0.9500 . ?
O5 C5 1.345(9) . ?
O5 C1B 1.370(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.462(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C1A 1.480(8) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.468(8) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
O6 C1C 1.561(11) . ?
O6 C1F 1.537(10) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.352(10) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.362(10) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.398(10) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?

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
Cl1 Ga1 Fe1 125.88(4) . . ?
N2 Ga1 Fe1 111.52(9) . . ?
N2 Ga1 Cl1 122.59(9) . . ?
N2 Ga1 N1 72.79(12) . . ?
N2 Ga1 N3 71.94(12) . . ?
N1 Ga1 Fe1 106.46(9) . . ?
N1 Ga1 Cl1 89.95(10) . . ?
N3 Ga1 Fe1 108.24(9) . . ?
N3 Ga1 Cl1 89.34(10) . . ?
N3 Ga1 N1 137.35(13) . . ?
C34 Fe1 Ga1 82.04(15) . . ?
C34 Fe1 C35 116.6(2) . . ?
C34 Fe1 C37 98.2(2) . . ?
C34 Fe1 C36 120.9(2) . . ?
C35 Fe1 Ga1 84.53(14) . . ?
C35 Fe1 C37 94.5(2) . . ?
C35 Fe1 C36 119.8(2) . . ?
C37 Fe1 Ga1 178.98(16) . . ?
C37 Fe1 C36 93.7(2) . . ?
C36 Fe1 Ga1 86.99(15) . . ?
C8 N2 Ga1 118.3(3) . . ?
C12 N2 Ga1 118.4(2) . . ?
C12 N2 C8 120.0(3) . . ?
C7 N1 Ga1 115.4(3) . . ?
C7 N1 C1 106.1(3) . . ?
C1 N1 Ga1 138.4(3) . . ?
C13 N3 Ga1 115.6(3) . . ?
C13 N3 C19 106.1(4) . . ?
C19 N3 Ga1 136.7(3) . . ?
C7 N4 C20 129.7(4) . . ?
C3AA N4 C7 106.1(4) . . ?
C3AA N4 C20 123.7(4) . . ?
N1 C7 N4 113.0(4) . . ?
N1 C7 C8 118.7(3) . . ?
N4 C7 C8 128.2(4) . . ?
C13 N5 C14 106.0(4) . . ?
C13 N5 C27 128.7(4) . . ?
C14 N5 C27 125.2(4) . . ?
N3 C13 N5 112.7(4) . . ?
N3 C13 C12 117.9(3) . . ?
N5 C13 C12 129.4(4) . . ?
N2 C8 C7 109.9(3) . . ?
N2 C8 C9 121.4(4) . . ?
C9 C8 C7 128.7(4) . . ?
N2 C12 C13 109.4(3) . . ?
N2 C12 C11 121.3(4) . . ?
C11 C12 C13 129.3(4) . . ?
O1 C34 Fe1 177.7(4) . . ?
N1 C1 C3AA 107.4(4) . . ?
C2 C1 N1 130.5(5) . . ?
C2 C1 C3AA 122.1(4) . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.1(4) . . ?
C10 C11 H11 120.9 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
O2 C35 Fe1 177.7(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.7 . . ?
N3 C19 C14 108.5(4) . . ?
N3 C19 C18 130.1(5) . . ?
C18 C19 C14 121.4(4) . . ?
C22 C21 C20 117.9(4) . . ?
C26 C21 C20 122.6(4) . . ?
C26 C21 C22 119.4(4) . . ?
O4 C37 Fe1 178.6(4) . . ?
N5 C14 C19 106.7(4) . . ?
N5 C14 C15 130.6(5) . . ?
C15 C14 C19 122.7(5) . . ?
N4 C3AA C1 107.4(4) . . ?
N4 C3AA C0AA 131.8(5) . . ?
C0AA C3AA C1 120.8(5) . . ?
O3 C36 Fe1 176.7(5) . . ?
N4 C20 C21 115.3(4) . . ?
N4 C20 H20A 108.5 . . ?
N4 C20 H20B 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C29 C28 C27 121.9(5) . . ?
C33 C28 C27 118.3(5) . . ?
C33 C28 C29 119.7(5) . . ?
N5 C27 C28 112.8(4) . . ?
N5 C27 H27A 109.0 . . ?
N5 C27 H27B 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C1 C2 H2 122.1 . . ?
C1 C2 C3 115.8(5) . . ?
C3 C2 H2 122.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C3AA C0AA H0AA 121.4 . . ?
C4 C0AA C3AA 117.3(6) . . ?
C4 C0AA H0AA 121.4 . . ?
C21 C26 H26 120.1 . . ?
C21 C26 C25 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C19 C18 H18 122.0 . . ?
C19 C18 C17 115.9(6) . . ?
C17 C18 H18 122.0 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(6) . . ?
C31 C30 H30 119.4 . . ?
C0AA C4 C3 122.3(5) . . ?
C0AA C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
C14 C15 H15 122.5 . . ?
C16 C15 C14 115.0(6) . . ?
C16 C15 H15 122.5 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H17 119.0 . . ?
C28 C33 H33 120.1 . . ?
C28 C33 C32 119.7(6) . . ?
C32 C33 H33 120.1 . . ?
C15 C16 H16 118.5 . . ?
C17 C16 C15 123.1(5) . . ?
C17 C16 H16 118.5 . . ?
C31 C32 C33 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C5 O5 C1B 108.3(6) . . ?
O5 C5 H5A 109.4 . . ?
O5 C5 H5B 109.4 . . ?
O5 C5 C6 111.3(6) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
C5 C6 C1A 103.5(6) . . ?
H6A C6 H6B 109.0 . . ?
C1A C6 H6A 111.1 . . ?
C1A C6 H6B 111.1 . . ?
C6 C1A H1AA 110.9 . . ?
C6 C1A H1AB 110.9 . . ?
H1AA C1A H1AB 108.9 . . ?
C1B C1A C6 104.2(5) . . ?
C1B C1A H1AA 110.9 . . ?
C1B C1A H1AB 110.9 . . ?
O5 C1B C1A 108.6(6) . . ?
O5 C1B H1BA 110.0 . . ?
O5 C1B H1BB 110.0 . . ?
C1A C1B H1BA 110.0 . . ?
C1A C1B H1BB 110.0 . . ?
H1BA C1B H1BB 108.4 . . ?
C1F O6 C1C 97.0(7) . . ?
O6 C1C H1CA 109.9 . . ?
O6 C1C H1CB 109.9 . . ?
H1CA C1C H1CB 108.3 . . ?
C1D C1C O6 109.1(7) . . ?
C1D C1C H1CA 109.9 . . ?
C1D C1C H1CB 109.9 . . ?
C1C C1D H1DA 109.3 . . ?
C1C C1D H1DB 109.3 . . ?
C1C C1D C1E 111.5(8) . . ?
H1DA C1D H1DB 108.0 . . ?
C1E C1D H1DA 109.3 . . ?
C1E C1D H1DB 109.3 . . ?
C1D C1E H1EA 110.0 . . ?
C1D C1E H1EB 110.0 . . ?
C1D C1E C1F 108.4(8) . . ?
H1EA C1E H1EB 108.4 . . ?
C1F C1E H1EA 110.0 . . ?
C1F C1E H1EB 110.0 . . ?
O6 C1F H1FA 110.1 . . ?
O6 C1F H1FB 110.1 . . ?
C1E C1F O6 107.8(8) . . ?
C1E C1F H1FA 110.1 . . ?
C1E C1F H1FB 110.1 . . ?
H1FA C1F H1FB 108.5 . . ?

_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_as661_p-1
_database_code_depnum_ccdc_archive 'CCDC 1857729'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H25 Cl2 Ga N5, Cl4 Ga'
_chemical_formula_sum            'C33 H27 Cl6 Ga2 N5'
_chemical_formula_weight         845.73
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   7.7334(9)
_cell_length_b                   13.7970(16)
_cell_length_c                   16.6692(17)
_cell_angle_alpha                92.736(4)
_cell_angle_beta                 102.861(4)
_cell_angle_gamma                101.348(4)
_cell_volume                     1692.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0862 before and 0.0651 after correction. The Ratio of minimum to maximum transmission is 0.7657. 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    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            110801
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_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                8639
_reflns_number_total             10302
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.079
_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)+(0.0836P)²+11.5686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C11(H11), C15(H15), C9(H9), C10(H10), C8(H8), C19(H19),
 C25(H25), C22(H22), C24(H24), C23(H23), C28(H28), C27(H27), C21(H21), C31(H31),
  C29(H29), C30(H30), C32(H32), C34(H34), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Ga1 Ga 0.02947(6) 0.32635(3) 0.12349(3) 0.01576(11) Uani 1 1 d . . . . .
Ga2 Ga 0.33720(7) 0.32098(4) 0.44313(3) 0.02545(13) Uani 1 1 d . . . . .
Cl3 Cl 0.24259(15) 0.24363(8) 0.12005(8) 0.0285(2) Uani 1 1 d . . . . .
Cl4 Cl -0.11119(19) 0.35881(9) 0.00271(7) 0.0349(3) Uani 1 1 d . . . . .
Cl5 Cl 0.3459(2) 0.46618(11) 0.39832(10) 0.0433(3) Uani 1 1 d . . . . .
Cl6 Cl 0.2221(2) 0.30552(11) 0.55033(9) 0.0430(3) Uani 1 1 d . . . . .
Cl7 Cl 0.17548(19) 0.21412(13) 0.33978(9) 0.0456(4) Uani 1 1 d . . . . .
Cl8 Cl 0.60978(18) 0.29333(10) 0.47321(7) 0.0343(3) Uani 1 1 d . . . . .
N2 N 0.2035(4) 0.4609(2) 0.1641(2) 0.0163(6) Uani 1 1 d . . . . .
N3 N 0.2756(5) 0.6045(2) 0.2426(2) 0.0177(6) Uani 1 1 d . . . . .
N4 N -0.1632(5) 0.2084(2) 0.1396(2) 0.0176(6) Uani 1 1 d . . . . .
N1 N -0.0755(5) 0.3823(2) 0.2148(2) 0.0166(6) Uani 1 1 d . . . . .
C5 C -0.2225(5) 0.1100(3) 0.1097(2) 0.0184(7) Uani 1 1 d . . . . .
C3 C -0.2596(5) 0.2250(3) 0.1938(2) 0.0169(7) Uani 1 1 d . . . . .
C2 C -0.0094(5) 0.4770(3) 0.2461(2) 0.0167(7) Uani 1 1 d . . . . .
C6 C 0.3691(5) 0.5129(3) 0.1532(2) 0.0193(7) Uani 1 1 d . . . . .
C4 C 0.1547(5) 0.5178(3) 0.2181(2) 0.0172(7) Uani 1 1 d . . . . .
C1 C -0.2205(6) 0.3269(3) 0.2345(2) 0.0178(7) Uani 1 1 d . . . . .
N6 N -0.3789(5) 0.1422(2) 0.2018(2) 0.0187(6) Uani 1 1 d . . . . .
C13 C 0.1733(5) 0.7588(3) 0.2786(2) 0.0167(7) Uani 1 1 d . . . . .
C12 C 0.2819(6) 0.6816(3) 0.3081(3) 0.0202(7) Uani 1 1 d . . . . .
H12A H 0.410024 0.715465 0.331436 0.024 Uiso 1 1 calc R . . . .
H12B H 0.235058 0.649244 0.352970 0.024 Uiso 1 1 calc R . . . .
C18 C 0.4137(6) 0.6037(3) 0.2015(3) 0.0201(7) Uani 1 1 d . . . . .
C16 C -0.4963(6) 0.1225(3) 0.2603(3) 0.0228(8) Uani 1 1 d . . . . .
H16A H -0.614943 0.080712 0.230792 0.027 Uiso 1 1 calc R . . . .
H16B H -0.518248 0.186179 0.281412 0.027 Uiso 1 1 calc R . . . .
C14 C 0.1631(6) 0.7910(3) 0.2003(3) 0.0215(7) Uani 1 1 d . . . . .
H14 H 0.217123 0.761442 0.162323 0.026 Uiso 1 1 calc R . . . .
C7 C -0.3579(5) 0.0673(3) 0.1486(3) 0.0196(7) Uani 1 1 d . . . . .
C20 C 0.4831(6) 0.4877(4) 0.1052(3) 0.0247(8) Uani 1 1 d . . . . .
H20 H 0.454391 0.425627 0.072697 0.030 Uiso 1 1 calc R . . . .
C17 C -0.4135(6) 0.0709(3) 0.3321(3) 0.0199(7) Uani 1 1 d . . . . .
C11 C -0.1734(6) 0.0536(3) 0.0499(3) 0.0249(8) Uani 1 1 d . . . . .
H11 H -0.082404 0.081603 0.022635 0.030 Uiso 1 1 calc R . . . .
C15 C 0.0722(6) 0.8674(4) 0.1783(3) 0.0263(8) Uani 1 1 d . . . . .
H15 H 0.065945 0.890329 0.125083 0.032 Uiso 1 1 calc R . . . .
C9 C -0.3983(7) -0.0876(3) 0.0722(3) 0.0312(10) Uani 1 1 d . . . . .
H9 H -0.457001 -0.155432 0.057992 0.037 Uiso 1 1 calc R . . . .
C10 C -0.2640(7) -0.0453(3) 0.0321(3) 0.0293(9) Uani 1 1 d . . . . .
H10 H -0.234072 -0.085586 -0.008425 0.035 Uiso 1 1 calc R . . . .
C8 C -0.4471(6) -0.0328(3) 0.1318(3) 0.0269(9) Uani 1 1 d . . . . .
H8 H -0.536062 -0.061391 0.159909 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5708(6) 0.6745(3) 0.2034(3) 0.0257(8) Uani 1 1 d . . . . .
H19 H 0.600085 0.736363 0.236191 0.031 Uiso 1 1 calc R . . . .
C25 C 0.0887(6) 0.7998(3) 0.3330(3) 0.0218(8) Uani 1 1 d . . . . .
H25 H 0.093830 0.776407 0.386025 0.026 Uiso 1 1 calc R . . . .
C22 C 0.6812(6) 0.6493(4) 0.1547(3) 0.0306(10) Uani 1 1 d . . . . .
H22 H 0.788780 0.695723 0.153295 0.037 Uiso 1 1 calc R . . . .
C24 C -0.0033(7) 0.8748(4) 0.3102(3) 0.0286(9) Uani 1 1 d . . . . .
H24 H -0.062329 0.901947 0.347304 0.034 Uiso 1 1 calc R . . . .
C23 C -0.0093(7) 0.9102(4) 0.2331(3) 0.0298(9) Uani 1 1 d . . . . .
H23 H -0.068342 0.963147 0.218144 0.036 Uiso 1 1 calc R . . . .
C28 C -0.5132(7) -0.0164(3) 0.3516(3) 0.0301(10) Uani 1 1 d . . . . .
H28 H -0.630116 -0.044661 0.317550 0.036 Uiso 1 1 calc R . . . .
C27 C -0.2425(6) 0.1110(3) 0.3824(3) 0.0279(9) Uani 1 1 d . . . . .
H27 H -0.171670 0.169867 0.369230 0.033 Uiso 1 1 calc R . . . .
C21 C 0.6393(6) 0.5570(4) 0.1070(3) 0.0299(9) Uani 1 1 d . . . . .
H21 H 0.720600 0.542102 0.075428 0.036 Uiso 1 1 calc R . . . .
C31 C -0.1751(7) 0.0662(4) 0.4509(3) 0.0327(10) Uani 1 1 d . . . . .
H31 H -0.059308 0.095146 0.485542 0.039 Uiso 1 1 calc R . . . .
C29 C -0.4445(8) -0.0628(4) 0.4199(3) 0.0351(11) Uani 1 1 d . . . . .
H29 H -0.513436 -0.122762 0.432333 0.042 Uiso 1 1 calc R . . . .
C30 C -0.2752(8) -0.0214(4) 0.4698(3) 0.0345(11) Uani 1 1 d . . . . .
H30 H -0.227268 -0.052488 0.516882 0.041 Uiso 1 1 calc R . . . .
C32 C -0.0938(6) 0.5219(3) 0.2982(3) 0.0240(8) Uani 1 1 d . . . . .
H32 H -0.048474 0.589324 0.319833 0.029 Uiso 1 1 calc R . . . .
C34 C -0.3115(7) 0.3680(3) 0.2862(3) 0.0261(9) Uani 1 1 d . . . . .
H34 H -0.416169 0.329807 0.299336 0.031 Uiso 1 1 calc R . . . .
C33 C -0.2448(7) 0.4664(3) 0.3180(3) 0.0270(9) Uani 1 1 d . . . . .
H33 H -0.303771 0.495974 0.353807 0.032 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
Ga1 Cl3 2.1905(11) . ?
Ga1 Cl4 2.1771(12) . ?
Ga1 N2 2.051(3) . ?
Ga1 N4 2.051(3) . ?
Ga1 N1 2.063(3) . ?
Ga2 Cl5 2.1650(14) . ?
Ga2 Cl6 2.1680(13) . ?
Ga2 Cl7 2.1860(15) . ?
Ga2 Cl8 2.1690(13) . ?
N2 C6 1.394(5) . ?
N2 C4 1.330(5) . ?
N3 C4 1.347(5) . ?
N3 C12 1.473(5) . ?
N3 C18 1.393(5) . ?
N4 C5 1.375(5) . ?
N4 C3 1.332(5) . ?
N1 C2 1.339(5) . ?
N1 C1 1.342(5) . ?
C5 C7 1.399(6) . ?
C5 C11 1.398(6) . ?
C3 C1 1.476(5) . ?
C3 N6 1.353(5) . ?
C2 C4 1.467(5) . ?
C2 C32 1.387(5) . ?
C6 C18 1.394(6) . ?
C6 C20 1.396(6) . ?
C1 C34 1.393(6) . ?
N6 C16 1.473(5) . ?
N6 C7 1.387(5) . ?
C13 C12 1.517(5) . ?
C13 C14 1.389(6) . ?
C13 C25 1.389(6) . ?
C18 C19 1.395(6) . ?
C16 C17 1.508(6) . ?
C14 C15 1.398(6) . ?
C7 C8 1.401(6) . ?
C20 C21 1.378(6) . ?
C17 C28 1.390(6) . ?
C17 C27 1.390(6) . ?
C11 C10 1.391(6) . ?
C15 C23 1.391(7) . ?
C9 C10 1.405(8) . ?
C9 C8 1.381(7) . ?
C19 C22 1.381(7) . ?
C25 C24 1.389(6) . ?
C22 C21 1.410(8) . ?
C24 C23 1.390(7) . ?
C28 C29 1.388(7) . ?
C27 C31 1.374(7) . ?
C31 C30 1.391(8) . ?
C29 C30 1.382(8) . ?
C32 C33 1.379(6) . ?
C34 C33 1.387(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
Cl4 Ga1 Cl3 114.29(5) . . ?
N2 Ga1 Cl3 95.49(10) . . ?
N2 Ga1 Cl4 100.13(10) . . ?
N2 Ga1 N1 76.73(13) . . ?
N4 Ga1 Cl3 96.77(10) . . ?
N4 Ga1 Cl4 98.10(10) . . ?
N4 Ga1 N2 151.48(13) . . ?
N4 Ga1 N1 76.47(13) . . ?
N1 Ga1 Cl3 135.49(10) . . ?
N1 Ga1 Cl4 110.22(10) . . ?
Cl5 Ga2 Cl6 112.84(7) . . ?
Cl5 Ga2 Cl7 106.05(7) . . ?
Cl5 Ga2 Cl8 109.15(6) . . ?
Cl6 Ga2 Cl7 110.98(6) . . ?
Cl6 Ga2 Cl8 109.61(6) . . ?
Cl8 Ga2 Cl7 108.04(6) . . ?
C6 N2 Ga1 138.1(3) . . ?
C4 N2 Ga1 115.4(3) . . ?
C4 N2 C6 106.4(3) . . ?
C4 N3 C12 128.7(4) . . ?
C4 N3 C18 106.8(3) . . ?
C18 N3 C12 124.0(3) . . ?
C5 N4 Ga1 136.8(3) . . ?
C3 N4 Ga1 116.6(3) . . ?
C3 N4 C5 106.6(3) . . ?
C2 N1 Ga1 118.7(3) . . ?
C2 N1 C1 121.7(3) . . ?
C1 N1 Ga1 119.2(3) . . ?
N4 C5 C7 108.3(3) . . ?
N4 C5 C11 131.2(4) . . ?
C11 C5 C7 120.5(4) . . ?
N4 C3 C1 116.8(3) . . ?
N4 C3 N6 112.0(3) . . ?
N6 C3 C1 131.2(4) . . ?
N1 C2 C4 110.2(3) . . ?
N1 C2 C32 120.4(4) . . ?
C32 C2 C4 129.3(4) . . ?
C18 C6 N2 107.9(3) . . ?
C18 C6 C20 121.1(4) . . ?
C20 C6 N2 131.0(4) . . ?
N2 C4 N3 112.2(4) . . ?
N2 C4 C2 117.8(3) . . ?
N3 C4 C2 129.8(3) . . ?
N1 C1 C3 110.3(3) . . ?
N1 C1 C34 120.5(4) . . ?
C34 C1 C3 129.3(4) . . ?
C3 N6 C16 130.9(4) . . ?
C3 N6 C7 106.5(3) . . ?
C7 N6 C16 122.1(3) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 C25 120.3(4) . . ?
C25 C13 C12 118.4(4) . . ?
N3 C12 C13 113.8(3) . . ?
N3 C18 C6 106.7(3) . . ?
N3 C18 C19 130.9(4) . . ?
C6 C18 C19 122.4(4) . . ?
N6 C16 C17 112.1(3) . . ?
C13 C14 C15 119.1(4) . . ?
C5 C7 C8 122.7(4) . . ?
N6 C7 C5 106.6(3) . . ?
N6 C7 C8 130.7(4) . . ?
C21 C20 C6 116.9(4) . . ?
C28 C17 C16 119.6(4) . . ?
C27 C17 C16 121.5(4) . . ?
C27 C17 C28 118.8(4) . . ?
C10 C11 C5 116.9(4) . . ?
C23 C15 C14 120.9(4) . . ?
C8 C9 C10 121.6(4) . . ?
C11 C10 C9 122.0(4) . . ?
C9 C8 C7 116.3(4) . . ?
C22 C19 C18 116.0(4) . . ?
C24 C25 C13 120.2(4) . . ?
C19 C22 C21 122.0(4) . . ?
C25 C24 C23 120.2(4) . . ?
C24 C23 C15 119.3(4) . . ?
C29 C28 C17 120.9(5) . . ?
C31 C27 C17 120.5(4) . . ?
C20 C21 C22 121.5(4) . . ?
C27 C31 C30 120.5(5) . . ?
C30 C29 C28 119.6(5) . . ?
C29 C30 C31 119.7(5) . . ?
C33 C32 C2 118.6(4) . . ?
C33 C34 C1 118.0(4) . . ?
C32 C33 C34 120.8(4) . . ?

_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_as721_p-1_new
_database_code_depnum_ccdc_archive 'CCDC 1857726'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_as721_p-1_new       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: These reflections were blocked by beam stop.
;
# Added during the CSD deposition process: Thursday 27 September 2018 05:39 PM
# end Validation Reply Form

_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H21 Cl2 F12 Ga N5, Cl4 Ga'
_chemical_formula_sum            'C37 H21 Cl6 F12 Ga2 N5'
_chemical_formula_weight         1115.73
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   9.0074(7)
_cell_length_b                   14.0425(10)
_cell_length_c                   17.2131(14)
_cell_angle_alpha                81.875(2)
_cell_angle_beta                 86.671(3)
_cell_angle_gamma                75.708(2)
_cell_volume                     2088.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0707 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.8769. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            121980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.840
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_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                10075
_reflns_number_total             12167
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         12167
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.096
_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)+(0.0326P)²+7.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F19-F20
 1.32 with sigma of 0.02
 C01K-F0AA \\sim C01K-F0AB
 with sigma of 0.02
 C01K-F2 \\sim C01K-F2A
 with sigma of 0.02
 C01K-F3 \\sim C01K-F3A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F20, F18, F19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2, F3A, F3, F0AB, C01K, F0AA, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F2A)=Sof(F3A)=Sof(F0AB)=1-FVAR(1)
 Sof(F0AA)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C012(H01A,H01B)
5.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00P(H00P), C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X),
 C010(H010), C011(H011), C013(H013), C015(H015), C016(H016), C019(H019),
 C01A(H01C), C01C(H01D), C01D(H01E), C01I(H01I), C01J(H01J)
;
_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
Ga01 Ga 0.47481(3) 0.14129(2) 0.72817(2) 0.01571(7) Uani 1 1 d . . . . .
Ga02 Ga 1.04299(4) 0.87857(2) 0.78275(2) 0.02122(7) Uani 1 1 d . . . . .
Cl03 Cl 1.00089(8) 0.97987(5) 0.67252(4) 0.02463(13) Uani 1 1 d . . . . .
Cl04 Cl 0.27688(8) 0.26654(6) 0.73445(4) 0.02736(14) Uani 1 1 d . . . . .
Cl05 Cl 0.41876(11) -0.00074(6) 0.75219(4) 0.03280(17) Uani 1 1 d . . . . .
Cl06 Cl 1.26899(9) 0.78167(6) 0.77756(5) 0.03175(16) Uani 1 1 d . . . . .
Cl07 Cl 1.02033(10) 0.96771(6) 0.87893(5) 0.03535(17) Uani 1 1 d . . . . .
Cl08 Cl 0.87082(11) 0.79388(7) 0.79495(6) 0.0446(2) Uani 1 1 d . . . . .
N009 N 0.4933(2) 0.14568(16) 0.60827(12) 0.0168(4) Uani 1 1 d . . . . .
N00A N 0.6837(2) 0.17645(16) 0.69969(13) 0.0162(4) Uani 1 1 d . . . . .
N00B N 0.6203(3) 0.16884(16) 0.49504(13) 0.0171(4) Uani 1 1 d . . . . .
F00C F 1.1568(3) 0.5478(2) 0.92431(17) 0.0591(7) Uani 1 1 d . . . . .
N00D N 0.5589(3) 0.14664(17) 0.83385(13) 0.0183(4) Uani 1 1 d . . . . .
N00E N 0.7242(3) 0.18582(17) 0.90696(13) 0.0193(4) Uani 1 1 d . . . . .
F00F F 1.2035(3) 0.4943(3) 0.81423(16) 0.0687(9) Uani 1 1 d . . . . .
C00G C 0.7273(3) 0.19148(18) 0.62422(15) 0.0168(4) Uani 1 1 d . . . . .
C00H C 0.6179(3) 0.16881(18) 0.57391(14) 0.0155(4) Uani 1 1 d . . . . .
C00I C 0.7646(3) 0.19315(19) 0.75727(15) 0.0170(5) Uani 1 1 d . . . . .
C00J C 0.6891(3) 0.17464(19) 0.83379(15) 0.0173(5) Uani 1 1 d . . . . .
C00K C 0.4088(3) 0.12865(18) 0.54955(15) 0.0174(5) Uani 1 1 d . . . . .
C00L C 0.8972(3) 0.2264(2) 0.73982(17) 0.0216(5) Uani 1 1 d . . . . .
H00L H 0.956177 0.236847 0.780420 0.026 Uiso 1 1 calc R . . . .
F00N F 0.4964(4) 0.6167(2) 0.4172(2) 0.0773(9) Uani 1 1 d . . . . .
C00O C 0.6058(3) 0.16493(19) 0.95672(15) 0.0196(5) Uani 1 1 d . . . . .
C00P C 0.8567(3) 0.2264(2) 0.60261(16) 0.0211(5) Uani 1 1 d . . . . .
H00P H 0.886623 0.237991 0.548949 0.025 Uiso 1 1 calc R . . . .
C00Q C 0.7423(3) 0.18113(19) 0.43725(15) 0.0197(5) Uani 1 1 d . . . . .
H00A H 0.727637 0.151788 0.390078 0.024 Uiso 1 1 calc R . . . .
H00B H 0.842111 0.143999 0.459559 0.024 Uiso 1 1 calc R . . . .
C00R C 0.2174(3) 0.0860(2) 0.48311(18) 0.0257(6) Uani 1 1 d . . . . .
H00R H 0.124899 0.064865 0.483329 0.031 Uiso 1 1 calc R . . . .
C00S C 0.5034(3) 0.13935(19) 0.91042(15) 0.0190(5) Uani 1 1 d . . . . .
C00T C 0.7474(3) 0.28774(19) 0.41287(15) 0.0188(5) Uani 1 1 d . . . . .
C00U C 0.9414(3) 0.2440(2) 0.66154(17) 0.0237(5) Uani 1 1 d . . . . .
H00U H 1.030365 0.268301 0.648200 0.028 Uiso 1 1 calc R . . . .
F00V F 0.4562(4) 0.5875(2) 0.3049(2) 0.0861(11) Uani 1 1 d . . . . .
C00W C 0.2714(3) 0.0986(2) 0.55386(17) 0.0216(5) Uani 1 1 d . . . . .
H00W H 0.218306 0.087401 0.602310 0.026 Uiso 1 1 calc R . . . .
C00X C 0.8889(3) 0.3108(2) 0.39932(17) 0.0242(5) Uani 1 1 d . . . . .
H00X H 0.980688 0.259750 0.404028 0.029 Uiso 1 1 calc R . . . .
C00Y C 0.4870(3) 0.14397(19) 0.47783(15) 0.0182(5) Uani 1 1 d . . . . .
C00Z C 0.8629(3) 0.3182(2) 0.91279(16) 0.0209(5) Uani 1 1 d . . . . .
C010 C 0.5803(4) 0.1673(2) 1.03744(16) 0.0266(6) Uani 1 1 d . . . . .
H010 H 0.650320 0.184023 1.069209 0.032 Uiso 1 1 calc R . . . .
C011 C 1.0040(3) 0.3437(2) 0.91034(18) 0.0251(6) Uani 1 1 d . . . . .
H011 H 1.095522 0.293472 0.920524 0.030 Uiso 1 1 calc R . . . .
C012 C 0.8614(3) 0.2104(2) 0.93245(17) 0.0230(5) Uani 1 1 d . . . . .
H01A H 0.952814 0.169920 0.907636 0.028 Uiso 1 1 calc R . . . .
H01B H 0.869409 0.191813 0.989985 0.028 Uiso 1 1 calc R . . . .
C013 C 0.3703(3) 0.1136(2) 0.94204(17) 0.0243(5) Uani 1 1 d . . . . .
H013 H 0.301557 0.094852 0.910694 0.029 Uiso 1 1 calc R . . . .
C015 C 0.2944(4) 0.1032(2) 0.41114(18) 0.0271(6) Uani 1 1 d . . . . .
H015 H 0.251667 0.094425 0.364258 0.033 Uiso 1 1 calc R . . . .
C016 C 0.4305(3) 0.1327(2) 0.40655(16) 0.0235(5) Uani 1 1 d . . . . .
H016 H 0.482511 0.144603 0.357896 0.028 Uiso 1 1 calc R . . . .
F017 F 0.3615(3) 0.5160(2) 0.4094(4) 0.141(2) Uani 1 1 d . . . . .
C018 C 1.0103(4) 0.4416(2) 0.89318(19) 0.0284(6) Uani 1 1 d . . . . .
C019 C 0.6144(3) 0.3626(2) 0.40399(19) 0.0273(6) Uani 1 1 d . . . . .
H019 H 0.517279 0.347279 0.412276 0.033 Uiso 1 1 calc R . . . .
C01A C 0.4469(4) 0.1436(2) 1.06802(18) 0.0311(7) Uani 1 1 d . . . . .
H01C H 0.423554 0.145539 1.122400 0.037 Uiso 1 1 calc R . . . .
C01B C 0.8953(4) 0.4091(2) 0.3788(2) 0.0290(6) Uani 1 1 d . . . . .
C01C C 0.3443(4) 0.1169(2) 1.02162(18) 0.0297(6) Uani 1 1 d . . . . .
H01D H 0.254502 0.100659 1.045646 0.036 Uiso 1 1 calc R . . . .
C01D C 0.7305(3) 0.3926(2) 0.89769(19) 0.0253(6) Uani 1 1 d . . . . .
H01E H 0.633986 0.376273 0.899300 0.030 Uiso 1 1 calc R . . . .
C01E C 1.1620(4) 0.4696(3) 0.8881(2) 0.0373(7) Uani 1 1 d . . . . .
C01G C 0.7388(4) 0.4907(2) 0.8802(2) 0.0299(6) Uani 1 1 d . . . . .
C01H C 0.6235(4) 0.4598(2) 0.3830(2) 0.0346(7) Uani 1 1 d . . . . .
C01I C 0.8783(4) 0.5161(2) 0.8778(2) 0.0316(7) Uani 1 1 d . . . . .
H01I H 0.883405 0.583418 0.865896 0.038 Uiso 1 1 calc R . . . .
C01J C 0.7638(4) 0.4841(2) 0.3705(2) 0.0356(7) Uani 1 1 d . . . . .
H01J H 0.769094 0.551098 0.356559 0.043 Uiso 1 1 calc R . . . .
C01K C 1.0489(4) 0.4339(3) 0.3700(3) 0.0429(8) Uani 1 1 d D U . . .
C01M C 0.5946(4) 0.5700(3) 0.8633(3) 0.0460(10) Uani 1 1 d . . . . .
C01P C 0.4812(5) 0.5427(3) 0.3772(4) 0.0616(14) Uani 1 1 d . . . . .
F1 F 1.2744(3) 0.3973(2) 0.9179(3) 0.0863(12) Uani 1 1 d . . . . .
F18 F 0.6150(3) 0.6545(2) 0.8377(3) 0.1175(19) Uani 1 1 d . U . . .
F19 F 0.4987(4) 0.5449(3) 0.8256(4) 0.136(2) Uani 1 1 d D U . . .
F20 F 0.5084(5) 0.5842(4) 0.9258(3) 0.145(2) Uani 1 1 d D U . . .
F0AA F 1.0431(10) 0.5255(5) 0.3690(14) 0.107(6) Uani 0.518(18) 1 d D U P A 1
F2 F 1.1248(15) 0.4025(16) 0.3084(7) 0.123(6) Uani 0.518(18) 1 d D U P A 1
F3 F 1.1399(10) 0.3884(9) 0.4275(8) 0.085(4) Uani 0.518(18) 1 d D U P A 1
F2A F 1.0502(13) 0.5098(11) 0.3160(9) 0.093(5) Uani 0.482(18) 1 d D U P A 2
F3A F 1.1595(11) 0.3657(6) 0.3500(14) 0.114(7) Uani 0.482(18) 1 d D U P A 2
F0AB F 1.084(2) 0.461(2) 0.4334(7) 0.148(9) Uani 0.482(18) 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
Ga01 Cl04 2.1833(7) . ?
Ga01 Cl05 2.1549(8) . ?
Ga01 N009 2.054(2) . ?
Ga01 N00A 2.075(2) . ?
Ga01 N00D 2.029(2) . ?
Ga02 Cl03 2.1959(7) . ?
Ga02 Cl06 2.1562(8) . ?
Ga02 Cl07 2.1840(8) . ?
Ga02 Cl08 2.1600(9) . ?
N009 C00H 1.328(3) . ?
N009 C00K 1.381(3) . ?
N00A C00G 1.338(3) . ?
N00A C00I 1.343(3) . ?
N00B C00H 1.356(3) . ?
N00B C00Q 1.465(3) . ?
N00B C00Y 1.388(3) . ?
F00C C01E 1.327(4) . ?
N00D C00J 1.325(3) . ?
N00D C00S 1.382(3) . ?
N00E C00J 1.356(3) . ?
N00E C00O 1.390(4) . ?
N00E C012 1.468(3) . ?
F00F C01E 1.327(5) . ?
C00G C00H 1.467(3) . ?
C00G C00P 1.385(4) . ?
C00I C00J 1.467(4) . ?
C00I C00L 1.389(4) . ?
C00K C00W 1.398(4) . ?
C00K C00Y 1.402(4) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.388(4) . ?
F00N C01P 1.364(6) . ?
C00O C00S 1.395(4) . ?
C00O C010 1.399(4) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.388(4) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00Q C00T 1.508(4) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.387(4) . ?
C00R C015 1.405(4) . ?
C00S C013 1.396(4) . ?
C00T C00X 1.390(4) . ?
C00T C019 1.385(4) . ?
C00U H00U 0.9500 . ?
F00V C01P 1.318(6) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C01B 1.390(4) . ?
C00Y C016 1.399(4) . ?
C00Z C011 1.399(4) . ?
C00Z C012 1.507(4) . ?
C00Z C01D 1.388(4) . ?
C010 H010 0.9500 . ?
C010 C01A 1.380(5) . ?
C011 H011 0.9500 . ?
C011 C018 1.379(4) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H013 0.9500 . ?
C013 C01C 1.382(4) . ?
C015 H015 0.9500 . ?
C015 C016 1.382(4) . ?
C016 H016 0.9500 . ?
F017 C01P 1.296(5) . ?
C018 C01E 1.507(4) . ?
C018 C01I 1.387(5) . ?
C019 H019 0.9500 . ?
C019 C01H 1.383(4) . ?
C01A H01C 0.9500 . ?
C01A C01C 1.405(5) . ?
C01B C01J 1.376(5) . ?
C01B C01K 1.503(5) . ?
C01C H01D 0.9500 . ?
C01D H01E 0.9500 . ?
C01D C01G 1.388(4) . ?
C01E F1 1.313(5) . ?
C01G C01I 1.385(4) . ?
C01G C01M 1.500(5) . ?
C01H C01J 1.385(5) . ?
C01H C01P 1.501(5) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K F0AA 1.272(8) . ?
C01K F2 1.298(9) . ?
C01K F3 1.310(8) . ?
C01K F2A 1.314(8) . ?
C01K F3A 1.269(9) . ?
C01K F0AB 1.282(9) . ?
C01M F18 1.260(5) . ?
C01M F19 1.253(5) . ?
C01M F20 1.300(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
Cl05 Ga01 Cl04 113.53(4) . . ?
N009 Ga01 Cl04 98.52(7) . . ?
N009 Ga01 Cl05 96.50(6) . . ?
N009 Ga01 N00A 76.06(8) . . ?
N00A Ga01 Cl04 116.07(6) . . ?
N00A Ga01 Cl05 130.40(7) . . ?
N00D Ga01 Cl04 95.91(7) . . ?
N00D Ga01 Cl05 99.29(7) . . ?
N00D Ga01 N009 152.23(9) . . ?
N00D Ga01 N00A 76.30(9) . . ?
Cl06 Ga02 Cl03 109.38(3) . . ?
Cl06 Ga02 Cl07 111.25(3) . . ?
Cl06 Ga02 Cl08 110.44(4) . . ?
Cl07 Ga02 Cl03 108.09(3) . . ?
Cl08 Ga02 Cl03 107.27(4) . . ?
Cl08 Ga02 Cl07 110.30(4) . . ?
C00H N009 Ga01 116.53(17) . . ?
C00H N009 C00K 106.7(2) . . ?
C00K N009 Ga01 136.71(18) . . ?
C00G N00A Ga01 119.49(17) . . ?
C00G N00A C00I 121.4(2) . . ?
C00I N00A Ga01 118.74(17) . . ?
C00H N00B C00Q 129.1(2) . . ?
C00H N00B C00Y 106.5(2) . . ?
C00Y N00B C00Q 124.0(2) . . ?
C00J N00D Ga01 117.37(17) . . ?
C00J N00D C00S 107.3(2) . . ?
C00S N00D Ga01 134.80(18) . . ?
C00J N00E C00O 106.5(2) . . ?
C00J N00E C012 128.6(2) . . ?
C00O N00E C012 124.8(2) . . ?
N00A C00G C00H 110.1(2) . . ?
N00A C00G C00P 121.0(2) . . ?
C00P C00G C00H 128.8(2) . . ?
N009 C00H N00B 112.1(2) . . ?
N009 C00H C00G 117.5(2) . . ?
N00B C00H C00G 130.4(2) . . ?
N00A C00I C00J 110.4(2) . . ?
N00A C00I C00L 120.5(2) . . ?
C00L C00I C00J 129.0(2) . . ?
N00D C00J N00E 111.6(2) . . ?
N00D C00J C00I 116.9(2) . . ?
N00E C00J C00I 131.4(2) . . ?
N009 C00K C00W 130.3(2) . . ?
N009 C00K C00Y 108.1(2) . . ?
C00W C00K C00Y 121.6(2) . . ?
C00I C00L H00L 120.8 . . ?
C00U C00L C00I 118.3(2) . . ?
C00U C00L H00L 120.8 . . ?
N00E C00O C00S 106.8(2) . . ?
N00E C00O C010 131.3(3) . . ?
C00S C00O C010 121.9(3) . . ?
C00G C00P H00P 120.9 . . ?
C00G C00P C00U 118.1(3) . . ?
C00U C00P H00P 120.9 . . ?
N00B C00Q H00A 108.8 . . ?
N00B C00Q H00B 108.8 . . ?
N00B C00Q C00T 113.6(2) . . ?
H00A C00Q H00B 107.7 . . ?
C00T C00Q H00A 108.8 . . ?
C00T C00Q H00B 108.8 . . ?
C00W C00R H00R 118.8 . . ?
C00W C00R C015 122.4(3) . . ?
C015 C00R H00R 118.8 . . ?
N00D C00S C00O 107.7(2) . . ?
N00D C00S C013 130.3(3) . . ?
C00O C00S C013 122.0(3) . . ?
C00X C00T C00Q 119.0(2) . . ?
C019 C00T C00Q 121.3(2) . . ?
C019 C00T C00X 119.6(3) . . ?
C00L C00U H00U 119.7 . . ?
C00P C00U C00L 120.5(3) . . ?
C00P C00U H00U 119.7 . . ?
C00K C00W H00W 122.0 . . ?
C00R C00W C00K 115.9(3) . . ?
C00R C00W H00W 122.0 . . ?
C00T C00X H00X 120.2 . . ?
C00T C00X C01B 119.5(3) . . ?
C01B C00X H00X 120.2 . . ?
N00B C00Y C00K 106.5(2) . . ?
N00B C00Y C016 131.3(3) . . ?
C016 C00Y C00K 122.2(2) . . ?
C011 C00Z C012 118.3(2) . . ?
C01D C00Z C011 119.1(3) . . ?
C01D C00Z C012 122.6(3) . . ?
C00O C010 H010 122.1 . . ?
C01A C010 C00O 115.8(3) . . ?
C01A C010 H010 122.1 . . ?
C00Z C011 H011 119.9 . . ?
C018 C011 C00Z 120.1(3) . . ?
C018 C011 H011 119.9 . . ?
N00E C012 C00Z 114.2(2) . . ?
N00E C012 H01A 108.7 . . ?
N00E C012 H01B 108.7 . . ?
C00Z C012 H01A 108.7 . . ?
C00Z C012 H01B 108.7 . . ?
H01A C012 H01B 107.6 . . ?
C00S C013 H013 122.0 . . ?
C01C C013 C00S 116.1(3) . . ?
C01C C013 H013 122.0 . . ?
C00R C015 H015 119.0 . . ?
C016 C015 C00R 121.9(3) . . ?
C016 C015 H015 119.0 . . ?
C00Y C016 H016 122.0 . . ?
C015 C016 C00Y 116.0(3) . . ?
C015 C016 H016 122.0 . . ?
C011 C018 C01E 120.6(3) . . ?
C011 C018 C01I 121.0(3) . . ?
C01I C018 C01E 118.4(3) . . ?
C00T C019 H019 120.1 . . ?
C01H C019 C00T 119.8(3) . . ?
C01H C019 H019 120.1 . . ?
C010 C01A H01C 118.8 . . ?
C010 C01A C01C 122.4(3) . . ?
C01C C01A H01C 118.8 . . ?
C00X C01B C01K 119.0(3) . . ?
C01J C01B C00X 121.2(3) . . ?
C01J C01B C01K 119.7(3) . . ?
C013 C01C C01A 121.9(3) . . ?
C013 C01C H01D 119.1 . . ?
C01A C01C H01D 119.1 . . ?
C00Z C01D H01E 119.9 . . ?
C00Z C01D C01G 120.1(3) . . ?
C01G C01D H01E 119.9 . . ?
F00C C01E C018 112.0(3) . . ?
F00F C01E F00C 105.9(3) . . ?
F00F C01E C018 111.6(3) . . ?
F1 C01E F00C 107.7(3) . . ?
F1 C01E F00F 106.3(4) . . ?
F1 C01E C018 112.9(3) . . ?
C01D C01G C01M 119.4(3) . . ?
C01I C01G C01D 120.9(3) . . ?
C01I C01G C01M 119.8(3) . . ?
C019 C01H C01J 121.2(3) . . ?
C019 C01H C01P 120.7(3) . . ?
C01J C01H C01P 118.1(3) . . ?
C018 C01I H01I 120.6 . . ?
C01G C01I C018 118.8(3) . . ?
C01G C01I H01I 120.6 . . ?
C01B C01J C01H 118.6(3) . . ?
C01B C01J H01J 120.7 . . ?
C01H C01J H01J 120.7 . . ?
F0AA C01K C01B 114.2(5) . . ?
F0AA C01K F2 109.5(9) . . ?
F0AA C01K F3 105.2(8) . . ?
F2 C01K C01B 111.9(6) . . ?
F2 C01K F3 103.0(8) . . ?
F3 C01K C01B 112.3(4) . . ?
F2A C01K C01B 112.4(6) . . ?
F3A C01K C01B 115.6(6) . . ?
F3A C01K F2A 104.2(8) . . ?
F3A C01K F0AB 108.4(11) . . ?
F0AB C01K C01B 110.8(5) . . ?
F0AB C01K F2A 104.8(10) . . ?
F18 C01M C01G 114.8(3) . . ?
F18 C01M F20 104.1(4) . . ?
F19 C01M C01G 114.2(3) . . ?
F19 C01M F18 113.7(5) . . ?
F19 C01M F20 96.0(5) . . ?
F20 C01M C01G 112.0(4) . . ?
F00N C01P C01H 110.6(4) . . ?
F00V C01P F00N 103.2(3) . . ?
F00V C01P C01H 112.7(4) . . ?
F017 C01P F00N 104.4(5) . . ?
F017 C01P F00V 112.1(5) . . ?
F017 C01P C01H 113.0(3) . . ?

_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_as1142_p21n
_database_code_depnum_ccdc_archive 'CCDC 1857728'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 Cl2 Ga N5, Cl4 Ga'
_chemical_formula_sum            'C25 H20 Cl6 Ga2 N5'
_chemical_formula_weight         742.60
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   9.6466(7)
_cell_length_b                   18.8631(12)
_cell_length_c                   16.5594(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.788(2)
_cell_angle_gamma                90
_cell_volume                     2938.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.511
_cell_measurement_theta_min      3.058
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    2.405
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1182 before and 0.0938 after correction. The Ratio of minimum to maximum transmission is 0.7858. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            115507
_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         30.029
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      169.81
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7351
_reflns_number_total             8584
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.039
_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)+(0.0250P)²+1.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C18(H18), C9(H9), C24(H24), C4(H4), C3(H3), C10(H10),
 C5(H5), C16(H16), C17(H17), C15(H15), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_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
Ga1 Ga 0.16650(2) 0.29305(2) 0.35139(2) 0.01590(4) Uani 1 1 d . . . . .
Ga2 Ga 0.78259(2) 0.13829(2) 0.45523(2) 0.02625(5) Uani 1 1 d . . . . .
Cl2 Cl -0.01968(4) 0.35000(2) 0.28173(2) 0.02287(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36676(4) 0.32945(2) 0.32541(2) 0.02592(8) Uani 1 1 d . . . . .
Cl6 Cl 0.84162(5) 0.06620(2) 0.36454(3) 0.03458(10) Uani 1 1 d . . . . .
Cl4 Cl 0.83352(5) 0.24564(2) 0.42490(3) 0.03645(10) Uani 1 1 d . . . . .
Cl3 Cl 0.90340(7) 0.11140(3) 0.57756(3) 0.04974(14) Uani 1 1 d . . . . .
Cl5 Cl 0.56015(6) 0.12402(4) 0.45221(5) 0.0654(2) Uani 1 1 d . . . . .
N2 N 0.19031(13) 0.20949(6) 0.43379(7) 0.0169(2) Uani 1 1 d . . . . .
N3 N 0.13954(14) 0.20520(7) 0.27621(8) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.18087(13) 0.34182(7) 0.46329(8) 0.0181(2) Uani 1 1 d . . . . .
N4 N 0.22348(14) 0.33681(7) 0.60088(8) 0.0188(2) Uani 1 1 d . . . . .
N5 N 0.12887(14) 0.08803(7) 0.26027(8) 0.0199(2) Uani 1 1 d . . . . .
C12 C 0.18978(16) 0.14282(8) 0.40521(9) 0.0186(3) Uani 1 1 d . . . . .
C8 C 0.21479(15) 0.22327(8) 0.51524(9) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.15377(16) 0.14274(8) 0.31455(9) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.20671(15) 0.29971(8) 0.52944(9) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.18122(16) 0.41062(8) 0.49258(9) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.09970(16) 0.11744(8) 0.18160(9) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.16309(17) 0.47529(9) 0.45049(10) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.145285 0.477627 0.391790 0.028 Uiso 1 1 calc R . . . .
C19 C 0.10693(16) 0.19118(8) 0.19192(9) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.22177(18) 0.08590(9) 0.45950(10) 0.0247(3) Uani 1 1 d . . . . .
H11 H 0.224844 0.038834 0.439544 0.030 Uiso 1 1 calc R . . . .
C18 C 0.08365(17) 0.23642(9) 0.12349(10) 0.0225(3) Uani 1 1 d . . . . .
H18 H 0.088496 0.286496 0.129608 0.027 Uiso 1 1 calc R . . . .
C23 C 0.14162(18) 0.01197(8) 0.27700(10) 0.0243(3) Uani 1 1 d . . . . .
H23A H 0.080884 -0.013989 0.230310 0.029 Uiso 1 1 calc R . . . .
H23B H 0.106456 0.001426 0.327517 0.029 Uiso 1 1 calc R . . . .
C6 C 0.20675(16) 0.40794(8) 0.57904(9) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.24361(18) 0.16854(9) 0.57280(10) 0.0244(3) Uani 1 1 d . . . . .
H9 H 0.259142 0.177893 0.630484 0.029 Uiso 1 1 calc R . . . .
C24 C 0.2915(2) -0.01391(9) 0.28866(11) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.308432 -0.062533 0.302282 0.036 Uiso 1 1 calc R . . . .
C4 C 0.19759(19) 0.53264(9) 0.58542(12) 0.0293(4) Uani 1 1 d . . . . .
H4 H 0.202914 0.575538 0.616003 0.035 Uiso 1 1 calc R . . . .
C3 C 0.17239(18) 0.53570(9) 0.49860(11) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.161409 0.580683 0.472163 0.032 Uiso 1 1 calc R . . . .
C20 C 0.24618(17) 0.31043(9) 0.68617(9) 0.0228(3) Uani 1 1 d . . . . .
H20A H 0.289387 0.348572 0.724669 0.027 Uiso 1 1 calc R . . . .
H20B H 0.314171 0.270403 0.693171 0.027 Uiso 1 1 calc R . . . .
C10 C 0.2490(2) 0.10004(9) 0.54363(10) 0.0281(3) Uani 1 1 d . . . . .
H10 H 0.271836 0.062082 0.581971 0.034 Uiso 1 1 calc R . . . .
C5 C 0.21478(18) 0.46895(9) 0.62735(11) 0.0259(3) Uani 1 1 d . . . . .
H5 H 0.231226 0.466779 0.686022 0.031 Uiso 1 1 calc R . . . .
C16 C 0.04498(18) 0.13072(10) 0.03674(10) 0.0265(3) Uani 1 1 d . . . . .
H16 H 0.022836 0.111301 -0.017538 0.032 Uiso 1 1 calc R . . . .
C17 C 0.05319(18) 0.20459(10) 0.04639(10) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.037301 0.233676 -0.001615 0.031 Uiso 1 1 calc R . . . .
C15 C 0.06815(17) 0.08550(9) 0.10379(10) 0.0244(3) Uani 1 1 d . . . . .
H15 H 0.062906 0.035461 0.097337 0.029 Uiso 1 1 calc R . . . .
C21 C 0.1115(2) 0.28612(10) 0.70883(11) 0.0301(4) Uani 1 1 d . . . . .
H21 H 0.119485 0.268610 0.763453 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4013(2) 0.02451(12) 0.28176(13) 0.0371(4) Uani 1 1 d . . . . .
C22 C -0.0157(2) 0.28674(12) 0.66060(14) 0.0382(4) Uani 1 1 d . . . . .
H22A H -0.037(2) 0.3044(12) 0.6056(15) 0.038(6) Uiso 1 1 d . . . . .
H25A H 0.397(2) 0.0749(13) 0.2689(14) 0.038(6) Uiso 1 1 d . . . . .
H25B H 0.490(3) 0.0070(14) 0.2893(16) 0.053(7) Uiso 1 1 d . . . . .
H22B H -0.095(3) 0.2711(13) 0.6799(15) 0.047(7) Uiso 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 Cl2 2.1893(4) . ?
Ga1 Cl1 2.1809(4) . ?
Ga1 N2 2.0640(12) . ?
Ga1 N3 2.0543(13) . ?
Ga1 N1 2.0458(13) . ?
Ga2 Cl6 2.1925(5) . ?
Ga2 Cl4 2.1687(5) . ?
Ga2 Cl3 2.1619(6) . ?
Ga2 Cl5 2.1522(6) . ?
N2 C12 1.3434(19) . ?
N2 C8 1.3421(18) . ?
N3 C13 1.3312(19) . ?
N3 C19 1.3866(19) . ?
N1 C7 1.3312(19) . ?
N1 C1 1.3851(19) . ?
N4 C7 1.3531(19) . ?
N4 C6 1.390(2) . ?
N4 C20 1.4674(19) . ?
N5 C13 1.3546(19) . ?
N5 C14 1.386(2) . ?
N5 C23 1.461(2) . ?
C12 C13 1.464(2) . ?
C12 C11 1.390(2) . ?
C8 C7 1.466(2) . ?
C8 C9 1.391(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.399(2) . ?
C14 C19 1.401(2) . ?
C14 C15 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(2) . ?
C19 C18 1.397(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.498(2) . ?
C6 C5 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.309(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.405(3) . ?
C4 C5 1.379(3) . ?
C3 H3 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.502(2) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.403(3) . ?
C16 C15 1.379(2) . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.308(3) . ?
C25 H25A 0.97(2) . ?
C25 H25B 0.90(3) . ?
C22 H22A 0.95(2) . ?
C22 H22B 0.94(3) . ?

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
Cl1 Ga1 Cl2 113.627(17) . . ?
N2 Ga1 Cl2 132.94(4) . . ?
N2 Ga1 Cl1 113.39(4) . . ?
N3 Ga1 Cl2 95.59(4) . . ?
N3 Ga1 Cl1 97.66(4) . . ?
N3 Ga1 N2 76.43(5) . . ?
N1 Ga1 Cl2 98.04(4) . . ?
N1 Ga1 Cl1 98.73(4) . . ?
N1 Ga1 N2 76.66(5) . . ?
N1 Ga1 N3 152.35(5) . . ?
Cl4 Ga2 Cl6 108.30(2) . . ?
Cl3 Ga2 Cl6 109.17(2) . . ?
Cl3 Ga2 Cl4 109.47(2) . . ?
Cl5 Ga2 Cl6 108.38(2) . . ?
Cl5 Ga2 Cl4 112.78(3) . . ?
Cl5 Ga2 Cl3 108.68(3) . . ?
C12 N2 Ga1 119.40(10) . . ?
C8 N2 Ga1 119.05(10) . . ?
C8 N2 C12 121.42(13) . . ?
C13 N3 Ga1 116.04(10) . . ?
C13 N3 C19 106.72(12) . . ?
C19 N3 Ga1 137.23(10) . . ?
C7 N1 Ga1 116.09(10) . . ?
C7 N1 C1 106.58(12) . . ?
C1 N1 Ga1 137.13(10) . . ?
C7 N4 C6 106.70(12) . . ?
C7 N4 C20 129.02(13) . . ?
C6 N4 C20 124.18(13) . . ?
C13 N5 C14 106.74(12) . . ?
C13 N5 C23 128.83(13) . . ?
C14 N5 C23 124.20(13) . . ?
N2 C12 C13 110.11(12) . . ?
N2 C12 C11 120.81(14) . . ?
C11 C12 C13 129.08(14) . . ?
N2 C8 C7 110.36(13) . . ?
N2 C8 C9 120.60(14) . . ?
C9 C8 C7 129.04(14) . . ?
N3 C13 N5 111.92(13) . . ?
N3 C13 C12 117.66(13) . . ?
N5 C13 C12 130.41(13) . . ?
N1 C7 N4 112.04(13) . . ?
N1 C7 C8 117.51(13) . . ?
N4 C7 C8 130.45(14) . . ?
N1 C1 C2 130.79(14) . . ?
N1 C1 C6 108.11(13) . . ?
C2 C1 C6 121.09(14) . . ?
N5 C14 C19 106.75(13) . . ?
N5 C14 C15 130.78(15) . . ?
C15 C14 C19 122.47(15) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.59(15) . . ?
C3 C2 H2 121.7 . . ?
N3 C19 C14 107.84(13) . . ?
N3 C19 C18 131.31(14) . . ?
C18 C19 C14 120.85(14) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 C12 117.84(15) . . ?
C10 C11 H11 121.1 . . ?
C19 C18 H18 121.7 . . ?
C17 C18 C19 116.56(15) . . ?
C17 C18 H18 121.7 . . ?
N5 C23 H23A 109.1 . . ?
N5 C23 H23B 109.1 . . ?
N5 C23 C24 112.51(14) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N4 C6 C1 106.57(13) . . ?
N4 C6 C5 131.25(15) . . ?
C5 C6 C1 122.17(15) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.08(15) . . ?
C10 C9 H9 121.0 . . ?
C23 C24 H24 117.1 . . ?
C25 C24 C23 125.81(17) . . ?
C25 C24 H24 117.1 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.68(16) . . ?
C2 C3 C4 122.04(16) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N4 C20 H20A 109.0 . . ?
N4 C20 H20B 109.0 . . ?
N4 C20 C21 113.02(13) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.15(15) . . ?
C9 C10 H10 119.4 . . ?
C6 C5 H5 121.8 . . ?
C4 C5 C6 116.42(15) . . ?
C4 C5 H5 121.8 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.86(15) . . ?
C18 C17 C16 122.13(15) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.13(15) . . ?
C16 C15 H15 121.9 . . ?
C20 C21 H21 116.9 . . ?
C22 C21 C20 126.27(16) . . ?
C22 C21 H21 116.9 . . ?
C24 C25 H25A 124.6(13) . . ?
C24 C25 H25B 123.3(17) . . ?
H25A C25 H25B 112(2) . . ?
C21 C22 H22A 124.4(14) . . ?
C21 C22 H22B 121.0(15) . . ?
H22A C22 H22B 115(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_as1050_p21c
_database_code_depnum_ccdc_archive 'CCDC 1857724'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C19 H11 Cl2 Ga N3 O2), 4(Cl4 Ga)'
_chemical_formula_sum            'C76 H44 Cl24 Ga8 N12 O8'
_chemical_formula_weight         2661.79
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.692
_cell_length_b                   9.329
_cell_length_c                   26.919
_cell_angle_alpha                90
_cell_angle_beta                 99.92
_cell_angle_gamma                90
_cell_volume                     2397.6
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    170
_cell_measurement_theta_max      74.892
_cell_measurement_theta_min      5.801
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    9.119
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1890 before and 0.1309 after correction. The Ratio of minimum to maximum transmission is 0.4030. 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    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.614
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_temperature      170.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4804
_reflns_number_total             4898
_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 V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.193
_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)+(0.1178P)²+3.8180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(Ga1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C2(H2), C5(H5), C18(H18), C10(H10), C4(H4), C17(H17),
 C15(H15), C3(H3), C16(H16)
;
_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
Ga1 Ga 0.68952(4) 0.73882(4) 0.34945(2) 0.01171(17) Uani 1 1 d . U . . .
Ga2 Ga 0.21830(4) 0.73494(5) 0.41376(2) 0.01627(18) Uani 1 1 d . . . . .
Cl1 Cl 0.47995(8) 0.78725(10) 0.31229(3) 0.0193(2) Uani 1 1 d . U . . .
Cl6 Cl 0.41542(8) 0.82414(12) 0.45312(3) 0.0252(2) Uani 1 1 d . . . . .
Cl5 Cl 0.12225(9) 0.90526(10) 0.36503(4) 0.0249(2) Uani 1 1 d . . . . .
Cl3 Cl 0.25254(10) 0.53772(10) 0.37508(4) 0.0261(2) Uani 1 1 d . . . . .
Cl4 Cl 0.08598(9) 0.68240(12) 0.46933(4) 0.0289(3) Uani 1 1 d . . . . .
Cl2 Cl 0.83257(10) 0.65642(11) 0.30398(4) 0.0291(3) Uani 1 1 d . U . . .
O1 O 0.6159(3) 0.4253(3) 0.45174(9) 0.0154(5) Uani 1 1 d . U . . .
O2 O 0.8708(3) 1.1213(3) 0.40701(9) 0.0171(5) Uani 1 1 d . U . . .
N2 N 0.7391(3) 0.7727(3) 0.42602(11) 0.0120(5) Uani 1 1 d . U . . .
N3 N 0.7704(3) 0.9481(3) 0.35536(11) 0.0129(5) Uani 1 1 d . U . . .
N1 N 0.6409(3) 0.5416(3) 0.38135(10) 0.0137(6) Uani 1 1 d . U . . .
C8 C 0.7162(3) 0.6694(4) 0.45805(12) 0.0126(6) Uani 1 1 d . U . . .
C19 C 0.8099(3) 1.0580(4) 0.32490(13) 0.0151(7) Uani 1 1 d . U . . .
C11 C 0.8185(4) 0.9299(4) 0.49477(13) 0.0176(7) Uani 1 1 d . U . . .
H11 H 0.852292 1.021386 0.506722 0.021 Uiso 1 1 calc R . . . .
C7 C 0.6581(3) 0.5440(4) 0.43038(12) 0.0133(6) Uani 1 1 d . U . . .
C1 C 0.5799(3) 0.4087(4) 0.36690(12) 0.0133(6) Uani 1 1 d . U . . .
C9 C 0.7449(4) 0.6895(4) 0.51004(13) 0.0167(7) Uani 1 1 d . U . . .
H9 H 0.730231 0.614764 0.532543 0.020 Uiso 1 1 calc R . . . .
C13 C 0.8089(3) 0.9924(4) 0.40156(12) 0.0134(6) Uani 1 1 d . U . . .
C12 C 0.7904(3) 0.9004(4) 0.44353(13) 0.0135(6) Uani 1 1 d . U . . .
C6 C 0.5656(4) 0.3369(4) 0.41084(13) 0.0144(7) Uani 1 1 d . U . . .
C14 C 0.8733(4) 1.1643(4) 0.35760(14) 0.0172(7) Uani 1 1 d . U . . .
C2 C 0.5347(4) 0.3479(4) 0.31965(14) 0.0201(7) Uani 1 1 d . U . . .
H2 H 0.544885 0.395524 0.289302 0.024 Uiso 1 1 calc R . . . .
C5 C 0.5069(4) 0.2014(4) 0.41169(14) 0.0188(7) Uani 1 1 d . U . . .
H5 H 0.499165 0.153284 0.442186 0.023 Uiso 1 1 calc R . . . .
C18 C 0.8016(4) 1.0707(4) 0.27325(14) 0.0207(7) Uani 1 1 d . U . . .
H18 H 0.758271 0.999347 0.250594 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7961(4) 0.8230(4) 0.52803(14) 0.0187(7) Uani 1 1 d . U . . .
H10 H 0.815671 0.840443 0.563317 0.022 Uiso 1 1 calc R . . . .
C4 C 0.4603(4) 0.1417(4) 0.36457(15) 0.0220(8) Uani 1 1 d . U . . .
H4 H 0.417787 0.049629 0.362601 0.026 Uiso 1 1 calc R . . . .
C17 C 0.8599(4) 1.1931(5) 0.25643(16) 0.0265(8) Uani 1 1 d . U . . .
H17 H 0.856804 1.205668 0.221229 0.032 Uiso 1 1 calc R . . . .
C15 C 0.9321(4) 1.2876(4) 0.34152(17) 0.0251(8) Uani 1 1 d . U . . .
H15 H 0.975134 1.358839 0.364274 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4738(4) 0.2128(4) 0.31974(15) 0.0227(8) Uani 1 1 d . U . . .
H3 H 0.440228 0.167327 0.288418 0.027 Uiso 1 1 calc R . . . .
C16 C 0.9234(5) 1.2992(5) 0.28960(17) 0.0281(9) Uani 1 1 d . U . . .
H16 H 0.961608 1.381433 0.276186 0.034 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
Ga1 Cl1 2.1519(9) . ?
Ga1 Cl2 2.1439(9) . ?
Ga1 N2 2.059(3) . ?
Ga1 N3 2.100(3) . ?
Ga1 N1 2.117(3) . ?
Ga2 Cl6 2.1835(9) . ?
Ga2 Cl5 2.1659(10) . ?
Ga2 Cl3 2.1675(10) . ?
Ga2 Cl4 2.1872(10) . ?
O1 C7 1.344(4) . ?
O1 C6 1.394(4) . ?
O2 C13 1.341(4) . ?
O2 C14 1.394(4) . ?
N2 C8 1.337(4) . ?
N2 C12 1.345(4) . ?
N3 C19 1.406(4) . ?
N3 C13 1.303(4) . ?
N1 C7 1.302(4) . ?
N1 C1 1.400(4) . ?
C8 C7 1.448(5) . ?
C8 C9 1.392(5) . ?
C19 C14 1.396(5) . ?
C19 C18 1.384(5) . ?
C11 C12 1.387(5) . ?
C11 C10 1.382(5) . ?
C1 C6 1.387(5) . ?
C1 C2 1.393(5) . ?
C9 C10 1.396(5) . ?
C13 C12 1.454(5) . ?
C6 C5 1.387(5) . ?
C14 C15 1.386(5) . ?
C2 C3 1.391(6) . ?
C5 C4 1.388(5) . ?
C18 C17 1.385(6) . ?
C4 C3 1.403(6) . ?
C17 C16 1.402(6) . ?
C15 C16 1.390(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
Cl2 Ga1 Cl1 117.48(4) . . ?
N2 Ga1 Cl1 118.18(8) . . ?
N2 Ga1 Cl2 124.34(9) . . ?
N2 Ga1 N3 76.22(11) . . ?
N2 Ga1 N1 75.95(11) . . ?
N3 Ga1 Cl1 98.63(8) . . ?
N3 Ga1 Cl2 96.14(8) . . ?
N3 Ga1 N1 152.06(11) . . ?
N1 Ga1 Cl1 96.47(8) . . ?
N1 Ga1 Cl2 97.53(8) . . ?
Cl6 Ga2 Cl4 108.70(4) . . ?
Cl5 Ga2 Cl6 105.26(4) . . ?
Cl5 Ga2 Cl3 114.66(4) . . ?
Cl5 Ga2 Cl4 109.71(4) . . ?
Cl3 Ga2 Cl6 111.28(4) . . ?
Cl3 Ga2 Cl4 107.14(4) . . ?
C7 O1 C6 103.9(3) . . ?
C13 O2 C14 103.6(3) . . ?
C8 N2 Ga1 119.9(2) . . ?
C8 N2 C12 120.3(3) . . ?
C12 N2 Ga1 119.7(2) . . ?
C19 N3 Ga1 140.3(2) . . ?
C13 N3 Ga1 114.1(2) . . ?
C13 N3 C19 105.3(3) . . ?
C7 N1 Ga1 113.5(2) . . ?
C7 N1 C1 105.7(3) . . ?
C1 N1 Ga1 140.4(2) . . ?
N2 C8 C7 110.1(3) . . ?
N2 C8 C9 121.6(3) . . ?
C9 C8 C7 128.2(3) . . ?
C14 C19 N3 106.5(3) . . ?
C18 C19 N3 132.3(3) . . ?
C18 C19 C14 121.1(3) . . ?
C10 C11 C12 118.4(3) . . ?
O1 C7 C8 124.5(3) . . ?
N1 C7 O1 115.1(3) . . ?
N1 C7 C8 120.4(3) . . ?
C6 C1 N1 106.9(3) . . ?
C6 C1 C2 121.4(3) . . ?
C2 C1 N1 131.7(3) . . ?
C8 C9 C10 117.8(3) . . ?
O2 C13 C12 123.8(3) . . ?
N3 C13 O2 116.0(3) . . ?
N3 C13 C12 120.1(3) . . ?
N2 C12 C11 121.5(3) . . ?
N2 C12 C13 109.8(3) . . ?
C11 C12 C13 128.8(3) . . ?
C1 C6 O1 108.4(3) . . ?
C1 C6 C5 123.7(3) . . ?
C5 C6 O1 127.9(3) . . ?
O2 C14 C19 108.6(3) . . ?
C15 C14 O2 127.8(3) . . ?
C15 C14 C19 123.6(4) . . ?
C3 C2 C1 115.7(3) . . ?
C4 C5 C6 114.9(3) . . ?
C19 C18 C17 116.3(4) . . ?
C11 C10 C9 120.3(3) . . ?
C5 C4 C3 122.2(4) . . ?
C18 C17 C16 122.2(4) . . ?
C14 C15 C16 114.9(4) . . ?
C2 C3 C4 122.2(4) . . ?
C15 C16 C17 122.0(4) . . ?

_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_as1052_p21c
_database_code_depnum_ccdc_archive 'CCDC 1857727'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H43 Al Cl2 N3, Al Cl4, C H2 Cl2'
_chemical_formula_sum            'C34 H45 Al2 Cl8 N3'
_chemical_formula_weight         833.29
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   10.3391(10)
_cell_length_b                   31.617(3)
_cell_length_c                   13.0556(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.521(2)
_cell_angle_gamma                90
_cell_volume                     4091.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      29.168
_cell_measurement_theta_min      2.950
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0562 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.9307. 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    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            80246
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_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                9626
_reflns_number_total             11071
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         11071
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.041
_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)+(0.0502P)²+5.9013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 Al2, Cl6, Cl4, Cl3', Cl3, Cl5, Cl4', Cl5'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Cl3)=Sof(Cl4')=1-FVAR(1)
 Sof(Cl4)=Sof(Cl3')=FVAR(1)
 Sof(Cl5')=1-FVAR(2)
 Sof(Cl5)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C29(H29), C26(H26), C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C4(H4), C6(H6), C20(H20), C14(H14), C5(H5), C19(H19), C12(H12),
 C13(H13)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C28(H28A,H28B,H28C),
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C)
;
_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
Cl1 Cl 0.60590(5) 0.31871(2) 0.10457(4) 0.02589(11) Uani 1 1 d . . . . .
Cl2 Cl 0.92442(5) 0.33402(2) 0.29653(4) 0.02854(11) Uani 1 1 d . . . . .
Al1 Al 0.71405(5) 0.34557(2) 0.25221(4) 0.01643(11) Uani 1 1 d . . . . .
Cl6 Cl 0.09844(6) 0.45039(2) 0.44134(5) 0.04373(15) Uani 1 1 d . U . . .
Al2 Al 0.29604(7) 0.42556(2) 0.46322(6) 0.03560(16) Uani 1 1 d . U . . .
Cl7 Cl 1.01202(13) 0.33013(4) 0.61832(11) 0.0958(4) Uani 1 1 d . . . . .
Cl4 Cl 0.38521(13) 0.46711(7) 0.36750(13) 0.0532(5) Uani 0.610(5) 1 d . U P A 1
Cl8 Cl 1.00976(13) 0.40415(6) 0.74894(11) 0.1217(6) Uani 1 1 d . . . . .
Cl3' Cl 0.29835(16) 0.36415(5) 0.4123(2) 0.0681(8) Uani 0.610(5) 1 d . U P A 1
N3 N 0.71873(15) 0.40729(5) 0.19428(11) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.64781(15) 0.30173(5) 0.34675(12) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.69044(15) 0.38049(5) 0.36852(12) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.72069(18) 0.42163(6) 0.36939(14) 0.0190(3) Uani 1 1 d . . . . .
C16 C 0.71664(18) 0.41801(5) 0.08569(13) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.73232(18) 0.43665(6) 0.26480(14) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.63762(18) 0.31589(6) 0.43653(14) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.66919(18) 0.36170(6) 0.45423(14) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.61774(19) 0.25734(6) 0.32069(14) 0.0196(3) Uani 1 1 d . . . . .
C17 C 0.83685(19) 0.42528(6) 0.05959(15) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.7218(2) 0.22767(6) 0.35457(16) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.97574(19) 0.42523(7) 0.14031(16) 0.0254(4) Uani 1 1 d . . . . .
H32 H 0.964424 0.419465 0.212580 0.030 Uiso 1 1 calc R . . . .
C21 C 0.58949(19) 0.42006(6) 0.00983(14) 0.0200(3) Uani 1 1 d . . . . .
C18 C 0.8269(2) 0.43417(7) -0.04739(16) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.906820 0.438513 -0.068144 0.032 Uiso 1 1 calc R . . . .
C4 C 0.6772(2) 0.38442(7) 0.54658(15) 0.0259(4) Uani 1 1 d . . . . .
H4 H 0.660117 0.371240 0.606810 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4858(2) 0.24588(6) 0.26416(16) 0.0236(4) Uani 1 1 d . . . . .
C9 C 0.7540(2) 0.48250(6) 0.25022(17) 0.0277(4) Uani 1 1 d . . . . .
H9A H 0.843183 0.490798 0.295808 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.684357 0.498914 0.269945 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.748926 0.487996 0.175293 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.45892(19) 0.41432(7) 0.03970(16) 0.0246(4) Uani 1 1 d . . . . .
H29 H 0.480139 0.397414 0.107176 0.029 Uiso 1 1 calc R . . . .
C6 C 0.7332(2) 0.44610(6) 0.45974(16) 0.0252(4) Uani 1 1 d . . . . .
H6 H 0.756421 0.475206 0.460686 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5861(2) 0.42992(7) -0.09465(15) 0.0256(4) Uani 1 1 d . . . . .
H20 H 0.501471 0.432018 -0.147502 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6895(3) 0.18525(7) 0.33079(18) 0.0318(5) Uani 1 1 d . . . . .
H14 H 0.757697 0.164348 0.353300 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8643(2) 0.23965(7) 0.41881(18) 0.0288(4) Uani 1 1 d . . . . .
H26 H 0.869750 0.271223 0.422099 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7110(2) 0.42693(7) 0.54871(16) 0.0289(4) Uani 1 1 d . . . . .
H5 H 0.718928 0.443029 0.611637 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7033(2) 0.43674(7) -0.12324(16) 0.0293(4) Uani 1 1 d . . . . .
H19 H 0.698629 0.443202 -0.195264 0.035 Uiso 1 1 calc R . . . .
C1 C 0.5978(2) 0.29167(7) 0.52004(17) 0.0290(4) Uani 1 1 d . . . . .
H1A H 0.514803 0.303712 0.529967 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.669969 0.293267 0.587429 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.582152 0.262048 0.497908 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.4602(2) 0.20295(7) 0.24191(18) 0.0301(4) Uani 1 1 d . . . . .
H12 H 0.372079 0.194155 0.203050 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5609(3) 0.17310(7) 0.27546(18) 0.0336(5) Uani 1 1 d . . . . .
H13 H 0.541237 0.144028 0.260232 0.040 Uiso 1 1 calc R . . . .
C23 C 0.3695(2) 0.27695(7) 0.23115(19) 0.0309(4) Uani 1 1 d . . . . .
H23 H 0.406179 0.306190 0.248164 0.037 Uiso 1 1 calc R . . . .
C33 C 1.0665(2) 0.39088(8) 0.1156(2) 0.0369(5) Uani 1 1 d . . . . .
H33A H 1.025593 0.363083 0.118018 0.055 Uiso 1 1 calc GR . . . .
H33B H 1.155191 0.391938 0.168665 0.055 Uiso 1 1 calc GR . . . .
H33C H 1.077028 0.395604 0.044175 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.4034(3) 0.45707(8) 0.0624(2) 0.0380(5) Uani 1 1 d . . . . .
H28A H 0.469298 0.470887 0.122084 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.318939 0.452693 0.081017 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.386268 0.474992 -0.001269 0.057 Uiso 1 1 calc GR . . . .
C31 C 1.0432(2) 0.46869(8) 0.14329(19) 0.0345(5) Uani 1 1 d . . . . .
H31A H 1.064390 0.473534 0.075694 0.052 Uiso 1 1 calc GR . . . .
H31B H 1.126517 0.469457 0.202393 0.052 Uiso 1 1 calc GR . . . .
H31C H 0.981645 0.490786 0.153669 0.052 Uiso 1 1 calc GR . . . .
C30 C 0.3528(2) 0.38982(9) -0.0455(2) 0.0410(6) Uani 1 1 d . . . . .
H30A H 0.318844 0.407623 -0.108902 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.277933 0.381974 -0.017109 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.393639 0.364191 -0.064900 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.2972(2) 0.27461(10) 0.1111(2) 0.0435(6) Uani 1 1 d . . . . .
H24A H 0.362947 0.278447 0.070620 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.228789 0.296940 0.091836 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.253595 0.246944 0.094078 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.8961(2) 0.22310(9) 0.5333(2) 0.0415(6) Uani 1 1 d . . . . .
H25A H 0.830932 0.234731 0.567561 0.062 Uiso 1 1 calc GR . . . .
H25B H 0.987414 0.231809 0.573467 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.890321 0.192160 0.532317 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.9692(3) 0.22392(10) 0.3653(2) 0.0470(6) Uani 1 1 d . . . . .
H27A H 0.973540 0.192972 0.368716 0.071 Uiso 1 1 calc GR . . . .
H27B H 1.057763 0.235714 0.402584 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.943515 0.233004 0.290493 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.2680(3) 0.26848(10) 0.2949(2) 0.0464(6) Uani 1 1 d . . . . .
H22A H 0.229138 0.240193 0.277620 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.195903 0.289665 0.276073 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.314210 0.270176 0.371489 0.070 Uiso 1 1 calc GR . . . .
C34 C 1.0823(6) 0.37814(19) 0.6656(6) 0.122(2) Uani 1 1 d . . . . .
H34A H 1.178715 0.373561 0.703759 0.147 Uiso 1 1 calc R . . . .
H34B H 1.078367 0.396664 0.603681 0.147 Uiso 1 1 calc R . . . .
Cl3 Cl 0.2835(3) 0.35545(8) 0.4855(5) 0.0867(14) Uani 0.390(5) 1 d . U P A 2
Cl5 Cl 0.4019(6) 0.43331(16) 0.6248(2) 0.0434(8) Uani 0.69(4) 1 d . U P A 2
Cl4' Cl 0.3855(2) 0.4362(2) 0.34530(18) 0.0823(18) Uani 0.390(5) 1 d . U P A 2
Cl5' Cl 0.4267(18) 0.4468(13) 0.6160(13) 0.068(5) Uani 0.31(4) 1 d . U P A 3


_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
Cl1 Al1 2.1121(7) . ?
Cl2 Al1 2.1174(7) . ?
Al1 N3 2.0985(16) . ?
Al1 N1 2.0961(16) . ?
Al1 N2 1.9481(15) . ?
Cl6 Al2 2.1307(9) . ?
Al2 Cl4 2.1892(16) . ?
Al2 Cl3' 2.0544(14) . ?
Al2 Cl3 2.244(3) . ?
Al2 Cl5 2.097(4) . ?
Al2 Cl4' 2.036(2) . ?
Al2 Cl5' 2.173(9) . ?
Cl7 C34 1.720(5) . ?
Cl8 C34 1.699(5) . ?
N3 C16 1.452(2) . ?
N3 C8 1.287(2) . ?
N1 C2 1.287(2) . ?
N1 C10 1.457(2) . ?
N2 C7 1.337(2) . ?
N2 C3 1.339(2) . ?
C7 C8 1.483(2) . ?
C7 C6 1.386(2) . ?
C16 C17 1.398(2) . ?
C16 C21 1.405(2) . ?
C8 C9 1.487(3) . ?
C2 C3 1.488(3) . ?
C2 C1 1.483(3) . ?
C3 C4 1.386(3) . ?
C10 C15 1.401(3) . ?
C10 C11 1.401(3) . ?
C17 C32 1.520(3) . ?
C17 C18 1.400(3) . ?
C15 C14 1.396(3) . ?
C15 C26 1.521(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.529(3) . ?
C32 C31 1.536(3) . ?
C21 C29 1.519(3) . ?
C21 C20 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C11 C12 1.397(3) . ?
C11 C23 1.518(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C28 1.530(3) . ?
C29 C30 1.532(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(4) . ?
C26 H26 1.0000 . ?
C26 C25 1.529(3) . ?
C26 C27 1.530(3) . ?
C5 H5 0.9500 . ?
C19 H19 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.535(3) . ?
C23 C22 1.536(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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
Cl1 Al1 Cl2 114.59(3) . . ?
N3 Al1 Cl1 96.05(5) . . ?
N3 Al1 Cl2 97.56(5) . . ?
N1 Al1 Cl1 95.44(5) . . ?
N1 Al1 Cl2 101.97(5) . . ?
N1 Al1 N3 150.69(6) . . ?
N2 Al1 Cl1 142.00(5) . . ?
N2 Al1 Cl2 103.38(5) . . ?
N2 Al1 N3 76.98(6) . . ?
N2 Al1 N1 77.37(6) . . ?
Cl6 Al2 Cl4 104.23(6) . . ?
Cl6 Al2 Cl3 107.02(9) . . ?
Cl6 Al2 Cl5' 109.37(18) . . ?
Cl3' Al2 Cl6 113.81(6) . . ?
Cl3' Al2 Cl4 109.69(9) . . ?
Cl5 Al2 Cl6 107.35(11) . . ?
Cl5 Al2 Cl3 91.0(2) . . ?
Cl4' Al2 Cl6 117.53(10) . . ?
Cl4' Al2 Cl3 108.40(17) . . ?
Cl4' Al2 Cl5 121.48(19) . . ?
C16 N3 Al1 125.00(11) . . ?
C8 N3 Al1 114.96(12) . . ?
C8 N3 C16 119.91(15) . . ?
C2 N1 Al1 115.57(12) . . ?
C2 N1 C10 118.72(15) . . ?
C10 N1 Al1 125.68(11) . . ?
C7 N2 Al1 118.49(12) . . ?
C7 N2 C3 121.20(16) . . ?
C3 N2 Al1 119.12(12) . . ?
N2 C7 C8 112.58(15) . . ?
N2 C7 C6 121.03(17) . . ?
C6 C7 C8 126.34(17) . . ?
C17 C16 N3 120.60(16) . . ?
C17 C16 C21 122.63(16) . . ?
C21 C16 N3 116.77(15) . . ?
N3 C8 C7 114.01(16) . . ?
N3 C8 C9 126.96(17) . . ?
C7 C8 C9 119.01(16) . . ?
N1 C2 C3 114.13(16) . . ?
N1 C2 C1 127.01(18) . . ?
C1 C2 C3 118.86(16) . . ?
N2 C3 C2 112.51(15) . . ?
N2 C3 C4 120.90(17) . . ?
C4 C3 C2 126.59(17) . . ?
C15 C10 N1 118.52(17) . . ?
C15 C10 C11 122.56(18) . . ?
C11 C10 N1 118.91(16) . . ?
C16 C17 C32 124.11(16) . . ?
C16 C17 C18 117.26(17) . . ?
C18 C17 C32 118.61(17) . . ?
C10 C15 C26 122.94(18) . . ?
C14 C15 C10 117.3(2) . . ?
C14 C15 C26 119.67(19) . . ?
C17 C32 H32 108.3 . . ?
C17 C32 C33 111.71(18) . . ?
C17 C32 C31 110.44(17) . . ?
C33 C32 H32 108.3 . . ?
C33 C32 C31 109.82(18) . . ?
C31 C32 H32 108.3 . . ?
C16 C21 C29 122.38(16) . . ?
C20 C21 C16 117.38(17) . . ?
C20 C21 C29 120.16(17) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.25(18) . . ?
C19 C18 H18 119.4 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.20(18) . . ?
C5 C4 H4 120.9 . . ?
C10 C11 C23 123.80(18) . . ?
C12 C11 C10 117.33(19) . . ?
C12 C11 C23 118.80(19) . . ?
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 . . ?
C21 C29 H29 107.6 . . ?
C21 C29 C28 110.75(17) . . ?
C21 C29 C30 112.31(17) . . ?
C28 C29 H29 107.6 . . ?
C28 C29 C30 110.88(19) . . ?
C30 C29 H29 107.6 . . ?
C7 C6 H6 120.9 . . ?
C7 C6 C5 118.12(18) . . ?
C5 C6 H6 120.9 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.36(18) . . ?
C19 C20 H20 119.3 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C26 H26 107.8 . . ?
C15 C26 C25 111.03(18) . . ?
C15 C26 C27 111.6(2) . . ?
C25 C26 H26 107.8 . . ?
C25 C26 C27 110.60(19) . . ?
C27 C26 H26 107.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.52(18) . . ?
C6 C5 H5 119.7 . . ?
C18 C19 C20 120.10(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C11 C23 H23 108.4 . . ?
C11 C23 C24 112.05(19) . . ?
C11 C23 C22 110.0(2) . . ?
C24 C23 H23 108.4 . . ?
C24 C23 C22 109.6(2) . . ?
C22 C23 H23 108.4 . . ?
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 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl7 C34 H34A 108.3 . . ?
Cl7 C34 H34B 108.3 . . ?
Cl8 C34 Cl7 116.0(3) . . ?
Cl8 C34 H34A 108.3 . . ?
Cl8 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?

_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_as1051_p21n
_database_code_depnum_ccdc_archive 'CCDC 1857725'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H43 Cl2 Ga N3, Cl4 Ga, C4 H8 O'
_chemical_formula_sum            'C37 H51 Cl6 Ga2 N3 O'
_chemical_formula_weight         905.94
_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'
Cl Cl 0.1484 0.1585 '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      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                   9.7574(9)
_cell_length_b                   10.4579(9)
_cell_length_c                   41.051(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.473(2)
_cell_angle_gamma                90
_cell_volume                     4169.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0706 before and 0.0466 after correction. The Ratio of minimum to maximum transmission is 0.8866. 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    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.176
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            111488
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.201
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_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                9933
_reflns_number_total             11291
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+6.2287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C32(H32), C26(H26), C29(H29), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C37(H37A,H37B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C12(H12), C6(H6), C20(H20), C19(H19), C13(H13), C14(H14),
 C5(H5)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C25(H25A,H25B,
 H25C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C)
;
_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
Ga1 Ga 0.83876(2) 0.31667(2) 0.61745(2) 0.01880(5) Uani 1 1 d . . . . .
Ga2 Ga 0.53720(3) 0.73469(3) 0.66733(2) 0.03252(7) Uani 1 1 d . . . . .
Cl2 Cl 0.83760(6) 0.12092(5) 0.60084(2) 0.03284(12) Uani 1 1 d . . . . .
Cl1 Cl 1.02918(5) 0.41668(6) 0.61273(2) 0.03232(12) Uani 1 1 d . . . . .
Cl6 Cl 0.37834(8) 0.69622(7) 0.62772(2) 0.04606(16) Uani 1 1 d . . . . .
Cl5 Cl 0.73225(8) 0.66817(8) 0.65252(2) 0.05369(19) Uani 1 1 d . . . . .
Cl4 Cl 0.50037(10) 0.62492(13) 0.71052(2) 0.0802(3) Uani 1 1 d . . . . .
Cl3 Cl 0.54612(11) 0.93680(9) 0.67798(3) 0.0803(3) Uani 1 1 d . . . . .
N3 N 0.87083(16) 0.27722(15) 0.66954(4) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.65301(16) 0.34247(15) 0.63285(4) 0.0182(3) Uani 1 1 d . . . . .
N1 N 0.72212(17) 0.40853(16) 0.57610(4) 0.0204(3) Uani 1 1 d . . . . .
C7 C 0.63156(19) 0.30142(19) 0.66276(5) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.54989(19) 0.38063(19) 0.61156(5) 0.0212(4) Uani 1 1 d . . . . .
C16 C 1.00284(19) 0.25697(18) 0.68825(4) 0.0173(3) Uani 1 1 d . . . . .
C17 C 1.0731(2) 0.36597(19) 0.70061(4) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.7711(2) 0.4495(2) 0.54534(5) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.75911(19) 0.26809(19) 0.68362(5) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.5941(2) 0.42342(19) 0.57965(5) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.7629(2) 0.3638(2) 0.51900(5) 0.0250(4) Uani 1 1 d . . . . .
C9 C 0.7475(2) 0.2293(2) 0.71821(5) 0.0274(4) Uani 1 1 d . . . . .
H9A H 0.701556 0.146050 0.718592 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.693648 0.293249 0.728903 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.839719 0.223058 0.729863 0.041 Uiso 1 1 calc GR . . . .
C21 C 1.0544(2) 0.13296(19) 0.69341(5) 0.0218(4) Uani 1 1 d . . . . .
C32 C 1.0115(2) 0.49849(19) 0.69626(5) 0.0227(4) Uani 1 1 d . . . . .
H32 H 0.939433 0.495243 0.677254 0.027 Uiso 1 1 calc R . . . .
C15 C 0.8178(2) 0.5759(2) 0.54268(5) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.4150(2) 0.3786(2) 0.61979(6) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.341392 0.406751 0.604694 0.034 Uiso 1 1 calc R . . . .
C26 C 0.7150(3) 0.2266(2) 0.52139(6) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.688991 0.212237 0.544081 0.039 Uiso 1 1 calc R . . . .
C18 C 1.1993(2) 0.3481(2) 0.71890(5) 0.0251(4) Uani 1 1 d . . . . .
H18 H 1.248868 0.420259 0.727802 0.030 Uiso 1 1 calc R . . . .
C12 C 0.8017(2) 0.4088(2) 0.48925(5) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.798625 0.352387 0.471056 0.035 Uiso 1 1 calc R . . . .
C29 C 0.9766(2) 0.0139(2) 0.68165(5) 0.0279(4) Uani 1 1 d . . . . .
H29 H 0.886969 0.040986 0.669843 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4995(2) 0.2956(2) 0.67238(6) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.483680 0.265668 0.693545 0.036 Uiso 1 1 calc R . . . .
C23 C 0.8288(2) 0.6696(2) 0.57100(5) 0.0297(5) Uani 1 1 d . . . . .
H23 H 0.817371 0.620291 0.591436 0.036 Uiso 1 1 calc R . . . .
C20 C 1.1831(2) 0.1214(2) 0.71139(5) 0.0273(4) Uani 1 1 d . . . . .
H20 H 1.222847 0.038963 0.714769 0.033 Uiso 1 1 calc R . . . .
C19 C 1.2536(2) 0.2271(2) 0.72432(5) 0.0281(4) Uani 1 1 d . . . . .
H19 H 1.339621 0.216568 0.736965 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8444(2) 0.5330(2) 0.48559(5) 0.0305(5) Uani 1 1 d . . . . .
H13 H 0.868423 0.562016 0.464952 0.037 Uiso 1 1 calc R . . . .
C1 C 0.4873(2) 0.4779(2) 0.55519(6) 0.0311(5) Uani 1 1 d . . . . .
H1A H 0.531799 0.514995 0.536969 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.435826 0.544562 0.565573 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.423974 0.410040 0.546934 0.047 Uiso 1 1 calc GR . . . .
C31 C 1.1171(3) 0.5986(2) 0.68865(6) 0.0346(5) Uani 1 1 d . . . . .
H31A H 1.186416 0.607408 0.707422 0.052 Uiso 1 1 calc GR . . . .
H31B H 1.070900 0.680845 0.684243 0.052 Uiso 1 1 calc GR . . . .
H31C H 1.161938 0.571954 0.669388 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.8524(2) 0.6154(2) 0.51201(5) 0.0298(5) Uani 1 1 d . . . . .
H14 H 0.882037 0.700878 0.509251 0.036 Uiso 1 1 calc R . . . .
O1 O 0.4174(3) 0.1661(3) 0.56597(6) 0.0727(7) Uani 1 1 d . . . . .
C33 C 0.9404(3) 0.5367(2) 0.72654(6) 0.0337(5) Uani 1 1 d . . . . .
H33A H 0.864866 0.477201 0.729347 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.903764 0.623667 0.723687 0.051 Uiso 1 1 calc GR . . . .
H33C H 1.007175 0.533738 0.745936 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.3906(2) 0.3347(2) 0.65035(6) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.299037 0.331141 0.656367 0.040 Uiso 1 1 calc R . . . .
C30 C 0.9454(3) -0.0712(2) 0.71056(6) 0.0351(5) Uani 1 1 d . . . . .
H30A H 1.031869 -0.103592 0.721649 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.887680 -0.143318 0.702460 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.896733 -0.021029 0.726002 0.053 Uiso 1 1 calc GR . . . .
C28 C 1.0561(3) -0.0616(2) 0.65778(6) 0.0433(6) Uani 1 1 d . . . . .
H28A H 1.071260 -0.007631 0.638931 0.065 Uiso 1 1 calc GR . . . .
H28B H 1.003042 -0.137374 0.650297 0.065 Uiso 1 1 calc GR . . . .
H28C H 1.145130 -0.088191 0.668767 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.8317(3) 0.1340(3) 0.51552(7) 0.0483(7) Uani 1 1 d . . . . .
H27A H 0.855859 0.143542 0.493018 0.073 Uiso 1 1 calc GR . . . .
H27B H 0.801504 0.046032 0.518939 0.073 Uiso 1 1 calc GR . . . .
H27C H 0.912318 0.153112 0.530840 0.073 Uiso 1 1 calc GR . . . .
C25 C 0.5875(3) 0.2013(3) 0.49737(7) 0.0499(7) Uani 1 1 d . . . . .
H25A H 0.513065 0.259050 0.502252 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.557731 0.112465 0.499583 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.610298 0.216155 0.474942 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.9703(3) 0.7344(3) 0.57522(7) 0.0461(7) Uani 1 1 d . . . . .
H24A H 1.042553 0.669017 0.577250 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.977159 0.787514 0.594978 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.981741 0.788231 0.556114 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.7142(3) 0.7702(3) 0.56702(8) 0.0469(7) Uani 1 1 d . . . . .
H22A H 0.718462 0.815439 0.546238 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.726405 0.831410 0.585143 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.624570 0.728066 0.567148 0.070 Uiso 1 1 calc GR . . . .
C34 C 0.4470(4) 0.0620(4) 0.58708(13) 0.0817(13) Uani 1 1 d . . . . .
H34A H 0.509968 0.088317 0.606251 0.098 Uiso 1 1 calc R . . . .
H34B H 0.490863 -0.007894 0.575570 0.098 Uiso 1 1 calc R . . . .
C36 C 0.2127(4) 0.0602(6) 0.57321(11) 0.0897(15) Uani 1 1 d . . . . .
H36A H 0.135680 0.101071 0.583354 0.108 Uiso 1 1 calc R . . . .
H36B H 0.176433 -0.013407 0.559884 0.108 Uiso 1 1 calc R . . . .
C37 C 0.2797(6) 0.1517(4) 0.55314(11) 0.0948(16) Uani 1 1 d . . . . .
H37A H 0.275758 0.120579 0.530290 0.114 Uiso 1 1 calc R . . . .
H37B H 0.231780 0.235124 0.553145 0.114 Uiso 1 1 calc R . . . .
C35 C 0.3162(5) 0.0206(6) 0.59729(17) 0.139(3) Uani 1 1 d . . . . .
H35A H 0.314878 -0.073573 0.599591 0.167 Uiso 1 1 calc R . . . .
H35B H 0.301023 0.059261 0.618669 0.167 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
Ga1 Cl2 2.1574(6) . ?
Ga1 Cl1 2.1569(6) . ?
Ga1 N3 2.1711(15) . ?
Ga1 N2 1.9940(16) . ?
Ga1 N1 2.1751(16) . ?
Ga2 Cl6 2.1742(7) . ?
Ga2 Cl5 2.1670(8) . ?
Ga2 Cl4 2.1707(9) . ?
Ga2 Cl3 2.1586(9) . ?
N3 C16 1.451(2) . ?
N3 C8 1.285(2) . ?
N2 C7 1.336(2) . ?
N2 C3 1.330(2) . ?
N1 C10 1.457(2) . ?
N1 C2 1.281(3) . ?
C7 C8 1.483(3) . ?
C7 C6 1.385(3) . ?
C3 C2 1.486(3) . ?
C3 C4 1.390(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.400(3) . ?
C17 C32 1.514(3) . ?
C17 C18 1.392(3) . ?
C10 C11 1.401(3) . ?
C10 C15 1.405(3) . ?
C8 C9 1.492(3) . ?
C2 C1 1.490(3) . ?
C11 C26 1.515(3) . ?
C11 C12 1.395(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 C29 1.513(3) . ?
C21 C20 1.400(3) . ?
C32 H32 1.0000 . ?
C32 C31 1.522(3) . ?
C32 C33 1.533(3) . ?
C15 C23 1.516(3) . ?
C15 C14 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.531(4) . ?
C26 C25 1.535(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.537(3) . ?
C29 C28 1.526(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.533(3) . ?
C23 C22 1.532(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C14 H14 0.9500 . ?
O1 C34 1.404(5) . ?
O1 C37 1.403(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C5 H5 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.447(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.458(6) . ?
C36 C35 1.406(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
Cl2 Ga1 N3 97.29(4) . . ?
Cl2 Ga1 N1 100.72(5) . . ?
Cl1 Ga1 Cl2 114.23(3) . . ?
Cl1 Ga1 N3 97.82(4) . . ?
Cl1 Ga1 N1 96.13(5) . . ?
N3 Ga1 N1 150.25(6) . . ?
N2 Ga1 Cl2 104.54(5) . . ?
N2 Ga1 Cl1 141.23(5) . . ?
N2 Ga1 N3 76.31(6) . . ?
N2 Ga1 N1 76.35(6) . . ?
Cl5 Ga2 Cl6 108.27(3) . . ?
Cl5 Ga2 Cl4 106.11(4) . . ?
Cl4 Ga2 Cl6 110.56(3) . . ?
Cl3 Ga2 Cl6 110.17(3) . . ?
Cl3 Ga2 Cl5 110.59(4) . . ?
Cl3 Ga2 Cl4 111.04(5) . . ?
C16 N3 Ga1 125.90(12) . . ?
C8 N3 Ga1 114.09(13) . . ?
C8 N3 C16 119.97(16) . . ?
C7 N2 Ga1 118.35(13) . . ?
C3 N2 Ga1 119.06(13) . . ?
C3 N2 C7 121.71(17) . . ?
C10 N1 Ga1 128.02(12) . . ?
C2 N1 Ga1 114.09(13) . . ?
C2 N1 C10 117.85(17) . . ?
N2 C7 C8 114.18(16) . . ?
N2 C7 C6 120.51(19) . . ?
C6 C7 C8 125.29(18) . . ?
N2 C3 C2 113.87(17) . . ?
N2 C3 C4 120.67(19) . . ?
C4 C3 C2 125.45(18) . . ?
C17 C16 N3 116.90(16) . . ?
C21 C16 N3 120.23(17) . . ?
C21 C16 C17 122.87(17) . . ?
C16 C17 C32 121.81(17) . . ?
C18 C17 C16 117.62(18) . . ?
C18 C17 C32 120.46(18) . . ?
C11 C10 N1 118.79(18) . . ?
C11 C10 C15 122.46(19) . . ?
C15 C10 N1 118.65(18) . . ?
N3 C8 C7 115.09(17) . . ?
N3 C8 C9 126.36(18) . . ?
C7 C8 C9 118.54(17) . . ?
N1 C2 C3 115.58(17) . . ?
N1 C2 C1 126.65(19) . . ?
C3 C2 C1 117.78(18) . . ?
C10 C11 C26 123.45(19) . . ?
C12 C11 C10 117.4(2) . . ?
C12 C11 C26 119.2(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 . . ?
C16 C21 C29 123.52(18) . . ?
C20 C21 C16 116.82(19) . . ?
C20 C21 C29 119.63(19) . . ?
C17 C32 H32 107.6 . . ?
C17 C32 C31 112.62(17) . . ?
C17 C32 C33 110.40(17) . . ?
C31 C32 H32 107.6 . . ?
C31 C32 C33 110.77(18) . . ?
C33 C32 H32 107.6 . . ?
C10 C15 C23 123.23(18) . . ?
C14 C15 C10 117.1(2) . . ?
C14 C15 C23 119.6(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C11 C26 H26 108.1 . . ?
C11 C26 C27 110.5(2) . . ?
C11 C26 C25 111.0(2) . . ?
C27 C26 H26 108.1 . . ?
C27 C26 C25 111.0(2) . . ?
C25 C26 H26 108.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C21 C29 H29 108.1 . . ?
C21 C29 C30 111.15(18) . . ?
C21 C29 C28 111.1(2) . . ?
C30 C29 H29 108.1 . . ?
C28 C29 H29 108.1 . . ?
C28 C29 C30 110.30(19) . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.4(2) . . ?
C5 C6 H6 120.8 . . ?
C15 C23 H23 107.7 . . ?
C15 C23 C24 111.7(2) . . ?
C15 C23 C22 111.4(2) . . ?
C24 C23 H23 107.7 . . ?
C22 C23 H23 107.7 . . ?
C22 C23 C24 110.4(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.12(19) . . ?
C20 C19 H19 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C37 O1 C34 106.3(3) . . ?
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 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
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 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
O1 C34 C35 106.0(3) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
C35 C36 C37 105.0(4) . . ?
O1 C37 C36 108.9(3) . . ?
O1 C37 H37A 109.9 . . ?
O1 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C36 C35 C34 107.6(4) . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
