# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1896479'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[GeCl(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Cl Ge N3, C2 H5 O0.5'
_chemical_formula_sum            'C50 H55 Cl Ge N3 O0.50'
_chemical_formula_weight         814.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.637(14)
_cell_length_b                   11.483(15)
_cell_length_c                   20.41(3)
_cell_angle_alpha                102.80(4)
_cell_angle_beta                 94.73(3)
_cell_angle_gamma                111.41(4)
_cell_volume                     2226(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1593 before and 0.1025 after correction. The Ratio of minimum to maximum transmission is 0.5100. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.1424
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26484
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.485
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             8105
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8105
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.038
_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)+(0.1258P)²+3.0149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2772
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C49 \\sim C49A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
3. Rigid body (RIGU) restrains
 C50, C49, C49A, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Ge1A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Ge1)=Sof(Cl1)=FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C49A)=Sof(H49C)=Sof(H49D)=1-FVAR(2)
 Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49A(H49C,H49D)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C33(H33), C35(H35), C28(H28), C44(H44), C3(H3), C4(H4),
 C20(H20), C5(H5), C42(H42), C11(H11), C18(H18), C9(H9)
5.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C24(H24A,H24B,
 H24C), C38(H38A,H38B,H38C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C37(H37A,
 H37B,H37C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C14(H14A,H14B,H14C), C50(H50D,H50E,H50F), C50(H50A,H50B,H50C)
;
_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
N3 N 0.7770(4) 0.4157(4) 0.2832(2) 0.0236(10) Uani 1 1 d . . . . .
N1 N 0.6553(4) 0.5227(4) 0.2798(2) 0.0273(11) Uani 1 1 d . . . . .
N2 N 0.7394(4) 0.4820(4) 0.2462(2) 0.0287(11) Uani 1 1 d . . . . .
C40 C 1.0227(5) 0.5655(5) 0.2251(3) 0.0263(13) Uani 1 1 d . . . . .
C1 C 0.5702(5) 0.5745(5) 0.2498(3) 0.0287(13) Uani 1 1 d . . . . .
C26 C 0.8751(5) 0.2594(5) 0.2899(3) 0.0256(12) Uani 1 1 d . . . . .
C2 C 0.5293(5) 0.6592(5) 0.2982(3) 0.0287(13) Uani 1 1 d . . . . .
C25 C 0.8837(5) 0.3731(5) 0.2701(3) 0.0251(12) Uani 1 1 d . . . . .
C30 C 0.9991(5) 0.4401(5) 0.2430(3) 0.0268(12) Uani 1 1 d . . . . .
C16 C 0.5530(5) 0.4539(5) 0.1251(3) 0.0318(13) Uani 1 1 d . . . . .
C32 C 0.6312(6) 0.1026(5) 0.2797(3) 0.0296(13) Uani 1 1 d . . . . .
C27 C 0.9773(6) 0.2121(5) 0.2805(3) 0.0336(14) Uani 1 1 d . . . . .
H27 H 0.969686 0.134871 0.292643 0.040 Uiso 1 1 calc R . . . .
C31 C 0.7565(5) 0.1908(5) 0.3221(3) 0.0267(12) Uani 1 1 d . . . . .
C29 C 1.0993(5) 0.3886(5) 0.2354(3) 0.0298(13) Uani 1 1 d . . . . .
H29 H 1.176642 0.432214 0.216993 0.036 Uiso 1 1 calc R . . . .
C45 C 1.0222(5) 0.5698(5) 0.1569(3) 0.0319(14) Uani 1 1 d . . . . .
C7 C 0.5894(6) 0.7002(5) 0.3727(3) 0.0309(13) Uani 1 1 d . . . . .
C33 C 0.5237(6) 0.0372(5) 0.3103(3) 0.0316(13) Uani 1 1 d . . . . .
H33 H 0.437118 -0.018924 0.282518 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6435(6) 0.5066(6) 0.0826(3) 0.0358(14) Uani 1 1 d . . . . .
C6 C 0.5197(5) 0.5437(5) 0.1795(3) 0.0297(13) Uani 1 1 d . . . . .
C41 C 1.0560(5) 0.6827(5) 0.2776(3) 0.0333(14) Uani 1 1 d . . . . .
O1 O 1.000000 1.000000 0.000000 0.084(2) Uani 1 2 d S TU P . .
C35 C 0.6656(6) 0.1411(5) 0.4214(3) 0.0350(14) Uani 1 1 d . . . . .
H35 H 0.676599 0.154519 0.469473 0.042 Uiso 1 1 calc R . . . .
C28 C 1.0910(6) 0.2763(5) 0.2535(3) 0.0339(14) Uani 1 1 d . . . . .
H28 H 1.161083 0.244165 0.247589 0.041 Uiso 1 1 calc R . . . .
C44 C 1.0522(6) 0.6890(6) 0.1414(3) 0.0429(16) Uani 1 1 d . . . . .
H44 H 1.049550 0.691015 0.095080 0.051 Uiso 1 1 calc R . . . .
C17 C 0.4911(6) 0.3195(5) 0.1136(3) 0.0391(15) Uani 1 1 d . . . . .
C3 C 0.4351(6) 0.7050(5) 0.2736(3) 0.0363(15) Uani 1 1 d . . . . .
H3 H 0.403732 0.757192 0.305484 0.044 Uiso 1 1 calc R . . . .
C36 C 0.7742(6) 0.2100(5) 0.3929(3) 0.0338(14) Uani 1 1 d . . . . .
C12 C 0.5144(6) 0.6487(5) 0.4201(3) 0.0351(14) Uani 1 1 d . . . . .
C4 C 0.3853(6) 0.6770(5) 0.2044(3) 0.0378(15) Uani 1 1 d . . . . .
H4 H 0.323442 0.711486 0.188845 0.045 Uiso 1 1 calc R . . . .
C20 C 0.6685(6) 0.4200(6) 0.0300(3) 0.0431(16) Uani 1 1 d . . . . .
H20 H 0.728835 0.454750 0.000944 0.052 Uiso 1 1 calc R . . . .
C34 C 0.5409(6) 0.0528(5) 0.3802(3) 0.0340(14) Uani 1 1 d . . . . .
C5 C 0.4291(6) 0.5970(5) 0.1586(3) 0.0376(15) Uani 1 1 d . . . . .
H5 H 0.396031 0.577636 0.111122 0.045 Uiso 1 1 calc R . . . .
C8 C 0.7229(6) 0.7980(5) 0.3964(3) 0.0416(15) Uani 1 1 d . . . . .
C48 C 0.9902(7) 0.4473(6) 0.1004(3) 0.0476(17) Uani 1 1 d . . . . .
H48A H 1.066342 0.418978 0.103806 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.977554 0.464848 0.055983 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.905902 0.378820 0.104801 0.071 Uiso 1 1 calc GR . . . .
C43 C 1.0858(6) 0.8042(6) 0.1918(4) 0.0474(18) Uani 1 1 d . . . . .
C19 C 0.6092(7) 0.2868(6) 0.0186(3) 0.0449(16) Uani 1 1 d . . . . .
C39 C 0.4235(6) -0.0253(6) 0.4112(3) 0.0457(17) Uani 1 1 d . . . . .
H39A H 0.338941 -0.066714 0.376974 0.069 Uiso 1 1 calc GR . . . .
H39B H 0.410502 0.032883 0.450630 0.069 Uiso 1 1 calc GR . . . .
H39C H 0.445697 -0.092234 0.425973 0.069 Uiso 1 1 calc GR . . . .
C46 C 1.0593(6) 0.6827(5) 0.3516(3) 0.0435(16) Uani 1 1 d . . . . .
H46A H 0.965706 0.655612 0.361218 0.065 Uiso 1 1 calc GR . . . .
H46B H 1.115361 0.770391 0.380714 0.065 Uiso 1 1 calc GR . . . .
H46C H 1.099124 0.622116 0.360974 0.065 Uiso 1 1 calc GR . . . .
C42 C 1.0865(6) 0.7981(5) 0.2587(4) 0.0437(16) Uani 1 1 d . . . . .
H42 H 1.108880 0.876417 0.293505 0.052 Uiso 1 1 calc R . . . .
C11 C 0.5737(7) 0.6902(6) 0.4888(3) 0.0456(16) Uani 1 1 d . . . . .
H11 H 0.521661 0.654011 0.520382 0.055 Uiso 1 1 calc R . . . .
C24 C 0.7099(6) 0.6517(6) 0.0923(3) 0.0494(17) Uani 1 1 d . . . . .
H24A H 0.640147 0.683055 0.078844 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.780838 0.670859 0.063947 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.751701 0.695365 0.140438 0.074 Uiso 1 1 calc GR . . . .
C38 C 0.6092(7) 0.0784(6) 0.2029(3) 0.0465(17) Uani 1 1 d . . . . .
H38A H 0.633992 0.161480 0.191501 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.512443 0.023646 0.183581 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.666767 0.034251 0.184002 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.3670(6) 0.5483(7) 0.3980(3) 0.0520(18) Uani 1 1 d . . . . .
H15A H 0.306583 0.590213 0.385678 0.078 Uiso 1 1 calc GR . . . .
H15B H 0.337949 0.510757 0.435623 0.078 Uiso 1 1 calc GR . . . .
H15C H 0.361660 0.479280 0.358348 0.078 Uiso 1 1 calc GR . . . .
C18 C 0.5196(6) 0.2377(6) 0.0610(3) 0.0457(16) Uani 1 1 d . . . . .
H18 H 0.476738 0.146316 0.053852 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7785(7) 0.8361(6) 0.4659(4) 0.0557(19) Uani 1 1 d . . . . .
H9 H 0.868975 0.900916 0.481477 0.067 Uiso 1 1 calc R . . . .
C22 C 0.3865(7) 0.2604(6) 0.1564(4) 0.058(2) Uani 1 1 d . . . . .
H22A H 0.433915 0.275378 0.202666 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.338487 0.166706 0.135340 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.319892 0.301105 0.158759 0.087 Uiso 1 1 calc GR . . . .
C37 C 0.9094(6) 0.3014(7) 0.4398(3) 0.0540(19) Uani 1 1 d . . . . .
H37A H 0.972390 0.256969 0.440040 0.081 Uiso 1 1 calc GR . . . .
H37B H 0.892726 0.327621 0.486266 0.081 Uiso 1 1 calc GR . . . .
H37C H 0.950084 0.378611 0.423422 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.7066(8) 0.7827(7) 0.5129(4) 0.0533(18) Uani 1 1 d . . . . .
C13 C 0.8031(7) 0.8630(6) 0.3466(4) 0.0571(19) Uani 1 1 d . . . . .
H13A H 0.814061 0.797017 0.310603 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.893657 0.927012 0.371196 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.752932 0.906582 0.326185 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.6391(9) 0.1967(7) -0.0385(4) 0.071(2) Uani 1 1 d . . . . .
H23A H 0.590077 0.192199 -0.082408 0.107 Uiso 1 1 calc GR . . . .
H23B H 0.608519 0.109612 -0.031401 0.107 Uiso 1 1 calc GR . . . .
H23C H 0.737997 0.229875 -0.038635 0.107 Uiso 1 1 calc GR . . . .
C47 C 1.1191(8) 0.9334(7) 0.1736(5) 0.078(3) Uani 1 1 d . . . . .
H47A H 1.164526 0.932358 0.133729 0.117 Uiso 1 1 calc GR . . . .
H47B H 1.180076 1.004934 0.212375 0.117 Uiso 1 1 calc GR . . . .
H47C H 1.033907 0.945562 0.163001 0.117 Uiso 1 1 calc GR . . . .
C14 C 0.7725(9) 0.8234(8) 0.5881(4) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.704742 0.831043 0.616644 0.120 Uiso 1 1 calc GR . . . .
H14B H 0.850523 0.907395 0.598338 0.120 Uiso 1 1 calc GR . . . .
H14C H 0.804540 0.757833 0.597481 0.120 Uiso 1 1 calc GR . . . .
C50 C 0.8457(14) 1.0527(13) 0.0691(7) 0.142(5) Uani 1 1 d . U . . .
H50D H 0.769941 1.006059 0.030108 0.213 Uiso 0.524(15) 1 calc GR . . A 2
H50E H 0.830874 1.125968 0.097284 0.213 Uiso 0.524(15) 1 calc GR . . A 2
H50F H 0.849611 0.993617 0.096531 0.213 Uiso 0.524(15) 1 calc GR . . A 2
H50A H 0.752494 1.044733 0.053651 0.213 Uiso 0.476(15) 1 calc GR . . A 1
H50B H 0.911014 1.141386 0.073469 0.213 Uiso 0.476(15) 1 calc GR . . A 1
H50C H 0.851007 1.033780 0.113542 0.213 Uiso 0.476(15) 1 calc GR . . A 1
C49 C 0.965(2) 1.0976(19) 0.0463(10) 0.096(6) Uani 0.524(15) 1 d . U . A 2
H49A H 1.040400 1.142978 0.086385 0.116 Uiso 0.524(15) 1 calc R . . A 2
H49B H 0.962361 1.162892 0.022299 0.116 Uiso 0.524(15) 1 calc R . . A 2
C49A C 0.879(2) 0.962(2) 0.0203(10) 0.095(7) Uani 0.476(15) 1 d . U . A 1
H49C H 0.870395 0.888322 0.039478 0.114 Uiso 0.476(15) 1 calc R . . A 1
H49D H 0.806902 0.928111 -0.021049 0.114 Uiso 0.476(15) 1 calc R . . A 1
Ge1A Ge 0.6842(3) 0.4704(3) 0.36385(12) 0.0436(7) Uani 0.476(4) 1 d . . . B 2
Ge1 Ge 0.6375(2) 0.3975(3) 0.34696(11) 0.0407(6) Uani 0.524(4) 1 d . . . B 1
Cl1 Cl 0.7878(4) 0.5284(3) 0.44023(16) 0.0550(12) Uani 0.524(4) 1 d . . . B 1
Cl1A Cl 0.4754(4) 0.3127(4) 0.3338(2) 0.0631(14) Uani 0.476(4) 1 d . . . B 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
N3 N2 1.318(6) . ?
N3 C25 1.413(7) . ?
N3 Ge1A 2.084(5) . ?
N3 Ge1 2.038(4) . ?
N1 N2 1.324(6) . ?
N1 C1 1.417(7) . ?
N1 Ge1A 1.976(5) . ?
N1 Ge1 2.168(5) . ?
C40 C30 1.502(7) . ?
C40 C45 1.404(8) . ?
C40 C41 1.427(8) . ?
C1 C2 1.437(7) . ?
C1 C6 1.409(8) . ?
C26 C25 1.424(7) . ?
C26 C27 1.391(8) . ?
C26 C31 1.512(7) . ?
C2 C7 1.499(8) . ?
C2 C3 1.396(8) . ?
C25 C30 1.419(7) . ?
C30 C29 1.399(7) . ?
C16 C21 1.409(7) . ?
C16 C6 1.499(8) . ?
C16 C17 1.395(8) . ?
C32 C31 1.410(8) . ?
C32 C33 1.399(7) . ?
C32 C38 1.512(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(7) . ?
C31 C36 1.399(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.393(7) . ?
C45 C44 1.401(8) . ?
C45 C48 1.513(8) . ?
C7 C12 1.400(8) . ?
C7 C8 1.412(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(8) . ?
C21 C20 1.407(8) . ?
C21 C24 1.513(8) . ?
C6 C5 1.401(8) . ?
C41 C46 1.508(9) . ?
C41 C42 1.394(8) . ?
O1 C49 1.475(18) 2_775 ?
O1 C49 1.475(18) . ?
O1 C49A 1.33(2) 2_775 ?
O1 C49A 1.33(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(7) . ?
C35 C34 1.397(8) . ?
C28 H28 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.388(9) . ?
C17 C18 1.393(8) . ?
C17 C22 1.528(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(8) . ?
C36 C37 1.520(8) . ?
C12 C11 1.390(9) . ?
C12 C15 1.525(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(9) . ?
C34 C39 1.526(7) . ?
C5 H5 0.9500 . ?
C8 C9 1.397(10) . ?
C8 C13 1.525(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C43 C42 1.381(9) . ?
C43 C47 1.533(8) . ?
C19 C18 1.390(9) . ?
C19 C23 1.517(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42 H42 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.386(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C10 C14 1.527(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.35(2) . ?
C50 C49A 1.44(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
Ge1A Cl1A 2.222(6) . ?
Ge1 Cl1 2.216(5) . ?

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
N2 N3 C25 122.0(4) . . ?
N2 N3 Ge1A 93.8(3) . . ?
N2 N3 Ge1 100.1(3) . . ?
C25 N3 Ge1A 140.3(3) . . ?
C25 N3 Ge1 137.8(3) . . ?
N2 N1 C1 122.1(4) . . ?
N2 N1 Ge1A 98.7(3) . . ?
N2 N1 Ge1 93.7(3) . . ?
C1 N1 Ge1A 139.0(3) . . ?
C1 N1 Ge1 136.8(3) . . ?
N3 N2 N1 104.7(4) . . ?
C45 C40 C30 120.0(5) . . ?
C45 C40 C41 119.5(5) . . ?
C41 C40 C30 120.3(5) . . ?
N1 C1 C2 114.3(5) . . ?
C6 C1 N1 125.5(5) . . ?
C6 C1 C2 120.0(5) . . ?
C25 C26 C31 120.4(5) . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 C31 119.6(4) . . ?
C1 C2 C7 120.7(5) . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 C7 121.0(5) . . ?
N3 C25 C26 115.9(4) . . ?
N3 C25 C30 124.2(4) . . ?
C30 C25 C26 119.8(5) . . ?
C25 C30 C40 124.0(5) . . ?
C29 C30 C40 118.3(4) . . ?
C29 C30 C25 117.7(5) . . ?
C21 C16 C6 119.1(5) . . ?
C17 C16 C21 119.6(5) . . ?
C17 C16 C6 121.2(5) . . ?
C31 C32 C38 122.1(4) . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 C38 119.4(5) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C32 C31 C26 119.2(5) . . ?
C36 C31 C26 119.9(5) . . ?
C36 C31 C32 120.7(4) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 C30 123.1(5) . . ?
C28 C29 H29 118.4 . . ?
C40 C45 C48 120.6(5) . . ?
C44 C45 C40 119.3(5) . . ?
C44 C45 C48 120.1(5) . . ?
C12 C7 C2 121.8(5) . . ?
C12 C7 C8 118.9(6) . . ?
C8 C7 C2 119.2(5) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C16 C21 C24 121.1(5) . . ?
C20 C21 C16 118.1(5) . . ?
C20 C21 C24 120.8(5) . . ?
C1 C6 C16 124.3(5) . . ?
C5 C6 C1 118.4(5) . . ?
C5 C6 C16 117.3(5) . . ?
C40 C41 C46 121.2(5) . . ?
C42 C41 C40 118.1(6) . . ?
C42 C41 C46 120.6(5) . . ?
C49 O1 C49 180.0 2_775 . ?
C49A O1 C49 61.0(11) 2_775 2_775 ?
C49A O1 C49 119.0(11) . 2_775 ?
C49A O1 C49A 180.0 2_775 . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.5(5) . . ?
C29 C28 H28 120.8 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 122.0(6) . . ?
C43 C44 H44 119.0 . . ?
C16 C17 C22 120.3(5) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 C22 119.4(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 H3 118.7 . . ?
C31 C36 C37 122.1(5) . . ?
C35 C36 C31 119.1(5) . . ?
C35 C36 C37 118.8(5) . . ?
C7 C12 C15 121.2(5) . . ?
C11 C12 C7 119.9(6) . . ?
C11 C12 C15 118.9(5) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(5) . . ?
C5 C4 H4 121.0 . . ?
C21 C20 H20 118.6 . . ?
C19 C20 C21 122.9(5) . . ?
C19 C20 H20 118.6 . . ?
C33 C34 C35 119.2(5) . . ?
C33 C34 C39 119.8(5) . . ?
C35 C34 C39 120.9(5) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.8(6) . . ?
C4 C5 H5 118.6 . . ?
C7 C8 C13 120.1(6) . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 C13 120.9(6) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C43 C47 121.0(7) . . ?
C42 C43 C44 117.8(5) . . ?
C42 C43 C47 121.2(7) . . ?
C20 C19 C18 117.7(5) . . ?
C20 C19 C23 121.3(6) . . ?
C18 C19 C23 120.9(6) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C42 H42 118.4 . . ?
C43 C42 C41 123.2(6) . . ?
C43 C42 H42 118.4 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 H11 119.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.2 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(6) . . ?
C10 C9 H9 118.8 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C10 C14 121.5(7) . . ?
C9 C10 C11 117.6(6) . . ?
C9 C10 C14 120.9(7) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50D 109.5 . . ?
C49 C50 H50E 109.5 . . ?
C49 C50 H50F 109.5 . . ?
C49A C50 H50A 109.5 . . ?
C49A C50 H50B 109.5 . . ?
C49A C50 H50C 109.5 . . ?
O1 C49 H49A 108.2 . . ?
O1 C49 H49B 108.2 . . ?
C50 C49 O1 116.5(15) . . ?
C50 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
H49A C49 H49B 107.3 . . ?
O1 C49A C50 120.4(17) . . ?
O1 C49A H49C 107.2 . . ?
O1 C49A H49D 107.2 . . ?
C50 C49A H49C 107.2 . . ?
C50 C49A H49D 107.2 . . ?
H49C C49A H49D 106.9 . . ?
N3 Ge1A Cl1A 101.2(2) . . ?
N1 Ge1A N3 61.96(19) . . ?
N1 Ge1A Cl1A 90.0(2) . . ?
N3 Ge1 N1 59.55(17) . . ?
N3 Ge1 Cl1 95.7(2) . . ?
N1 Ge1 Cl1 103.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1896480'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_2                   
;
PROBLEM: Large Average Ueq of Residue Including        O1      0.211 Check
RESPONSE: This atom belongs to a molecule of solvent which is disordered across a special position.
;
# Added during the CSD deposition process: Monday 11 February 2019 08:32 AM
# end Validation Reply Form

_audit_creation_date             2019-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[SnCl(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Cl N3 Sn, C2 H5 O0.5'
_chemical_formula_sum            'C50 H55 Cl N3 O0.50 Sn'
_chemical_formula_weight         860.11
_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'
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'
Sn Sn -0.6537 1.4246 '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                   10.471(3)
_cell_length_b                   11.287(3)
_cell_length_c                   20.411(6)
_cell_angle_alpha                94.146(8)
_cell_angle_beta                 102.449(9)
_cell_angle_gamma                108.763(8)
_cell_volume                     2204.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.623
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0991 before and 0.0816 after correction. The Ratio of minimum to maximum transmission is 0.9172. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             894
_exptl_crystal_recrystallization_method 
'Grown from solw cool of diethyl ether solution to -20C'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28929
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.753
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_min         1.928
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6613
_reflns_number_total             8392
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.085
_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     524
_refine_ls_number_reflns         8392
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+2.6188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1153
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C49-C50 \\sim C50-C49B
 with sigma of 0.01
 C49-O1 \\sim O1-C49B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C49 \\sim C49B \\sim C50 \\sim O1: within 1.7A with sigma of 0.03 and sigma for
terminal atoms of 0.06
4. Rigid body (RIGU) restrains
 O1, C49B, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H50A(0.5) H50B(0.5) H50C(0.5) H50D(0.5) H50E(0.5) H50F(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C49B(0.5) H49C(0.5) H49D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49B(H49C,H49D)
6.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C27(H27), C4(H4), C3(H3), C28(H28), C5(H5), C18(H18), C33(H33),
 C35(H35), C44(H44), C20(H20), C42(H42), C9(H9), C11(H11)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C24(H24A,H24B,H24C), C46(H46A,H46B,
 H46C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C15(H15A,
 H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C),
 C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C50(H50D,H50E,H50F)
;
_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
Sn1 Sn 0.65195(3) 0.90339(3) 0.36932(2) 0.03295(10) Uani 1 1 d . . . . .
Cl1 Cl 0.83643(10) 1.04150(10) 0.32823(6) 0.0500(3) Uani 1 1 d . . . . .
N2 N 0.4834(3) 0.7702(2) 0.24191(14) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.4657(3) 0.8630(2) 0.27696(14) 0.0213(6) Uani 1 1 d . . . . .
N3 N 0.5993(3) 0.7599(3) 0.27533(14) 0.0218(6) Uani 1 1 d . . . . .
C6 C 0.2090(3) 0.7975(3) 0.22684(17) 0.0215(7) Uani 1 1 d . . . . .
C29 C 0.8302(3) 0.5767(3) 0.27798(19) 0.0272(8) Uani 1 1 d . . . . .
H29 H 0.894263 0.555419 0.311381 0.033 Uiso 1 1 calc R . . . .
C1 C 0.3402(3) 0.8886(3) 0.25836(16) 0.0193(7) Uani 1 1 d . . . . .
C30 C 0.7533(3) 0.6452(3) 0.29843(18) 0.0235(7) Uani 1 1 d . . . . .
C25 C 0.6622(3) 0.6809(3) 0.24856(18) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.3528(3) 1.0136(3) 0.27955(17) 0.0220(7) Uani 1 1 d . . . . .
C27 C 0.7245(4) 0.5723(3) 0.1624(2) 0.0316(9) Uani 1 1 d . . . . .
H27 H 0.714403 0.545632 0.115793 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6466(3) 0.6438(3) 0.17961(18) 0.0243(8) Uani 1 1 d . . . . .
C40 C 0.7630(3) 0.6755(3) 0.37178(18) 0.0233(7) Uani 1 1 d . . . . .
C21 C 0.1900(3) 0.5876(3) 0.26527(19) 0.0259(8) Uani 1 1 d . . . . .
C16 C 0.1787(3) 0.6576(3) 0.21197(18) 0.0224(7) Uani 1 1 d . . . . .
C4 C 0.1075(3) 0.9631(3) 0.23058(19) 0.0291(8) Uani 1 1 d . . . . .
H4 H 0.028622 0.988910 0.219251 0.035 Uiso 1 1 calc R . . . .
C31 C 0.5544(3) 0.6761(3) 0.12208(18) 0.0262(8) Uani 1 1 d . . . . .
C17 C 0.1243(3) 0.5950(3) 0.14497(19) 0.0271(8) Uani 1 1 d . . . . .
C45 C 0.8835(3) 0.7647(3) 0.41643(19) 0.0268(8) Uani 1 1 d . . . . .
C3 C 0.2361(3) 1.0497(3) 0.26437(18) 0.0278(8) Uani 1 1 d . . . . .
H3 H 0.245067 1.135096 0.277434 0.033 Uiso 1 1 calc R . . . .
C28 C 0.8159(4) 0.5390(3) 0.2108(2) 0.0332(9) Uani 1 1 d . . . . .
H28 H 0.868032 0.490572 0.197569 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5909(4) 0.7975(4) 0.10521(19) 0.0310(8) Uani 1 1 d . . . . .
C5 C 0.0946(3) 0.8383(3) 0.21334(18) 0.0265(8) Uani 1 1 d . . . . .
H5 H 0.005112 0.778268 0.191635 0.032 Uiso 1 1 calc R . . . .
C36 C 0.4367(4) 0.5779(3) 0.08153(19) 0.0308(8) Uani 1 1 d . . . . .
C22 C 0.1061(4) 0.6653(4) 0.0860(2) 0.0390(10) Uani 1 1 d . . . . .
H22A H 0.024576 0.691076 0.083670 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.092532 0.610186 0.043835 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.189438 0.740616 0.091924 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.4853(3) 1.1075(3) 0.32428(18) 0.0255(8) Uani 1 1 d . . . . .
C18 C 0.0826(4) 0.4622(3) 0.1327(2) 0.0340(9) Uani 1 1 d . . . . .
H18 H 0.046912 0.419926 0.087152 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5094(4) 0.8215(4) 0.0482(2) 0.0373(9) Uani 1 1 d . . . . .
H33 H 0.533471 0.904764 0.037016 0.045 Uiso 1 1 calc R . . . .
C34 C 0.3930(4) 0.7258(4) 0.00704(19) 0.0381(10) Uani 1 1 d . . . . .
C48 C 1.0090(4) 0.8364(4) 0.3924(2) 0.0354(9) Uani 1 1 d . . . . .
H48A H 1.082441 0.800247 0.405706 0.053 Uiso 1 1 calc GR . . . .
H48B H 1.043337 0.925629 0.412965 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.982699 0.830020 0.342828 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.6516(3) 0.6085(3) 0.3980(2) 0.0301(9) Uani 1 1 d . . . . .
C24 C 0.2438(4) 0.6498(4) 0.3380(2) 0.0352(9) Uani 1 1 d . . . . .
H24A H 0.345916 0.683091 0.349730 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.211869 0.587593 0.367328 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.208733 0.719425 0.344345 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.5015(4) 1.1189(4) 0.3950(2) 0.0337(9) Uani 1 1 d . . . . .
C35 C 0.3593(4) 0.6064(4) 0.0245(2) 0.0389(10) Uani 1 1 d . . . . .
H35 H 0.280067 0.540723 -0.003517 0.047 Uiso 1 1 calc R . . . .
C44 C 0.8895(4) 0.7840(4) 0.48457(19) 0.0321(9) Uani 1 1 d . . . . .
H44 H 0.970864 0.844316 0.514370 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1461(4) 0.4556(4) 0.2500(2) 0.0374(10) Uani 1 1 d . . . . .
H20 H 0.153916 0.408164 0.286289 0.045 Uiso 1 1 calc R . . . .
C42 C 0.6632(4) 0.6320(4) 0.4669(2) 0.0392(10) Uani 1 1 d . . . . .
H42 H 0.587496 0.587007 0.484329 0.047 Uiso 1 1 calc R . . . .
C43 C 0.7808(4) 0.7184(4) 0.5111(2) 0.0374(9) Uani 1 1 d . . . . .
C19 C 0.0920(4) 0.3916(4) 0.1846(2) 0.0406(10) Uani 1 1 d . . . . .
C8 C 0.5878(4) 1.1852(3) 0.2976(2) 0.0344(9) Uani 1 1 d . . . . .
C46 C 0.5232(4) 0.5068(4) 0.3527(2) 0.0422(10) Uani 1 1 d . . . . .
H46A H 0.484796 0.541771 0.313730 0.063 Uiso 1 1 calc GR . . . .
H46B H 0.453184 0.477186 0.378492 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.548644 0.435660 0.336619 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.7229(4) 1.2888(4) 0.4115(3) 0.0478(12) Uani 1 1 d . . . . .
C39 C 0.3933(4) 0.4456(4) 0.0976(2) 0.0474(11) Uani 1 1 d . . . . .
H39A H 0.460970 0.406465 0.089951 0.071 Uiso 1 1 calc GR . . . .
H39B H 0.301021 0.396040 0.068205 0.071 Uiso 1 1 calc GR . . . .
H39C H 0.389472 0.447616 0.145223 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.7051(4) 1.2748(4) 0.3422(3) 0.0472(12) Uani 1 1 d . . . . .
H9 H 0.775265 1.328080 0.324046 0.057 Uiso 1 1 calc R . . . .
C11 C 0.6211(4) 1.2110(4) 0.4370(2) 0.0431(11) Uani 1 1 d . . . . .
H11 H 0.632261 1.219989 0.484751 0.052 Uiso 1 1 calc R . . . .
C37 C 0.7203(4) 0.9031(4) 0.1462(2) 0.0450(11) Uani 1 1 d . . . . .
H37A H 0.713410 0.917489 0.193015 0.068 Uiso 1 1 calc GR . . . .
H37B H 0.728874 0.980741 0.126138 0.068 Uiso 1 1 calc GR . . . .
H37C H 0.802505 0.879553 0.145935 0.068 Uiso 1 1 calc GR . . . .
C38 C 0.3063(5) 0.7534(5) -0.0549(2) 0.0591(13) Uani 1 1 d . . . . .
H38A H 0.240042 0.788904 -0.041535 0.089 Uiso 1 1 calc GR . . . .
H38B H 0.255066 0.674843 -0.086920 0.089 Uiso 1 1 calc GR . . . .
H38C H 0.367237 0.814439 -0.076553 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.3921(4) 1.0354(4) 0.4246(2) 0.0459(11) Uani 1 1 d . . . . .
H15A H 0.300040 1.034373 0.400409 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.410377 1.068058 0.472765 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.394483 0.949112 0.419972 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.0442(5) 0.2488(4) 0.1700(3) 0.0631(15) Uani 1 1 d . . . . .
H23A H -0.016222 0.219309 0.123802 0.095 Uiso 1 1 calc GR . . . .
H23B H -0.007783 0.212267 0.202576 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.125471 0.222101 0.173971 0.095 Uiso 1 1 calc GR . . . .
C14 C 0.8518(5) 1.3877(4) 0.4575(3) 0.0721(17) Uani 1 1 d . . . . .
H14A H 0.933143 1.390798 0.440326 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.865462 1.365727 0.503473 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.840473 1.470582 0.458590 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.5736(5) 1.1740(5) 0.2227(2) 0.0580(13) Uani 1 1 d . . . . .
H13A H 0.544223 1.084597 0.203345 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.663549 1.220436 0.214066 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.503771 1.209734 0.201746 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.7931(5) 0.7372(5) 0.5867(2) 0.0593(13) Uani 1 1 d . . . . .
H47A H 0.827540 0.674082 0.607392 0.089 Uiso 1 1 calc GR . . . .
H47B H 0.701384 0.727407 0.594478 0.089 Uiso 1 1 calc GR . . . .
H47C H 0.858338 0.822366 0.607017 0.089 Uiso 1 1 calc GR . . . .
O1 O 0.000000 0.000000 0.000000 0.196(7) Uani 1 2 d DS TU P . .
C50 C 0.2309(12) 0.0564(12) 0.0563(6) 0.203(7) Uani 1 1 d D U . . .
H50A H 0.255229 -0.009903 0.033661 0.305 Uiso 0.5 1 calc GR . . A 1
H50B H 0.204161 0.030082 0.097552 0.305 Uiso 0.5 1 calc GR . . A 1
H50C H 0.311591 0.135167 0.068335 0.305 Uiso 0.5 1 calc GR . . A 1
H50D H 0.291328 0.007891 0.050275 0.305 Uiso 0.5 1 calc GR . . B 2
H50E H 0.254820 0.093962 0.104067 0.305 Uiso 0.5 1 calc GR . . B 2
H50F H 0.244277 0.123674 0.027990 0.305 Uiso 0.5 1 calc GR . . B 2
C49 C 0.1256(19) 0.075(2) 0.0149(15) 0.220(10) Uani 0.5 1 d D U . C 1
H49A H 0.124434 0.157928 0.033472 0.265 Uiso 0.5 1 calc R . . C 1
H49B H 0.151395 0.085607 -0.028731 0.265 Uiso 0.5 1 calc R . . C 1
C49B C 0.099(2) -0.020(3) 0.0380(19) 0.225(11) Uani 0.5 1 d D U . C 2
H49C H 0.099544 -0.101818 0.017283 0.270 Uiso 0.5 1 calc R . . C 2
H49D H 0.070992 -0.035647 0.080932 0.270 Uiso 0.5 1 calc R . . C 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
Sn1 Cl1 2.4115(12) . ?
Sn1 N1 2.299(3) . ?
Sn1 N3 2.265(3) . ?
N2 N1 1.310(4) . ?
N2 N3 1.303(4) . ?
N1 C1 1.414(4) . ?
N3 C25 1.411(4) . ?
C6 C1 1.404(4) . ?
C6 C16 1.502(5) . ?
C6 C5 1.397(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C29 C28 1.368(5) . ?
C1 C2 1.401(5) . ?
C30 C25 1.413(5) . ?
C30 C40 1.485(5) . ?
C25 C26 1.398(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.500(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.394(5) . ?
C27 C28 1.383(5) . ?
C26 C31 1.498(5) . ?
C40 C45 1.411(5) . ?
C40 C41 1.407(5) . ?
C21 C16 1.397(5) . ?
C21 C24 1.499(5) . ?
C21 C20 1.399(5) . ?
C16 C17 1.400(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(5) . ?
C4 C5 1.384(5) . ?
C31 C32 1.389(5) . ?
C31 C36 1.408(5) . ?
C17 C22 1.501(5) . ?
C17 C18 1.406(5) . ?
C45 C48 1.508(5) . ?
C45 C44 1.377(5) . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C32 C33 1.386(5) . ?
C32 C37 1.511(5) . ?
C5 H5 0.9500 . ?
C36 C35 1.390(5) . ?
C36 C39 1.498(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 C12 1.407(5) . ?
C7 C8 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(5) . ?
C34 C35 1.373(6) . ?
C34 C38 1.505(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C41 C42 1.382(6) . ?
C41 C46 1.516(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 C11 1.399(5) . ?
C12 C15 1.501(6) . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.376(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 C47 1.513(6) . ?
C19 C23 1.512(6) . ?
C8 C9 1.394(5) . ?
C8 C13 1.495(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C10 C9 1.377(7) . ?
C10 C11 1.372(6) . ?
C10 C14 1.511(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O1 C49 1.269(18) 2 ?
O1 C49 1.269(18) . ?
O1 C49B 1.246(19) . ?
O1 C49B 1.246(19) 2 ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C50 C49 1.32(2) . ?
C50 C49B 1.328(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49B H49C 0.9900 . ?
C49B H49D 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
N1 Sn1 Cl1 100.59(8) . . ?
N3 Sn1 Cl1 88.75(8) . . ?
N3 Sn1 N1 54.57(9) . . ?
N3 N2 N1 106.4(3) . . ?
N2 N1 Sn1 98.45(18) . . ?
N2 N1 C1 120.3(3) . . ?
C1 N1 Sn1 139.4(2) . . ?
N2 N3 Sn1 100.35(19) . . ?
N2 N3 C25 122.6(3) . . ?
C25 N3 Sn1 137.0(2) . . ?
C1 C6 C16 125.4(3) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C16 116.7(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(3) . . ?
C6 C1 N1 124.9(3) . . ?
C2 C1 N1 114.4(3) . . ?
C2 C1 C6 120.5(3) . . ?
C29 C30 C25 119.0(3) . . ?
C29 C30 C40 119.9(3) . . ?
C25 C30 C40 121.0(3) . . ?
N3 C25 C30 113.9(3) . . ?
C26 C25 N3 125.7(3) . . ?
C26 C25 C30 120.3(3) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 118.1(3) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C28 C27 C26 122.4(4) . . ?
C25 C26 C31 125.4(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C31 116.8(3) . . ?
C45 C40 C30 121.9(3) . . ?
C41 C40 C30 118.9(3) . . ?
C41 C40 C45 119.1(3) . . ?
C16 C21 C24 121.8(3) . . ?
C16 C21 C20 118.7(3) . . ?
C20 C21 C24 119.5(3) . . ?
C21 C16 C6 120.0(3) . . ?
C21 C16 C17 119.7(3) . . ?
C17 C16 C6 119.9(3) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C32 C31 C26 120.8(3) . . ?
C32 C31 C36 120.6(3) . . ?
C36 C31 C26 118.3(3) . . ?
C16 C17 C22 121.9(3) . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 C22 119.0(3) . . ?
C40 C45 C48 122.1(3) . . ?
C44 C45 C40 119.3(3) . . ?
C44 C45 C48 118.6(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C31 C32 C37 121.5(3) . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 C37 119.1(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C31 C36 C39 122.5(3) . . ?
C35 C36 C31 117.9(4) . . ?
C35 C36 C39 119.5(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C7 C2 118.0(3) . . ?
C8 C7 C2 121.9(3) . . ?
C8 C7 C12 120.1(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C38 120.5(4) . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 C38 121.0(4) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C41 C46 121.0(3) . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 C46 119.8(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C12 C15 120.8(3) . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 C15 120.7(4) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.5(4) . . ?
C34 C35 H35 118.8 . . ?
C45 C44 H44 118.9 . . ?
C45 C44 C43 122.1(4) . . ?
C43 C44 H44 118.9 . . ?
C21 C20 H20 118.6 . . ?
C19 C20 C21 122.9(4) . . ?
C19 C20 H20 118.6 . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.3(4) . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C47 120.9(4) . . ?
C42 C43 C44 118.0(4) . . ?
C42 C43 C47 121.0(4) . . ?
C18 C19 C23 120.8(4) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C23 121.5(4) . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 C13 121.1(3) . . ?
C9 C8 C13 120.2(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C10 C14 120.2(5) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 C14 121.5(5) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(4) . . ?
C10 C9 H9 118.8 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 O1 C49 180.0 2 . ?
C49B O1 C49B 180.0 2 . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49B C50 H50D 109.5 . . ?
C49B C50 H50E 109.5 . . ?
C49B C50 H50F 109.5 . . ?
O1 C49 C50 125(2) . . ?
O1 C49 H49A 106.1 . . ?
O1 C49 H49B 106.1 . . ?
C50 C49 H49A 106.1 . . ?
C50 C49 H49B 106.1 . . ?
H49A C49 H49B 106.3 . . ?
O1 C49B C50 126(2) . . ?
O1 C49B H49C 105.7 . . ?
O1 C49B H49D 105.7 . . ?
C50 C49B H49C 105.7 . . ?
C50 C49B H49D 105.7 . . ?
H49C C49B H49D 106.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1896481'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[InBr2(N3Dmp2)]'
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H50 Br2 In N3, C2 H5 O0.5'
_chemical_formula_sum            'C50 H55 Br2 In N3 O0.50'
_chemical_formula_weight         980.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0858(9)
_cell_length_b                   11.1952(9)
_cell_length_c                   19.8902(13)
_cell_angle_alpha                80.214(2)
_cell_angle_beta                 78.334(3)
_cell_angle_gamma                70.584(2)
_cell_volume                     2265.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0630 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8609. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31109
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7452
_reflns_number_total             9931
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9931
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.012
_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)+(0.0368P)²+1.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0863
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C50-C49A \\sim C50-C49
 with sigma of 0.02
 O1-C49 \\sim O1-C49A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C49 \\sim C50 \\sim C49A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1, C49, C50, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C49A)=Sof(H49C)=Sof(H49D)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49A(H49C,H49D)
6.b Me refined with riding coordinates:
 C50(H50A,H50B,H50C), C50(H50D,H50E,H50F)
6.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C42(H42), C18(H18), C9(H9), C35(H35), C11(H11), C3(H3), C33(H33),
 C20(H20), C5(H5), C29(H29), C4(H4), C27(H27), C28(H28)
6.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C37(H37A,
 H37B,H37C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C), C14(H14A,H14B,H14C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
In1 In 0.35508(2) 0.80547(2) 0.35268(2) 0.03021(7) Uani 1 1 d . . . . .
Br2 Br 0.41075(3) 0.69510(3) 0.46474(2) 0.03731(9) Uani 1 1 d . . . . .
Br1 Br 0.23030(3) 1.03220(3) 0.35251(2) 0.04311(10) Uani 1 1 d . . . . .
N3 N 0.4749(2) 0.7727(2) 0.25025(11) 0.0204(5) Uani 1 1 d . . . . .
N1 N 0.3482(2) 0.6645(2) 0.28999(11) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.4338(2) 0.6838(2) 0.23733(11) 0.0201(5) Uani 1 1 d . . . . .
C40 C 0.4313(3) 0.8426(3) 0.10292(13) 0.0246(6) Uani 1 1 d . . . . .
C41 C 0.3155(3) 0.9439(3) 0.10520(14) 0.0286(7) Uani 1 1 d . . . . .
C1 C 0.2918(3) 0.5661(2) 0.29672(13) 0.0196(6) Uani 1 1 d . . . . .
C45 C 0.4442(3) 0.7345(3) 0.07272(14) 0.0292(7) Uani 1 1 d . . . . .
C2 C 0.1642(3) 0.5952(3) 0.33226(14) 0.0206(6) Uani 1 1 d . . . . .
C8 C 0.0402(3) 0.8242(3) 0.30524(14) 0.0242(6) Uani 1 1 d . . . . .
C25 C 0.5587(3) 0.8250(3) 0.19931(14) 0.0222(6) Uani 1 1 d . . . . .
C6 C 0.3576(3) 0.4440(3) 0.27544(14) 0.0224(6) Uani 1 1 d . . . . .
C44 C 0.3381(3) 0.7264(3) 0.04868(15) 0.0341(7) Uani 1 1 d . . . . .
H44 H 0.345596 0.651560 0.029565 0.041 Uiso 1 1 calc R . . . .
C43 C 0.2218(3) 0.8242(3) 0.05177(14) 0.0317(7) Uani 1 1 d . . . . .
C42 C 0.2126(3) 0.9323(3) 0.07937(14) 0.0319(7) Uani 1 1 d . . . . .
H42 H 0.133902 1.000845 0.080830 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5951(3) 0.3797(2) 0.28213(14) 0.0231(6) Uani 1 1 d . . . . .
C30 C 0.5421(3) 0.8566(3) 0.12966(14) 0.0256(6) Uani 1 1 d . . . . .
C31 C 0.6654(3) 0.8307(3) 0.29896(14) 0.0229(6) Uani 1 1 d . . . . .
C26 C 0.6531(3) 0.8562(3) 0.22415(14) 0.0262(6) Uani 1 1 d . . . . .
C36 C 0.7282(3) 0.7070(3) 0.32752(15) 0.0257(6) Uani 1 1 d . . . . .
C18 C 0.7233(3) 0.3223(3) 0.25356(15) 0.0273(7) Uani 1 1 d . . . . .
H18 H 0.789979 0.312034 0.279459 0.033 Uiso 1 1 calc R . . . .
C32 C 0.6190(3) 0.9310(3) 0.34032(15) 0.0253(6) Uani 1 1 d . . . . .
C34 C 0.6925(3) 0.7834(3) 0.43882(15) 0.0314(7) Uani 1 1 d . . . . .
C16 C 0.4971(3) 0.3978(2) 0.24336(14) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.0605(3) 0.7425(3) 0.42495(14) 0.0228(6) Uani 1 1 d . . . . .
C9 C -0.0393(3) 0.9394(3) 0.32656(15) 0.0290(7) Uani 1 1 d . . . . .
H9 H -0.074815 1.006347 0.293011 0.035 Uiso 1 1 calc R . . . .
C10 C -0.0690(3) 0.9605(3) 0.39569(16) 0.0302(7) Uani 1 1 d . . . . .
C7 C 0.0914(3) 0.7241(3) 0.35433(14) 0.0214(6) Uani 1 1 d . . . . .
C35 C 0.7395(3) 0.6869(3) 0.39712(15) 0.0292(7) Uani 1 1 d . . . . .
H35 H 0.781355 0.603245 0.416582 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7570(3) 0.2798(3) 0.18918(15) 0.0299(7) Uani 1 1 d . . . . .
C11 C -0.0185(3) 0.8614(3) 0.44357(15) 0.0283(7) Uani 1 1 d . . . . .
H11 H -0.038260 0.874671 0.491008 0.034 Uiso 1 1 calc R . . . .
C3 C 0.1014(3) 0.5026(3) 0.34486(15) 0.0273(7) Uani 1 1 d . . . . .
H3 H 0.015307 0.521548 0.369137 0.033 Uiso 1 1 calc R . . . .
C33 C 0.6325(3) 0.9050(3) 0.40967(16) 0.0316(7) Uani 1 1 d . . . . .
H33 H 0.599539 0.972729 0.437968 0.038 Uiso 1 1 calc R . . . .
C39 C 0.7855(3) 0.5996(3) 0.28255(17) 0.0369(8) Uani 1 1 d . . . . .
H39A H 0.718578 0.593244 0.259084 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.818854 0.519321 0.311271 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.856454 0.616457 0.248076 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.5294(3) 0.3565(3) 0.17722(15) 0.0282(7) Uani 1 1 d . . . . .
C20 C 0.6583(3) 0.2975(3) 0.15203(15) 0.0330(7) Uani 1 1 d . . . . .
H20 H 0.679509 0.268218 0.107725 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2884(3) 0.3568(3) 0.28854(15) 0.0284(7) Uani 1 1 d . . . . .
H5 H 0.329578 0.274716 0.273406 0.034 Uiso 1 1 calc R . . . .
C46 C 0.2987(4) 1.0632(3) 0.1363(2) 0.0468(9) Uani 1 1 d . . . . .
H46A H 0.301895 1.042510 0.185914 0.070 Uiso 1 1 calc GR . . . .
H46B H 0.214824 1.125589 0.129092 0.070 Uiso 1 1 calc GR . . . .
H46C H 0.368310 1.099030 0.114075 0.070 Uiso 1 1 calc GR . . . .
C48 C 0.5710(3) 0.6283(3) 0.06729(18) 0.0418(8) Uani 1 1 d . . . . .
H48A H 0.639985 0.661769 0.041040 0.063 Uiso 1 1 calc GR . . . .
H48B H 0.564263 0.561373 0.043600 0.063 Uiso 1 1 calc GR . . . .
H48C H 0.591211 0.592709 0.113705 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.5656(3) 0.4158(3) 0.35446(15) 0.0320(7) Uani 1 1 d . . . . .
H22A H 0.639372 0.369397 0.378570 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.488530 0.393754 0.379132 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.549562 0.507656 0.352846 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.6267(3) 0.9132(3) 0.08495(16) 0.0372(8) Uani 1 1 d . . . . .
H29 H 0.618921 0.932646 0.037327 0.045 Uiso 1 1 calc R . . . .
C4 C 0.1621(3) 0.3847(3) 0.32268(16) 0.0317(7) Uani 1 1 d . . . . .
H4 H 0.117994 0.322765 0.330659 0.038 Uiso 1 1 calc R . . . .
C24 C 0.4270(3) 0.3736(3) 0.13367(17) 0.0410(8) Uani 1 1 d . . . . .
H24A H 0.380491 0.311318 0.151756 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.468018 0.360691 0.085857 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.365887 0.459980 0.135083 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.0683(3) 0.8046(3) 0.22931(15) 0.0349(7) Uani 1 1 d . . . . .
H13A H 0.039030 0.734132 0.223223 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.161681 0.784209 0.213071 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.022439 0.882628 0.202622 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.1029(3) 0.6352(3) 0.48026(15) 0.0333(7) Uani 1 1 d . . . . .
H15A H 0.041198 0.586548 0.491656 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.106239 0.670102 0.521599 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.189084 0.579101 0.463602 0.050 Uiso 1 1 calc GR . . . .
C37 C 0.5598(3) 1.0658(3) 0.31061(18) 0.0376(8) Uani 1 1 d . . . . .
H37A H 0.628545 1.101472 0.286469 0.056 Uiso 1 1 calc GR . . . .
H37B H 0.508341 1.116897 0.347958 0.056 Uiso 1 1 calc GR . . . .
H37C H 0.503745 1.067083 0.278002 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.8973(3) 0.2130(3) 0.16145(18) 0.0438(9) Uani 1 1 d . . . . .
H23A H 0.924543 0.261333 0.118517 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.906181 0.126934 0.152274 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.951932 0.207522 0.195644 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.7337(3) 0.9151(3) 0.17761(17) 0.0375(8) Uani 1 1 d . . . . .
H27 H 0.797638 0.937275 0.193703 0.045 Uiso 1 1 calc R . . . .
C47 C 0.1062(4) 0.8110(4) 0.02802(19) 0.0498(10) Uani 1 1 d . . . . .
H47A H 0.134348 0.738280 0.000998 0.075 Uiso 1 1 calc GR . . . .
H47B H 0.066151 0.888949 -0.000691 0.075 Uiso 1 1 calc GR . . . .
H47C H 0.042996 0.797108 0.068335 0.075 Uiso 1 1 calc GR . . . .
C28 C 0.7219(3) 0.9418(3) 0.10871(17) 0.0427(9) Uani 1 1 d . . . . .
H28 H 0.779213 0.979854 0.077379 0.051 Uiso 1 1 calc R . . . .
C14 C -0.1540(3) 1.0889(3) 0.4168(2) 0.0479(9) Uani 1 1 d . . . . .
H14A H -0.105555 1.150472 0.403133 0.072 Uiso 1 1 calc GR . . . .
H14B H -0.180715 1.081982 0.466990 0.072 Uiso 1 1 calc GR . . . .
H14C H -0.230802 1.117655 0.393931 0.072 Uiso 1 1 calc GR . . . .
C38 C 0.7023(4) 0.7573(4) 0.51528(17) 0.0466(9) Uani 1 1 d . . . . .
H38A H 0.628462 0.730594 0.540798 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.701766 0.834986 0.531980 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.783029 0.689497 0.522424 0.070 Uiso 1 1 calc GR . . . .
O1 O 1.000000 0.500000 0.000000 0.145(2) Uani 1 2 d DS TU P . .
C50 C 1.0510(7) 0.4882(7) 0.1223(4) 0.122(2) Uani 1 1 d D U . . .
H50A H 1.125324 0.448196 0.146867 0.183 Uiso 0.492(9) 1 calc R . . A 1
H50B H 1.024805 0.580893 0.122257 0.183 Uiso 0.492(9) 1 calc R . . A 1
H50C H 0.978791 0.456815 0.145540 0.183 Uiso 0.492(9) 1 calc R . . A 1
H50D H 1.003456 0.518646 0.166472 0.183 Uiso 0.508(9) 1 calc R . . A 2
H50E H 1.085694 0.394996 0.128333 0.183 Uiso 0.508(9) 1 calc R . . A 2
H50F H 1.122522 0.524388 0.106549 0.183 Uiso 0.508(9) 1 calc R . . A 2
C49 C 1.0850(10) 0.4583(10) 0.0552(6) 0.084(3) Uani 0.492(9) 1 d D U . A 1
H49A H 1.116262 0.364001 0.058771 0.101 Uiso 0.492(9) 1 calc R . . A 1
H49B H 1.161759 0.486683 0.035749 0.101 Uiso 0.492(9) 1 calc R . . A 1
C49A C 0.9635(10) 0.5279(10) 0.0709(5) 0.084(3) Uani 0.508(9) 1 d D U . A 2
H49C H 0.890616 0.493695 0.090712 0.101 Uiso 0.508(9) 1 calc R . . A 2
H49D H 0.927082 0.621817 0.069142 0.101 Uiso 0.508(9) 1 calc R . . 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
In1 Br2 2.4473(4) . ?
In1 Br1 2.4538(4) . ?
In1 N3 2.210(2) . ?
In1 N1 2.200(2) . ?
N3 N2 1.304(3) . ?
N3 C25 1.419(3) . ?
N1 N2 1.304(3) . ?
N1 C1 1.413(3) . ?
C40 C41 1.401(4) . ?
C40 C45 1.395(4) . ?
C40 C30 1.496(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.506(4) . ?
C1 C2 1.405(4) . ?
C1 C6 1.410(4) . ?
C45 C44 1.391(4) . ?
C45 C48 1.507(4) . ?
C2 C7 1.491(4) . ?
C2 C3 1.394(4) . ?
C8 C9 1.377(4) . ?
C8 C7 1.400(4) . ?
C8 C13 1.518(4) . ?
C25 C30 1.404(4) . ?
C25 C26 1.405(4) . ?
C6 C16 1.499(4) . ?
C6 C5 1.393(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.385(4) . ?
C43 C42 1.378(4) . ?
C43 C47 1.511(4) . ?
C42 H42 0.9500 . ?
C17 C18 1.395(4) . ?
C17 C16 1.398(4) . ?
C17 C22 1.503(4) . ?
C30 C29 1.392(4) . ?
C31 C26 1.492(4) . ?
C31 C36 1.406(4) . ?
C31 C32 1.400(4) . ?
C26 C27 1.393(4) . ?
C36 C35 1.389(4) . ?
C36 C39 1.509(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C32 C33 1.388(4) . ?
C32 C37 1.501(4) . ?
C34 C35 1.372(4) . ?
C34 C33 1.385(4) . ?
C34 C38 1.518(4) . ?
C16 C21 1.407(4) . ?
C12 C7 1.411(4) . ?
C12 C11 1.392(4) . ?
C12 C15 1.503(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 C11 1.376(4) . ?
C10 C14 1.508(4) . ?
C35 H35 0.9500 . ?
C19 C20 1.384(4) . ?
C19 C23 1.518(4) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.370(4) . ?
C33 H33 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C21 C20 1.387(4) . ?
C21 C24 1.507(4) . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.384(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.385(5) . ?
C4 H4 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.375(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C28 H28 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1 C49 1.505(10) . ?
O1 C49 1.505(10) 2_765 ?
O1 C49A 1.445(10) 2_765 ?
O1 C49A 1.445(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C50 C49 1.378(10) . ?
C50 C49A 1.464(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 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
Br2 In1 Br1 115.339(15) . . ?
N3 In1 Br2 127.00(6) . . ?
N3 In1 Br1 109.19(6) . . ?
N1 In1 Br2 108.35(6) . . ?
N1 In1 Br1 129.36(6) . . ?
N1 In1 N3 56.94(8) . . ?
N2 N3 In1 97.57(15) . . ?
N2 N3 C25 121.0(2) . . ?
C25 N3 In1 140.90(18) . . ?
N2 N1 In1 98.07(15) . . ?
N2 N1 C1 123.0(2) . . ?
C1 N1 In1 138.52(17) . . ?
N3 N2 N1 107.4(2) . . ?
C41 C40 C30 118.6(3) . . ?
C45 C40 C41 120.2(3) . . ?
C45 C40 C30 121.1(3) . . ?
C40 C41 C46 121.7(3) . . ?
C42 C41 C40 118.9(3) . . ?
C42 C41 C46 119.4(3) . . ?
C2 C1 N1 114.3(2) . . ?
C2 C1 C6 120.9(2) . . ?
C6 C1 N1 124.6(2) . . ?
C40 C45 C48 120.1(3) . . ?
C44 C45 C40 118.8(3) . . ?
C44 C45 C48 121.2(3) . . ?
C1 C2 C7 122.1(2) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C7 118.7(2) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 C13 120.2(3) . . ?
C7 C8 C13 120.2(3) . . ?
C30 C25 N3 123.3(2) . . ?
C30 C25 C26 121.0(2) . . ?
C26 C25 N3 115.4(2) . . ?
C1 C6 C16 125.7(2) . . ?
C5 C6 C1 117.0(3) . . ?
C5 C6 C16 117.2(2) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 122.0(3) . . ?
C43 C44 H44 119.0 . . ?
C44 C43 C47 121.0(3) . . ?
C42 C43 C44 118.3(3) . . ?
C42 C43 C47 120.7(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C22 119.3(3) . . ?
C16 C17 C22 121.8(3) . . ?
C25 C30 C40 122.9(2) . . ?
C29 C30 C40 118.7(3) . . ?
C29 C30 C25 118.2(3) . . ?
C36 C31 C26 120.2(3) . . ?
C32 C31 C26 120.0(2) . . ?
C32 C31 C36 119.8(3) . . ?
C25 C26 C31 121.3(2) . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 C31 120.1(3) . . ?
C31 C36 C39 120.3(3) . . ?
C35 C36 C31 118.7(3) . . ?
C35 C36 C39 121.0(3) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 H18 118.7 . . ?
C31 C32 C37 121.4(3) . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 C37 119.6(3) . . ?
C35 C34 C33 118.2(3) . . ?
C35 C34 C38 121.0(3) . . ?
C33 C34 C38 120.8(3) . . ?
C17 C16 C6 120.3(2) . . ?
C17 C16 C21 119.6(3) . . ?
C21 C16 C6 119.6(3) . . ?
C7 C12 C15 121.7(3) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 C15 119.6(3) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C14 120.3(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C14 121.6(3) . . ?
C8 C7 C2 119.5(2) . . ?
C8 C7 C12 119.5(3) . . ?
C12 C7 C2 120.6(2) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.4(3) . . ?
C34 C35 H35 118.8 . . ?
C18 C19 C20 117.6(3) . . ?
C18 C19 C23 120.6(3) . . ?
C20 C19 C23 121.7(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 H33 119.0 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C21 C24 121.5(3) . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C24 119.5(3) . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.6 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 O1 C49 180.0(5) . 2_765 ?
C49A O1 C49A 180.0 . 2_765 ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49A C50 H50D 109.5 . . ?
C49A C50 H50E 109.5 . . ?
C49A C50 H50F 109.5 . . ?
O1 C49 H49A 105.6 . . ?
O1 C49 H49B 105.6 . . ?
C50 C49 O1 126.9(8) . . ?
C50 C49 H49A 105.6 . . ?
C50 C49 H49B 105.6 . . ?
H49A C49 H49B 106.1 . . ?
O1 C49A C50 124.9(8) . . ?
O1 C49A H49C 106.1 . . ?
O1 C49A H49D 106.1 . . ?
C50 C49A H49C 106.1 . . ?
C50 C49A H49D 106.1 . . ?
H49C C49A H49D 106.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 N3 N2 N1 0.0(2) . . . . ?
In1 N3 C25 C30 -126.5(3) . . . . ?
In1 N3 C25 C26 47.2(4) . . . . ?
In1 N1 N2 N3 0.0(2) . . . . ?
In1 N1 C1 C2 40.4(3) . . . . ?
In1 N1 C1 C6 -134.6(2) . . . . ?
N3 C25 C30 C40 2.5(4) . . . . ?
N3 C25 C30 C29 176.9(3) . . . . ?
N3 C25 C26 C31 2.1(4) . . . . ?
N3 C25 C26 C27 -176.2(3) . . . . ?
N1 C1 C2 C7 5.9(4) . . . . ?
N1 C1 C2 C3 -176.9(2) . . . . ?
N1 C1 C6 C16 0.9(4) . . . . ?
N1 C1 C6 C5 177.5(2) . . . . ?
N2 N3 C25 C30 42.5(4) . . . . ?
N2 N3 C25 C26 -143.8(3) . . . . ?
N2 N1 C1 C2 -148.7(2) . . . . ?
N2 N1 C1 C6 36.3(4) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C40 C45 C44 C43 2.2(4) . . . . ?
C40 C30 C29 C28 172.6(3) . . . . ?
C41 C40 C45 C44 -3.6(4) . . . . ?
C41 C40 C45 C48 177.1(3) . . . . ?
C41 C40 C30 C25 87.4(3) . . . . ?
C41 C40 C30 C29 -87.0(4) . . . . ?
C1 N1 N2 N3 -173.9(2) . . . . ?
C1 C2 C7 C8 76.2(3) . . . . ?
C1 C2 C7 C12 -111.4(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C16 C17 67.7(4) . . . . ?
C1 C6 C16 C21 -120.8(3) . . . . ?
C1 C6 C5 C4 -2.0(4) . . . . ?
C45 C40 C41 C42 2.5(4) . . . . ?
C45 C40 C41 C46 -178.9(3) . . . . ?
C45 C40 C30 C25 -96.1(3) . . . . ?
C45 C40 C30 C29 89.5(4) . . . . ?
C45 C44 C43 C42 0.3(4) . . . . ?
C45 C44 C43 C47 -177.5(3) . . . . ?
C2 C1 C6 C16 -173.8(2) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C8 C9 C10 C14 178.6(3) . . . . ?
C25 N3 N2 N1 -173.0(2) . . . . ?
C25 C30 C29 C28 -2.1(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C6 C1 C2 C7 -178.9(2) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
C6 C16 C21 C20 -171.0(3) . . . . ?
C6 C16 C21 C24 8.3(4) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C44 C43 C42 C41 -1.4(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C17 C18 C19 C23 -177.5(3) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
C17 C16 C21 C24 179.8(3) . . . . ?
C30 C40 C41 C42 179.0(2) . . . . ?
C30 C40 C41 C46 -2.5(4) . . . . ?
C30 C40 C45 C44 -180.0(3) . . . . ?
C30 C40 C45 C48 0.7(4) . . . . ?
C30 C25 C26 C31 175.9(3) . . . . ?
C30 C25 C26 C27 -2.3(4) . . . . ?
C30 C29 C28 C27 -0.5(5) . . . . ?
C31 C26 C27 C28 -178.7(3) . . . . ?
C31 C36 C35 C34 -0.4(4) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C26 C25 C30 C40 -170.9(3) . . . . ?
C26 C25 C30 C29 3.5(4) . . . . ?
C26 C31 C36 C35 179.1(3) . . . . ?
C26 C31 C36 C39 1.1(4) . . . . ?
C26 C31 C32 C33 -179.5(3) . . . . ?
C26 C31 C32 C37 -1.8(4) . . . . ?
C26 C27 C28 C29 1.8(5) . . . . ?
C36 C31 C26 C25 78.8(4) . . . . ?
C36 C31 C26 C27 -103.0(3) . . . . ?
C36 C31 C32 C33 -2.0(4) . . . . ?
C36 C31 C32 C37 175.7(3) . . . . ?
C18 C17 C16 C6 172.3(2) . . . . ?
C18 C17 C16 C21 0.8(4) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C32 C31 C26 C25 -103.7(3) . . . . ?
C32 C31 C26 C27 74.5(4) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
C32 C31 C36 C39 -176.4(3) . . . . ?
C16 C6 C5 C4 175.0(3) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C16 C21 C20 C19 -1.2(5) . . . . ?
C9 C8 C7 C2 172.7(3) . . . . ?
C9 C8 C7 C12 0.2(4) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C7 C2 C3 C4 176.9(3) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C7 C12 C11 C10 1.1(4) . . . . ?
C35 C34 C33 C32 0.0(5) . . . . ?
C11 C12 C7 C2 -173.7(3) . . . . ?
C11 C12 C7 C8 -1.3(4) . . . . ?
C3 C2 C7 C8 -101.0(3) . . . . ?
C3 C2 C7 C12 71.4(3) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C39 C36 C35 C34 177.6(3) . . . . ?
C5 C6 C16 C17 -109.0(3) . . . . ?
C5 C6 C16 C21 62.5(3) . . . . ?
C46 C41 C42 C43 -178.6(3) . . . . ?
C48 C45 C44 C43 -178.5(3) . . . . ?
C22 C17 C18 C19 176.0(3) . . . . ?
C22 C17 C16 C6 -5.3(4) . . . . ?
C22 C17 C16 C21 -176.8(3) . . . . ?
C24 C21 C20 C19 179.5(3) . . . . ?
C13 C8 C9 C10 179.0(3) . . . . ?
C13 C8 C7 C2 -5.2(4) . . . . ?
C13 C8 C7 C12 -177.7(3) . . . . ?
C15 C12 C7 C2 2.0(4) . . . . ?
C15 C12 C7 C8 174.5(3) . . . . ?
C15 C12 C11 C10 -174.7(3) . . . . ?
C37 C32 C33 C34 -176.6(3) . . . . ?
C23 C19 C20 C21 178.9(3) . . . . ?
C47 C43 C42 C41 176.3(3) . . . . ?
C14 C10 C11 C12 -179.7(3) . . . . ?
C38 C34 C35 C36 177.8(3) . . . . ?
C38 C34 C33 C32 -178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1896487'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[GeH(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H51 Ge N3, 0.5(C7 H8)'
_chemical_formula_sum            'C51.50 H55 Ge N3'
_chemical_formula_weight         788.57
_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'
Ge Ge 0.1547 1.8001 '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                   10.4270(12)
_cell_length_b                   11.3856(13)
_cell_length_c                   20.013(2)
_cell_angle_alpha                104.001(3)
_cell_angle_beta                 93.794(3)
_cell_angle_gamma                110.694(3)
_cell_volume                     2126.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4924
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.102
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0594 before and 0.0518 after correction. The Ratio of minimum to maximum transmission is 0.9208. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36335
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4916
_reflns_number_total             7829
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7829
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.011
_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)+(0.0689P)²+3.5398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C49 \\sim C55: within 1.7A
with sigma of 0.03 and sigma for terminal atoms of 0.06
3. Rigid body (RIGU) restrains
 C55, C49, C54, C50, C53, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Ge1(0.5) Ge1A(0.5) C49(0.5) C54(0.5) H54(0.5) C53(0.5) H53(0.5)
 C52(0.5) H52(0.5) C51(0.5) H51(0.5) C50(0.5) H50(0.5) C55(0.5) H55A(0.5)
 H55B(0.5) H55C(0.5) H1A(0.5) H1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4), C18(H18), C20(H20), C29(H29), C44(H44), C11(H11),
 C33(H33), C27(H27), C42(H42), C9(H9), C28(H28), C35(H35), C54(H54), C53(H53),
 C52(H52), C51(H51), C50(H50)
5.b Fitted hexagon refined as free rotating group:
 C49(C54,C53,C52,C51,C50)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C39(H39A,H39B,H39C), C24(H24A,H24B,H24C), C46(H46A,H46B,
 H46C), C37(H37A,H37B,H37C), C48(H48A,H48B,H48C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C38(H38A,H38B,H38C), C55(H55A,H55B,H55C)
;
_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
Ge1 Ge 0.3463(7) 0.5710(7) 0.6430(4) 0.0414(10) Uani 0.5 1 d . . P A 1
N3 N 0.3381(3) 0.4743(3) 0.71664(15) 0.0180(7) Uani 1 1 d . . . . .
N1 N 0.2158(3) 0.5815(3) 0.71361(15) 0.0179(7) Uani 1 1 d . . . . .
N2 N 0.2539(3) 0.5174(3) 0.75158(15) 0.0183(7) Uani 1 1 d . . . . .
C16 C -0.0292(4) 0.4359(3) 0.77469(19) 0.0182(8) Uani 1 1 d . . . . .
C1 C 0.1078(4) 0.6266(3) 0.72828(17) 0.0164(8) Uani 1 1 d . . . . .
C2 C 0.1178(4) 0.7399(3) 0.70905(18) 0.0182(8) Uani 1 1 d . . . . .
C5 C -0.1085(4) 0.6133(4) 0.76585(19) 0.0218(8) Uani 1 1 d . . . . .
H5 H -0.186818 0.570798 0.785080 0.026 Uiso 1 1 calc R . . . .
C25 C 0.4242(4) 0.4220(3) 0.74695(19) 0.0189(8) Uani 1 1 d . . . . .
C31 C 0.4353(4) 0.5470(4) 0.87349(19) 0.0234(9) Uani 1 1 d . . . . .
C21 C -0.0598(4) 0.3189(4) 0.7228(2) 0.0218(8) Uani 1 1 d . . . . .
C6 C -0.0076(4) 0.5606(3) 0.75657(18) 0.0179(8) Uani 1 1 d . . . . .
C17 C -0.0257(4) 0.4365(4) 0.84517(19) 0.0214(8) Uani 1 1 d . . . . .
C3 C 0.0143(4) 0.7885(4) 0.71989(19) 0.0234(9) Uani 1 1 d . . . . .
H3 H 0.021309 0.865976 0.707778 0.028 Uiso 1 1 calc R . . . .
C26 C 0.4718(4) 0.4554(4) 0.81867(19) 0.0222(9) Uani 1 1 d . . . . .
C4 C -0.0989(4) 0.7262(4) 0.7480(2) 0.0256(9) Uani 1 1 d . . . . .
H4 H -0.169537 0.760282 0.755120 0.031 Uiso 1 1 calc R . . . .
C18 C -0.0504(4) 0.3194(4) 0.8617(2) 0.0257(9) Uani 1 1 d . . . . .
H18 H -0.045889 0.319965 0.909399 0.031 Uiso 1 1 calc R . . . .
C45 C 0.2769(4) 0.2009(4) 0.5971(2) 0.0249(9) Uani 1 1 d . . . . .
C30 C 0.4676(4) 0.3380(4) 0.6983(2) 0.0220(8) Uani 1 1 d . . . . .
C19 C -0.0811(4) 0.2026(4) 0.8111(2) 0.0279(9) Uani 1 1 d . . . . .
C8 C 0.3616(4) 0.8956(4) 0.71859(19) 0.0227(9) Uani 1 1 d . . . . .
C40 C 0.4102(4) 0.2982(4) 0.62228(19) 0.0212(8) Uani 1 1 d . . . . .
C20 C -0.0853(4) 0.2041(4) 0.7420(2) 0.0256(9) Uani 1 1 d . . . . .
H20 H -0.106314 0.124333 0.706596 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3516(4) 0.4999(4) 0.9208(2) 0.0261(9) Uani 1 1 d . . . . .
C36 C 0.4911(4) 0.6820(4) 0.88075(19) 0.0255(9) Uani 1 1 d . . . . .
C7 C 0.2370(4) 0.8051(3) 0.67584(19) 0.0187(8) Uani 1 1 d . . . . .
C29 C 0.5610(4) 0.2903(4) 0.7227(2) 0.0259(9) Uani 1 1 d . . . . .
H29 H 0.593272 0.235712 0.690256 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4879(4) 0.3565(4) 0.5761(2) 0.0235(9) Uani 1 1 d . . . . .
C12 C 0.2242(4) 0.7799(4) 0.60356(19) 0.0220(8) Uani 1 1 d . . . . .
C44 C 0.2231(4) 0.1674(4) 0.5268(2) 0.0307(10) Uani 1 1 d . . . . .
H44 H 0.132292 0.102051 0.509761 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3358(4) 0.8463(4) 0.5748(2) 0.0282(9) Uani 1 1 d . . . . .
H11 H 0.327151 0.829258 0.525524 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0034(4) 0.5599(4) 0.9026(2) 0.0296(10) Uani 1 1 d . . . . .
H22A H 0.083374 0.630896 0.895729 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.024102 0.545671 0.947818 0.044 Uiso 1 1 calc GR . . . .
H22C H -0.078215 0.583607 0.901798 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.3233(4) 0.5878(4) 0.9728(2) 0.0309(10) Uani 1 1 d . . . . .
H33 H 0.265499 0.555282 1.004305 0.037 Uiso 1 1 calc R . . . .
C27 C 0.5628(4) 0.4009(4) 0.8398(2) 0.0273(9) Uani 1 1 d . . . . .
H27 H 0.594708 0.419997 0.888285 0.033 Uiso 1 1 calc R . . . .
C42 C 0.4297(4) 0.3199(4) 0.5065(2) 0.0275(9) Uani 1 1 d . . . . .
H42 H 0.482349 0.360448 0.475519 0.033 Uiso 1 1 calc R . . . .
C9 C 0.4705(4) 0.9582(4) 0.6875(2) 0.0273(9) Uani 1 1 d . . . . .
H9 H 0.555658 1.018155 0.716460 0.033 Uiso 1 1 calc R . . . .
C28 C 0.6075(4) 0.3206(4) 0.7927(2) 0.0309(10) Uani 1 1 d . . . . .
H28 H 0.670492 0.286136 0.808619 0.037 Uiso 1 1 calc R . . . .
C39 C 0.5839(4) 0.7363(4) 0.8318(2) 0.0347(10) Uani 1 1 d . . . . .
H39A H 0.649176 0.692157 0.823594 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.635880 0.830497 0.852769 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.526960 0.721710 0.787386 0.052 Uiso 1 1 calc GR . . . .
C35 C 0.4602(4) 0.7659(4) 0.9341(2) 0.0303(10) Uani 1 1 d . . . . .
H35 H 0.498054 0.857223 0.938799 0.036 Uiso 1 1 calc R . . . .
C24 C -0.0637(4) 0.3136(4) 0.6467(2) 0.0277(9) Uani 1 1 d . . . . .
H24A H -0.105577 0.373367 0.636507 0.042 Uiso 1 1 calc GR . . . .
H24B H -0.119294 0.224137 0.617905 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.031139 0.339912 0.636248 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.6342(4) 0.4577(4) 0.6010(2) 0.0341(10) Uani 1 1 d . . . . .
H46A H 0.634073 0.529861 0.639317 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.669239 0.491391 0.562344 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.694308 0.417346 0.617416 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.3761(4) 0.7213(4) 0.9808(2) 0.0318(10) Uani 1 1 d . . . . .
C37 C 0.2925(4) 0.3561(4) 0.9152(2) 0.0370(11) Uani 1 1 d . . . . .
H37A H 0.253185 0.305811 0.866417 0.055 Uiso 1 1 calc GR . . . .
H37B H 0.219318 0.338370 0.944028 0.055 Uiso 1 1 calc GR . . . .
H37C H 0.366402 0.330312 0.931612 0.055 Uiso 1 1 calc GR . . . .
C48 C 0.1947(4) 0.1325(4) 0.6453(2) 0.0346(10) Uani 1 1 d . . . . .
H48A H 0.246281 0.088427 0.665311 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.104672 0.067655 0.619003 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.179746 0.196984 0.682988 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.2965(4) 0.2256(4) 0.4804(2) 0.0300(10) Uani 1 1 d . . . . .
C10 C 0.4598(4) 0.9369(4) 0.6165(2) 0.0278(9) Uani 1 1 d . . . . .
C14 C 0.5773(4) 1.0129(4) 0.5847(2) 0.0385(11) Uani 1 1 d . . . . .
H14A H 0.582894 0.955814 0.540637 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.665078 1.044707 0.617033 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.560356 1.087546 0.575857 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.0908(4) 0.6832(4) 0.5556(2) 0.0344(10) Uani 1 1 d . . . . .
H15A H 0.048996 0.609522 0.574800 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.111369 0.650860 0.509245 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.025677 0.726705 0.551854 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.3764(5) 0.9269(4) 0.7967(2) 0.0388(11) Uani 1 1 d . . . . .
H13A H 0.317160 0.974486 0.813195 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.473561 0.981340 0.817603 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.348075 0.845453 0.810256 0.058 Uiso 1 1 calc GR . . . .
C23 C -0.1086(5) 0.0757(4) 0.8298(3) 0.0453(12) Uani 1 1 d . . . . .
H23A H -0.099058 0.092889 0.880685 0.068 Uiso 1 1 calc GR . . . .
H23B H -0.041420 0.038349 0.812701 0.068 Uiso 1 1 calc GR . . . .
H23C H -0.203066 0.013694 0.808204 0.068 Uiso 1 1 calc GR . . . .
C47 C 0.2360(5) 0.1886(5) 0.4044(2) 0.0438(12) Uani 1 1 d . . . . .
H47A H 0.164837 0.099538 0.390549 0.066 Uiso 1 1 calc GR . . . .
H47B H 0.309843 0.192272 0.376129 0.066 Uiso 1 1 calc GR . . . .
H47C H 0.193863 0.249883 0.396926 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.3435(5) 0.8142(5) 1.0374(2) 0.0490(13) Uani 1 1 d . . . . .
H38A H 0.256338 0.820879 1.020987 0.073 Uiso 1 1 calc GR . . . .
H38B H 0.418985 0.900760 1.049649 0.073 Uiso 1 1 calc GR . . . .
H38C H 0.333693 0.781815 1.078697 0.073 Uiso 1 1 calc GR . . . .
Ge1A Ge 0.3126(7) 0.5386(7) 0.6316(4) 0.0410(10) Uani 0.5 1 d . . P A 2
C49 C 0.9291(6) 0.9995(9) 1.0254(5) 0.052(3) Uani 0.5 1 d . U P B -1
C54 C 0.9243(9) 0.8978(7) 0.9692(4) 0.067(4) Uani 0.5 1 d G U P B -1
H54 H 0.842567 0.820293 0.953480 0.081 Uiso 0.5 1 calc R . P B -1
C53 C 1.0392(12) 0.9094(9) 0.9359(4) 0.084(4) Uani 0.5 1 d G U P B -1
H53 H 1.035970 0.839850 0.897466 0.101 Uiso 0.5 1 calc R . P B -1
C52 C 1.1588(9) 1.0227(11) 0.9589(5) 0.074(4) Uani 0.5 1 d G U P B -1
H52 H 1.237350 1.030680 0.936114 0.089 Uiso 0.5 1 calc R . P B -1
C51 C 1.1636(6) 1.1245(8) 1.0151(4) 0.050(3) Uani 0.5 1 d G U P B -1
H51 H 1.245327 1.201956 1.030777 0.060 Uiso 0.5 1 calc R . P B -1
C50 C 1.0487(8) 1.1129(7) 1.0484(3) 0.036(3) Uani 0.5 1 d G U P B -1
H50 H 1.051924 1.182400 1.086792 0.043 Uiso 0.5 1 calc R . P B -1
C55 C 0.8106(17) 0.985(2) 1.0629(11) 0.120(7) Uani 0.5 1 d . U P B -1
H55A H 0.727029 0.914619 1.033189 0.180 Uiso 0.5 1 calc GR . P B -1
H55B H 0.795576 1.067091 1.074684 0.180 Uiso 0.5 1 calc GR . P B -1
H55C H 0.830077 0.962740 1.105853 0.180 Uiso 0.5 1 calc GR . P B -1
H1A H 0.205(9) 0.436(9) 0.562(5) 0.06(3) Uiso 0.5 1 d . . P C 2
H1 H 0.473(9) 0.707(9) 0.666(5) 0.06(3) Uiso 0.5 1 d . . P D 1


_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
Ge1 N3 2.031(9) . ?
Ge1 N1 2.037(9) . ?
Ge1 H1 1.58(10) . ?
N3 N2 1.312(4) . ?
N3 C25 1.418(4) . ?
N3 Ge1A 2.046(9) . ?
N1 N2 1.304(4) . ?
N1 C1 1.413(4) . ?
N1 Ge1A 2.033(9) . ?
C16 C21 1.393(5) . ?
C16 C6 1.493(5) . ?
C16 C17 1.407(5) . ?
C1 C2 1.405(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.495(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C5 C4 1.388(5) . ?
C25 C26 1.400(5) . ?
C25 C30 1.407(5) . ?
C31 C26 1.489(5) . ?
C31 C32 1.403(5) . ?
C31 C36 1.404(5) . ?
C21 C20 1.391(5) . ?
C21 C24 1.507(5) . ?
C17 C18 1.391(5) . ?
C17 C22 1.503(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C26 C27 1.399(5) . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.379(6) . ?
C45 C40 1.401(5) . ?
C45 C44 1.388(6) . ?
C45 C48 1.508(5) . ?
C30 C40 1.494(5) . ?
C30 C29 1.385(5) . ?
C19 C20 1.386(6) . ?
C19 C23 1.514(5) . ?
C8 C7 1.401(5) . ?
C8 C9 1.385(5) . ?
C8 C13 1.501(5) . ?
C40 C41 1.403(5) . ?
C20 H20 0.9500 . ?
C32 C33 1.385(6) . ?
C32 C37 1.505(6) . ?
C36 C39 1.507(5) . ?
C36 C35 1.388(6) . ?
C7 C12 1.393(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.370(6) . ?
C41 C42 1.382(5) . ?
C41 C46 1.511(5) . ?
C12 C11 1.391(5) . ?
C12 C15 1.516(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(6) . ?
C28 H28 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.388(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C34 C38 1.498(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C43 C47 1.506(6) . ?
C10 C14 1.509(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Ge1A H1A 1.62(9) . ?
C49 C54 1.3900 . ?
C49 C50 1.3900 . ?
C49 C55 1.468(16) . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ge1 N1 60.9(3) . . ?
N3 Ge1 H1 111(3) . . ?
N1 Ge1 H1 106(3) . . ?
N2 N3 Ge1 97.3(3) . . ?
N2 N3 C25 121.6(3) . . ?
N2 N3 Ge1A 97.1(3) . . ?
C25 N3 Ge1 136.6(3) . . ?
C25 N3 Ge1A 140.5(3) . . ?
N2 N1 Ge1 97.3(3) . . ?
N2 N1 C1 121.2(3) . . ?
N2 N1 Ge1A 98.0(3) . . ?
C1 N1 Ge1 141.4(3) . . ?
C1 N1 Ge1A 138.5(3) . . ?
N1 N2 N3 103.9(3) . . ?
C21 C16 C6 121.1(3) . . ?
C21 C16 C17 119.9(3) . . ?
C17 C16 C6 118.9(3) . . ?
C2 C1 N1 115.5(3) . . ?
C2 C1 C6 120.9(3) . . ?
C6 C1 N1 123.6(3) . . ?
C1 C2 C7 120.4(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 120.5(3) . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C26 C25 N3 124.3(3) . . ?
C26 C25 C30 121.1(3) . . ?
C30 C25 N3 114.4(3) . . ?
C32 C31 C26 120.2(3) . . ?
C32 C31 C36 119.5(4) . . ?
C36 C31 C26 120.1(3) . . ?
C16 C21 C24 121.8(3) . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C24 119.1(3) . . ?
C1 C6 C16 124.0(3) . . ?
C5 C6 C16 118.6(3) . . ?
C5 C6 C1 117.4(3) . . ?
C16 C17 C22 121.7(3) . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 C22 119.4(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C25 C26 C31 124.8(3) . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 C31 118.0(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C40 C45 C48 120.5(4) . . ?
C44 C45 C40 118.7(4) . . ?
C44 C45 C48 120.7(4) . . ?
C25 C30 C40 120.3(3) . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 C40 121.0(3) . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C23 121.5(4) . . ?
C20 C19 C23 120.4(4) . . ?
C7 C8 C13 120.9(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 120.4(4) . . ?
C45 C40 C30 119.2(3) . . ?
C45 C40 C41 119.8(3) . . ?
C41 C40 C30 121.0(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C31 C32 C37 120.8(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 C37 120.1(4) . . ?
C31 C36 C39 121.0(4) . . ?
C35 C36 C31 119.1(4) . . ?
C35 C36 C39 119.9(4) . . ?
C8 C7 C2 119.1(3) . . ?
C12 C7 C2 120.9(3) . . ?
C12 C7 C8 120.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H29 119.5 . . ?
C40 C41 C46 121.2(3) . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 C46 119.5(3) . . ?
C7 C12 C15 121.5(3) . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 C15 119.3(3) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 C45 122.5(4) . . ?
C43 C44 H44 118.7 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.2 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(4) . . ?
C28 C27 H27 119.0 . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.0(4) . . ?
C43 C42 H42 119.0 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.8 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C35 H35 118.8 . . ?
C36 C35 C34 122.3(4) . . ?
C34 C35 H35 118.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C33 C34 C35 117.4(4) . . ?
C33 C34 C38 121.5(4) . . ?
C35 C34 C38 121.1(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C43 C42 117.6(4) . . ?
C44 C43 C47 121.8(4) . . ?
C42 C43 C47 120.6(4) . . ?
C11 C10 C14 120.8(4) . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 C14 121.1(4) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 Ge1A H1A 119(3) . . ?
N1 Ge1A N3 60.7(3) . . ?
N1 Ge1A H1A 113(3) . . ?
C54 C49 C50 120.0 . . ?
C54 C49 C55 120.1(12) . . ?
C50 C49 C55 119.8(12) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1896490'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[GaH2(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 Ga N3, 0.5(C7 H8)'
_chemical_formula_sum            'C51.50 H56 Ga N3'
_chemical_formula_weight         786.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.4624(5)
_cell_length_b                   11.3645(5)
_cell_length_c                   20.0930(8)
_cell_angle_alpha                103.836(2)
_cell_angle_beta                 94.296(2)
_cell_angle_gamma                110.472(2)
_cell_volume                     2139.96(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.058
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1189 before and 0.0497 after correction. The Ratio of minimum to maximum transmission is 0.9176. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_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       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_min         2.437
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7272
_reflns_number_total             9324
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9324
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.051
_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)+(0.0397P)²+1.0745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C49-C51 \\sim C49-C55
 with sigma of 0.04
3. Restrained planarity
 C49, C50, C55, C54, C53, C52, C51
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C55 \\sim C54 \\sim C53 \\sim C52 \\sim C51: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C49, C50, C55, C54, C53, C52, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5) C55(0.5) H55(0.5)
 C54(0.5) H54(0.5) C53(0.5) H53(0.5) C52(0.5) H52(0.5) C51(0.5) H51(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11), C4(H4), C29(H29), C33(H33), C28(H28), C9(H9), C3(H3),
 C20(H20), C44(H44), C27(H27), C5(H5), C35(H35), C42(H42), C55(H55), C54(H54),
 C53(H53), C52(H52), C51(H51)
7.b Fitted hexagon refined as free rotating group:
 C50(C55,C54,C53,C52,C51)
7.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C13(H13A,H13B,H13C), C38(H38A,
 H38B,H38C), C37(H37A,H37B,H37C), C23(H23A,H23B,H23C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C)
;
_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 0.82245(3) 0.55463(2) 0.63804(2) 0.02439(8) Uani 1 1 d . . . . .
N1 N 0.70920(17) 0.58192(15) 0.71380(8) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.83420(17) 0.47581(16) 0.71819(8) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.74943(16) 0.51848(15) 0.75207(8) 0.0163(3) Uani 1 1 d . . . . .
C18 C 0.4474(2) 0.3188(2) 0.86163(11) 0.0246(5) Uani 1 1 d . . . . .
H18 H 0.452537 0.319033 0.909061 0.029 Uiso 1 1 calc R . . . .
C36 C 0.7750(2) 0.2009(2) 0.59958(11) 0.0233(5) Uani 1 1 d . . . . .
C26 C 0.9642(2) 0.34007(19) 0.70098(11) 0.0205(4) Uani 1 1 d . . . . .
C34 C 0.7958(2) 0.2223(2) 0.48284(11) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.6109(2) 0.73991(19) 0.70918(10) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.9526(2) 0.9386(2) 0.61839(11) 0.0249(5) Uani 1 1 d . . . . .
C39 C 0.6921(2) 0.1330(2) 0.64732(13) 0.0322(5) Uani 1 1 d . . . . .
H39A H 0.603388 0.066910 0.620481 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.675239 0.197523 0.683831 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.744016 0.090397 0.668648 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.9675(2) 0.4572(2) 0.82068(11) 0.0219(5) Uani 1 1 d . . . . .
C11 C 0.9643(2) 0.9594(2) 0.68959(11) 0.0245(5) Uani 1 1 d . . . . .
H11 H 1.049385 1.018609 0.718709 0.029 Uiso 1 1 calc R . . . .
C15 C 0.8700(3) 0.9272(2) 0.79784(11) 0.0360(6) Uani 1 1 d . . . . .
H15A H 0.967430 0.978918 0.818811 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.838943 0.845566 0.811247 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.813513 0.977513 0.814261 0.054 Uiso 1 1 calc GR . . . .
C32 C 0.9856(2) 0.3570(2) 0.57910(11) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.4880(2) 0.56185(19) 0.75726(10) 0.0172(4) Uani 1 1 d . . . . .
C4 C 0.3961(2) 0.7273(2) 0.74885(11) 0.0237(5) Uani 1 1 d . . . . .
H4 H 0.326101 0.761969 0.756260 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7164(2) 0.7819(2) 0.60458(10) 0.0215(4) Uani 1 1 d . . . . .
C29 C 1.0593(2) 0.4040(2) 0.84259(12) 0.0276(5) Uani 1 1 d . . . . .
H29 H 1.090961 0.423646 0.891021 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4672(2) 0.43661(19) 0.77535(10) 0.0171(4) Uani 1 1 d . . . . .
C33 C 0.9280(2) 0.3175(2) 0.50893(11) 0.0252(5) Uani 1 1 d . . . . .
H33 H 0.980514 0.356668 0.477905 0.030 Uiso 1 1 calc R . . . .
C7 C 0.7302(2) 0.80682(19) 0.67700(10) 0.0180(4) Uani 1 1 d . . . . .
C28 C 1.1056(2) 0.3238(2) 0.79610(12) 0.0290(5) Uani 1 1 d . . . . .
H28 H 1.169194 0.290116 0.812384 0.035 Uiso 1 1 calc R . . . .
C31 C 0.9078(2) 0.29974(19) 0.62509(11) 0.0200(4) Uani 1 1 d . . . . .
C12 C 0.8548(2) 0.8958(2) 0.71983(11) 0.0226(5) Uani 1 1 d . . . . .
C45 C 0.9863(2) 0.6843(2) 0.88193(11) 0.0249(5) Uani 1 1 d . . . . .
C9 C 0.8282(2) 0.8487(2) 0.57659(11) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.819255 0.832487 0.527510 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4373(2) 0.3195(2) 0.72317(11) 0.0200(4) Uani 1 1 d . . . . .
C19 C 0.4167(2) 0.2019(2) 0.81057(12) 0.0278(5) Uani 1 1 d . . . . .
C40 C 0.9308(2) 0.5496(2) 0.87504(10) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.6019(2) 0.62686(19) 0.72908(9) 0.0161(4) Uani 1 1 d . . . . .
C24 C 0.4327(2) 0.3148(2) 0.64735(11) 0.0270(5) Uani 1 1 d . . . . .
H24A H 0.526463 0.336111 0.636435 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.395870 0.378577 0.637845 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.372788 0.226727 0.618498 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.3866(2) 0.6146(2) 0.76645(10) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.308688 0.571869 0.785361 0.026 Uiso 1 1 calc R . . . .
C20 C 0.4123(2) 0.2043(2) 0.74215(12) 0.0256(5) Uani 1 1 d . . . . .
H20 H 0.391544 0.124758 0.706758 0.031 Uiso 1 1 calc R . . . .
C14 C 1.0698(2) 1.0150(2) 0.58735(13) 0.0337(6) Uani 1 1 d . . . . .
H14A H 1.049511 1.086044 0.575342 0.051 Uiso 1 1 calc GR . . . .
H14B H 1.079992 0.956642 0.545296 0.051 Uiso 1 1 calc GR . . . .
H14C H 1.156030 1.052010 0.621262 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.4709(2) 0.4360(2) 0.84513(11) 0.0210(4) Uani 1 1 d . . . . .
C44 C 0.9556(2) 0.7687(2) 0.93461(11) 0.0304(5) Uani 1 1 d . . . . .
H44 H 0.992654 0.859923 0.938994 0.037 Uiso 1 1 calc R . . . .
C27 C 1.0584(2) 0.2932(2) 0.72577(12) 0.0263(5) Uani 1 1 d . . . . .
H27 H 1.091068 0.238981 0.693681 0.032 Uiso 1 1 calc R . . . .
C25 C 0.9190(2) 0.42359(19) 0.74892(10) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.5000(3) 0.5600(2) 0.90278(11) 0.0288(5) Uani 1 1 d . . . . .
H22A H 0.579276 0.631184 0.896040 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.521294 0.545602 0.947798 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.418437 0.583510 0.901867 0.043 Uiso 1 1 calc GR . . . .
C48 C 1.0787(3) 0.7385(2) 0.83333(12) 0.0337(6) Uani 1 1 d . . . . .
H48A H 1.143317 0.693735 0.825191 0.051 Uiso 1 1 calc GR . . . .
H48B H 1.130929 0.832562 0.854298 0.051 Uiso 1 1 calc GR . . . .
H48C H 1.021745 0.724363 0.788961 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.5083(2) 0.7896(2) 0.72028(11) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.515009 0.867203 0.708208 0.026 Uiso 1 1 calc R . . . .
C43 C 0.8724(2) 0.7239(2) 0.98127(11) 0.0315(5) Uani 1 1 d . . . . .
C13 C 0.5831(2) 0.6867(2) 0.55657(11) 0.0305(5) Uani 1 1 d . . . . .
H13A H 0.518609 0.730996 0.553238 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.541454 0.612382 0.575135 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.603037 0.655118 0.510241 0.046 Uiso 1 1 calc GR . . . .
C35 C 0.7218(2) 0.1648(2) 0.52915(12) 0.0267(5) Uani 1 1 d . . . . .
H35 H 0.631856 0.098581 0.511948 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7352(3) 0.1830(2) 0.40673(12) 0.0364(6) Uani 1 1 d . . . . .
H38A H 0.660638 0.096085 0.394137 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.807606 0.180581 0.378800 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.697927 0.246826 0.397741 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.8478(2) 0.5019(2) 0.92188(11) 0.0255(5) Uani 1 1 d . . . . .
C42 C 0.8207(2) 0.5903(2) 0.97384(11) 0.0299(5) Uani 1 1 d . . . . .
H42 H 0.764654 0.558178 1.005604 0.036 Uiso 1 1 calc R . . . .
C37 C 1.1304(2) 0.4598(2) 0.60471(12) 0.0310(5) Uani 1 1 d . . . . .
H37A H 1.166213 0.491940 0.566048 0.046 Uiso 1 1 calc GR . . . .
H37B H 1.190755 0.421325 0.623043 0.046 Uiso 1 1 calc GR . . . .
H37C H 1.128297 0.532810 0.641627 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.3908(3) 0.0755(2) 0.82968(15) 0.0448(7) Uani 1 1 d . . . . .
H23A H 0.302984 0.008532 0.802368 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.386176 0.090419 0.879382 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.466515 0.045806 0.819675 0.067 Uiso 1 1 calc GR . . . .
C46 C 0.7897(3) 0.3583(2) 0.91711(13) 0.0363(6) Uani 1 1 d . . . . .
H46A H 0.863839 0.333140 0.933960 0.054 Uiso 1 1 calc GR . . . .
H46B H 0.750325 0.307241 0.868550 0.054 Uiso 1 1 calc GR . . . .
H46C H 0.717136 0.341112 0.945709 0.054 Uiso 1 1 calc GR . . . .
C47 C 0.8399(3) 0.8175(3) 1.03764(13) 0.0470(7) Uani 1 1 d . . . . .
H47A H 0.756513 0.828941 1.019914 0.071 Uiso 1 1 calc GR . . . .
H47B H 0.917982 0.902307 1.052144 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.824134 0.782167 1.077592 0.071 Uiso 1 1 calc GR . . . .
H H 0.960(2) 0.666(2) 0.6483(11) 0.026(6) Uiso 1 1 d . . . . .
HA H 0.731(2) 0.467(2) 0.5724(12) 0.036(7) Uiso 1 1 d . . . . .
C49 C 0.6884(10) 1.0192(12) 0.9415(6) 0.130(5) Uani 0.5 1 d D U P A -1
H49A H 0.701055 0.935672 0.928779 0.195 Uiso 0.5 1 calc GR . P A -1
H49B H 0.771584 1.086671 0.972738 0.195 Uiso 0.5 1 calc GR . P A -1
H49C H 0.672622 1.044944 0.899420 0.195 Uiso 0.5 1 calc GR . P A -1
C50 C 0.5679(4) 1.0045(5) 0.9771(3) 0.0538(15) Uani 0.5 1 d . U P A -1
C55 C 0.4510(5) 0.8894(4) 0.95229(19) 0.0379(17) Uani 0.5 1 d DG U P A -1
H55 H 0.450326 0.822113 0.913528 0.045 Uiso 0.5 1 calc R . P A -1
C54 C 0.3350(4) 0.8729(4) 0.9842(2) 0.0491(15) Uani 0.5 1 d G U P A -1
H54 H 0.255139 0.794295 0.967218 0.059 Uiso 0.5 1 calc R . P A -1
C53 C 0.3360(5) 0.9714(6) 1.0409(2) 0.072(3) Uani 0.5 1 d G U P A -1
H53 H 0.256773 0.960117 1.062699 0.087 Uiso 0.5 1 calc R . P A -1
C52 C 0.4529(7) 1.0864(5) 1.0657(2) 0.084(3) Uani 0.5 1 d G U P A -1
H52 H 0.453595 1.153757 1.104491 0.100 Uiso 0.5 1 calc R . P A -1
C51 C 0.5689(5) 1.1030(4) 1.0338(3) 0.066(3) Uani 0.5 1 d DG U P A -1
H51 H 0.648784 1.181578 1.050803 0.080 Uiso 0.5 1 calc R . P A -1


_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 N1 2.0295(16) . ?
Ga1 N3 2.0368(16) . ?
Ga1 H 1.50(2) . ?
Ga1 HA 1.47(2) . ?
N1 N2 1.311(2) . ?
N1 C1 1.411(2) . ?
N3 N2 1.311(2) . ?
N3 C25 1.408(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C18 C17 1.392(3) . ?
C36 C39 1.509(3) . ?
C36 C31 1.408(3) . ?
C36 C35 1.388(3) . ?
C26 C31 1.492(3) . ?
C26 C27 1.387(3) . ?
C26 C25 1.413(3) . ?
C34 C33 1.389(3) . ?
C34 C35 1.392(3) . ?
C34 C38 1.507(3) . ?
C6 C7 1.499(3) . ?
C6 C1 1.409(3) . ?
C6 C5 1.386(3) . ?
C10 C11 1.382(3) . ?
C10 C9 1.392(3) . ?
C10 C14 1.508(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 C29 1.397(3) . ?
C30 C40 1.496(3) . ?
C30 C25 1.405(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.505(3) . ?
C32 C33 1.391(3) . ?
C32 C31 1.404(3) . ?
C32 C37 1.511(3) . ?
C2 C16 1.499(3) . ?
C2 C1 1.405(3) . ?
C2 C3 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(3) . ?
C4 C5 1.387(3) . ?
C8 C7 1.400(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.513(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(3) . ?
C16 C21 1.400(3) . ?
C16 C17 1.401(3) . ?
C33 H33 0.9500 . ?
C7 C12 1.399(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.379(3) . ?
C45 C40 1.402(3) . ?
C45 C44 1.387(3) . ?
C45 C48 1.510(3) . ?
C9 H9 0.9500 . ?
C21 C24 1.508(3) . ?
C21 C20 1.394(3) . ?
C19 C20 1.379(3) . ?
C19 C23 1.513(3) . ?
C40 C41 1.404(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C22 1.512(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.392(3) . ?
C27 H27 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C5 H5 0.9500 . ?
C43 C42 1.388(3) . ?
C43 C47 1.504(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C35 H35 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.386(3) . ?
C41 C46 1.504(3) . ?
C42 H42 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.474(11) . ?
C50 C55 1.3900 . ?
C50 C51 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?

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
N1 Ga1 N3 61.40(6) . . ?
N1 Ga1 H 114.2(8) . . ?
N1 Ga1 HA 110.3(9) . . ?
N3 Ga1 H 106.0(8) . . ?
N3 Ga1 HA 117.5(9) . . ?
H Ga1 HA 128.5(12) . . ?
N2 N1 Ga1 97.12(11) . . ?
N2 N1 C1 120.85(16) . . ?
C1 N1 Ga1 141.30(13) . . ?
N2 N3 Ga1 96.76(11) . . ?
N2 N3 C25 121.65(16) . . ?
C25 N3 Ga1 139.68(13) . . ?
N1 N2 N3 104.72(15) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.7(2) . . ?
C17 C18 H18 119.2 . . ?
C31 C36 C39 120.98(19) . . ?
C35 C36 C39 120.2(2) . . ?
C35 C36 C31 118.83(19) . . ?
C27 C26 C31 120.64(19) . . ?
C27 C26 C25 119.01(19) . . ?
C25 C26 C31 120.32(17) . . ?
C33 C34 C35 117.9(2) . . ?
C33 C34 C38 120.8(2) . . ?
C35 C34 C38 121.3(2) . . ?
C1 C6 C7 120.76(17) . . ?
C5 C6 C7 120.08(17) . . ?
C5 C6 C1 119.16(18) . . ?
C11 C10 C9 118.11(19) . . ?
C11 C10 C14 120.7(2) . . ?
C9 C10 C14 121.2(2) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C30 C40 117.80(18) . . ?
C29 C30 C25 117.87(19) . . ?
C25 C30 C40 124.31(18) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 C37 119.89(19) . . ?
C31 C32 C37 121.02(19) . . ?
C1 C2 C16 123.58(17) . . ?
C3 C2 C16 118.49(18) . . ?
C3 C2 C1 117.89(18) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.59(19) . . ?
C5 C4 H4 120.2 . . ?
C7 C8 C13 121.74(19) . . ?
C9 C8 C7 118.66(19) . . ?
C9 C8 C13 119.60(18) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.1(2) . . ?
C28 C29 H29 118.9 . . ?
C21 C16 C2 120.78(17) . . ?
C21 C16 C17 119.82(18) . . ?
C17 C16 C2 119.32(18) . . ?
C34 C33 C32 122.0(2) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C8 C7 C6 120.24(18) . . ?
C12 C7 C6 119.56(17) . . ?
C12 C7 C8 120.19(19) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(2) . . ?
C27 C28 H28 120.4 . . ?
C36 C31 C26 118.90(18) . . ?
C32 C31 C36 119.95(19) . . ?
C32 C31 C26 121.14(19) . . ?
C11 C12 C15 119.8(2) . . ?
C11 C12 C7 119.21(19) . . ?
C7 C12 C15 120.95(19) . . ?
C40 C45 C48 121.2(2) . . ?
C44 C45 C40 119.1(2) . . ?
C44 C45 C48 119.8(2) . . ?
C10 C9 C8 122.00(19) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C16 C21 C24 121.96(18) . . ?
C20 C21 C16 118.82(19) . . ?
C20 C21 C24 119.22(19) . . ?
C18 C19 C23 120.7(2) . . ?
C20 C19 C18 118.18(19) . . ?
C20 C19 C23 121.1(2) . . ?
C45 C40 C30 120.04(18) . . ?
C45 C40 C41 120.1(2) . . ?
C41 C40 C30 119.74(19) . . ?
C6 C1 N1 114.80(17) . . ?
C2 C1 N1 124.33(17) . . ?
C2 C1 C6 120.73(18) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.90(19) . . ?
C4 C3 H3 119.0 . . ?
C21 C20 H20 118.9 . . ?
C19 C20 C21 122.3(2) . . ?
C19 C20 H20 118.9 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C17 C16 119.26(19) . . ?
C18 C17 C22 119.39(19) . . ?
C16 C17 C22 121.35(18) . . ?
C45 C44 H44 119.0 . . ?
C45 C44 C43 122.0(2) . . ?
C43 C44 H44 119.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.4 . . ?
N3 C25 C26 114.54(17) . . ?
C30 C25 N3 124.80(18) . . ?
C30 C25 C26 120.44(18) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C6 C5 C4 120.68(19) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C44 C43 C47 121.0(2) . . ?
C42 C43 C44 117.6(2) . . ?
C42 C43 C47 121.4(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C35 C34 122.2(2) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C41 C46 121.5(2) . . ?
C42 C41 C40 118.6(2) . . ?
C42 C41 C46 119.9(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 C43 122.6(2) . . ?
C41 C42 H42 118.7 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C55 C50 C49 118.5(7) . . ?
C55 C50 C51 120.0 . . ?
C51 C50 C49 121.5(7) . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 N2 N3 -0.93(15) . . . . ?
Ga1 N1 C1 C6 -41.3(3) . . . . ?
Ga1 N1 C1 C2 134.26(19) . . . . ?
Ga1 N3 N2 N1 0.92(15) . . . . ?
Ga1 N3 C25 C26 -42.2(3) . . . . ?
Ga1 N3 C25 C30 132.5(2) . . . . ?
N2 N1 C1 C6 151.14(17) . . . . ?
N2 N1 C1 C2 -33.3(3) . . . . ?
N2 N3 C25 C26 157.77(17) . . . . ?
N2 N3 C25 C30 -27.5(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C6 C7 C12 C11 -178.86(18) . . . . ?
C6 C7 C12 C15 -1.1(3) . . . . ?
C10 C11 C12 C15 -176.7(2) . . . . ?
C10 C11 C12 C7 1.1(3) . . . . ?
C39 C36 C31 C26 -2.0(3) . . . . ?
C39 C36 C31 C32 176.88(19) . . . . ?
C39 C36 C35 C34 -178.4(2) . . . . ?
C30 C29 C28 C27 -1.0(3) . . . . ?
C30 C40 C41 C42 176.96(19) . . . . ?
C30 C40 C41 C46 -2.4(3) . . . . ?
C11 C10 C9 C8 1.0(3) . . . . ?
C2 C16 C21 C24 3.6(3) . . . . ?
C2 C16 C21 C20 -176.97(18) . . . . ?
C2 C16 C17 C18 178.05(18) . . . . ?
C2 C16 C17 C22 -2.1(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C8 C7 C12 C15 178.0(2) . . . . ?
C29 C30 C40 C45 105.9(2) . . . . ?
C29 C30 C40 C41 -70.0(3) . . . . ?
C29 C30 C25 N3 -175.32(19) . . . . ?
C29 C30 C25 C26 -0.9(3) . . . . ?
C29 C28 C27 C26 -0.8(3) . . . . ?
C16 C2 C1 N1 0.7(3) . . . . ?
C16 C2 C1 C6 176.00(18) . . . . ?
C16 C2 C3 C4 -177.86(19) . . . . ?
C16 C21 C20 C19 -0.3(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C33 C32 C31 C36 1.9(3) . . . . ?
C33 C32 C31 C26 -179.18(18) . . . . ?
C7 C6 C1 N1 -2.3(3) . . . . ?
C7 C6 C1 C2 -178.03(18) . . . . ?
C7 C6 C5 C4 178.82(19) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C31 C36 C35 C34 0.5(3) . . . . ?
C31 C26 C27 C28 -176.4(2) . . . . ?
C31 C26 C25 N3 -7.8(3) . . . . ?
C31 C26 C25 C30 177.26(19) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C45 C40 C41 C42 1.0(3) . . . . ?
C45 C40 C41 C46 -178.4(2) . . . . ?
C45 C44 C43 C42 0.5(3) . . . . ?
C45 C44 C43 C47 -179.6(2) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C9 C8 C7 C6 178.20(18) . . . . ?
C9 C8 C7 C12 -0.9(3) . . . . ?
C21 C16 C17 C18 1.3(3) . . . . ?
C21 C16 C17 C22 -178.80(19) . . . . ?
C19 C18 C17 C16 -1.8(3) . . . . ?
C19 C18 C17 C22 178.3(2) . . . . ?
C40 C30 C29 C28 -176.3(2) . . . . ?
C40 C30 C25 N3 2.7(3) . . . . ?
C40 C30 C25 C26 177.07(19) . . . . ?
C40 C45 C44 C43 0.5(3) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C1 N1 N2 N3 171.28(16) . . . . ?
C1 C6 C7 C8 97.7(2) . . . . ?
C1 C6 C7 C12 -83.2(2) . . . . ?
C1 C6 C5 C4 -1.8(3) . . . . ?
C1 C2 C16 C21 -68.5(3) . . . . ?
C1 C2 C16 C17 114.8(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C24 C21 C20 C19 179.1(2) . . . . ?
C3 C2 C16 C21 109.1(2) . . . . ?
C3 C2 C16 C17 -67.6(3) . . . . ?
C3 C2 C1 N1 -176.93(18) . . . . ?
C3 C2 C1 C6 -1.6(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C14 C10 C11 C12 176.1(2) . . . . ?
C14 C10 C9 C8 -176.8(2) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C17 C18 C19 C23 -179.7(2) . . . . ?
C17 C16 C21 C24 -179.73(19) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C44 C45 C40 C30 -177.23(19) . . . . ?
C44 C45 C40 C41 -1.3(3) . . . . ?
C44 C43 C42 C41 -0.8(3) . . . . ?
C27 C26 C31 C36 100.1(2) . . . . ?
C27 C26 C31 C32 -78.8(3) . . . . ?
C27 C26 C25 N3 174.13(18) . . . . ?
C27 C26 C25 C30 -0.8(3) . . . . ?
C25 N3 N2 N1 168.05(17) . . . . ?
C25 C26 C31 C36 -77.9(2) . . . . ?
C25 C26 C31 C32 103.2(2) . . . . ?
C25 C26 C27 C28 1.7(3) . . . . ?
C25 C30 C29 C28 1.9(3) . . . . ?
C25 C30 C40 C45 -72.0(3) . . . . ?
C25 C30 C40 C41 112.0(2) . . . . ?
C48 C45 C40 C30 2.5(3) . . . . ?
C48 C45 C40 C41 178.5(2) . . . . ?
C48 C45 C44 C43 -179.2(2) . . . . ?
C5 C6 C7 C8 -82.9(2) . . . . ?
C5 C6 C7 C12 96.2(2) . . . . ?
C5 C6 C1 N1 178.29(17) . . . . ?
C5 C6 C1 C2 2.6(3) . . . . ?
C5 C4 C3 C2 0.9(3) . . . . ?
C13 C8 C7 C6 -0.7(3) . . . . ?
C13 C8 C7 C12 -179.78(19) . . . . ?
C13 C8 C9 C10 179.2(2) . . . . ?
C35 C36 C31 C26 179.09(18) . . . . ?
C35 C36 C31 C32 -2.0(3) . . . . ?
C35 C34 C33 C32 -1.0(3) . . . . ?
C38 C34 C33 C32 179.0(2) . . . . ?
C38 C34 C35 C36 -179.1(2) . . . . ?
C37 C32 C33 C34 179.3(2) . . . . ?
C37 C32 C31 C36 -177.75(19) . . . . ?
C37 C32 C31 C26 1.1(3) . . . . ?
C23 C19 C20 C21 -179.2(2) . . . . ?
C46 C41 C42 C43 179.4(2) . . . . ?
C47 C43 C42 C41 179.3(2) . . . . ?
C49 C50 C55 C54 -179.3(6) . . . . ?
C49 C50 C51 C52 179.3(6) . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1896485'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[InMe2(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H56 In N3'
_chemical_formula_sum            'C50 H56 In N3'
_chemical_formula_weight         813.79
_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 0.0033 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'
In In -0.7276 1.3100 '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/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                   10.5238(4)
_cell_length_b                   15.7425(5)
_cell_length_c                   51.9642(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.140(2)
_cell_angle_gamma                90
_cell_volume                     8596.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1797 before and 0.0623 after correction. The Ratio of minimum to maximum transmission is 0.7928. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            69214
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.513
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13338
_reflns_number_total             18840
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         18840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.022
_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)+(0.0328P)²+3.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C29(H29), C27(H27), C42(H42), C5(H5), C18(H18), C35(H35), C28(H28),
 C11(H11), C4(H4), C3(H3), C44(H44), C20(H20), C33(H33), C77(H77), C70(H70),
 C78(H78), C55(H55), C68(H68), C79(H79), C85(H85), C59(H59), C92(H92), C94(H94),
  C53(H53), C61(H61), C54(H54), C83(H83)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C48(H48A,H48B,H48C), C15(H15A,H15B,
 H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C39(H39A,H39B,H39C),
 C14(H14A,H14B,H14C), C47(H47A,H47B,H47C), C38(H38A,H38B,H38C), C74(H74A,H74B,
 H74C), C72(H72A,H72B,H72C), C100(H10A,H10B,H10C), C99(H99A,H99B,H99C),
 C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C96(H96A,H96B,H96C), C65(H65A,H65B,
 H65C), C87(H87A,H87B,H87C), C63(H63A,H63B,H63C), C89(H89A,H89B,H89C), C73(H73A,
 H73B,H73C), C64(H64A,H64B,H64C), C88(H88A,H88B,H88C)
;
_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
In1 In 0.75442(2) 0.84080(2) 0.02489(2) 0.02706(7) Uani 1 1 d . . . . .
N2 N 0.8847(2) 0.74989(14) 0.06423(5) 0.0204(6) Uani 1 1 d . . . . .
N1 N 0.8831(2) 0.83245(14) 0.06195(5) 0.0201(5) Uani 1 1 d . . . . .
N3 N 0.8131(2) 0.71870(14) 0.04521(5) 0.0210(6) Uani 1 1 d . . . . .
C31 C 0.7902(3) 0.64247(18) -0.00377(6) 0.0271(7) Uani 1 1 d . . . . .
C2 C 0.9228(3) 0.96127(18) 0.08506(6) 0.0240(7) Uani 1 1 d . . . . .
C9 C 0.5644(3) 0.97992(19) 0.08401(7) 0.0312(8) Uani 1 1 d . . . . .
H9 H 0.496433 0.959016 0.093518 0.037 Uiso 1 1 calc R . . . .
C1 C 0.9684(3) 0.88112(17) 0.07800(6) 0.0212(7) Uani 1 1 d . . . . .
C7 C 0.7894(3) 0.98745(18) 0.07745(6) 0.0246(7) Uani 1 1 d . . . . .
C25 C 0.7850(3) 0.63102(18) 0.04497(6) 0.0237(7) Uani 1 1 d . . . . .
C30 C 0.7639(3) 0.58239(19) 0.06714(7) 0.0284(8) Uani 1 1 d . . . . .
C26 C 0.7687(3) 0.59429(18) 0.02040(6) 0.0264(7) Uani 1 1 d . . . . .
C6 C 1.0935(3) 0.85661(18) 0.08537(6) 0.0245(7) Uani 1 1 d . . . . .
C12 C 0.7643(3) 1.04275(19) 0.05671(7) 0.0291(8) Uani 1 1 d . . . . .
C8 C 0.6884(3) 0.95562(18) 0.09117(6) 0.0257(7) Uani 1 1 d . . . . .
C21 C 1.1659(3) 0.70905(19) 0.09629(7) 0.0281(8) Uani 1 1 d . . . . .
C16 C 1.1537(3) 0.77412(18) 0.07787(6) 0.0238(7) Uani 1 1 d . . . . .
C29 C 0.7332(3) 0.4968(2) 0.06371(7) 0.0359(9) Uani 1 1 d . . . . .
H29 H 0.720784 0.462771 0.078451 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7365(3) 0.50851(19) 0.01801(7) 0.0325(8) Uani 1 1 d . . . . .
H27 H 0.725722 0.483648 0.001378 0.039 Uiso 1 1 calc R . . . .
C24 C 1.1107(4) 0.7189(2) 0.12219(7) 0.0413(9) Uani 1 1 d . . . . .
H24A H 1.123807 0.666355 0.132096 0.062 Uiso 1 1 calc GR . . . .
H24B H 1.019325 0.730635 0.119855 0.062 Uiso 1 1 calc GR . . . .
H24C H 1.152918 0.766091 0.131499 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.7145(3) 0.8961(2) 0.11363(7) 0.0335(8) Uani 1 1 d . . . . .
H13A H 0.633819 0.879313 0.120704 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.767810 0.924959 0.126993 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.758766 0.845520 0.107764 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.8391(4) 0.6004(2) 0.13887(8) 0.0429(10) Uani 1 1 d . . . . .
H42 H 0.899850 0.578681 0.151365 0.052 Uiso 1 1 calc R . . . .
C5 C 1.1689(3) 0.9128(2) 0.10025(7) 0.0328(8) Uani 1 1 d . . . . .
H5 H 1.253351 0.896739 0.105550 0.039 Uiso 1 1 calc R . . . .
C18 C 1.2672(3) 0.6890(2) 0.04830(7) 0.0307(8) Uani 1 1 d . . . . .
H18 H 1.301856 0.682223 0.031921 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7111(4) 0.7031(2) -0.04409(8) 0.0473(11) Uani 1 1 d . . . . .
H35 H 0.641279 0.720797 -0.055166 0.057 Uiso 1 1 calc R . . . .
C32 C 0.9142(3) 0.65464(19) -0.01138(7) 0.0299(8) Uani 1 1 d . . . . .
C48 C 0.5742(3) 0.7086(2) 0.08301(7) 0.0381(9) Uani 1 1 d . . . . .
H48A H 0.496764 0.724177 0.091553 0.057 Uiso 1 1 calc GR . . . .
H48B H 0.552725 0.668461 0.069034 0.057 Uiso 1 1 calc GR . . . .
H48C H 0.612284 0.759748 0.075905 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.7203(4) 0.4597(2) 0.03952(7) 0.0388(9) Uani 1 1 d . . . . .
H28 H 0.700459 0.401070 0.037814 0.047 Uiso 1 1 calc R . . . .
C17 C 1.2047(3) 0.7649(2) 0.05388(6) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.8697(4) 1.0803(2) 0.04193(8) 0.0421(9) Uani 1 1 d . . . . .
H15A H 0.834793 1.101748 0.025304 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.933599 1.036568 0.039023 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.909511 1.127180 0.051839 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.6379(3) 1.06520(19) 0.04992(7) 0.0343(8) Uani 1 1 d . . . . .
H11 H 0.620720 1.102658 0.035825 0.041 Uiso 1 1 calc R . . . .
C40 C 0.7642(3) 0.61416(18) 0.09426(6) 0.0277(8) Uani 1 1 d . . . . .
C10 C 0.5375(3) 1.0339(2) 0.06333(7) 0.0342(8) Uani 1 1 d . . . . .
C22 C 1.1930(4) 0.8339(2) 0.03377(7) 0.0387(9) Uani 1 1 d . . . . .
H22A H 1.105822 0.835041 0.026130 0.058 Uiso 1 1 calc GR . . . .
H22B H 1.252376 0.822515 0.020288 0.058 Uiso 1 1 calc GR . . . .
H22C H 1.213333 0.888865 0.041811 0.058 Uiso 1 1 calc GR . . . .
C4 C 1.1239(3) 0.9913(2) 0.10750(7) 0.0354(9) Uani 1 1 d . . . . .
H4 H 1.176659 1.028334 0.117797 0.042 Uiso 1 1 calc R . . . .
C23 C 1.3451(4) 0.5409(2) 0.05959(8) 0.0499(11) Uani 1 1 d . . . . .
H23A H 1.401748 0.523275 0.074217 0.075 Uiso 1 1 calc GR . . . .
H23B H 1.394852 0.549169 0.044393 0.075 Uiso 1 1 calc GR . . . .
H23C H 1.280807 0.496791 0.055965 0.075 Uiso 1 1 calc GR . . . .
C49 C 0.8724(4) 0.8919(2) -0.00356(7) 0.0412(9) Uani 1 1 d . . . . .
H49A H 0.826919 0.937830 -0.012890 0.062 Uiso 1 1 calc GR . . . .
H49B H 0.893306 0.847093 -0.015704 0.062 Uiso 1 1 calc GR . . . .
H49C H 0.950938 0.914323 0.004880 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.6868(3) 0.66731(19) -0.02026(7) 0.0348(9) Uani 1 1 d . . . . .
C45 C 0.6673(3) 0.66813(19) 0.10220(7) 0.0296(8) Uani 1 1 d . . . . .
C3 C 1.0021(3) 1.0154(2) 0.09970(7) 0.0324(8) Uani 1 1 d . . . . .
H3 H 0.971818 1.069806 0.104389 0.039 Uiso 1 1 calc R . . . .
C50 C 0.5513(3) 0.8519(2) 0.02508(7) 0.0373(9) Uani 1 1 d . . . . .
H50A H 0.522479 0.898232 0.013583 0.056 Uiso 1 1 calc GR . . . .
H50B H 0.526829 0.864134 0.042630 0.056 Uiso 1 1 calc GR . . . .
H50C H 0.511873 0.798559 0.019127 0.056 Uiso 1 1 calc GR . . . .
C37 C 1.0262(3) 0.6303(2) 0.00615(8) 0.0406(9) Uani 1 1 d . . . . .
H37A H 1.105059 0.641346 -0.002484 0.061 Uiso 1 1 calc GR . . . .
H37B H 1.021114 0.569781 0.010377 0.061 Uiso 1 1 calc GR . . . .
H37C H 1.025756 0.663907 0.022024 0.061 Uiso 1 1 calc GR . . . .
C41 C 0.8513(3) 0.5795(2) 0.11305(7) 0.0343(9) Uani 1 1 d . . . . .
C44 C 0.6586(4) 0.6845(2) 0.12821(7) 0.0374(9) Uani 1 1 d . . . . .
H44 H 0.591958 0.720243 0.133424 0.045 Uiso 1 1 calc R . . . .
C46 C 0.9569(4) 0.5219(2) 0.10535(8) 0.0468(10) Uani 1 1 d . . . . .
H46A H 1.026552 0.523314 0.118664 0.070 Uiso 1 1 calc GR . . . .
H46B H 0.988321 0.541284 0.088931 0.070 Uiso 1 1 calc GR . . . .
H46C H 0.924707 0.463759 0.103435 0.070 Uiso 1 1 calc GR . . . .
C43 C 0.7430(4) 0.6510(2) 0.14700(7) 0.0414(10) Uani 1 1 d . . . . .
C20 C 1.2296(3) 0.6350(2) 0.08982(7) 0.0337(8) Uani 1 1 d . . . . .
H20 H 1.238982 0.590781 0.102212 0.040 Uiso 1 1 calc R . . . .
C33 C 0.9328(4) 0.6898(2) -0.03547(7) 0.0422(9) Uani 1 1 d . . . . .
H33 H 1.017263 0.697499 -0.040639 0.051 Uiso 1 1 calc R . . . .
C39 C 0.5521(4) 0.6521(2) -0.01286(9) 0.0547(12) Uani 1 1 d . . . . .
H39A H 0.494728 0.691768 -0.022261 0.082 Uiso 1 1 calc GR . . . .
H39B H 0.546792 0.661037 0.005720 0.082 Uiso 1 1 calc GR . . . .
H39C H 0.527155 0.593655 -0.017213 0.082 Uiso 1 1 calc GR . . . .
C19 C 1.2795(3) 0.6238(2) 0.06611(7) 0.0344(9) Uani 1 1 d . . . . .
C14 C 0.4016(4) 1.0581(2) 0.05522(8) 0.0495(11) Uani 1 1 d . . . . .
H14A H 0.346256 1.046260 0.069363 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.372935 1.024979 0.040031 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.397690 1.118821 0.051037 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.8323(5) 0.7138(2) -0.05208(7) 0.0475(11) Uani 1 1 d . . . . .
C47 C 0.7275(5) 0.6685(3) 0.17527(8) 0.0652(14) Uani 1 1 d . . . . .
H47A H 0.795132 0.639480 0.185591 0.098 Uiso 1 1 calc GR . . . .
H47B H 0.644484 0.647521 0.180114 0.098 Uiso 1 1 calc GR . . . .
H47C H 0.732971 0.729789 0.178427 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.8545(6) 0.7513(3) -0.07827(8) 0.0817(17) Uani 1 1 d . . . . .
H38A H 0.786124 0.733348 -0.090638 0.123 Uiso 1 1 calc GR . . . .
H38B H 0.936448 0.731550 -0.084059 0.123 Uiso 1 1 calc GR . . . .
H38C H 0.855184 0.813470 -0.077056 0.123 Uiso 1 1 calc GR . . . .
In2 In 0.41787(2) 0.39942(2) 0.22608(2) 0.03046(7) Uani 1 1 d . . . . .
N5 N 0.4882(2) 0.27523(14) 0.19084(5) 0.0198(5) Uani 1 1 d . . . . .
N4 N 0.5575(2) 0.30482(14) 0.21075(5) 0.0199(5) Uani 1 1 d . . . . .
C66 C 0.7334(3) 0.25642(18) 0.16742(6) 0.0198(6) Uani 1 1 d . . . . .
N6 N 0.3818(2) 0.31855(14) 0.18953(5) 0.0204(6) Uani 1 1 d . . . . .
C51 C 0.6851(3) 0.27869(17) 0.21490(6) 0.0203(7) Uani 1 1 d . . . . .
C71 C 0.7108(3) 0.33449(18) 0.15486(6) 0.0226(7) Uani 1 1 d . . . . .
C56 C 0.7664(3) 0.25362(18) 0.19576(6) 0.0230(7) Uani 1 1 d . . . . .
C67 C 0.7413(3) 0.18220(18) 0.15238(6) 0.0227(7) Uani 1 1 d . . . . .
C74 C 0.7038(3) 0.41632(18) 0.16982(7) 0.0329(8) Uani 1 1 d . . . . .
H74A H 0.715707 0.464499 0.158260 0.049 Uiso 1 1 calc GR . . . .
H74B H 0.770656 0.416868 0.183704 0.049 Uiso 1 1 calc GR . . . .
H74C H 0.620342 0.420753 0.177225 0.049 Uiso 1 1 calc GR . . . .
C77 C 0.0830(3) 0.3392(2) 0.15021(6) 0.0286(8) Uani 1 1 d . . . . .
H77 H 0.027053 0.383787 0.144725 0.034 Uiso 1 1 calc R . . . .
C62 C 0.6686(3) 0.4043(2) 0.26956(6) 0.0290(8) Uani 1 1 d . . . . .
C95 C 0.4021(3) 0.10040(18) 0.15242(6) 0.0243(7) Uani 1 1 d . . . . .
C70 C 0.6945(3) 0.33640(19) 0.12822(6) 0.0272(7) Uani 1 1 d . . . . .
H70 H 0.678875 0.389450 0.119917 0.033 Uiso 1 1 calc R . . . .
C78 C 0.0515(3) 0.2561(2) 0.14419(6) 0.0282(7) Uani 1 1 d . . . . .
H78 H -0.025846 0.243324 0.134697 0.034 Uiso 1 1 calc R . . . .
C60 C 0.5199(3) 0.3806(2) 0.30287(7) 0.0332(8) Uani 1 1 d . . . . .
C80 C 0.2475(3) 0.20757(18) 0.16627(6) 0.0212(7) Uani 1 1 d . . . . .
C81 C 0.2313(3) 0.44953(19) 0.16892(7) 0.0281(8) Uani 1 1 d . . . . .
C75 C 0.2786(3) 0.29223(18) 0.17290(6) 0.0206(7) Uani 1 1 d . . . . .
C55 C 0.8918(3) 0.2307(2) 0.20339(6) 0.0299(8) Uani 1 1 d . . . . .
H55 H 0.947716 0.213147 0.190662 0.036 Uiso 1 1 calc R . . . .
C52 C 0.7329(3) 0.28528(19) 0.24080(6) 0.0243(7) Uani 1 1 d . . . . .
C68 C 0.7229(3) 0.1872(2) 0.12579(6) 0.0272(7) Uani 1 1 d . . . . .
H68 H 0.726127 0.136606 0.115891 0.033 Uiso 1 1 calc R . . . .
C79 C 0.1341(3) 0.1919(2) 0.15215(6) 0.0234(7) Uani 1 1 d . . . . .
H79 H 0.112450 0.134916 0.147793 0.028 Uiso 1 1 calc R . . . .
C85 C 0.2052(3) 0.5844(2) 0.18984(9) 0.0456(11) Uani 1 1 d . . . . .
H85 H 0.164209 0.617873 0.202140 0.055 Uiso 1 1 calc R . . . .
C76 C 0.1957(3) 0.35813(18) 0.16423(6) 0.0251(7) Uani 1 1 d . . . . .
C72 C 0.7695(3) 0.09667(19) 0.16482(7) 0.0337(8) Uani 1 1 d . . . . .
H72A H 0.743812 0.051281 0.152723 0.051 Uiso 1 1 calc GR . . . .
H72B H 0.722127 0.091287 0.180453 0.051 Uiso 1 1 calc GR . . . .
H72C H 0.860936 0.092157 0.169324 0.051 Uiso 1 1 calc GR . . . .
C59 C 0.5091(3) 0.2965(2) 0.29503(7) 0.0320(8) Uani 1 1 d . . . . .
H59 H 0.456631 0.259153 0.304131 0.038 Uiso 1 1 calc R . . . .
C58 C 0.5725(3) 0.26524(19) 0.27435(6) 0.0272(7) Uani 1 1 d . . . . .
C93 C 0.4688(3) -0.01913(18) 0.17946(7) 0.0291(8) Uani 1 1 d . . . . .
C86 C 0.1695(3) 0.4990(2) 0.18661(8) 0.0342(9) Uani 1 1 d . . . . .
C69 C 0.7000(3) 0.2637(2) 0.11322(6) 0.0278(7) Uani 1 1 d . . . . .
C57 C 0.6543(3) 0.31927(19) 0.26153(6) 0.0236(7) Uani 1 1 d . . . . .
C90 C 0.3319(3) 0.13205(18) 0.17226(6) 0.0224(7) Uani 1 1 d . . . . .
C100 C 0.4895(4) 0.5262(2) 0.22349(8) 0.0498(11) Uani 1 1 d . . . . .
H10A H 0.418191 0.566288 0.222444 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.538240 0.531478 0.208031 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.544811 0.538763 0.238793 0.075 Uiso 1 1 calc GR . . . .
C99 C 0.2790(3) 0.3485(2) 0.25063(8) 0.0460(10) Uani 1 1 d . . . . .
H99A H 0.277666 0.382600 0.266389 0.069 Uiso 1 1 calc GR . . . .
H99B H 0.301079 0.289666 0.255101 0.069 Uiso 1 1 calc GR . . . .
H99C H 0.194783 0.350027 0.241592 0.069 Uiso 1 1 calc GR . . . .
C97 C 0.5453(4) -0.1006(2) 0.18303(8) 0.0427(10) Uani 1 1 d . . . . .
H97A H 0.635686 -0.086602 0.185977 0.064 Uiso 1 1 calc GR . . . .
H97B H 0.533512 -0.135682 0.167510 0.064 Uiso 1 1 calc GR . . . .
H97C H 0.516078 -0.131883 0.197889 0.064 Uiso 1 1 calc GR . . . .
C92 C 0.3998(3) 0.01368(19) 0.19902(7) 0.0300(8) Uani 1 1 d . . . . .
H92 H 0.400398 -0.015268 0.215071 0.036 Uiso 1 1 calc R . . . .
C82 C 0.3234(3) 0.4864(2) 0.15388(7) 0.0316(8) Uani 1 1 d . . . . .
C98 C 0.4091(3) 0.1478(2) 0.12734(7) 0.0321(8) Uani 1 1 d . . . . .
H98A H 0.324105 0.150778 0.118689 0.048 Uiso 1 1 calc GR . . . .
H98B H 0.466910 0.118053 0.116242 0.048 Uiso 1 1 calc GR . . . .
H98C H 0.440886 0.205459 0.130772 0.048 Uiso 1 1 calc GR . . . .
C96 C 0.2492(4) 0.1200(2) 0.21696(7) 0.0438(10) Uani 1 1 d . . . . .
H96A H 0.158913 0.111929 0.211922 0.066 Uiso 1 1 calc GR . . . .
H96B H 0.266019 0.180537 0.219991 0.066 Uiso 1 1 calc GR . . . .
H96C H 0.270721 0.088035 0.232780 0.066 Uiso 1 1 calc GR . . . .
C94 C 0.4694(3) 0.02499(18) 0.15633(6) 0.0266(7) Uani 1 1 d . . . . .
H94 H 0.516973 0.003095 0.142799 0.032 Uiso 1 1 calc R . . . .
C65 C 0.7629(3) 0.4621(2) 0.25727(7) 0.0416(9) Uani 1 1 d . . . . .
H65A H 0.749235 0.520821 0.262777 0.062 Uiso 1 1 calc GR . . . .
H65B H 0.750870 0.458500 0.238467 0.062 Uiso 1 1 calc GR . . . .
H65C H 0.849755 0.444571 0.262602 0.062 Uiso 1 1 calc GR . . . .
C84 C 0.2971(3) 0.6210(2) 0.17582(9) 0.0425(10) Uani 1 1 d . . . . .
C53 C 0.8576(3) 0.2613(2) 0.24743(7) 0.0332(8) Uani 1 1 d . . . . .
H53 H 0.888850 0.264522 0.264905 0.040 Uiso 1 1 calc R . . . .
C61 C 0.5997(3) 0.4334(2) 0.28970(7) 0.0312(8) Uani 1 1 d . . . . .
H61 H 0.607231 0.491330 0.294676 0.037 Uiso 1 1 calc R . . . .
C54 C 0.9361(3) 0.2329(2) 0.22899(7) 0.0358(9) Uani 1 1 d . . . . .
H54 H 1.020309 0.214854 0.233762 0.043 Uiso 1 1 calc R . . . .
C87 C 0.3870(4) 0.4356(2) 0.13355(8) 0.0444(10) Uani 1 1 d . . . . .
H87A H 0.445422 0.472351 0.124596 0.067 Uiso 1 1 calc GR . . . .
H87B H 0.322152 0.413059 0.121123 0.067 Uiso 1 1 calc GR . . . .
H87C H 0.434682 0.388472 0.141740 0.067 Uiso 1 1 calc GR . . . .
C91 C 0.3289(3) 0.0887(2) 0.19576(6) 0.0284(7) Uani 1 1 d . . . . .
C83 C 0.3554(3) 0.5716(2) 0.15767(8) 0.0426(10) Uani 1 1 d . . . . .
H83 H 0.418525 0.596366 0.147647 0.051 Uiso 1 1 calc R . . . .
C63 C 0.5573(4) 0.1741(2) 0.26563(8) 0.0433(10) Uani 1 1 d . . . . .
H63A H 0.506547 0.143045 0.277777 0.065 Uiso 1 1 calc GR . . . .
H63B H 0.641337 0.147635 0.265004 0.065 Uiso 1 1 calc GR . . . .
H63C H 0.514151 0.172602 0.248435 0.065 Uiso 1 1 calc GR . . . .
C89 C 0.0654(3) 0.4639(2) 0.20217(8) 0.0435(10) Uani 1 1 d . . . . .
H89A H -0.017478 0.481261 0.194359 0.065 Uiso 1 1 calc GR . . . .
H89B H 0.074974 0.485841 0.219819 0.065 Uiso 1 1 calc GR . . . .
H89C H 0.070622 0.401764 0.202482 0.065 Uiso 1 1 calc GR . . . .
C73 C 0.6792(4) 0.2675(2) 0.08429(7) 0.0485(11) Uani 1 1 d . . . . .
H73A H 0.760872 0.276376 0.076518 0.073 Uiso 1 1 calc GR . . . .
H73B H 0.621544 0.314515 0.079571 0.073 Uiso 1 1 calc GR . . . .
H73C H 0.641523 0.213911 0.077999 0.073 Uiso 1 1 calc GR . . . .
C64 C 0.4464(4) 0.4138(2) 0.32498(8) 0.0474(10) Uani 1 1 d . . . . .
H64A H 0.480646 0.388684 0.341162 0.071 Uiso 1 1 calc GR . . . .
H64B H 0.356463 0.398520 0.322206 0.071 Uiso 1 1 calc GR . . . .
H64C H 0.454609 0.475780 0.325888 0.071 Uiso 1 1 calc GR . . . .
C88 C 0.3399(4) 0.7119(2) 0.18064(10) 0.0641(14) Uani 1 1 d . . . . .
H88A H 0.271183 0.743962 0.188138 0.096 Uiso 1 1 calc GR . . . .
H88B H 0.360873 0.738091 0.164307 0.096 Uiso 1 1 calc GR . . . .
H88C H 0.415200 0.712278 0.192597 0.096 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N1 2.297(2) . ?
In1 N3 2.263(2) . ?
In1 C49 2.139(4) . ?
In1 C50 2.145(3) . ?
N2 N1 1.305(3) . ?
N2 N3 1.305(3) . ?
N1 C1 1.416(4) . ?
N3 C25 1.412(4) . ?
C31 C26 1.495(5) . ?
C31 C32 1.398(5) . ?
C31 C36 1.403(4) . ?
C2 C1 1.406(4) . ?
C2 C7 1.496(4) . ?
C2 C3 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(4) . ?
C9 C10 1.387(5) . ?
C1 C6 1.405(4) . ?
C7 C12 1.399(4) . ?
C7 C8 1.404(4) . ?
C25 C30 1.411(4) . ?
C25 C26 1.403(4) . ?
C30 C29 1.394(4) . ?
C30 C40 1.495(5) . ?
C26 C27 1.396(4) . ?
C6 C16 1.506(4) . ?
C6 C5 1.394(4) . ?
C12 C15 1.505(5) . ?
C12 C11 1.402(5) . ?
C8 C13 1.509(4) . ?
C21 C16 1.403(4) . ?
C21 C24 1.502(5) . ?
C21 C20 1.395(4) . ?
C16 C17 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.394(5) . ?
C42 C43 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(4) . ?
C18 C19 1.384(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(5) . ?
C35 C34 1.373(6) . ?
C32 C37 1.500(4) . ?
C32 C33 1.392(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C45 1.501(4) . ?
C28 H28 0.9500 . ?
C17 C22 1.508(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(5) . ?
C40 C45 1.407(5) . ?
C40 C41 1.411(4) . ?
C10 C14 1.518(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.376(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C19 1.524(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 C39 1.508(5) . ?
C45 C44 1.384(5) . ?
C3 H3 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.506(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C43 C47 1.512(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 C38 1.514(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
In2 N4 2.267(2) . ?
In2 N6 2.301(2) . ?
In2 C100 2.140(4) . ?
In2 C99 2.147(4) . ?
N5 N4 1.318(3) . ?
N5 N6 1.309(3) . ?
N4 C51 1.409(4) . ?
C66 C71 1.406(4) . ?
C66 C56 1.495(4) . ?
C66 C67 1.411(4) . ?
N6 C75 1.413(4) . ?
C51 C56 1.404(4) . ?
C51 C52 1.415(4) . ?
C71 C74 1.509(4) . ?
C71 C70 1.386(4) . ?
C56 C55 1.404(4) . ?
C67 C68 1.387(4) . ?
C67 C72 1.516(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C77 H77 0.9500 . ?
C77 C78 1.380(4) . ?
C77 C76 1.390(4) . ?
C62 C57 1.408(4) . ?
C62 C65 1.514(5) . ?
C62 C61 1.384(5) . ?
C95 C90 1.393(4) . ?
C95 C98 1.508(4) . ?
C95 C94 1.391(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.387(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(4) . ?
C60 C59 1.389(4) . ?
C60 C61 1.388(5) . ?
C60 C64 1.513(5) . ?
C80 C75 1.410(4) . ?
C80 C79 1.389(4) . ?
C80 C90 1.506(4) . ?
C81 C76 1.503(4) . ?
C81 C86 1.392(5) . ?
C81 C82 1.403(5) . ?
C75 C76 1.413(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.386(4) . ?
C52 C57 1.493(4) . ?
C52 C53 1.391(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(4) . ?
C79 H79 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.404(4) . ?
C85 C84 1.370(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C58 1.385(5) . ?
C58 C57 1.404(4) . ?
C58 C63 1.510(4) . ?
C93 C97 1.520(4) . ?
C93 C92 1.381(5) . ?
C93 C94 1.389(5) . ?
C86 C89 1.502(5) . ?
C69 C73 1.508(5) . ?
C90 C91 1.400(4) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C91 1.402(4) . ?
C82 C87 1.511(5) . ?
C82 C83 1.394(5) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C91 1.504(5) . ?
C94 H94 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C84 C83 1.391(6) . ?
C84 C88 1.516(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(5) . ?
C61 H61 0.9500 . ?
C54 H54 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C83 H83 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 In1 N1 55.02(8) . . ?
C49 In1 N1 105.26(12) . . ?
C49 In1 N3 119.22(12) . . ?
C49 In1 C50 126.06(14) . . ?
C50 In1 N1 122.86(12) . . ?
C50 In1 N3 108.30(12) . . ?
N1 N2 N3 107.6(2) . . ?
N2 N1 In1 97.89(16) . . ?
N2 N1 C1 118.7(2) . . ?
C1 N1 In1 142.03(18) . . ?
N2 N3 In1 99.52(16) . . ?
N2 N3 C25 119.1(2) . . ?
C25 N3 In1 140.79(19) . . ?
C32 C31 C26 119.6(3) . . ?
C32 C31 C36 119.6(3) . . ?
C36 C31 C26 120.4(3) . . ?
C1 C2 C7 120.5(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C7 120.2(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C2 C1 N1 115.2(3) . . ?
C6 C1 N1 124.5(3) . . ?
C6 C1 C2 120.2(3) . . ?
C12 C7 C2 120.7(3) . . ?
C12 C7 C8 119.8(3) . . ?
C8 C7 C2 119.5(3) . . ?
C30 C25 N3 124.4(3) . . ?
C26 C25 N3 115.2(3) . . ?
C26 C25 C30 120.1(3) . . ?
C25 C30 C40 126.6(3) . . ?
C29 C30 C25 117.7(3) . . ?
C29 C30 C40 115.6(3) . . ?
C25 C26 C31 122.6(3) . . ?
C27 C26 C31 117.6(3) . . ?
C27 C26 C25 119.8(3) . . ?
C1 C6 C16 124.6(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C16 117.1(3) . . ?
C7 C12 C15 121.6(3) . . ?
C7 C12 C11 119.2(3) . . ?
C11 C12 C15 119.2(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 120.4(3) . . ?
C7 C8 C13 120.2(3) . . ?
C16 C21 C24 120.7(3) . . ?
C20 C21 C16 118.2(3) . . ?
C20 C21 C24 121.1(3) . . ?
C21 C16 C6 118.5(3) . . ?
C17 C16 C6 120.7(3) . . ?
C17 C16 C21 120.6(3) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C43 C42 C41 122.8(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.4(3) . . ?
C31 C32 C37 120.5(3) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 C37 120.2(3) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.3 . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 C22 121.7(3) . . ?
C18 C17 C22 119.4(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.3 . . ?
C45 C40 C30 120.9(3) . . ?
C45 C40 C41 118.9(3) . . ?
C41 C40 C30 119.4(3) . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 C14 121.2(3) . . ?
C11 C10 C14 120.3(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
In1 C49 H49A 109.5 . . ?
In1 C49 H49B 109.5 . . ?
In1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C36 C39 120.5(4) . . ?
C35 C36 C31 118.7(4) . . ?
C35 C36 C39 120.7(3) . . ?
C40 C45 C48 121.3(3) . . ?
C44 C45 C48 119.6(3) . . ?
C44 C45 C40 119.1(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
In1 C50 H50A 109.5 . . ?
In1 C50 H50B 109.5 . . ?
In1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 C46 120.4(3) . . ?
C40 C41 C46 120.6(3) . . ?
C45 C44 H44 118.6 . . ?
C45 C44 C43 122.9(4) . . ?
C43 C44 H44 118.6 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C43 C44 117.3(4) . . ?
C42 C43 C47 121.7(4) . . ?
C44 C43 C47 121.0(4) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H20 118.8 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C19 C23 120.9(4) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C23 120.6(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C34 C33 118.1(4) . . ?
C35 C34 C38 120.7(4) . . ?
C33 C34 C38 121.2(5) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 In2 N6 55.06(8) . . ?
C100 In2 N4 110.67(13) . . ?
C100 In2 N6 120.45(13) . . ?
C100 In2 C99 129.72(16) . . ?
C99 In2 N4 116.04(12) . . ?
C99 In2 N6 101.36(12) . . ?
N6 N5 N4 107.0(2) . . ?
N5 N4 In2 99.56(16) . . ?
N5 N4 C51 119.9(2) . . ?
C51 N4 In2 140.20(19) . . ?
C71 C66 C56 120.5(3) . . ?
C71 C66 C67 118.7(3) . . ?
C67 C66 C56 120.2(3) . . ?
N5 N6 In2 98.24(16) . . ?
N5 N6 C75 120.4(2) . . ?
C75 N6 In2 138.9(2) . . ?
N4 C51 C52 114.2(3) . . ?
C56 C51 N4 125.9(3) . . ?
C56 C51 C52 119.7(3) . . ?
C66 C71 C74 121.3(3) . . ?
C70 C71 C66 119.4(3) . . ?
C70 C71 C74 119.3(3) . . ?
C51 C56 C66 124.9(3) . . ?
C51 C56 C55 118.2(3) . . ?
C55 C56 C66 116.7(3) . . ?
C66 C67 C72 121.0(3) . . ?
C68 C67 C66 119.7(3) . . ?
C68 C67 C72 119.3(3) . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C77 H77 119.7 . . ?
C78 C77 C76 120.6(3) . . ?
C76 C77 H77 119.7 . . ?
C57 C62 C65 120.6(3) . . ?
C61 C62 C57 119.2(3) . . ?
C61 C62 C65 120.2(3) . . ?
C90 C95 C98 121.1(3) . . ?
C94 C95 C90 118.9(3) . . ?
C94 C95 C98 120.0(3) . . ?
C71 C70 H70 118.8 . . ?
C71 C70 C69 122.4(3) . . ?
C69 C70 H70 118.8 . . ?
C77 C78 H78 120.5 . . ?
C77 C78 C79 119.1(3) . . ?
C79 C78 H78 120.5 . . ?
C59 C60 C64 121.0(3) . . ?
C61 C60 C59 117.9(3) . . ?
C61 C60 C64 121.1(3) . . ?
C75 C80 C90 124.7(3) . . ?
C79 C80 C75 118.5(3) . . ?
C79 C80 C90 116.7(3) . . ?
C86 C81 C76 121.4(3) . . ?
C86 C81 C82 119.9(3) . . ?
C82 C81 C76 118.6(3) . . ?
N6 C75 C76 114.8(2) . . ?
C80 C75 N6 125.9(3) . . ?
C80 C75 C76 119.0(3) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 C56 121.8(3) . . ?
C54 C55 H55 119.1 . . ?
C51 C52 C57 122.0(3) . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 C57 118.1(3) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 122.0(3) . . ?
C69 C68 H68 119.0 . . ?
C78 C79 C80 122.5(3) . . ?
C78 C79 H79 118.8 . . ?
C80 C79 H79 118.8 . . ?
C86 C85 H85 118.9 . . ?
C84 C85 H85 118.9 . . ?
C84 C85 C86 122.1(4) . . ?
C77 C76 C81 119.2(3) . . ?
C77 C76 C75 120.2(3) . . ?
C75 C76 C81 120.5(3) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C59 H59 119.0 . . ?
C58 C59 C60 122.1(3) . . ?
C58 C59 H59 119.0 . . ?
C59 C58 C57 119.1(3) . . ?
C59 C58 C63 121.5(3) . . ?
C57 C58 C63 119.4(3) . . ?
C92 C93 C97 121.5(3) . . ?
C92 C93 C94 118.5(3) . . ?
C94 C93 C97 120.0(3) . . ?
C81 C86 C85 118.9(3) . . ?
C81 C86 C89 122.1(3) . . ?
C85 C86 C89 119.1(3) . . ?
C70 C69 C73 121.3(3) . . ?
C68 C69 C70 117.6(3) . . ?
C68 C69 C73 121.1(3) . . ?
C62 C57 C52 120.0(3) . . ?
C58 C57 C62 119.6(3) . . ?
C58 C57 C52 120.2(3) . . ?
C95 C90 C80 117.4(3) . . ?
C95 C90 C91 120.6(3) . . ?
C91 C90 C80 121.6(3) . . ?
In2 C100 H10A 109.5 . . ?
In2 C100 H10B 109.5 . . ?
In2 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
In2 C99 H99A 109.5 . . ?
In2 C99 H99B 109.5 . . ?
In2 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C92 H92 119.2 . . ?
C93 C92 C91 121.6(3) . . ?
C91 C92 H92 119.2 . . ?
C81 C82 C87 121.1(3) . . ?
C83 C82 C81 119.2(3) . . ?
C83 C82 C87 119.7(3) . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
C95 C94 H94 119.1 . . ?
C93 C94 C95 121.8(3) . . ?
C93 C94 H94 119.1 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C85 C84 C83 118.4(3) . . ?
C85 C84 C88 121.4(4) . . ?
C83 C84 C88 120.1(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53 119.6 . . ?
C62 C61 C60 122.1(3) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C55 C54 H54 120.2 . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54 120.2 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C90 C91 C92 118.6(3) . . ?
C90 C91 C96 121.2(3) . . ?
C92 C91 C96 120.1(3) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(4) . . ?
C84 C83 H83 119.3 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 N1 C1 C2 49.5(4) . . . . ?
In1 N1 C1 C6 -126.1(3) . . . . ?
In1 N3 C25 C30 -132.5(3) . . . . ?
In1 N3 C25 C26 42.5(5) . . . . ?
N2 N1 C1 C2 -147.4(3) . . . . ?
N2 N1 C1 C6 37.0(4) . . . . ?
N2 N3 C25 C30 36.5(4) . . . . ?
N2 N3 C25 C26 -148.4(3) . . . . ?
N1 N2 N3 In1 1.1(2) . . . . ?
N1 N2 N3 C25 -171.8(3) . . . . ?
N1 C1 C6 C16 -1.7(5) . . . . ?
N1 C1 C6 C5 176.9(3) . . . . ?
N3 N2 N1 In1 -1.1(2) . . . . ?
N3 N2 N1 C1 -170.7(3) . . . . ?
N3 C25 C30 C29 178.1(3) . . . . ?
N3 C25 C30 C40 1.5(5) . . . . ?
N3 C25 C26 C31 5.0(4) . . . . ?
N3 C25 C26 C27 -177.9(3) . . . . ?
C31 C26 C27 C28 177.5(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C2 C1 C6 C16 -177.1(3) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C2 C7 C12 C15 -2.2(5) . . . . ?
C2 C7 C12 C11 179.3(3) . . . . ?
C2 C7 C8 C9 -179.9(3) . . . . ?
C2 C7 C8 C13 0.6(4) . . . . ?
C1 C2 C7 C12 -101.8(4) . . . . ?
C1 C2 C7 C8 77.7(4) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C6 C16 C21 -103.1(4) . . . . ?
C1 C6 C16 C17 81.5(4) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C7 C2 C1 N1 4.7(4) . . . . ?
C7 C2 C1 C6 -179.5(3) . . . . ?
C7 C2 C3 C4 178.1(3) . . . . ?
C7 C12 C11 C10 0.1(5) . . . . ?
C25 C30 C29 C28 -1.6(5) . . . . ?
C25 C30 C40 C45 69.2(4) . . . . ?
C25 C30 C40 C41 -120.6(4) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C30 C25 C26 C31 -179.8(3) . . . . ?
C30 C25 C26 C27 -2.6(5) . . . . ?
C30 C29 C28 C27 -0.8(6) . . . . ?
C30 C40 C45 C48 -11.5(5) . . . . ?
C30 C40 C45 C44 169.1(3) . . . . ?
C30 C40 C41 C42 -170.9(3) . . . . ?
C30 C40 C41 C46 10.0(5) . . . . ?
C26 C31 C32 C37 -8.3(4) . . . . ?
C26 C31 C32 C33 171.8(3) . . . . ?
C26 C31 C36 C35 -172.5(3) . . . . ?
C26 C31 C36 C39 5.0(5) . . . . ?
C26 C25 C30 C29 3.3(5) . . . . ?
C26 C25 C30 C40 -173.3(3) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C6 C16 C17 C18 175.9(3) . . . . ?
C6 C16 C17 C22 -4.7(4) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C12 C7 C8 C13 -179.8(3) . . . . ?
C12 C11 C10 C9 0.6(5) . . . . ?
C12 C11 C10 C14 -178.9(3) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C8 C9 C10 C14 178.3(3) . . . . ?
C8 C7 C12 C15 178.3(3) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C21 C16 C17 C18 0.7(4) . . . . ?
C21 C16 C17 C22 -180.0(3) . . . . ?
C21 C20 C19 C18 0.9(5) . . . . ?
C21 C20 C19 C23 -178.2(3) . . . . ?
C16 C6 C5 C4 178.0(3) . . . . ?
C16 C21 C20 C19 -0.5(5) . . . . ?
C29 C30 C40 C45 -107.5(3) . . . . ?
C29 C30 C40 C41 62.7(4) . . . . ?
C24 C21 C16 C6 4.8(4) . . . . ?
C24 C21 C16 C17 -179.9(3) . . . . ?
C24 C21 C20 C19 179.1(3) . . . . ?
C5 C6 C16 C21 78.2(4) . . . . ?
C5 C6 C16 C17 -97.1(4) . . . . ?
C5 C4 C3 C2 1.3(6) . . . . ?
C32 C31 C26 C25 79.4(4) . . . . ?
C32 C31 C26 C27 -97.8(4) . . . . ?
C32 C31 C36 C35 0.5(5) . . . . ?
C32 C31 C36 C39 177.9(3) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C32 C33 C34 C38 -179.6(4) . . . . ?
C48 C45 C44 C43 -178.4(3) . . . . ?
C17 C18 C19 C23 178.6(3) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C15 C12 C11 C10 -178.4(3) . . . . ?
C40 C30 C29 C28 175.4(3) . . . . ?
C40 C45 C44 C43 1.1(5) . . . . ?
C10 C9 C8 C7 1.0(5) . . . . ?
C10 C9 C8 C13 -179.5(3) . . . . ?
C36 C31 C26 C25 -107.6(4) . . . . ?
C36 C31 C26 C27 75.2(4) . . . . ?
C36 C31 C32 C37 178.7(3) . . . . ?
C36 C31 C32 C33 -1.2(5) . . . . ?
C36 C35 C34 C33 -1.6(5) . . . . ?
C36 C35 C34 C38 178.8(4) . . . . ?
C45 C40 C41 C42 -0.5(5) . . . . ?
C45 C40 C41 C46 -179.6(3) . . . . ?
C45 C44 C43 C42 0.7(5) . . . . ?
C45 C44 C43 C47 -178.1(3) . . . . ?
C3 C2 C1 N1 -176.7(3) . . . . ?
C3 C2 C1 C6 -0.9(5) . . . . ?
C3 C2 C7 C12 79.6(4) . . . . ?
C3 C2 C7 C8 -100.8(4) . . . . ?
C37 C32 C33 C34 -179.4(3) . . . . ?
C41 C42 C43 C44 -2.4(5) . . . . ?
C41 C42 C43 C47 176.4(3) . . . . ?
C41 C40 C45 C48 178.3(3) . . . . ?
C41 C40 C45 C44 -1.1(4) . . . . ?
C43 C42 C41 C40 2.4(5) . . . . ?
C43 C42 C41 C46 -178.5(3) . . . . ?
C20 C21 C16 C6 -175.6(3) . . . . ?
C20 C21 C16 C17 -0.3(4) . . . . ?
C19 C18 C17 C16 -0.3(5) . . . . ?
C19 C18 C17 C22 -179.6(3) . . . . ?
C34 C35 C36 C31 1.0(5) . . . . ?
C34 C35 C36 C39 -176.4(3) . . . . ?
In2 N4 C51 C56 -143.2(3) . . . . ?
In2 N4 C51 C52 32.2(4) . . . . ?
In2 N6 C75 C80 -125.3(3) . . . . ?
In2 N6 C75 C76 49.3(4) . . . . ?
N5 N4 C51 C56 28.9(4) . . . . ?
N5 N4 C51 C52 -155.8(3) . . . . ?
N5 N6 C75 C80 32.4(4) . . . . ?
N5 N6 C75 C76 -153.0(3) . . . . ?
N4 N5 N6 In2 -3.7(2) . . . . ?
N4 N5 N6 C75 -169.2(2) . . . . ?
N4 C51 C56 C66 4.6(5) . . . . ?
N4 C51 C56 C55 179.1(3) . . . . ?
N4 C51 C52 C57 -1.5(4) . . . . ?
N4 C51 C52 C53 179.9(3) . . . . ?
C66 C71 C70 C69 -0.2(5) . . . . ?
C66 C56 C55 C54 174.5(3) . . . . ?
C66 C67 C68 C69 1.7(5) . . . . ?
N6 N5 N4 In2 3.8(2) . . . . ?
N6 N5 N4 C51 -171.1(2) . . . . ?
N6 C75 C76 C77 -172.6(3) . . . . ?
N6 C75 C76 C81 10.4(4) . . . . ?
C51 C56 C55 C54 -0.5(5) . . . . ?
C51 C52 C57 C62 -98.9(4) . . . . ?
C51 C52 C57 C58 85.7(4) . . . . ?
C51 C52 C53 C54 1.4(5) . . . . ?
C71 C66 C56 C51 64.8(4) . . . . ?
C71 C66 C56 C55 -109.8(3) . . . . ?
C71 C66 C67 C68 -1.9(4) . . . . ?
C71 C66 C67 C72 178.1(3) . . . . ?
C71 C70 C69 C68 0.0(5) . . . . ?
C71 C70 C69 C73 178.7(3) . . . . ?
C56 C66 C71 C74 -7.3(4) . . . . ?
C56 C66 C71 C70 172.8(3) . . . . ?
C56 C66 C67 C68 -173.5(3) . . . . ?
C56 C66 C67 C72 6.5(4) . . . . ?
C56 C51 C52 C57 174.2(3) . . . . ?
C56 C51 C52 C53 -4.5(4) . . . . ?
C56 C55 C54 C53 -2.5(5) . . . . ?
C67 C66 C71 C74 -178.9(3) . . . . ?
C67 C66 C71 C70 1.2(4) . . . . ?
C67 C66 C56 C51 -123.8(3) . . . . ?
C67 C66 C56 C55 61.7(4) . . . . ?
C67 C68 C69 C70 -0.7(5) . . . . ?
C67 C68 C69 C73 -179.4(3) . . . . ?
C74 C71 C70 C69 179.8(3) . . . . ?
C77 C78 C79 C80 0.7(5) . . . . ?
C95 C90 C91 C92 1.1(4) . . . . ?
C95 C90 C91 C96 -177.4(3) . . . . ?
C78 C77 C76 C81 175.9(3) . . . . ?
C78 C77 C76 C75 -1.1(5) . . . . ?
C60 C59 C58 C57 2.6(5) . . . . ?
C60 C59 C58 C63 -178.4(3) . . . . ?
C80 C75 C76 C77 2.4(5) . . . . ?
C80 C75 C76 C81 -174.6(3) . . . . ?
C80 C90 C91 C92 173.3(3) . . . . ?
C80 C90 C91 C96 -5.1(5) . . . . ?
C81 C82 C83 C84 -0.8(5) . . . . ?
C75 C80 C79 C78 0.6(5) . . . . ?
C75 C80 C90 C95 -100.4(4) . . . . ?
C75 C80 C90 C91 87.2(4) . . . . ?
C52 C51 C56 C66 -170.6(3) . . . . ?
C52 C51 C56 C55 3.9(4) . . . . ?
C52 C53 C54 C55 2.0(5) . . . . ?
C79 C80 C75 N6 172.3(3) . . . . ?
C79 C80 C75 C76 -2.1(4) . . . . ?
C79 C80 C90 C95 76.5(4) . . . . ?
C79 C80 C90 C91 -96.0(4) . . . . ?
C85 C84 C83 C82 -0.9(5) . . . . ?
C76 C77 C78 C79 -0.4(5) . . . . ?
C76 C81 C86 C85 -178.8(3) . . . . ?
C76 C81 C86 C89 0.7(5) . . . . ?
C76 C81 C82 C87 -0.7(5) . . . . ?
C76 C81 C82 C83 178.8(3) . . . . ?
C72 C67 C68 C69 -178.3(3) . . . . ?
C59 C60 C61 C62 -0.8(5) . . . . ?
C59 C58 C57 C62 -1.2(5) . . . . ?
C59 C58 C57 C52 174.3(3) . . . . ?
C93 C92 C91 C90 -1.8(5) . . . . ?
C93 C92 C91 C96 176.6(3) . . . . ?
C86 C81 C76 C77 74.1(4) . . . . ?
C86 C81 C76 C75 -108.9(4) . . . . ?
C86 C81 C82 C87 -176.7(3) . . . . ?
C86 C81 C82 C83 2.7(5) . . . . ?
C86 C85 C84 C83 0.7(6) . . . . ?
C86 C85 C84 C88 -176.4(4) . . . . ?
C57 C62 C61 C60 2.2(5) . . . . ?
C57 C52 C53 C54 -177.3(3) . . . . ?
C90 C95 C94 C93 -0.3(4) . . . . ?
C90 C80 C75 N6 -10.9(5) . . . . ?
C90 C80 C75 C76 174.7(3) . . . . ?
C90 C80 C79 C78 -176.4(3) . . . . ?
C97 C93 C92 C91 -179.9(3) . . . . ?
C97 C93 C94 C95 -179.0(3) . . . . ?
C92 C93 C94 C95 -0.4(5) . . . . ?
C82 C81 C76 C77 -101.9(4) . . . . ?
C82 C81 C76 C75 75.1(4) . . . . ?
C82 C81 C86 C85 -2.9(5) . . . . ?
C82 C81 C86 C89 176.7(3) . . . . ?
C98 C95 C90 C80 9.3(4) . . . . ?
C98 C95 C90 C91 -178.2(3) . . . . ?
C98 C95 C94 C93 177.8(3) . . . . ?
C94 C95 C90 C80 -172.6(3) . . . . ?
C94 C95 C90 C91 0.0(4) . . . . ?
C94 C93 C92 C91 1.5(5) . . . . ?
C65 C62 C57 C52 0.3(5) . . . . ?
C65 C62 C57 C58 175.8(3) . . . . ?
C65 C62 C61 C60 -174.8(3) . . . . ?
C84 C85 C86 C81 1.2(6) . . . . ?
C84 C85 C86 C89 -178.4(4) . . . . ?
C53 C52 C57 C62 79.8(4) . . . . ?
C53 C52 C57 C58 -95.6(4) . . . . ?
C61 C62 C57 C52 -176.7(3) . . . . ?
C61 C62 C57 C58 -1.2(5) . . . . ?
C61 C60 C59 C58 -1.7(5) . . . . ?
C87 C82 C83 C84 178.6(3) . . . . ?
C63 C58 C57 C62 179.9(3) . . . . ?
C63 C58 C57 C52 -4.6(5) . . . . ?
C64 C60 C59 C58 178.1(3) . . . . ?
C64 C60 C61 C62 179.5(3) . . . . ?
C88 C84 C83 C82 176.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1896486'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[TlMe2(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H56 N3 Tl'
_chemical_formula_sum            'C50 H56 N3 Tl'
_chemical_formula_weight         903.34
_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'
Tl Tl -2.8358 9.6688 '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                   10.5327(8)
_cell_length_b                   15.7020(12)
_cell_length_c                   51.888(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.222(3)
_cell_angle_gamma                90
_cell_volume                     8567.9(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    3.807
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1693 before and 0.0643 after correction. The Ratio of minimum to maximum transmission is 0.8311. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            59758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.204
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12188
_reflns_number_total             18928
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         18928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.023
_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)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C5(H5), C28(H28), C18(H18), C44(H44), C27(H27), C4(H4),
 C3(H3), C29(H29), C35(H35), C33(H33), C42(H42), C11(H11), C70(H70), C77(H77),
 C78(H78), C79(H79), C61(H61), C94(H94), C53(H53), C55(H55), C68(H68), C54(H54),
  C59(H59), C85(H85), C83(H83), C92(H92)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C46(H46A,H46B,
 H46C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C74(H74A,H74B,H74C),
 C96(H96A,H96B,H96C), C64(H64A,H64B,H64C), C98(H98A,H98B,H98C), C65(H65A,H65B,
 H65C), C89(H89A,H89B,H89C), C63(H63A,H63B,H63C), C87(H87A,H87B,H87C), C97(H97A,
 H97B,H97C), C73(H73A,H73B,H73C), C72(H72A,H72B,H72C), C99(H99A,H99B,H99C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C23(H23A,H23B,H23C), C88(H88A,H88B,
 H88C), C100(H10A,H10B,H10C), C38(H38A,H38B,H38C)
;
_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
Tl1 Tl 0.74137(2) 0.34549(2) 0.02132(2) 0.03215(8) Uani 1 1 d . . . . .
N2 N 0.8805(4) 0.2519(3) 0.06326(9) 0.0222(11) Uani 1 1 d . . . . .
C26 C 0.7667(6) 0.0940(4) 0.01990(13) 0.0312(15) Uani 1 1 d . . . . .
N3 N 0.8101(5) 0.2195(3) 0.04458(9) 0.0242(11) Uani 1 1 d . . . . .
C1 C 0.9638(5) 0.3822(4) 0.07745(11) 0.0236(14) Uani 1 1 d . . . . .
C6 C 1.0883(6) 0.3579(4) 0.08495(12) 0.0265(14) Uani 1 1 d . . . . .
C9 C 0.5608(6) 0.4821(4) 0.08360(13) 0.0333(16) Uani 1 1 d . . . . .
H9 H 0.493339 0.461970 0.093384 0.040 Uiso 1 1 calc R . . . .
C25 C 0.7827(6) 0.1312(4) 0.04466(12) 0.0273(14) Uani 1 1 d . . . . .
C36 C 0.6889(7) 0.1682(4) -0.02117(14) 0.0391(18) Uani 1 1 d . . . . .
C31 C 0.7899(6) 0.1413(4) -0.00454(12) 0.0306(15) Uani 1 1 d . . . . .
N1 N 0.8795(5) 0.3349(3) 0.06096(9) 0.0240(11) Uani 1 1 d . . . . .
C41 C 0.6679(6) 0.1686(4) 0.10191(13) 0.0330(16) Uani 1 1 d . . . . .
C19 C 1.2749(6) 0.1247(4) 0.06678(14) 0.0357(16) Uani 1 1 d . . . . .
C30 C 0.7636(6) 0.0829(4) 0.06657(13) 0.0315(15) Uani 1 1 d . . . . .
C21 C 1.2018(6) 0.2656(4) 0.05398(12) 0.0275(14) Uani 1 1 d . . . . .
C7 C 0.7835(6) 0.4886(4) 0.07679(13) 0.0285(15) Uani 1 1 d . . . . .
C20 C 1.2637(6) 0.1892(4) 0.04902(13) 0.0346(16) Uani 1 1 d . . . . .
H20 H 1.299252 0.181681 0.032751 0.041 Uiso 1 1 calc R . . . .
C5 C 1.1632(6) 0.4145(4) 0.09993(13) 0.0375(17) Uani 1 1 d . . . . .
H5 H 1.247046 0.397996 0.105547 0.045 Uiso 1 1 calc R . . . .
C16 C 1.1486(6) 0.2765(4) 0.07793(12) 0.0291(15) Uani 1 1 d . . . . .
C8 C 0.6836(6) 0.4571(4) 0.09077(12) 0.0290(15) Uani 1 1 d . . . . .
C24 C 1.1919(7) 0.3349(4) 0.03374(14) 0.0450(19) Uani 1 1 d . . . . .
H24A H 1.245107 0.383302 0.039411 0.067 Uiso 1 1 calc GR . . . .
H24B H 1.103187 0.353469 0.031277 0.067 Uiso 1 1 calc GR . . . .
H24C H 1.220832 0.312805 0.017410 0.067 Uiso 1 1 calc GR . . . .
C22 C 1.1042(8) 0.2214(5) 0.12222(14) 0.052(2) Uani 1 1 d . . . . .
H22A H 1.102588 0.166136 0.130996 0.078 Uiso 1 1 calc GR . . . .
H22B H 1.017164 0.242946 0.119476 0.078 Uiso 1 1 calc GR . . . .
H22C H 1.154866 0.261758 0.132878 0.078 Uiso 1 1 calc GR . . . .
C17 C 1.1623(6) 0.2110(4) 0.09660(13) 0.0329(16) Uani 1 1 d . . . . .
C12 C 0.7571(6) 0.5439(4) 0.05598(13) 0.0326(16) Uani 1 1 d . . . . .
C28 C 0.7197(7) -0.0403(4) 0.03908(14) 0.0442(19) Uani 1 1 d . . . . .
H28 H 0.699041 -0.098967 0.037378 0.053 Uiso 1 1 calc R . . . .
C18 C 1.2261(6) 0.1372(4) 0.09027(14) 0.0374(17) Uani 1 1 d . . . . .
H18 H 1.236126 0.093417 0.102866 0.045 Uiso 1 1 calc R . . . .
C10 C 0.5319(7) 0.5349(4) 0.06283(14) 0.0375(17) Uani 1 1 d . . . . .
C2 C 0.9174(5) 0.4628(4) 0.08456(12) 0.0253(14) Uani 1 1 d . . . . .
C44 C 0.8405(8) 0.0999(5) 0.13813(15) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.902282 0.078661 0.150559 0.062 Uiso 1 1 calc R . . . .
C32 C 0.9166(7) 0.1537(4) -0.01158(13) 0.0373(17) Uani 1 1 d . . . . .
C27 C 0.7367(6) 0.0085(4) 0.01760(13) 0.0337(16) Uani 1 1 d . . . . .
H27 H 0.727832 -0.016714 0.000964 0.040 Uiso 1 1 calc R . . . .
C45 C 0.8506(7) 0.0789(4) 0.11258(15) 0.0409(18) Uani 1 1 d . . . . .
C4 C 1.1194(6) 0.4934(4) 0.10683(14) 0.0389(18) Uani 1 1 d . . . . .
H4 H 1.173047 0.530954 0.116806 0.047 Uiso 1 1 calc R . . . .
C48 C 0.9578(8) 0.0202(5) 0.10455(16) 0.057(2) Uani 1 1 d . . . . .
H48A H 1.027837 0.021517 0.117788 0.085 Uiso 1 1 calc GR . . . .
H48B H 0.988396 0.039647 0.088059 0.085 Uiso 1 1 calc GR . . . .
H48C H 0.925501 -0.038151 0.102654 0.085 Uiso 1 1 calc GR . . . .
C3 C 0.9957(6) 0.5177(4) 0.09908(13) 0.0340(16) Uani 1 1 d . . . . .
H3 H 0.965082 0.572159 0.103776 0.041 Uiso 1 1 calc R . . . .
C46 C 0.5748(6) 0.2096(5) 0.08296(14) 0.0434(18) Uani 1 1 d . . . . .
H46A H 0.498213 0.225688 0.091695 0.065 Uiso 1 1 calc GR . . . .
H46B H 0.551990 0.169510 0.068997 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.613150 0.260644 0.075781 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.7330(7) -0.0029(4) 0.06329(14) 0.0401(18) Uani 1 1 d . . . . .
H29 H 0.720864 -0.036859 0.078104 0.048 Uiso 1 1 calc R . . . .
C13 C 0.7103(7) 0.3982(4) 0.11316(13) 0.0377(17) Uani 1 1 d . . . . .
H13A H 0.767389 0.426264 0.126077 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.750490 0.346130 0.107137 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.630295 0.383671 0.120891 0.057 Uiso 1 1 calc GR . . . .
C35 C 0.7167(9) 0.2028(5) -0.04492(15) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.647979 0.220818 -0.056270 0.065 Uiso 1 1 calc R . . . .
C40 C 0.7637(6) 0.1138(4) 0.09397(12) 0.0331(16) Uani 1 1 d . . . . .
C15 C 0.8630(7) 0.5799(4) 0.04093(14) 0.0446(19) Uani 1 1 d . . . . .
H15A H 0.827993 0.601746 0.024323 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.925214 0.535102 0.037934 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.904769 0.626411 0.050761 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.9374(8) 0.1878(4) -0.03562(14) 0.0442(19) Uani 1 1 d . . . . .
H33 H 1.022305 0.194819 -0.040527 0.053 Uiso 1 1 calc R . . . .
C42 C 0.6617(7) 0.1844(4) 0.12805(14) 0.0420(18) Uani 1 1 d . . . . .
H42 H 0.596469 0.220917 0.133518 0.050 Uiso 1 1 calc R . . . .
C43 C 0.7444(9) 0.1503(5) 0.14627(14) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.3942(7) 0.5594(5) 0.05529(16) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.376754 0.616429 0.061893 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.336533 0.518225 0.062713 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.380962 0.559142 0.036447 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.6307(7) 0.5650(4) 0.04974(14) 0.0377(17) Uani 1 1 d . . . . .
H11 H 0.612640 0.602415 0.035606 0.045 Uiso 1 1 calc R . . . .
C37 C 1.0240(7) 0.1289(5) 0.00652(15) 0.0473(19) Uani 1 1 d . . . . .
H37A H 1.104548 0.142053 -0.001198 0.071 Uiso 1 1 calc GR . . . .
H37B H 1.019688 0.067638 0.010014 0.071 Uiso 1 1 calc GR . . . .
H37C H 1.018938 0.160514 0.022705 0.071 Uiso 1 1 calc GR . . . .
C34 C 0.8379(9) 0.2122(5) -0.05273(15) 0.055(2) Uani 1 1 d . . . . .
C39 C 0.5536(7) 0.1537(5) -0.01456(18) 0.060(2) Uani 1 1 d . . . . .
H39A H 0.528039 0.095627 -0.019375 0.089 Uiso 1 1 calc GR . . . .
H39B H 0.498176 0.194545 -0.024023 0.089 Uiso 1 1 calc GR . . . .
H39C H 0.546379 0.161647 0.004035 0.089 Uiso 1 1 calc GR . . . .
C47 C 0.7307(9) 0.1682(5) 0.17486(15) 0.071(3) Uani 1 1 d . . . . .
H47A H 0.734013 0.229784 0.177894 0.107 Uiso 1 1 calc GR . . . .
H47B H 0.800180 0.140455 0.185027 0.107 Uiso 1 1 calc GR . . . .
H47C H 0.649071 0.145845 0.180035 0.107 Uiso 1 1 calc GR . . . .
Tl2 Tl 0.41240(2) 0.91266(2) 0.22813(2) 0.03558(8) Uani 1 1 d . . . . .
N5 N 0.4868(4) 0.7775(3) 0.19196(9) 0.0207(11) Uani 1 1 d . . . . .
N4 N 0.5565(4) 0.8082(3) 0.21146(9) 0.0235(11) Uani 1 1 d . . . . .
C66 C 0.7321(5) 0.7570(4) 0.16762(11) 0.0233(13) Uani 1 1 d . . . . .
C95 C 0.4020(5) 0.6024(4) 0.15256(12) 0.0245(14) Uani 1 1 d . . . . .
C51 C 0.6839(5) 0.7809(4) 0.21531(11) 0.0214(13) Uani 1 1 d . . . . .
N6 N 0.3816(4) 0.8216(3) 0.18999(9) 0.0235(11) Uani 1 1 d . . . . .
C62 C 0.6698(6) 0.9069(4) 0.26999(12) 0.0312(15) Uani 1 1 d . . . . .
C70 C 0.6935(6) 0.8364(4) 0.12837(13) 0.0322(15) Uani 1 1 d . . . . .
H70 H 0.678534 0.889625 0.120046 0.039 Uiso 1 1 calc R . . . .
C77 C 0.0829(6) 0.8410(4) 0.15100(12) 0.0292(15) Uani 1 1 d . . . . .
H77 H 0.027610 0.885845 0.145337 0.035 Uiso 1 1 calc R . . . .
C80 C 0.2475(5) 0.7085(4) 0.16689(11) 0.0216(13) Uani 1 1 d . . . . .
C78 C 0.0498(6) 0.7568(4) 0.14501(12) 0.0311(15) Uani 1 1 d . . . . .
H78 H -0.027996 0.743823 0.135678 0.037 Uiso 1 1 calc R . . . .
C76 C 0.1952(5) 0.8602(4) 0.16509(12) 0.0252(14) Uani 1 1 d . . . . .
C79 C 0.1324(5) 0.6936(4) 0.15297(12) 0.0287(15) Uani 1 1 d . . . . .
H79 H 0.110254 0.636385 0.148785 0.034 Uiso 1 1 calc R . . . .
C57 C 0.6546(6) 0.8214(4) 0.26195(11) 0.0251(14) Uani 1 1 d . . . . .
C69 C 0.6992(6) 0.7644(4) 0.11344(12) 0.0326(16) Uani 1 1 d . . . . .
C74 C 0.7031(6) 0.9173(4) 0.16976(13) 0.0350(16) Uani 1 1 d . . . . .
H74A H 0.717745 0.965056 0.158117 0.053 Uiso 1 1 calc GR . . . .
H74B H 0.768858 0.917299 0.183900 0.053 Uiso 1 1 calc GR . . . .
H74C H 0.619267 0.923354 0.176834 0.053 Uiso 1 1 calc GR . . . .
C61 C 0.5998(7) 0.9357(4) 0.28944(13) 0.0369(17) Uani 1 1 d . . . . .
H61 H 0.607421 0.993957 0.294223 0.044 Uiso 1 1 calc R . . . .
C56 C 0.7642(5) 0.7549(4) 0.19617(12) 0.0257(14) Uani 1 1 d . . . . .
C94 C 0.4675(6) 0.5267(4) 0.15623(13) 0.0322(16) Uani 1 1 d . . . . .
H94 H 0.512969 0.504602 0.142415 0.039 Uiso 1 1 calc R . . . .
C75 C 0.2780(5) 0.7938(4) 0.17364(11) 0.0232(13) Uani 1 1 d . . . . .
C90 C 0.3314(5) 0.6320(4) 0.17274(12) 0.0235(14) Uani 1 1 d . . . . .
C67 C 0.7369(5) 0.6827(4) 0.15282(12) 0.0267(14) Uani 1 1 d . . . . .
C53 C 0.8589(6) 0.7632(4) 0.24738(13) 0.0354(17) Uani 1 1 d . . . . .
H53 H 0.892144 0.767679 0.264726 0.042 Uiso 1 1 calc R . . . .
C55 C 0.8903(6) 0.7315(4) 0.20349(13) 0.0351(16) Uani 1 1 d . . . . .
H55 H 0.945590 0.713793 0.190662 0.042 Uiso 1 1 calc R . . . .
C68 C 0.7208(6) 0.6869(4) 0.12637(13) 0.0282(15) Uani 1 1 d . . . . .
H68 H 0.724481 0.635890 0.116595 0.034 Uiso 1 1 calc R . . . .
C81 C 0.2300(6) 0.9502(4) 0.16937(13) 0.0304(15) Uani 1 1 d . . . . .
C71 C 0.7086(5) 0.8347(4) 0.15502(12) 0.0265(14) Uani 1 1 d . . . . .
C96 C 0.2501(7) 0.6178(5) 0.21741(14) 0.0455(19) Uani 1 1 d . . . . .
H96A H 0.266075 0.678214 0.221017 0.068 Uiso 1 1 calc GR . . . .
H96B H 0.271997 0.584236 0.232959 0.068 Uiso 1 1 calc GR . . . .
H96C H 0.160056 0.609508 0.212239 0.068 Uiso 1 1 calc GR . . . .
C93 C 0.4696(6) 0.4817(4) 0.17931(13) 0.0316(16) Uani 1 1 d . . . . .
C60 C 0.5169(6) 0.8841(4) 0.30282(13) 0.0351(16) Uani 1 1 d . . . . .
C52 C 0.7323(6) 0.7871(4) 0.24126(12) 0.0285(14) Uani 1 1 d . . . . .
C58 C 0.5742(6) 0.7682(4) 0.27446(12) 0.0302(15) Uani 1 1 d . . . . .
C64 C 0.4438(8) 0.9176(5) 0.32452(15) 0.053(2) Uani 1 1 d . . . . .
H64A H 0.352504 0.910663 0.320301 0.079 Uiso 1 1 calc GR . . . .
H64B H 0.463239 0.978105 0.327137 0.079 Uiso 1 1 calc GR . . . .
H64C H 0.467682 0.885957 0.340335 0.079 Uiso 1 1 calc GR . . . .
C98 C 0.4060(6) 0.6499(4) 0.12765(13) 0.0340(16) Uani 1 1 d . . . . .
H98A H 0.443019 0.706437 0.130909 0.051 Uiso 1 1 calc GR . . . .
H98B H 0.319405 0.656128 0.119917 0.051 Uiso 1 1 calc GR . . . .
H98C H 0.457994 0.618455 0.115811 0.051 Uiso 1 1 calc GR . . . .
C54 C 0.9348(6) 0.7338(4) 0.22905(12) 0.0372(17) Uani 1 1 d . . . . .
H54 H 1.018531 0.714793 0.233794 0.045 Uiso 1 1 calc R . . . .
C65 C 0.7637(7) 0.9653(4) 0.25795(14) 0.0447(19) Uani 1 1 d . . . . .
H65A H 0.745512 1.024394 0.262533 0.067 Uiso 1 1 calc GR . . . .
H65B H 0.756412 0.958866 0.239138 0.067 Uiso 1 1 calc GR . . . .
H65C H 0.850174 0.950437 0.264366 0.067 Uiso 1 1 calc GR . . . .
C91 C 0.3304(6) 0.5892(4) 0.19595(13) 0.0308(15) Uani 1 1 d . . . . .
C89 C 0.0670(6) 0.9652(4) 0.20338(16) 0.046(2) Uani 1 1 d . . . . .
H89A H 0.067732 0.902826 0.202457 0.069 Uiso 1 1 calc GR . . . .
H89B H -0.015862 0.986482 0.196672 0.069 Uiso 1 1 calc GR . . . .
H89C H 0.082044 0.983155 0.221380 0.069 Uiso 1 1 calc GR . . . .
C86 C 0.1695(6) 1.0004(4) 0.18754(15) 0.0398(18) Uani 1 1 d . . . . .
C59 C 0.5092(6) 0.7996(4) 0.29499(13) 0.0378(17) Uani 1 1 d . . . . .
H59 H 0.457391 0.761714 0.304055 0.045 Uiso 1 1 calc R . . . .
C85 C 0.2059(7) 1.0860(4) 0.19058(17) 0.052(2) Uani 1 1 d . . . . .
H85 H 0.166029 1.119814 0.202978 0.062 Uiso 1 1 calc R . . . .
C83 C 0.3527(7) 1.0741(5) 0.15763(16) 0.048(2) Uani 1 1 d . . . . .
H83 H 0.412815 1.099474 0.147028 0.058 Uiso 1 1 calc R . . . .
C82 C 0.3214(6) 0.9877(4) 0.15414(14) 0.0361(17) Uani 1 1 d . . . . .
C63 C 0.5578(7) 0.6764(4) 0.26583(14) 0.0435(19) Uani 1 1 d . . . . .
H63A H 0.519951 0.674853 0.248153 0.065 Uiso 1 1 calc GR . . . .
H63B H 0.502026 0.646749 0.277371 0.065 Uiso 1 1 calc GR . . . .
H63C H 0.641009 0.648261 0.266402 0.065 Uiso 1 1 calc GR . . . .
C92 C 0.3999(6) 0.5136(4) 0.19903(13) 0.0325(16) Uani 1 1 d . . . . .
H92 H 0.399386 0.483577 0.214920 0.039 Uiso 1 1 calc R . . . .
C87 C 0.3832(7) 0.9377(5) 0.13386(14) 0.0464(19) Uani 1 1 d . . . . .
H87A H 0.434699 0.975802 0.123737 0.070 Uiso 1 1 calc GR . . . .
H87B H 0.317729 0.910605 0.122463 0.070 Uiso 1 1 calc GR . . . .
H87C H 0.437898 0.893752 0.142057 0.070 Uiso 1 1 calc GR . . . .
C97 C 0.5460(7) 0.4009(4) 0.18211(15) 0.0432(19) Uani 1 1 d . . . . .
H97A H 0.635105 0.414980 0.186663 0.065 Uiso 1 1 calc GR . . . .
H97B H 0.540302 0.369568 0.165752 0.065 Uiso 1 1 calc GR . . . .
H97C H 0.512399 0.365605 0.195729 0.065 Uiso 1 1 calc GR . . . .
C73 C 0.6788(8) 0.7677(4) 0.08450(12) 0.048(2) Uani 1 1 d . . . . .
H73A H 0.627022 0.817617 0.079591 0.072 Uiso 1 1 calc GR . . . .
H73B H 0.634892 0.715928 0.078362 0.072 Uiso 1 1 calc GR . . . .
H73C H 0.761226 0.771825 0.076714 0.072 Uiso 1 1 calc GR . . . .
C84 C 0.2977(7) 1.1228(4) 0.17618(18) 0.052(2) Uani 1 1 d . . . . .
C72 C 0.7668(6) 0.5974(4) 0.16525(14) 0.0374(17) Uani 1 1 d . . . . .
H72A H 0.737379 0.551655 0.153528 0.056 Uiso 1 1 calc GR . . . .
H72B H 0.723625 0.592914 0.181435 0.056 Uiso 1 1 calc GR . . . .
H72C H 0.858850 0.592326 0.168831 0.056 Uiso 1 1 calc GR . . . .
C99 C 0.2770(7) 0.8438(5) 0.24994(16) 0.053(2) Uani 1 1 d . . . . .
H99A H 0.275653 0.867942 0.267335 0.080 Uiso 1 1 calc GR . . . .
H99B H 0.301755 0.783696 0.251100 0.080 Uiso 1 1 calc GR . . . .
H99C H 0.192213 0.848512 0.241269 0.080 Uiso 1 1 calc GR . . . .
C49 C 0.5398(6) 0.3459(5) 0.02682(15) 0.0449(19) Uani 1 1 d . . . . .
H49A H 0.497027 0.384620 0.014336 0.067 Uiso 1 1 calc GR . . . .
H49B H 0.524974 0.364961 0.044383 0.067 Uiso 1 1 calc GR . . . .
H49C H 0.505879 0.288183 0.024254 0.067 Uiso 1 1 calc GR . . . .
C50 C 0.8839(7) 0.3883(5) -0.00410(15) 0.050(2) Uani 1 1 d . . . . .
H50A H 0.917965 0.339232 -0.013145 0.075 Uiso 1 1 calc GR . . . .
H50B H 0.952970 0.416591 0.006039 0.075 Uiso 1 1 calc GR . . . .
H50C H 0.845535 0.428400 -0.016736 0.075 Uiso 1 1 calc GR . . . .
C23 C 1.3428(8) 0.0425(5) 0.06068(17) 0.059(2) Uani 1 1 d . . . . .
H23A H 1.391093 0.022254 0.076187 0.089 Uiso 1 1 calc GR . . . .
H23B H 1.401099 0.052777 0.046945 0.089 Uiso 1 1 calc GR . . . .
H23C H 1.280155 -0.000683 0.054983 0.089 Uiso 1 1 calc GR . . . .
C88 C 0.3396(8) 1.2149(4) 0.1807(2) 0.079(3) Uani 1 1 d . . . . .
H88A H 0.421582 1.215821 0.190655 0.119 Uiso 1 1 calc GR . . . .
H88B H 0.275887 1.244905 0.190368 0.119 Uiso 1 1 calc GR . . . .
H88C H 0.348371 1.243194 0.164082 0.119 Uiso 1 1 calc GR . . . .
C100 C 0.5064(8) 1.0300(5) 0.21981(16) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.442754 1.073916 0.215387 0.090 Uiso 1 1 calc GR . . . .
H10B H 0.560419 1.021597 0.205245 0.090 Uiso 1 1 calc GR . . . .
H10C H 0.559048 1.048101 0.235009 0.090 Uiso 1 1 calc GR . . . .
C38 C 0.8642(11) 0.2497(6) -0.07861(17) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.791889 0.238597 -0.090863 0.130 Uiso 1 1 calc GR . . . .
H38B H 0.940985 0.223613 -0.084966 0.130 Uiso 1 1 calc GR . . . .
H38C H 0.876904 0.311303 -0.076844 0.130 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tl1 N3 2.408(5) . ?
Tl1 N1 2.457(5) . ?
Tl1 C49 2.158(6) . ?
Tl1 C50 2.161(7) . ?
N2 N3 1.291(6) . ?
N2 N1 1.309(6) . ?
C26 C25 1.412(8) . ?
C26 C31 1.501(9) . ?
C26 C27 1.383(8) . ?
N3 C25 1.416(7) . ?
C1 C6 1.400(8) . ?
C1 N1 1.409(7) . ?
C1 C2 1.414(8) . ?
C6 C5 1.395(8) . ?
C6 C16 1.482(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(8) . ?
C9 C10 1.380(9) . ?
C25 C30 1.390(9) . ?
C36 C31 1.397(9) . ?
C36 C35 1.393(10) . ?
C36 C39 1.502(10) . ?
C31 C32 1.417(9) . ?
C41 C46 1.495(9) . ?
C41 C40 1.405(9) . ?
C41 C42 1.384(9) . ?
C19 C20 1.371(9) . ?
C19 C18 1.363(9) . ?
C19 C23 1.518(9) . ?
C30 C29 1.394(8) . ?
C30 C40 1.502(9) . ?
C21 C20 1.396(8) . ?
C21 C16 1.402(8) . ?
C21 C24 1.511(9) . ?
C7 C8 1.401(8) . ?
C7 C12 1.402(9) . ?
C7 C2 1.500(8) . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.376(9) . ?
C16 C17 1.416(9) . ?
C8 C13 1.499(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C17 1.503(9) . ?
C17 C18 1.388(9) . ?
C12 C15 1.508(9) . ?
C12 C11 1.392(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.373(9) . ?
C28 C29 1.386(9) . ?
C18 H18 0.9500 . ?
C10 C14 1.530(10) . ?
C10 C11 1.360(9) . ?
C2 C3 1.387(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(10) . ?
C44 C43 1.371(11) . ?
C32 C33 1.386(9) . ?
C32 C37 1.482(9) . ?
C27 H27 0.9500 . ?
C45 C48 1.533(10) . ?
C45 C40 1.404(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.395(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C3 H3 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 H29 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.369(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.389(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.359(10) . ?
C43 C47 1.524(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 C38 1.506(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Tl2 N4 2.427(5) . ?
Tl2 N6 2.448(5) . ?
Tl2 C99 2.160(7) . ?
Tl2 C100 2.147(7) . ?
N5 N4 1.308(6) . ?
N5 N6 1.306(6) . ?
N4 C51 1.412(7) . ?
C66 C56 1.501(8) . ?
C66 C67 1.399(8) . ?
C66 C71 1.400(8) . ?
C95 C94 1.381(8) . ?
C95 C90 1.398(8) . ?
C95 C98 1.495(8) . ?
C51 C56 1.401(8) . ?
C51 C52 1.416(8) . ?
N6 C75 1.413(7) . ?
C62 C57 1.412(8) . ?
C62 C61 1.360(9) . ?
C62 C65 1.510(9) . ?
C70 H70 0.9500 . ?
C70 C69 1.374(9) . ?
C70 C71 1.383(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.398(8) . ?
C77 C76 1.388(8) . ?
C80 C79 1.395(8) . ?
C80 C75 1.417(8) . ?
C80 C90 1.513(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.369(8) . ?
C76 C75 1.414(8) . ?
C76 C81 1.474(8) . ?
C79 H79 0.9500 . ?
C57 C52 1.486(8) . ?
C57 C58 1.378(8) . ?
C69 C68 1.402(8) . ?
C69 C73 1.506(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C71 1.510(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.404(9) . ?
C56 C55 1.410(8) . ?
C94 H94 0.9500 . ?
C94 C93 1.390(9) . ?
C90 C91 1.380(8) . ?
C67 C68 1.375(8) . ?
C67 C72 1.512(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.405(8) . ?
C53 C54 1.357(9) . ?
C55 H55 0.9500 . ?
C55 C54 1.382(9) . ?
C68 H68 0.9500 . ?
C81 C86 1.408(9) . ?
C81 C82 1.408(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C91 1.504(9) . ?
C93 C92 1.386(9) . ?
C93 C97 1.504(8) . ?
C60 C64 1.495(9) . ?
C60 C59 1.388(9) . ?
C58 C59 1.388(9) . ?
C58 C63 1.517(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C54 H54 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C91 C92 1.399(8) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C86 1.499(9) . ?
C86 C85 1.405(9) . ?
C59 H59 0.9500 . ?
C85 H85 0.9500 . ?
C85 C84 1.381(11) . ?
C83 H83 0.9500 . ?
C83 C82 1.406(9) . ?
C83 C84 1.382(11) . ?
C82 C87 1.492(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C92 H92 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C84 C88 1.527(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Tl1 N1 51.51(15) . . ?
C49 Tl1 N3 101.9(2) . . ?
C49 Tl1 N1 115.5(2) . . ?
C49 Tl1 C50 143.4(3) . . ?
C50 Tl1 N3 111.2(2) . . ?
C50 Tl1 N1 97.6(2) . . ?
N3 N2 N1 108.8(4) . . ?
C25 C26 C31 123.2(5) . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 C31 117.0(6) . . ?
N2 N3 Tl1 101.3(3) . . ?
N2 N3 C25 119.5(5) . . ?
C25 N3 Tl1 138.6(4) . . ?
C6 C1 N1 125.0(5) . . ?
C6 C1 C2 120.2(5) . . ?
N1 C1 C2 114.5(5) . . ?
C1 C6 C16 125.0(5) . . ?
C5 C6 C1 118.3(6) . . ?
C5 C6 C16 116.7(5) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C10 C9 C8 122.8(6) . . ?
C26 C25 N3 114.5(5) . . ?
C30 C25 C26 120.2(6) . . ?
C30 C25 N3 125.1(6) . . ?
C31 C36 C39 120.8(7) . . ?
C35 C36 C31 118.3(7) . . ?
C35 C36 C39 120.7(7) . . ?
C36 C31 C26 121.2(6) . . ?
C36 C31 C32 119.6(6) . . ?
C32 C31 C26 119.1(5) . . ?
N2 N1 Tl1 98.4(3) . . ?
N2 N1 C1 117.9(5) . . ?
C1 N1 Tl1 142.7(4) . . ?
C40 C41 C46 121.8(6) . . ?
C42 C41 C46 120.1(7) . . ?
C42 C41 C40 118.1(6) . . ?
C20 C19 C23 120.8(7) . . ?
C18 C19 C20 118.2(6) . . ?
C18 C19 C23 121.0(6) . . ?
C25 C30 C29 118.1(6) . . ?
C25 C30 C40 127.2(6) . . ?
C29 C30 C40 114.6(6) . . ?
C20 C21 C16 118.8(6) . . ?
C20 C21 C24 120.4(6) . . ?
C16 C21 C24 120.8(6) . . ?
C8 C7 C12 119.6(6) . . ?
C8 C7 C2 119.2(6) . . ?
C12 C7 C2 121.2(6) . . ?
C19 C20 C21 122.4(6) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C4 C5 H5 119.0 . . ?
C21 C16 C6 121.4(6) . . ?
C21 C16 C17 119.2(6) . . ?
C17 C16 C6 119.2(6) . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 C13 121.0(6) . . ?
C7 C8 C13 120.4(6) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
C16 C17 C22 119.7(6) . . ?
C18 C17 C16 118.5(6) . . ?
C18 C17 C22 121.8(6) . . ?
C7 C12 C15 120.7(6) . . ?
C11 C12 C7 118.2(6) . . ?
C11 C12 C15 121.1(6) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C19 C18 C17 122.9(6) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C9 C10 C14 121.0(7) . . ?
C11 C10 C9 117.2(7) . . ?
C11 C10 C14 121.8(7) . . ?
C1 C2 C7 120.3(5) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C7 120.0(5) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.2(7) . . ?
C31 C32 C37 119.8(6) . . ?
C33 C32 C31 118.9(6) . . ?
C33 C32 C37 121.2(7) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C44 C45 C48 120.3(7) . . ?
C44 C45 C40 119.1(7) . . ?
C40 C45 C48 120.6(7) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C3 C4 H4 120.2 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C35 H35 118.3 . . ?
C34 C35 C36 123.3(7) . . ?
C34 C35 H35 118.3 . . ?
C41 C40 C30 120.8(6) . . ?
C45 C40 C41 119.2(6) . . ?
C45 C40 C30 119.4(7) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(7) . . ?
C34 C33 H33 119.0 . . ?
C41 C42 H42 118.4 . . ?
C43 C42 C41 123.2(8) . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C47 121.2(8) . . ?
C42 C43 C44 118.0(7) . . ?
C42 C43 C47 120.8(8) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 H11 118.3 . . ?
C10 C11 C12 123.4(7) . . ?
C10 C11 H11 118.3 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C34 C33 117.6(8) . . ?
C35 C34 C38 121.9(8) . . ?
C33 C34 C38 120.5(8) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 Tl2 N6 51.28(15) . . ?
C99 Tl2 N4 107.0(2) . . ?
C99 Tl2 N6 94.0(2) . . ?
C100 Tl2 N4 101.8(3) . . ?
C100 Tl2 N6 112.4(3) . . ?
C100 Tl2 C99 149.4(3) . . ?
N6 N5 N4 107.6(4) . . ?
N5 N4 Tl2 100.9(3) . . ?
N5 N4 C51 119.0(5) . . ?
C51 N4 Tl2 139.7(4) . . ?
C67 C66 C56 120.7(5) . . ?
C67 C66 C71 118.8(6) . . ?
C71 C66 C56 120.3(5) . . ?
C94 C95 C90 117.7(6) . . ?
C94 C95 C98 120.7(6) . . ?
C90 C95 C98 121.5(5) . . ?
N4 C51 C52 113.7(5) . . ?
C56 C51 N4 126.5(5) . . ?
C56 C51 C52 119.7(5) . . ?
N5 N6 Tl2 100.0(3) . . ?
N5 N6 C75 120.4(5) . . ?
C75 N6 Tl2 136.8(4) . . ?
C57 C62 C65 121.4(6) . . ?
C61 C62 C57 118.6(6) . . ?
C61 C62 C65 120.0(6) . . ?
C69 C70 H70 118.6 . . ?
C69 C70 C71 122.8(6) . . ?
C71 C70 H70 118.6 . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C76 C77 C78 121.1(6) . . ?
C79 C80 C75 117.7(5) . . ?
C79 C80 C90 116.8(5) . . ?
C75 C80 C90 125.4(5) . . ?
C77 C78 H78 120.9 . . ?
C79 C78 C77 118.2(6) . . ?
C79 C78 H78 120.9 . . ?
C77 C76 C75 119.9(5) . . ?
C77 C76 C81 119.0(5) . . ?
C75 C76 C81 121.0(5) . . ?
C80 C79 H79 118.2 . . ?
C78 C79 C80 123.6(6) . . ?
C78 C79 H79 118.2 . . ?
C62 C57 C52 120.0(6) . . ?
C58 C57 C62 119.9(6) . . ?
C58 C57 C52 120.0(6) . . ?
C70 C69 C68 117.1(6) . . ?
C70 C69 C73 121.7(6) . . ?
C68 C69 C73 121.2(6) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
C62 C61 H61 118.2 . . ?
C62 C61 C60 123.6(6) . . ?
C60 C61 H61 118.2 . . ?
C51 C56 C66 125.6(5) . . ?
C51 C56 C55 118.8(6) . . ?
C55 C56 C66 115.3(6) . . ?
C95 C94 H94 118.7 . . ?
C95 C94 C93 122.7(6) . . ?
C93 C94 H94 118.7 . . ?
N6 C75 C80 126.7(5) . . ?
N6 C75 C76 113.8(5) . . ?
C76 C75 C80 119.4(5) . . ?
C95 C90 C80 116.3(5) . . ?
C91 C90 C95 121.5(6) . . ?
C91 C90 C80 121.9(5) . . ?
C66 C67 C72 121.2(6) . . ?
C68 C67 C66 120.1(6) . . ?
C68 C67 C72 118.6(6) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C54 C53 C52 121.5(6) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 C56 121.0(6) . . ?
C54 C55 H55 119.5 . . ?
C69 C68 H68 119.1 . . ?
C67 C68 C69 121.8(6) . . ?
C67 C68 H68 119.1 . . ?
C86 C81 C76 121.3(6) . . ?
C82 C81 C76 119.2(6) . . ?
C82 C81 C86 119.5(6) . . ?
C66 C71 C74 121.6(6) . . ?
C70 C71 C66 119.5(6) . . ?
C70 C71 C74 118.9(6) . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
C94 C93 C97 119.6(6) . . ?
C92 C93 C94 117.9(6) . . ?
C92 C93 C97 122.4(6) . . ?
C61 C60 C64 122.0(6) . . ?
C59 C60 C61 115.8(6) . . ?
C59 C60 C64 122.2(6) . . ?
C51 C52 C57 121.9(5) . . ?
C53 C52 C51 118.9(6) . . ?
C53 C52 C57 119.2(6) . . ?
C57 C58 C59 119.3(6) . . ?
C57 C58 C63 119.9(6) . . ?
C59 C58 C63 120.7(6) . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C53 C54 C55 120.0(6) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C90 C91 C96 122.2(6) . . ?
C90 C91 C92 118.9(6) . . ?
C92 C91 C96 118.8(6) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
C81 C86 C89 121.9(6) . . ?
C85 C86 C81 118.7(7) . . ?
C85 C86 C89 119.5(7) . . ?
C60 C59 C58 122.7(6) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C86 C85 H85 118.8 . . ?
C84 C85 C86 122.3(7) . . ?
C84 C85 H85 118.8 . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C84 C83 C82 121.3(7) . . ?
C81 C82 C87 121.1(6) . . ?
C83 C82 C81 119.6(7) . . ?
C83 C82 C87 119.4(7) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C93 C92 C91 121.2(6) . . ?
C93 C92 H92 119.4 . . ?
C91 C92 H92 119.4 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C85 C84 C83 118.6(7) . . ?
C85 C84 C88 121.2(8) . . ?
C83 C84 C88 120.2(7) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Tl2 C99 H99A 109.5 . . ?
Tl2 C99 H99B 109.5 . . ?
Tl2 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Tl1 C49 H49A 109.5 . . ?
Tl1 C49 H49B 109.5 . . ?
Tl1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Tl1 C50 H50A 109.5 . . ?
Tl1 C50 H50B 109.5 . . ?
Tl1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Tl2 C100 H10A 109.5 . . ?
Tl2 C100 H10B 109.5 . . ?
Tl2 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tl1 N3 C25 C26 42.3(8) . . . . ?
Tl1 N3 C25 C30 -133.6(6) . . . . ?
N2 N3 C25 C26 -148.5(5) . . . . ?
N2 N3 C25 C30 35.6(9) . . . . ?
C26 C25 C30 C29 2.2(9) . . . . ?
C26 C25 C30 C40 -173.5(6) . . . . ?
C26 C31 C32 C33 172.1(6) . . . . ?
C26 C31 C32 C37 -7.0(9) . . . . ?
N3 N2 N1 Tl1 -0.9(5) . . . . ?
N3 N2 N1 C1 -171.8(5) . . . . ?
N3 C25 C30 C29 177.8(6) . . . . ?
N3 C25 C30 C40 2.2(10) . . . . ?
C1 C6 C5 C4 -1.8(10) . . . . ?
C1 C6 C16 C21 82.0(8) . . . . ?
C1 C6 C16 C17 -103.4(7) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C6 C1 N1 Tl1 -126.6(6) . . . . ?
C6 C1 N1 N2 38.4(8) . . . . ?
C6 C1 C2 C7 -179.4(6) . . . . ?
C6 C1 C2 C3 -0.2(9) . . . . ?
C6 C5 C4 C3 1.1(11) . . . . ?
C6 C16 C17 C22 6.1(9) . . . . ?
C6 C16 C17 C18 -176.0(6) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C25 C26 C31 C36 -106.4(7) . . . . ?
C25 C26 C31 C32 77.9(8) . . . . ?
C25 C26 C27 C28 1.4(10) . . . . ?
C25 C30 C29 C28 -0.9(10) . . . . ?
C25 C30 C40 C41 67.2(9) . . . . ?
C25 C30 C40 C45 -121.2(7) . . . . ?
C36 C31 C32 C33 -3.7(9) . . . . ?
C36 C31 C32 C37 177.2(6) . . . . ?
C36 C35 C34 C33 -1.8(12) . . . . ?
C36 C35 C34 C38 179.8(7) . . . . ?
C31 C26 C25 N3 6.0(9) . . . . ?
C31 C26 C25 C30 -177.9(6) . . . . ?
C31 C26 C27 C28 177.1(6) . . . . ?
C31 C36 C35 C34 -0.3(11) . . . . ?
C31 C32 C33 C34 1.6(10) . . . . ?
N1 N2 N3 Tl1 0.9(5) . . . . ?
N1 N2 N3 C25 -171.9(5) . . . . ?
N1 C1 C6 C5 175.5(6) . . . . ?
N1 C1 C6 C16 -3.6(10) . . . . ?
N1 C1 C2 C7 5.9(8) . . . . ?
N1 C1 C2 C3 -175.0(6) . . . . ?
C41 C42 C43 C44 2.0(10) . . . . ?
C41 C42 C43 C47 -178.3(6) . . . . ?
C21 C16 C17 C22 -179.2(6) . . . . ?
C21 C16 C17 C18 -1.3(9) . . . . ?
C7 C12 C11 C10 0.2(10) . . . . ?
C7 C2 C3 C4 178.6(6) . . . . ?
C20 C19 C18 C17 2.1(10) . . . . ?
C20 C21 C16 C6 176.4(5) . . . . ?
C20 C21 C16 C17 1.8(8) . . . . ?
C5 C6 C16 C21 -97.2(7) . . . . ?
C5 C6 C16 C17 77.4(8) . . . . ?
C5 C4 C3 C2 0.1(10) . . . . ?
C16 C6 C5 C4 177.4(6) . . . . ?
C16 C21 C20 C19 -0.4(9) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C8 C9 C10 C14 178.8(6) . . . . ?
C8 C9 C10 C11 -2.2(10) . . . . ?
C8 C7 C12 C15 178.8(6) . . . . ?
C8 C7 C12 C11 -0.7(9) . . . . ?
C8 C7 C2 C1 78.8(8) . . . . ?
C8 C7 C2 C3 -100.3(7) . . . . ?
C24 C21 C20 C19 -179.9(6) . . . . ?
C24 C21 C16 C6 -4.0(9) . . . . ?
C24 C21 C16 C17 -178.6(6) . . . . ?
C22 C17 C18 C19 177.1(6) . . . . ?
C12 C7 C8 C9 -0.2(9) . . . . ?
C12 C7 C8 C13 -179.7(6) . . . . ?
C12 C7 C2 C1 -101.7(7) . . . . ?
C12 C7 C2 C3 79.2(8) . . . . ?
C18 C19 C20 C21 -1.6(10) . . . . ?
C10 C9 C8 C7 1.7(9) . . . . ?
C10 C9 C8 C13 -178.8(6) . . . . ?
C2 C1 C6 C5 1.3(9) . . . . ?
C2 C1 C6 C16 -177.8(6) . . . . ?
C2 C1 N1 Tl1 47.9(8) . . . . ?
C2 C1 N1 N2 -147.1(5) . . . . ?
C2 C7 C8 C9 179.3(5) . . . . ?
C2 C7 C8 C13 -0.2(9) . . . . ?
C2 C7 C12 C15 -0.6(9) . . . . ?
C2 C7 C12 C11 179.8(6) . . . . ?
C44 C45 C40 C41 -0.6(9) . . . . ?
C44 C45 C40 C30 -172.3(6) . . . . ?
C32 C33 C34 C35 1.2(11) . . . . ?
C32 C33 C34 C38 179.6(7) . . . . ?
C27 C26 C25 N3 -178.5(5) . . . . ?
C27 C26 C25 C30 -2.4(9) . . . . ?
C27 C26 C31 C36 78.1(8) . . . . ?
C27 C26 C31 C32 -97.7(7) . . . . ?
C27 C28 C29 C30 -0.2(11) . . . . ?
C45 C44 C43 C42 -4.1(11) . . . . ?
C45 C44 C43 C47 176.2(6) . . . . ?
C48 C45 C40 C41 -179.0(6) . . . . ?
C48 C45 C40 C30 9.4(9) . . . . ?
C46 C41 C40 C30 -10.2(9) . . . . ?
C46 C41 C40 C45 178.3(6) . . . . ?
C46 C41 C42 C43 -178.9(6) . . . . ?
C29 C30 C40 C41 -108.6(7) . . . . ?
C29 C30 C40 C45 63.0(8) . . . . ?
C29 C28 C27 C26 -0.1(11) . . . . ?
C35 C36 C31 C26 -172.6(6) . . . . ?
C35 C36 C31 C32 3.1(9) . . . . ?
C40 C41 C42 C43 0.7(10) . . . . ?
C40 C30 C29 C28 175.3(7) . . . . ?
C15 C12 C11 C10 -179.4(6) . . . . ?
C42 C41 C40 C30 170.2(5) . . . . ?
C42 C41 C40 C45 -1.3(9) . . . . ?
C43 C44 C45 C48 -178.3(7) . . . . ?
C43 C44 C45 C40 3.4(10) . . . . ?
C14 C10 C11 C12 -179.7(6) . . . . ?
C37 C32 C33 C34 -179.4(7) . . . . ?
C39 C36 C31 C26 2.6(9) . . . . ?
C39 C36 C31 C32 178.3(6) . . . . ?
C39 C36 C35 C34 -175.5(7) . . . . ?
Tl2 N4 C51 C56 -142.1(5) . . . . ?
Tl2 N4 C51 C52 33.5(8) . . . . ?
Tl2 N6 C75 C80 -127.5(6) . . . . ?
Tl2 N6 C75 C76 48.1(8) . . . . ?
N5 N4 C51 C56 29.9(8) . . . . ?
N5 N4 C51 C52 -154.5(5) . . . . ?
N5 N6 C75 C80 29.1(9) . . . . ?
N5 N6 C75 C76 -155.3(5) . . . . ?
N4 N5 N6 Tl2 -4.7(4) . . . . ?
N4 N5 N6 C75 -168.6(5) . . . . ?
N4 C51 C56 C66 4.4(10) . . . . ?
N4 C51 C56 C55 178.5(6) . . . . ?
N4 C51 C52 C57 -1.3(8) . . . . ?
N4 C51 C52 C53 -178.9(5) . . . . ?
C66 C56 C55 C54 174.7(6) . . . . ?
C66 C67 C68 C69 -0.1(9) . . . . ?
C95 C94 C93 C92 1.7(9) . . . . ?
C95 C94 C93 C97 -178.3(6) . . . . ?
C95 C90 C91 C96 -177.0(6) . . . . ?
C95 C90 C91 C92 -1.2(9) . . . . ?
C51 C56 C55 C54 0.0(9) . . . . ?
N6 N5 N4 Tl2 4.7(4) . . . . ?
N6 N5 N4 C51 -170.0(5) . . . . ?
C62 C57 C52 C51 -98.7(7) . . . . ?
C62 C57 C52 C53 78.9(8) . . . . ?
C62 C57 C58 C59 -0.3(9) . . . . ?
C62 C57 C58 C63 180.0(6) . . . . ?
C62 C61 C60 C64 178.5(7) . . . . ?
C62 C61 C60 C59 -0.2(10) . . . . ?
C70 C69 C68 C67 -0.6(9) . . . . ?
C77 C78 C79 C80 0.5(10) . . . . ?
C77 C76 C75 N6 -173.7(6) . . . . ?
C77 C76 C75 C80 2.3(9) . . . . ?
C77 C76 C81 C86 75.9(8) . . . . ?
C77 C76 C81 C82 -101.2(7) . . . . ?
C80 C90 C91 C96 -2.7(9) . . . . ?
C80 C90 C91 C92 173.1(5) . . . . ?
C78 C77 C76 C75 -0.1(9) . . . . ?
C78 C77 C76 C81 175.9(6) . . . . ?
C76 C77 C78 C79 -1.3(9) . . . . ?
C76 C81 C86 C89 0.0(10) . . . . ?
C76 C81 C86 C85 -179.4(6) . . . . ?
C76 C81 C82 C83 178.3(6) . . . . ?
C76 C81 C82 C87 -0.1(9) . . . . ?
C79 C80 C75 N6 172.4(6) . . . . ?
C79 C80 C75 C76 -3.0(9) . . . . ?
C79 C80 C90 C95 78.4(7) . . . . ?
C79 C80 C90 C91 -96.2(7) . . . . ?
C57 C62 C61 C60 2.9(10) . . . . ?
C57 C58 C59 C60 3.2(10) . . . . ?
C69 C70 C71 C66 0.7(10) . . . . ?
C69 C70 C71 C74 178.9(6) . . . . ?
C61 C62 C57 C52 -178.3(6) . . . . ?
C61 C62 C57 C58 -2.6(9) . . . . ?
C61 C60 C59 C58 -2.9(10) . . . . ?
C56 C66 C67 C68 -172.9(6) . . . . ?
C56 C66 C67 C72 3.6(9) . . . . ?
C56 C66 C71 C70 172.7(6) . . . . ?
C56 C66 C71 C74 -5.4(9) . . . . ?
C56 C51 C52 C57 174.6(5) . . . . ?
C56 C51 C52 C53 -3.0(9) . . . . ?
C56 C55 C54 C53 -3.5(10) . . . . ?
C94 C95 C90 C80 -172.3(5) . . . . ?
C94 C95 C90 C91 2.3(8) . . . . ?
C94 C93 C92 C91 -0.5(9) . . . . ?
C75 C80 C79 C78 1.7(9) . . . . ?
C75 C80 C90 C95 -99.4(7) . . . . ?
C75 C80 C90 C91 86.0(8) . . . . ?
C75 C76 C81 C86 -108.2(7) . . . . ?
C75 C76 C81 C82 74.8(8) . . . . ?
C90 C95 C94 C93 -2.6(9) . . . . ?
C90 C80 C79 C78 -176.3(6) . . . . ?
C90 C80 C75 N6 -9.8(10) . . . . ?
C90 C80 C75 C76 174.8(6) . . . . ?
C90 C91 C92 C93 0.3(9) . . . . ?
C67 C66 C56 C51 -122.5(7) . . . . ?
C67 C66 C56 C55 63.2(8) . . . . ?
C67 C66 C71 C70 -1.4(9) . . . . ?
C67 C66 C71 C74 -179.6(5) . . . . ?
C81 C76 C75 N6 10.4(8) . . . . ?
C81 C76 C75 C80 -173.6(6) . . . . ?
C81 C86 C85 C84 0.8(11) . . . . ?
C71 C66 C56 C51 63.5(8) . . . . ?
C71 C66 C56 C55 -110.8(7) . . . . ?
C71 C66 C67 C68 1.2(9) . . . . ?
C71 C66 C67 C72 177.7(5) . . . . ?
C71 C70 C69 C68 0.3(10) . . . . ?
C71 C70 C69 C73 178.3(7) . . . . ?
C96 C91 C92 C93 176.2(6) . . . . ?
C52 C51 C56 C66 -170.9(5) . . . . ?
C52 C51 C56 C55 3.2(9) . . . . ?
C52 C57 C58 C59 175.4(6) . . . . ?
C52 C57 C58 C63 -4.4(9) . . . . ?
C52 C53 C54 C55 3.7(11) . . . . ?
C58 C57 C52 C51 85.6(8) . . . . ?
C58 C57 C52 C53 -96.8(7) . . . . ?
C64 C60 C59 C58 178.3(7) . . . . ?
C98 C95 C94 C93 178.1(6) . . . . ?
C98 C95 C90 C80 7.0(8) . . . . ?
C98 C95 C90 C91 -178.4(6) . . . . ?
C54 C53 C52 C51 -0.5(10) . . . . ?
C54 C53 C52 C57 -178.2(6) . . . . ?
C65 C62 C57 C52 0.1(9) . . . . ?
C65 C62 C57 C58 175.8(6) . . . . ?
C65 C62 C61 C60 -175.5(6) . . . . ?
C89 C86 C85 C84 -178.6(7) . . . . ?
C86 C81 C82 C83 1.2(9) . . . . ?
C86 C81 C82 C87 -177.2(6) . . . . ?
C86 C85 C84 C83 1.9(12) . . . . ?
C86 C85 C84 C88 -177.3(7) . . . . ?
C82 C81 C86 C89 177.0(6) . . . . ?
C82 C81 C86 C85 -2.4(10) . . . . ?
C82 C83 C84 C85 -3.1(11) . . . . ?
C82 C83 C84 C88 176.1(7) . . . . ?
C63 C58 C59 C60 -177.1(6) . . . . ?
C97 C93 C92 C91 179.6(6) . . . . ?
C73 C69 C68 C67 -178.6(6) . . . . ?
C84 C83 C82 C81 1.6(10) . . . . ?
C84 C83 C82 C87 180.0(7) . . . . ?
C72 C67 C68 C69 -176.7(6) . . . . ?
C23 C19 C20 C21 -180.0(6) . . . . ?
C23 C19 C18 C17 -179.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1896488'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[SnH(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H51 N3 Sn, C2 H5 O0.5'
_chemical_formula_sum            'C50 H56 N3 O0.50 Sn'
_chemical_formula_weight         825.66
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   10.4915(13)
_cell_length_b                   11.3426(13)
_cell_length_c                   20.245(2)
_cell_angle_alpha                103.106(3)
_cell_angle_beta                 95.487(3)
_cell_angle_gamma                111.383(4)
_cell_volume                     2142.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9013.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.760
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5555
_reflns_number_total             9102
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.007
_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)+(0.0375P)²+2.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1140
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Sn1-H = Sn1A-HA
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C49B \\sim C49 \\sim C50: within 1.7A with sigma of 0.03 and sigma for
terminal atoms of 0.06
Sn1 \\sim Sn1A: within 0.8A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Rigid body (RIGU) restrains
 O1, C49B, C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sn1A, Sn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C49B)=Sof(H49C)=Sof(H49D)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
 Sof(Sn1A)=Sof(HA)=1-FVAR(2)
 Sof(Sn1)=Sof(H)=FVAR(2)
 Fixed Sof: H50A(0.5) H50B(0.5) H50C(0.5) H50D(0.5) H50E(0.5) H50F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49B(H49C,H49D)
6.b Me refined with riding coordinates:
 C50(H50A,H50B,H50C), C50(H50D,H50E,H50F)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C28(H28), C29(H29), C4(H4), C27(H27), C35(H35), C33(H33),
 C44(H44), C20(H20), C3(H3), C18(H18), C11(H11), C42(H42)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C15(H15A,
 H15B,H15C), C14(H14A,H14B,H14C), C47(H47A,H47B,H47C), C38(H38A,H38B,H38C),
 C23(H23A,H23B,H23C)
;
_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
Sn1 Sn 0.6970(5) 0.4692(4) 0.38133(15) 0.0231(4) Uani 0.509(12) 1 d D U . A 1
N2 N 0.7458(3) 0.4875(3) 0.24925(13) 0.0137(6) Uani 1 1 d . . . . .
N3 N 0.6643(3) 0.5319(3) 0.28350(13) 0.0138(6) Uani 1 1 d . . . . .
N1 N 0.7863(3) 0.4219(3) 0.28632(13) 0.0140(6) Uani 1 1 d . . . . .
O1 O 1.000000 0.000000 0.000000 0.0548(12) Uani 1 2 d S TU P . .
C16 C 1.0278(3) 0.5691(3) 0.22394(17) 0.0161(8) Uani 1 1 d . . . . .
C31 C 0.5624(4) 0.4616(3) 0.12675(16) 0.0167(8) Uani 1 1 d . . . . .
C1 C 0.8916(3) 0.3772(3) 0.27037(16) 0.0141(7) Uani 1 1 d . . . . .
C26 C 0.5301(4) 0.5541(3) 0.18167(17) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.5278(4) 0.0462(3) 0.31231(18) 0.0207(8) Uani 1 1 d . . . . .
H9 H 0.439605 -0.012114 0.283952 0.025 Uiso 1 1 calc R . . . .
C25 C 0.5807(3) 0.5849(3) 0.25286(17) 0.0159(7) Uani 1 1 d . . . . .
C5 C 1.1043(4) 0.3891(3) 0.23253(16) 0.0202(8) Uani 1 1 d . . . . .
H5 H 1.181639 0.431842 0.213360 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7640(4) 0.1965(3) 0.32283(17) 0.0157(8) Uani 1 1 d . . . . .
C41 C 0.5148(4) 0.6451(3) 0.42050(18) 0.0194(8) Uani 1 1 d . . . . .
C40 C 0.5946(4) 0.7050(3) 0.37635(17) 0.0173(8) Uani 1 1 d . . . . .
C12 C 0.7841(4) 0.2192(3) 0.39526(17) 0.0195(8) Uani 1 1 d . . . . .
C30 C 0.5375(3) 0.6673(3) 0.30066(17) 0.0162(7) Uani 1 1 d . . . . .
C2 C 0.8817(3) 0.2628(3) 0.29015(16) 0.0140(7) Uani 1 1 d . . . . .
C6 C 1.0045(4) 0.4426(3) 0.24216(16) 0.0166(8) Uani 1 1 d . . . . .
C28 C 0.3960(4) 0.6875(4) 0.20647(19) 0.0247(9) Uani 1 1 d . . . . .
H28 H 0.333916 0.722969 0.190303 0.030 Uiso 1 1 calc R . . . .
C17 C 1.0254(4) 0.5705(3) 0.15481(18) 0.0211(8) Uani 1 1 d . . . . .
C29 C 0.4437(4) 0.7155(3) 0.27634(18) 0.0213(8) Uani 1 1 d . . . . .
H29 H 0.412029 0.768468 0.308369 0.026 Uiso 1 1 calc R . . . .
C4 C 1.0936(4) 0.2758(4) 0.25013(17) 0.0209(8) Uani 1 1 d . . . . .
H4 H 1.162297 0.240882 0.242598 0.025 Uiso 1 1 calc R . . . .
C45 C 0.7280(4) 0.8038(3) 0.40365(18) 0.0196(8) Uani 1 1 d . . . . .
C34 C 0.6104(4) 0.2885(4) 0.01939(18) 0.0287(9) Uani 1 1 d . . . . .
C32 C 0.4998(4) 0.3261(4) 0.11754(17) 0.0221(8) Uani 1 1 d . . . . .
C27 C 0.4393(4) 0.6078(3) 0.16031(18) 0.0223(8) Uani 1 1 d . . . . .
H27 H 0.405836 0.588728 0.112193 0.027 Uiso 1 1 calc R . . . .
C35 C 0.6697(4) 0.4229(4) 0.02897(17) 0.0255(9) Uani 1 1 d . . . . .
H35 H 0.727579 0.456271 -0.001494 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6348(4) 0.1100(3) 0.28156(18) 0.0191(8) Uani 1 1 d . . . . .
C33 C 0.5254(4) 0.2417(4) 0.06395(18) 0.0268(9) Uani 1 1 d . . . . .
H33 H 0.483209 0.149284 0.057768 0.032 Uiso 1 1 calc R . . . .
C43 C 0.7058(4) 0.7782(4) 0.51834(18) 0.0222(8) Uani 1 1 d . . . . .
C44 C 0.7808(4) 0.8383(4) 0.47414(18) 0.0244(9) Uani 1 1 d . . . . .
H44 H 0.871731 0.905522 0.492505 0.029 Uiso 1 1 calc R . . . .
C20 C 1.0909(4) 0.8031(4) 0.2570(2) 0.0264(9) Uani 1 1 d . . . . .
H20 H 1.114049 0.883058 0.292172 0.032 Uiso 1 1 calc R . . . .
C24 C 1.0660(4) 0.6902(4) 0.35088(18) 0.0271(9) Uani 1 1 d . . . . .
H24A H 0.971058 0.662841 0.360191 0.041 Uiso 1 1 calc GR . . . .
H24B H 1.122940 0.780197 0.379911 0.041 Uiso 1 1 calc GR . . . .
H24C H 1.107108 0.630042 0.361375 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.9822(4) 0.2131(3) 0.27884(17) 0.0200(8) Uani 1 1 d . . . . .
H3 H 0.974968 0.134939 0.290860 0.024 Uiso 1 1 calc R . . . .
C21 C 1.0610(4) 0.6865(3) 0.27589(18) 0.0203(8) Uani 1 1 d . . . . .
C19 C 1.0882(4) 0.8070(4) 0.1894(2) 0.0283(9) Uani 1 1 d . . . . .
C36 C 0.6475(4) 0.5112(4) 0.08185(17) 0.0216(8) Uani 1 1 d . . . . .
C10 C 0.5452(4) 0.0646(4) 0.38290(18) 0.0223(8) Uani 1 1 d . . . . .
C18 C 1.0545(4) 0.6897(4) 0.1393(2) 0.0285(9) Uani 1 1 d . . . . .
H18 H 1.051010 0.690316 0.092343 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6744(4) 0.1527(4) 0.42352(18) 0.0235(9) Uani 1 1 d . . . . .
H11 H 0.687476 0.167726 0.472257 0.028 Uiso 1 1 calc R . . . .
C42 C 0.5723(4) 0.6826(4) 0.49041(18) 0.0236(9) Uani 1 1 d . . . . .
H42 H 0.518290 0.641226 0.520140 0.028 Uiso 1 1 calc R . . . .
C46 C 0.3675(4) 0.5433(4) 0.39352(19) 0.0283(9) Uani 1 1 d . . . . .
H46A H 0.308440 0.584466 0.376711 0.042 Uiso 1 1 calc GR . . . .
H46B H 0.331518 0.507342 0.430798 0.042 Uiso 1 1 calc GR . . . .
H46C H 0.366769 0.471883 0.355493 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.8137(4) 0.8751(4) 0.3579(2) 0.0297(9) Uani 1 1 d . . . . .
H48A H 0.832349 0.811873 0.322609 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.902366 0.943002 0.386139 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.762048 0.916693 0.335454 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.4038(4) 0.2707(4) 0.1634(2) 0.0336(10) Uani 1 1 d . . . . .
H37A H 0.456977 0.297148 0.210601 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.361509 0.174211 0.146028 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.330217 0.304652 0.163527 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.7130(4) 0.6566(4) 0.0891(2) 0.0325(10) Uani 1 1 d . . . . .
H39A H 0.640361 0.686938 0.076372 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.780659 0.673324 0.058636 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.760707 0.704287 0.137202 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.6113(4) 0.0816(4) 0.20395(18) 0.0300(9) Uani 1 1 d . . . . .
H13A H 0.668178 0.034717 0.185675 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.637954 0.164819 0.191569 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.512415 0.026754 0.184142 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.9920(4) 0.4462(4) 0.09795(18) 0.0311(10) Uani 1 1 d . . . . .
H22A H 1.072530 0.421785 0.099351 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.970645 0.460993 0.053105 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.911121 0.374787 0.104349 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.9234(4) 0.3110(4) 0.44178(18) 0.0298(9) Uani 1 1 d . . . . .
H15A H 0.985001 0.263787 0.442875 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.909289 0.342094 0.488663 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.966172 0.386763 0.423922 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.4285(4) -0.0121(4) 0.4141(2) 0.0315(10) Uani 1 1 d . . . . .
H14A H 0.339830 -0.047114 0.381147 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.423311 0.046217 0.456707 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.446524 -0.085342 0.424814 0.047 Uiso 1 1 calc GR . . . .
C47 C 0.7651(4) 0.8156(4) 0.59444(18) 0.0321(10) Uani 1 1 d . . . . .
H47A H 0.805591 0.754007 0.603336 0.048 Uiso 1 1 calc GR . . . .
H47B H 0.690637 0.811811 0.620696 0.048 Uiso 1 1 calc GR . . . .
H47C H 0.837782 0.905460 0.608793 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.6339(5) 0.1933(4) -0.0388(2) 0.0453(12) Uani 1 1 d . . . . .
H38A H 0.568886 0.175542 -0.081479 0.068 Uiso 1 1 calc GR . . . .
H38B H 0.618131 0.110540 -0.027071 0.068 Uiso 1 1 calc GR . . . .
H38C H 0.730077 0.232133 -0.045634 0.068 Uiso 1 1 calc GR . . . .
C23 C 1.1202(5) 0.9349(4) 0.1708(3) 0.0508(13) Uani 1 1 d . . . . .
H23A H 1.042390 0.962308 0.175767 0.076 Uiso 1 1 calc GR . . . .
H23B H 1.133475 0.922328 0.122779 0.076 Uiso 1 1 calc GR . . . .
H23C H 1.205614 1.003192 0.201629 0.076 Uiso 1 1 calc GR . . . .
C50 C 0.8418(7) 0.0504(7) 0.0669(3) 0.099(2) Uani 1 1 d . U . . .
H50A H 0.831263 0.123553 0.099022 0.148 Uiso 0.5 1 calc R . . B 1
H50B H 0.766696 0.013396 0.025958 0.148 Uiso 0.5 1 calc R . . B 1
H50C H 0.837062 -0.018213 0.089730 0.148 Uiso 0.5 1 calc R . . B 1
H50D H 0.745985 0.006101 0.072876 0.148 Uiso 0.5 1 calc R . . C 2
H50E H 0.906435 0.077946 0.111091 0.148 Uiso 0.5 1 calc R . . C 2
H50F H 0.850019 0.128036 0.051250 0.148 Uiso 0.5 1 calc R . . C 2
C49 C 0.9679(12) 0.0955(10) 0.0474(5) 0.056(3) Uani 0.518(9) 1 d . U . D 1
H49A H 1.041949 0.135249 0.089552 0.067 Uiso 0.518(9) 1 calc R . . D 1
H49B H 0.971822 0.166751 0.025996 0.067 Uiso 0.518(9) 1 calc R . . D 1
C49B C 0.8761(12) -0.0404(12) 0.0155(5) 0.057(3) Uani 0.482(9) 1 d . U . D 2
H49C H 0.862751 -0.119391 0.031700 0.068 Uiso 0.482(9) 1 calc R . . D 2
H49D H 0.806634 -0.069566 -0.027823 0.068 Uiso 0.482(9) 1 calc R . . D 2
Sn1A Sn 0.6516(6) 0.4277(6) 0.3661(2) 0.0291(7) Uani 0.491(12) 1 d D U . A 2
H H 0.520(3) 0.353(4) 0.351(3) 0.008(15) Uiso 0.509(12) 1 d D . . A 1
HA H 0.800(5) 0.553(6) 0.427(3) 0.06(3) Uiso 0.491(12) 1 d D . . 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
Sn1 N3 2.287(3) . ?
Sn1 N1 2.260(3) . ?
Sn1 H 1.78(2) . ?
N2 N3 1.317(3) . ?
N2 N1 1.311(3) . ?
N3 C25 1.402(4) . ?
N3 Sn1A 2.245(3) . ?
N1 C1 1.408(4) . ?
N1 Sn1A 2.251(3) . ?
O1 C49 1.436(9) 2_755 ?
O1 C49 1.436(9) . ?
O1 C49B 1.307(11) 2_755 ?
O1 C49B 1.307(11) . ?
C16 C6 1.503(4) . ?
C16 C17 1.401(4) . ?
C16 C21 1.399(5) . ?
C31 C26 1.502(4) . ?
C31 C32 1.392(5) . ?
C31 C36 1.400(5) . ?
C1 C2 1.415(4) . ?
C1 C6 1.400(5) . ?
C26 C25 1.404(4) . ?
C26 C27 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(5) . ?
C9 C10 1.381(5) . ?
C25 C30 1.413(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C5 C4 1.378(5) . ?
C7 C12 1.411(4) . ?
C7 C2 1.494(4) . ?
C7 C8 1.393(5) . ?
C41 C40 1.402(5) . ?
C41 C42 1.387(5) . ?
C41 C46 1.507(5) . ?
C40 C30 1.493(5) . ?
C40 C45 1.396(5) . ?
C12 C11 1.382(5) . ?
C12 C15 1.513(5) . ?
C30 C29 1.390(4) . ?
C2 C3 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C28 C27 1.377(5) . ?
C17 C18 1.388(5) . ?
C17 C22 1.504(5) . ?
C29 H29 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.386(5) . ?
C45 C44 1.391(5) . ?
C45 C48 1.513(5) . ?
C34 C35 1.378(5) . ?
C34 C33 1.384(5) . ?
C34 C38 1.513(5) . ?
C32 C33 1.392(5) . ?
C32 C37 1.501(5) . ?
C27 H27 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.391(5) . ?
C8 C13 1.507(5) . ?
C33 H33 0.9500 . ?
C43 C44 1.380(5) . ?
C43 C42 1.386(5) . ?
C43 C47 1.506(5) . ?
C44 H44 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(5) . ?
C20 C19 1.378(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C21 1.504(5) . ?
C3 H3 0.9500 . ?
C19 C18 1.379(5) . ?
C19 C23 1.508(5) . ?
C36 C39 1.503(5) . ?
C10 C11 1.392(5) . ?
C10 C14 1.509(5) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C42 H42 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C50 C49 1.366(11) . ?
C50 C49B 1.459(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
Sn1A HA 1.78(2) . ?

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
N3 Sn1 H 84.6(17) . . ?
N1 Sn1 N3 54.79(10) . . ?
N1 Sn1 H 99.9(17) . . ?
N1 N2 N3 105.5(2) . . ?
N2 N3 Sn1 98.84(18) . . ?
N2 N3 C25 121.2(3) . . ?
N2 N3 Sn1A 99.26(18) . . ?
C25 N3 Sn1 139.6(2) . . ?
C25 N3 Sn1A 135.4(2) . . ?
N2 N1 Sn1 100.33(18) . . ?
N2 N1 C1 120.9(2) . . ?
N2 N1 Sn1A 99.12(18) . . ?
C1 N1 Sn1 136.0(2) . . ?
C1 N1 Sn1A 140.0(2) . . ?
C49 O1 C49 180.0 2_755 . ?
C49B O1 C49B 180.0 . 2_755 ?
C17 C16 C6 119.4(3) . . ?
C21 C16 C6 120.4(3) . . ?
C21 C16 C17 120.0(3) . . ?
C32 C31 C26 119.9(3) . . ?
C32 C31 C36 120.2(3) . . ?
C36 C31 C26 119.8(3) . . ?
N1 C1 C2 114.4(3) . . ?
C6 C1 N1 124.8(3) . . ?
C6 C1 C2 120.7(3) . . ?
C25 C26 C31 124.3(3) . . ?
C27 C26 C31 117.3(3) . . ?
C27 C26 C25 118.3(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
N3 C25 C26 125.7(3) . . ?
N3 C25 C30 114.2(3) . . ?
C26 C25 C30 119.9(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(3) . . ?
C12 C7 C2 120.2(3) . . ?
C8 C7 C12 119.9(3) . . ?
C8 C7 C2 119.9(3) . . ?
C40 C41 C46 121.1(3) . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 C46 119.8(3) . . ?
C41 C40 C30 121.0(3) . . ?
C45 C40 C41 119.6(3) . . ?
C45 C40 C30 119.4(3) . . ?
C7 C12 C15 121.5(3) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 C15 119.9(3) . . ?
C25 C30 C40 120.5(3) . . ?
C29 C30 C25 119.3(3) . . ?
C29 C30 C40 120.2(3) . . ?
C1 C2 C7 120.5(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 120.4(3) . . ?
C1 C6 C16 124.1(3) . . ?
C5 C6 C16 117.9(3) . . ?
C5 C6 C1 117.9(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(3) . . ?
C16 C17 C22 121.2(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C22 120.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C40 C45 C48 120.9(3) . . ?
C44 C45 C40 119.1(3) . . ?
C44 C45 C48 120.0(3) . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 C38 121.6(3) . . ?
C33 C34 C38 120.3(4) . . ?
C31 C32 C37 121.0(3) . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 C37 120.1(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.1(3) . . ?
C36 C35 H35 119.0 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 119.6(3) . . ?
C7 C8 C13 121.0(3) . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C44 C43 C42 117.6(3) . . ?
C44 C43 C47 121.6(4) . . ?
C42 C43 C47 120.8(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.3(4) . . ?
C43 C44 H44 118.9 . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.7(4) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C16 C21 C24 122.0(3) . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C24 119.5(3) . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C23 121.2(4) . . ?
C18 C19 C23 121.3(4) . . ?
C31 C36 C39 121.4(3) . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 C39 119.8(3) . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 C14 120.5(3) . . ?
C11 C10 C14 121.6(3) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C12 C11 C10 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(3) . . ?
C43 C42 H42 118.9 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50D C50 H50E 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49B C50 H50D 109.5 . . ?
C49B C50 H50E 109.5 . . ?
C49B C50 H50F 109.5 . . ?
O1 C49 H49A 108.1 . . ?
O1 C49 H49B 108.1 . . ?
C50 C49 O1 116.6(8) . . ?
C50 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
O1 C49B C50 119.0(9) . . ?
O1 C49B H49C 107.6 . . ?
O1 C49B H49D 107.6 . . ?
C50 C49B H49C 107.6 . . ?
C50 C49B H49D 107.6 . . ?
H49C C49B H49D 107.0 . . ?
N3 Sn1A N1 55.48(10) . . ?
N3 Sn1A HA 96(3) . . ?
N1 Sn1A HA 89(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1896489'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[AlH2(N3Dmp2)]'
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H52 Al N3'
_chemical_formula_sum            'C48 H52 Al N3'
_chemical_formula_weight         697.90
_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'
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                   10.440(2)
_cell_length_b                   12.331(3)
_cell_length_c                   15.978(3)
_cell_angle_alpha                89.95(2)
_cell_angle_beta                 82.91(2)
_cell_angle_gamma                85.68(2)
_cell_volume                     2035.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0610 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.9290. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18050
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5375
_reflns_number_total             8589
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     435
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      0.990
_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)+(0.0681P)²+0.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1, N2, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 N2, Al1, N3, N1, C25, C1, C26, C30, C40, C29, C2, C6, C16, C5, C31, C27, C28,
 C45, C41, C7, C3, C8, C12, C4, C21, C17, C32, C36, C44, C48, C42, C46, C43,
 C20, C24, C18, C22, C9, C13, C11, C15, C33, C37, C35, C39, C47, C19, C10, C23,
 C34, C14, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C5(H5), C3(H3), C27(H27), C9(H9), C11(H11), C4(H4),
 C33(H33), C20(H20), C35(H35), C44(H44), C18(H18), C42(H42)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C15(H15A,H15B,H15C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C14(H14A,
 H14B,H14C), C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C23(H23A,H23B,H23C),
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Al1 Al 0.81408(6) 0.60246(6) 0.34557(4) 0.02919(18) Uani 1 1 d . U . . .
N3 N 0.69382(14) 0.64815(13) 0.26614(10) 0.0193(4) Uani 1 1 d . U . . .
N2 N 0.74871(15) 0.73804(13) 0.24191(10) 0.0186(4) Uani 1 1 d . U . . .
N1 N 0.84635(15) 0.73972(13) 0.28742(10) 0.0186(4) Uani 1 1 d . U . . .
C26 C 0.55435(18) 0.51290(16) 0.23715(12) 0.0196(4) Uani 1 1 d . U . . .
C25 C 0.57351(17) 0.62411(16) 0.24060(12) 0.0184(4) Uani 1 1 d . U . . .
C1 C 0.94326(17) 0.81419(16) 0.27039(12) 0.0188(4) Uani 1 1 d . U . . .
C2 C 1.00624(18) 0.83857(16) 0.34030(13) 0.0206(4) Uani 1 1 d . U . . .
C31 C 0.65681(18) 0.42830(15) 0.25464(13) 0.0195(4) Uani 1 1 d . U . . .
C16 C 0.92721(18) 0.82677(17) 0.11208(12) 0.0215(4) Uani 1 1 d . U . . .
C30 C 0.47521(18) 0.70341(16) 0.22580(12) 0.0202(4) Uani 1 1 d . U . . .
C40 C 0.48649(18) 0.82273(16) 0.23265(13) 0.0218(5) Uani 1 1 d . U . . .
C29 C 0.35890(19) 0.66664(17) 0.20560(14) 0.0258(5) Uani 1 1 d . U . . .
H29 H 0.290700 0.718555 0.195472 0.031 Uiso 1 1 calc R . . . .
C28 C 0.34031(19) 0.55728(18) 0.19994(14) 0.0291(5) Uani 1 1 d . U . . .
H28 H 0.260802 0.534911 0.185302 0.035 Uiso 1 1 calc R . . . .
C7 C 0.96025(18) 0.79388(17) 0.42500(12) 0.0211(4) Uani 1 1 d . U . . .
C21 C 0.85612(19) 0.90793(18) 0.07198(13) 0.0253(5) Uani 1 1 d . U . . .
C5 C 1.09143(18) 0.91786(16) 0.18231(13) 0.0238(5) Uani 1 1 d . U . . .
H5 H 1.121657 0.945197 0.128448 0.029 Uiso 1 1 calc R . . . .
C8 C 1.02473(19) 0.70030(17) 0.45479(13) 0.0236(5) Uani 1 1 d . U . . .
C32 C 0.65714(19) 0.38398(17) 0.33535(13) 0.0234(5) Uani 1 1 d . U . . .
C3 C 1.11068(19) 0.90311(17) 0.32920(14) 0.0245(5) Uani 1 1 d . U . . .
H3 H 1.152973 0.920236 0.376311 0.029 Uiso 1 1 calc R . . . .
C27 C 0.43717(19) 0.48089(17) 0.21556(13) 0.0255(5) Uani 1 1 d . U . . .
H27 H 0.424242 0.405721 0.211627 0.031 Uiso 1 1 calc R . . . .
C6 C 0.98510(18) 0.85371(16) 0.18982(13) 0.0212(4) Uani 1 1 d . U . . .
C36 C 0.75080(19) 0.38927(17) 0.18878(13) 0.0245(5) Uani 1 1 d . U . . .
C9 C 0.9763(2) 0.65718(18) 0.53180(13) 0.0270(5) Uani 1 1 d . U . . .
H9 H 1.018925 0.593211 0.551640 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8078(2) 0.79867(18) 0.55097(13) 0.0289(5) Uani 1 1 d . U . . .
H11 H 0.734432 0.833009 0.584420 0.035 Uiso 1 1 calc R . . . .
C17 C 0.94802(19) 0.72170(18) 0.07686(13) 0.0258(5) Uani 1 1 d . U . . .
C4 C 1.15367(19) 0.94260(17) 0.25065(14) 0.0255(5) Uani 1 1 d . U . . .
H4 H 1.225287 0.986336 0.243614 0.031 Uiso 1 1 calc R . . . .
C33 C 0.7511(2) 0.30198(17) 0.34823(14) 0.0274(5) Uani 1 1 d . U . . .
H33 H 0.752283 0.272705 0.403173 0.033 Uiso 1 1 calc R . . . .
C12 C 0.85170(19) 0.84424(18) 0.47411(13) 0.0254(5) Uani 1 1 d . U . . .
C10 C 0.8679(2) 0.70487(18) 0.58013(13) 0.0266(5) Uani 1 1 d . U . . .
C34 C 0.8432(2) 0.26135(17) 0.28391(15) 0.0284(5) Uani 1 1 d . U . . .
C45 C 0.48999(19) 0.88546(17) 0.15955(14) 0.0266(5) Uani 1 1 d . U . . .
C19 C 0.8226(2) 0.7769(2) -0.03589(14) 0.0332(6) Uani 1 1 d . U . . .
C41 C 0.48833(19) 0.87293(17) 0.31120(14) 0.0261(5) Uani 1 1 d . U . . .
C20 C 0.8052(2) 0.8807(2) -0.00114(14) 0.0321(5) Uani 1 1 d . U . . .
H20 H 0.756652 0.935495 -0.028252 0.039 Uiso 1 1 calc R . . . .
C35 C 0.8412(2) 0.30661(17) 0.20471(15) 0.0295(5) Uani 1 1 d . U . . .
H35 H 0.903954 0.279968 0.159889 0.035 Uiso 1 1 calc R . . . .
C44 C 0.4983(2) 0.99725(18) 0.16611(16) 0.0334(6) Uani 1 1 d . U . . .
H44 H 0.501146 1.039818 0.116417 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8950(2) 0.69924(19) 0.00387(14) 0.0311(5) Uani 1 1 d . U . . .
H18 H 0.908965 0.627886 -0.019485 0.037 Uiso 1 1 calc R . . . .
C13 C 1.1451(2) 0.64622(19) 0.40527(15) 0.0332(5) Uani 1 1 d . U . . .
H13A H 1.125676 0.625188 0.349325 0.050 Uiso 1 1 calc GR . . . .
H13B H 1.174358 0.581321 0.435158 0.050 Uiso 1 1 calc GR . . . .
H13C H 1.213355 0.697045 0.399176 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.49567(19) 0.98526(18) 0.31456(16) 0.0332(6) Uani 1 1 d . U . . .
H42 H 0.496043 1.019494 0.367754 0.040 Uiso 1 1 calc R . . . .
C43 C 0.5024(2) 1.04833(18) 0.24273(18) 0.0358(6) Uani 1 1 d . U . . .
C37 C 0.5536(2) 0.41936(19) 0.40680(14) 0.0330(5) Uani 1 1 d . U . . .
H37A H 0.531785 0.497799 0.403279 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.585724 0.402816 0.460834 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.476204 0.380396 0.402577 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.8340(2) 1.02214(18) 0.10675(16) 0.0358(6) Uani 1 1 d . U . . .
H24A H 0.798181 1.020251 0.166342 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.772995 1.064275 0.075098 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.916382 1.056234 0.101443 0.054 Uiso 1 1 calc GR . . . .
C22 C 1.0276(2) 0.63337(18) 0.11656(15) 0.0356(6) Uani 1 1 d . U . . .
H22A H 1.106525 0.662430 0.131740 0.053 Uiso 1 1 calc GR . . . .
H22B H 1.050870 0.573008 0.076384 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.977109 0.607244 0.167379 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.7841(2) 0.94730(19) 0.44500(15) 0.0366(6) Uani 1 1 d . U . . .
H15A H 0.844864 1.004458 0.438481 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.710493 0.970497 0.486843 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.753168 0.933935 0.390758 0.055 Uiso 1 1 calc GR . . . .
C39 C 0.7508(2) 0.4352(2) 0.10128(14) 0.0397(6) Uani 1 1 d . U . . .
H39A H 0.669531 0.421404 0.079823 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.823769 0.400375 0.063909 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.759136 0.513793 0.103246 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.4818(2) 0.80883(19) 0.39172(14) 0.0354(6) Uani 1 1 d . U . . .
H46A H 0.427876 0.747878 0.387445 0.053 Uiso 1 1 calc GR . . . .
H46B H 0.444122 0.856079 0.439107 0.053 Uiso 1 1 calc GR . . . .
H46C H 0.569282 0.780836 0.400995 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.8157(2) 0.6551(2) 0.66232(14) 0.0384(6) Uani 1 1 d . U . . .
H14A H 0.755954 0.600616 0.651552 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.769795 0.712011 0.699786 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.887597 0.620240 0.689089 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.9377(2) 0.16697(18) 0.29810(17) 0.0412(6) Uani 1 1 d . U . . .
H38A H 0.956606 0.168221 0.356653 0.062 Uiso 1 1 calc GR . . . .
H38B H 1.017946 0.172435 0.259950 0.062 Uiso 1 1 calc GR . . . .
H38C H 0.900153 0.098752 0.286961 0.062 Uiso 1 1 calc GR . . . .
C48 C 0.4860(2) 0.8345(2) 0.07414(15) 0.0385(6) Uani 1 1 d . U . . .
H48A H 0.547520 0.770139 0.067021 0.058 Uiso 1 1 calc GR . . . .
H48B H 0.509545 0.887196 0.029980 0.058 Uiso 1 1 calc GR . . . .
H48C H 0.398520 0.813151 0.069953 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.7623(3) 0.7493(3) -0.11369(16) 0.0528(8) Uani 1 1 d . U . . .
H23A H 0.676259 0.723790 -0.096849 0.079 Uiso 1 1 calc GR . . . .
H23B H 0.817094 0.692002 -0.145998 0.079 Uiso 1 1 calc GR . . . .
H23C H 0.754275 0.814223 -0.148652 0.079 Uiso 1 1 calc GR . . . .
C47 C 0.5166(2) 1.16972(19) 0.2471(2) 0.0530(8) Uani 1 1 d . U . . .
H47A H 0.607544 1.183828 0.231704 0.080 Uiso 1 1 calc GR . . . .
H47B H 0.487622 1.196312 0.304653 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.463646 1.207416 0.207905 0.080 Uiso 1 1 calc GR . . . .
H H 0.743(2) 0.6055(18) 0.4355(14) 0.045(7) Uiso 1 1 d . . . . .
HA H 0.928(2) 0.5196(18) 0.3154(14) 0.044(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
Al1 N3 1.9469(17) . ?
Al1 N1 1.9615(18) . ?
Al1 H 1.53(2) . ?
Al1 HA 1.54(2) . ?
N3 N2 1.322(2) . ?
N3 C25 1.419(2) . ?
N2 N1 1.324(2) . ?
N1 C1 1.419(2) . ?
C26 C25 1.403(3) . ?
C26 C31 1.489(3) . ?
C26 C27 1.396(3) . ?
C25 C30 1.405(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.406(3) . ?
C2 C7 1.498(3) . ?
C2 C3 1.392(3) . ?
C31 C32 1.400(3) . ?
C31 C36 1.406(3) . ?
C16 C21 1.402(3) . ?
C16 C6 1.495(3) . ?
C16 C17 1.404(3) . ?
C30 C40 1.490(3) . ?
C30 C29 1.402(3) . ?
C40 C45 1.399(3) . ?
C40 C41 1.403(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.375(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.400(3) . ?
C21 C20 1.393(3) . ?
C21 C24 1.505(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(3) . ?
C5 C4 1.383(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.510(3) . ?
C32 C33 1.388(3) . ?
C32 C37 1.512(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C27 H27 0.9500 . ?
C36 C35 1.381(3) . ?
C36 C39 1.508(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C10 1.382(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.507(3) . ?
C4 H4 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C12 C15 1.508(3) . ?
C10 C14 1.507(3) . ?
C34 C35 1.385(3) . ?
C34 C38 1.503(3) . ?
C45 C44 1.393(3) . ?
C45 C48 1.509(3) . ?
C19 C20 1.386(3) . ?
C19 C18 1.378(3) . ?
C19 C23 1.512(3) . ?
C41 C42 1.394(3) . ?
C41 C46 1.506(3) . ?
C20 H20 0.9500 . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.384(3) . ?
C18 H18 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.383(3) . ?
C43 C47 1.518(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Al1 N1 64.35(7) . . ?
N3 Al1 H 110.0(8) . . ?
N3 Al1 HA 118.3(8) . . ?
N1 Al1 H 119.3(8) . . ?
N1 Al1 HA 107.6(8) . . ?
H Al1 HA 123.3(12) . . ?
N2 N3 Al1 96.34(11) . . ?
N2 N3 C25 121.40(16) . . ?
C25 N3 Al1 141.50(13) . . ?
N3 N2 N1 103.72(15) . . ?
N2 N1 Al1 95.57(11) . . ?
N2 N1 C1 121.51(16) . . ?
C1 N1 Al1 141.30(13) . . ?
C25 C26 C31 121.52(16) . . ?
C27 C26 C25 119.18(18) . . ?
C27 C26 C31 119.29(17) . . ?
C26 C25 N3 114.76(16) . . ?
C26 C25 C30 121.10(17) . . ?
C30 C25 N3 123.96(17) . . ?
C2 C1 N1 114.37(17) . . ?
C6 C1 N1 124.51(17) . . ?
C6 C1 C2 120.82(17) . . ?
C1 C2 C7 119.41(17) . . ?
C3 C2 C1 119.30(18) . . ?
C3 C2 C7 121.29(18) . . ?
C32 C31 C26 120.53(18) . . ?
C32 C31 C36 119.70(18) . . ?
C36 C31 C26 119.72(18) . . ?
C21 C16 C6 119.91(19) . . ?
C21 C16 C17 119.64(19) . . ?
C17 C16 C6 120.39(18) . . ?
C25 C30 C40 123.96(17) . . ?
C29 C30 C25 117.23(18) . . ?
C29 C30 C40 118.79(17) . . ?
C45 C40 C30 118.92(19) . . ?
C45 C40 C41 120.0(2) . . ?
C41 C40 C30 121.05(19) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 122.07(19) . . ?
C28 C29 H29 119.0 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.84(18) . . ?
C27 C28 H28 120.1 . . ?
C8 C7 C2 120.04(18) . . ?
C12 C7 C2 120.13(18) . . ?
C12 C7 C8 119.82(19) . . ?
C16 C21 C24 121.27(19) . . ?
C20 C21 C16 118.6(2) . . ?
C20 C21 C24 120.16(19) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.26(19) . . ?
C7 C8 C13 121.39(19) . . ?
C9 C8 C7 118.95(19) . . ?
C9 C8 C13 119.65(19) . . ?
C31 C32 C37 121.39(18) . . ?
C33 C32 C31 118.77(19) . . ?
C33 C32 C37 119.76(19) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.90(19) . . ?
C4 C3 H3 119.5 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.54(19) . . ?
C28 C27 H27 119.7 . . ?
C1 C6 C16 123.78(17) . . ?
C5 C6 C1 117.37(18) . . ?
C5 C6 C16 118.78(18) . . ?
C31 C36 C39 120.35(18) . . ?
C35 C36 C31 119.2(2) . . ?
C35 C36 C39 120.4(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 121.9(2) . . ?
C16 C17 C22 121.16(19) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 C22 119.6(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.35(19) . . ?
C3 C4 H4 120.3 . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.4(2) . . ?
C34 C33 H33 118.8 . . ?
C7 C12 C15 120.74(19) . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C15 120.23(19) . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 C14 120.7(2) . . ?
C11 C10 C14 120.9(2) . . ?
C33 C34 C35 117.81(19) . . ?
C33 C34 C38 121.3(2) . . ?
C35 C34 C38 120.8(2) . . ?
C40 C45 C48 121.5(2) . . ?
C44 C45 C40 118.9(2) . . ?
C44 C45 C48 119.6(2) . . ?
C20 C19 C23 121.2(2) . . ?
C18 C19 C20 117.7(2) . . ?
C18 C19 C23 121.1(2) . . ?
C40 C41 C46 121.76(19) . . ?
C42 C41 C40 118.9(2) . . ?
C42 C41 C46 119.3(2) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 C21 122.6(2) . . ?
C19 C20 H20 118.7 . . ?
C36 C35 C34 122.1(2) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 122.1(2) . . ?
C43 C44 H44 119.0 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.0(2) . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C47 120.7(2) . . ?
C42 C43 C44 118.1(2) . . ?
C42 C43 C47 121.2(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N3 N2 N1 -1.03(14) . . . . ?
Al1 N3 C25 C26 -39.9(3) . . . . ?
Al1 N3 C25 C30 135.3(2) . . . . ?
Al1 N1 C1 C2 -43.9(3) . . . . ?
Al1 N1 C1 C6 129.8(2) . . . . ?
N3 N2 N1 Al1 1.02(14) . . . . ?
N3 N2 N1 C1 169.39(16) . . . . ?
N3 C25 C30 C40 1.9(3) . . . . ?
N3 C25 C30 C29 -176.42(18) . . . . ?
N2 N3 C25 C26 152.84(17) . . . . ?
N2 N3 C25 C30 -31.9(3) . . . . ?
N2 N1 C1 C2 154.80(17) . . . . ?
N2 N1 C1 C6 -31.4(3) . . . . ?
N1 C1 C2 C7 -5.2(3) . . . . ?
N1 C1 C2 C3 174.37(17) . . . . ?
N1 C1 C6 C16 3.5(3) . . . . ?
N1 C1 C6 C5 -173.35(18) . . . . ?
C26 C25 C30 C40 176.82(19) . . . . ?
C26 C25 C30 C29 -1.5(3) . . . . ?
C26 C31 C32 C33 177.30(18) . . . . ?
C26 C31 C32 C37 0.6(3) . . . . ?
C26 C31 C36 C35 -176.51(18) . . . . ?
C26 C31 C36 C39 2.0(3) . . . . ?
C25 N3 N2 N1 171.01(16) . . . . ?
C25 C26 C31 C32 95.2(2) . . . . ?
C25 C26 C31 C36 -87.5(2) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C25 C30 C40 C45 112.8(2) . . . . ?
C25 C30 C40 C41 -69.8(3) . . . . ?
C25 C30 C29 C28 -0.2(3) . . . . ?
C1 C2 C7 C8 98.9(2) . . . . ?
C1 C2 C7 C12 -80.1(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C1 C6 C16 176.91(18) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C7 C8 C9 -176.80(18) . . . . ?
C2 C7 C8 C13 3.4(3) . . . . ?
C2 C7 C12 C11 177.43(18) . . . . ?
C2 C7 C12 C15 -3.5(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C31 C26 C25 N3 -3.2(3) . . . . ?
C31 C26 C25 C30 -178.58(18) . . . . ?
C31 C26 C27 C28 179.31(19) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C31 C36 C35 C34 -0.6(3) . . . . ?
C16 C21 C20 C19 -0.3(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C30 C40 C45 C44 178.89(17) . . . . ?
C30 C40 C45 C48 -1.6(3) . . . . ?
C30 C40 C41 C42 -178.36(17) . . . . ?
C30 C40 C41 C46 1.3(3) . . . . ?
C30 C29 C28 C27 0.9(3) . . . . ?
C40 C30 C29 C28 -178.6(2) . . . . ?
C40 C45 C44 C43 -0.4(3) . . . . ?
C40 C41 C42 C43 -0.6(3) . . . . ?
C29 C30 C40 C45 -68.9(3) . . . . ?
C29 C30 C40 C41 108.5(2) . . . . ?
C29 C28 C27 C26 0.0(3) . . . . ?
C7 C2 C3 C4 179.01(18) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C21 C16 C6 C1 111.9(2) . . . . ?
C21 C16 C6 C5 -71.3(2) . . . . ?
C21 C16 C17 C18 -1.6(3) . . . . ?
C21 C16 C17 C22 177.97(19) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
C8 C7 C12 C15 177.5(2) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C8 C9 C10 C14 178.6(2) . . . . ?
C32 C31 C36 C35 0.8(3) . . . . ?
C32 C31 C36 C39 179.28(19) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C32 C33 C34 C38 -175.4(2) . . . . ?
C3 C2 C7 C8 -80.7(3) . . . . ?
C3 C2 C7 C12 100.3(2) . . . . ?
C27 C26 C25 N3 177.78(17) . . . . ?
C27 C26 C25 C30 2.4(3) . . . . ?
C27 C26 C31 C32 -85.8(3) . . . . ?
C27 C26 C31 C36 91.5(2) . . . . ?
C6 C1 C2 C7 -179.18(17) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C16 C21 C20 178.93(18) . . . . ?
C6 C16 C21 C24 -1.4(3) . . . . ?
C6 C16 C17 C18 -178.95(19) . . . . ?
C6 C16 C17 C22 0.6(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
C36 C31 C32 C37 -176.69(19) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C17 C16 C21 C24 -178.74(19) . . . . ?
C17 C16 C6 C1 -70.8(3) . . . . ?
C17 C16 C6 C5 106.0(2) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C16 -177.31(18) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C12 C7 C8 C9 2.2(3) . . . . ?
C12 C7 C8 C13 -177.59(19) . . . . ?
C12 C11 C10 C9 1.5(3) . . . . ?
C12 C11 C10 C14 -178.0(2) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C10 C11 C12 C15 -179.4(2) . . . . ?
C45 C40 C41 C42 -1.0(3) . . . . ?
C45 C40 C41 C46 178.67(18) . . . . ?
C45 C44 C43 C42 -1.2(3) . . . . ?
C45 C44 C43 C47 177.67(19) . . . . ?
C41 C40 C45 C44 1.5(3) . . . . ?
C41 C40 C45 C48 -179.03(19) . . . . ?
C41 C42 C43 C44 1.7(3) . . . . ?
C41 C42 C43 C47 -177.16(19) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C13 C8 C9 C10 178.79(19) . . . . ?
C37 C32 C33 C34 175.74(19) . . . . ?
C24 C21 C20 C19 180.0(2) . . . . ?
C22 C17 C18 C19 -179.2(2) . . . . ?
C39 C36 C35 C34 -179.1(2) . . . . ?
C46 C41 C42 C43 179.72(19) . . . . ?
C38 C34 C35 C36 176.3(2) . . . . ?
C48 C45 C44 C43 -179.9(2) . . . . ?
C23 C19 C20 C21 177.9(2) . . . . ?
C23 C19 C18 C17 -177.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1896482'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[AlCl2(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48.5 H51.5 Al Cl1.5 N3, C3 H7'
_chemical_formula_sum            'C51.50 H58.50 Al Cl1.50 N3'
_chemical_formula_weight         799.66
_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      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                   10.7290(7)
_cell_length_b                   11.7522(8)
_cell_length_c                   19.8810(14)
_cell_angle_alpha                100.490(3)
_cell_angle_beta                 95.000(3)
_cell_angle_gamma                111.394(2)
_cell_volume                     2262.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0954 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30651
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6024
_reflns_number_total             8178
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0073(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.074
_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)+(0.0847P)²+1.7180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Al1-C1A
 1.94 with sigma of 0.02
 C50A-C49 \\sim C51-C50A \\sim C51-C50 \\sim C50-C49
 with sigma of 0.02
 C50-C49 \\sim C51-C50
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C49 \\sim C50A \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1A \\sim Cl1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50A, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, Al1, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H51C)=Sof(H51D)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=1-FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50C)=
 Sof(H50D)=FVAR(1)
 Fixed Sof: Cl1(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51C,H51D), C51(H51A,H51B), C50A(H50A,H50B), C50(H50C,H50D)
6.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C33(H33), C27(H27), C20(H20), C35(H35), C42(H42), C28(H28), C4(H4),
 C3(H3), C18(H18), C5(H5), C9(H9), C11(H11), C44(H44)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C15(H15A,
 H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C47(H47A,H47B,H47C),
 C37(H37A,H37B,H37C), C49(H49D,H49E,H49F), C49(H49A,H49B,H49C), C1A(H1AA,H1AB,
 H1AC)
;
_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
Al1 Al 0.32966(8) 0.55630(8) 0.15405(4) 0.0248(2) Uani 1 1 d D U . . .
Cl2 Cl 0.52624(8) 0.69442(8) 0.16685(5) 0.0458(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2307(3) 0.4720(3) 0.05385(12) 0.0326(6) Uani 0.5 1 d . U P A 1
C30 C -0.0184(3) 0.5373(2) 0.25339(13) 0.0218(6) Uani 1 1 d . . . . .
C26 C 0.1107(3) 0.7219(2) 0.21105(13) 0.0231(6) Uani 1 1 d . . . . .
C25 C 0.0996(2) 0.6096(2) 0.23009(13) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.4592(3) 0.4594(3) 0.33683(14) 0.0252(6) Uani 1 1 d . . . . .
C34 C 0.4398(3) 0.9547(3) 0.12595(15) 0.0276(6) Uani 1 1 d . . . . .
C40 C -0.0473(2) 0.4096(3) 0.26718(14) 0.0235(6) Uani 1 1 d . . . . .
C16 C 0.4357(3) 0.5595(3) 0.38483(13) 0.0245(6) Uani 1 1 d . . . . .
C31 C 0.2285(3) 0.7969(2) 0.18141(14) 0.0219(6) Uani 1 1 d . . . . .
C36 C 0.2117(3) 0.7952(3) 0.10993(14) 0.0264(6) Uani 1 1 d . . . . .
C29 C -0.1188(3) 0.5854(3) 0.26049(14) 0.0274(6) Uani 1 1 d . . . . .
H29 H -0.197725 0.539692 0.277394 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5239(3) 0.6846(3) 0.39382(14) 0.0273(6) Uani 1 1 d . . . . .
C33 C 0.4540(3) 0.9540(2) 0.19570(15) 0.0273(6) Uani 1 1 d . . . . .
H33 H 0.536872 1.009093 0.225121 0.033 Uiso 1 1 calc R . . . .
C32 C 0.3524(3) 0.8764(3) 0.22436(14) 0.0265(6) Uani 1 1 d . . . . .
C27 C 0.0062(3) 0.7648(3) 0.21898(15) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.013414 0.841495 0.207147 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4474(3) 0.3308(2) 0.22254(15) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.3191(3) 0.6252(3) 0.47260(14) 0.0348(7) Uani 1 1 d . . . . .
H20 H 0.249516 0.604636 0.500123 0.042 Uiso 1 1 calc R . . . .
C1 C 0.4105(2) 0.4192(2) 0.26483(14) 0.0221(6) Uani 1 1 d . . . . .
C35 C 0.3178(3) 0.8738(3) 0.08381(15) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.306678 0.872105 0.035665 0.036 Uiso 1 1 calc R . . . .
C42 C -0.0997(3) 0.2714(3) 0.34610(17) 0.0384(8) Uani 1 1 d . . . . .
H42 H -0.106053 0.260140 0.391976 0.046 Uiso 1 1 calc R . . . .
C41 C -0.0602(3) 0.3932(3) 0.33489(15) 0.0306(7) Uani 1 1 d . . . . .
C28 C -0.1073(3) 0.6972(3) 0.24380(15) 0.0326(7) Uani 1 1 d . . . . .
H28 H -0.177423 0.727545 0.249380 0.039 Uiso 1 1 calc R . . . .
C45 C -0.0758(3) 0.3058(3) 0.21292(15) 0.0280(6) Uani 1 1 d . . . . .
C19 C 0.4025(3) 0.7503(3) 0.48005(15) 0.0350(7) Uani 1 1 d . . . . .
C39 C 0.0805(3) 0.7120(3) 0.06167(15) 0.0366(7) Uani 1 1 d . . . . .
H39A H 0.041402 0.632362 0.075735 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.098425 0.695746 0.014104 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.016562 0.754007 0.063826 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.5794(3) 0.3199(3) 0.32373(17) 0.0382(7) Uani 1 1 d . . . . .
H4 H 0.636750 0.285677 0.344175 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5336(3) 0.2835(3) 0.25276(17) 0.0339(7) Uani 1 1 d . . . . .
H3 H 0.561430 0.225737 0.224601 0.041 Uiso 1 1 calc R . . . .
C12 C 0.2580(3) 0.1879(3) 0.12702(16) 0.0310(7) Uani 1 1 d . . . . .
C38 C 0.5514(3) 1.0405(3) 0.09600(17) 0.0362(7) Uani 1 1 d . . . . .
H38A H 0.575946 0.990511 0.058428 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.630957 1.087834 0.132359 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.519844 1.099121 0.077715 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.3899(3) 0.2820(3) 0.14688(14) 0.0261(6) Uani 1 1 d . . . . .
C18 C 0.5055(3) 0.7774(3) 0.44103(14) 0.0327(7) Uani 1 1 d . . . . .
H18 H 0.565658 0.862378 0.446671 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4673(3) 0.3216(3) 0.09598(15) 0.0293(6) Uani 1 1 d . . . . .
C21 C 0.3338(3) 0.5288(3) 0.42617(14) 0.0303(7) Uani 1 1 d . . . . .
C5 C 0.5418(3) 0.4054(3) 0.36450(16) 0.0337(7) Uani 1 1 d . . . . .
H5 H 0.573105 0.428582 0.413132 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6410(3) 0.7192(3) 0.35432(17) 0.0392(8) Uani 1 1 d . . . . .
H22A H 0.686726 0.810824 0.363778 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.606869 0.685632 0.304485 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.705533 0.683584 0.369035 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.4093(3) 0.2717(3) 0.02627(16) 0.0344(7) Uani 1 1 d . . . . .
H9 H 0.461159 0.299208 -0.008277 0.041 Uiso 1 1 calc R . . . .
C43 C -0.1293(3) 0.1685(3) 0.29323(19) 0.0411(8) Uani 1 1 d . . . . .
C11 C 0.2047(3) 0.1410(3) 0.05712(16) 0.0363(7) Uani 1 1 d . . . . .
H11 H 0.115371 0.078189 0.043738 0.044 Uiso 1 1 calc R . . . .
C44 C -0.1160(3) 0.1867(3) 0.22679(18) 0.0364(7) Uani 1 1 d . . . . .
H44 H -0.134839 0.116040 0.189720 0.044 Uiso 1 1 calc R . . . .
C46 C -0.0323(3) 0.5023(3) 0.39447(15) 0.0411(8) Uani 1 1 d . . . . .
H46A H 0.052179 0.571049 0.392416 0.062 Uiso 1 1 calc GR . . . .
H46B H -0.023471 0.476591 0.438245 0.062 Uiso 1 1 calc GR . . . .
H46C H -0.107492 0.530782 0.391738 0.062 Uiso 1 1 calc GR . . . .
C48 C -0.0647(3) 0.3175(3) 0.13893(15) 0.0382(7) Uani 1 1 d . . . . .
H48A H 0.026559 0.326706 0.130178 0.057 Uiso 1 1 calc GR . . . .
H48B H -0.081528 0.391266 0.131698 0.057 Uiso 1 1 calc GR . . . .
H48C H -0.132081 0.241924 0.106969 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.2773(3) 0.1824(3) 0.00610(16) 0.0360(7) Uani 1 1 d . . . . .
C13 C 0.6124(3) 0.4157(3) 0.11536(18) 0.0406(8) Uani 1 1 d . . . . .
H13A H 0.670432 0.375468 0.132366 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.618163 0.486692 0.151808 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.642959 0.445840 0.074470 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.2458(3) 0.3945(3) 0.42146(19) 0.0456(8) Uani 1 1 d . . . . .
H24A H 0.301719 0.351114 0.436709 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.201054 0.354022 0.373322 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.176924 0.390471 0.451269 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.1794(3) 0.1353(3) 0.18119(18) 0.0437(8) Uani 1 1 d . . . . .
H15A H 0.090946 0.070199 0.158460 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.165975 0.202802 0.212705 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.230251 0.098821 0.207620 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.3821(4) 0.8523(4) 0.52966(19) 0.0547(10) Uani 1 1 d . . . . .
H23A H 0.470153 0.912337 0.556244 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.323067 0.815288 0.561496 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.339822 0.895804 0.503601 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.2147(4) 0.1339(4) -0.06970(17) 0.0518(9) Uani 1 1 d . . . . .
H14A H 0.142924 0.050069 -0.076690 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.284639 0.129090 -0.097369 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.175857 0.190927 -0.084259 0.078 Uiso 1 1 calc GR . . . .
C47 C -0.1734(4) 0.0368(3) 0.3062(3) 0.0631(11) Uani 1 1 d . . . . .
H47A H -0.093164 0.017806 0.316661 0.095 Uiso 1 1 calc GR . . . .
H47B H -0.232845 -0.024245 0.264706 0.095 Uiso 1 1 calc GR . . . .
H47C H -0.222651 0.032043 0.345529 0.095 Uiso 1 1 calc GR . . . .
N3 N 0.2078(2) 0.57059(19) 0.21849(11) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.2425(2) 0.50612(19) 0.25915(11) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.3320(2) 0.47128(19) 0.22908(11) 0.0201(5) Uani 1 1 d . . . . .
C37 C 0.3768(3) 0.8765(3) 0.30005(16) 0.0413(8) Uani 1 1 d . . . . .
H37A H 0.409582 0.810417 0.305460 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.291779 0.860754 0.318467 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.444974 0.958232 0.325534 0.062 Uiso 1 1 calc GR . . . .
C51 C 0.0397(7) -0.0088(12) 0.4798(5) 0.167(4) Uani 1 1 d D U . . .
H51C H -0.016758 -0.079295 0.440472 0.201 Uiso 0.472(11) 1 calc R . P B 2
H51D H 0.100627 -0.038789 0.505070 0.201 Uiso 0.472(11) 1 calc R . P B 2
H51A H 0.079776 -0.051900 0.508122 0.201 Uiso 0.528(11) 1 calc R . P B 1
H51B H 0.107596 0.078816 0.491888 0.201 Uiso 0.528(11) 1 calc R . P B 1
C49 C 0.1862(10) 0.0512(8) 0.3896(5) 0.169(4) Uani 1 1 d D U . . .
H49D H 0.231157 -0.003787 0.400692 0.253 Uiso 0.472(11) 1 calc GR . P B 2
H49E H 0.252892 0.126100 0.379240 0.253 Uiso 0.472(11) 1 calc GR . P B 2
H49F H 0.114516 0.006169 0.349035 0.253 Uiso 0.472(11) 1 calc GR . P B 2
H49A H 0.167515 0.127788 0.397463 0.253 Uiso 0.528(11) 1 calc GR . P B 1
H49B H 0.180935 0.020577 0.339707 0.253 Uiso 0.528(11) 1 calc GR . P B 1
H49C H 0.277365 0.069704 0.413772 0.253 Uiso 0.528(11) 1 calc GR . P B 1
C50A C 0.1254(11) 0.0895(10) 0.4500(6) 0.103(4) Uani 0.472(11) 1 d D U P B 2
H50A H 0.200453 0.149096 0.487098 0.123 Uiso 0.472(11) 1 calc R . P B 2
H50B H 0.071114 0.135997 0.435512 0.123 Uiso 0.472(11) 1 calc R . P B 2
C50 C 0.0831(13) -0.0476(13) 0.4167(6) 0.141(5) Uani 0.528(11) 1 d D U P B 1
H50C H 0.001644 -0.090661 0.380218 0.169 Uiso 0.528(11) 1 calc R . P B 1
H50D H 0.120898 -0.110782 0.423547 0.169 Uiso 0.528(11) 1 calc R . P B 1
C1A C 0.243(2) 0.480(2) 0.0579(8) 0.098(7) Uani 0.5 1 d D U P A 2
H1AA H 0.172197 0.511240 0.046488 0.147 Uiso 0.5 1 calc GR . P A 2
H1AB H 0.202175 0.388859 0.051122 0.147 Uiso 0.5 1 calc GR . P A 2
H1AC H 0.310944 0.502799 0.027465 0.147 Uiso 0.5 1 calc GR . 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
Al1 Cl2 2.0991(11) . ?
Al1 Cl1 2.055(3) . ?
Al1 N3 1.937(2) . ?
Al1 N1 1.944(2) . ?
Al1 C1A 1.945(14) . ?
C30 C25 1.414(4) . ?
C30 C40 1.499(4) . ?
C30 C29 1.394(4) . ?
C26 C25 1.404(4) . ?
C26 C31 1.492(4) . ?
C26 C27 1.397(4) . ?
C25 N3 1.417(3) . ?
C6 C16 1.486(4) . ?
C6 C1 1.410(4) . ?
C6 C5 1.393(4) . ?
C34 C33 1.383(4) . ?
C34 C35 1.389(4) . ?
C34 C38 1.506(4) . ?
C40 C41 1.406(4) . ?
C40 C45 1.392(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.406(4) . ?
C31 C36 1.412(4) . ?
C31 C32 1.405(4) . ?
C36 C35 1.389(4) . ?
C36 C39 1.509(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.377(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.509(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(4) . ?
C32 C37 1.505(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C2 C1 1.408(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.496(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(4) . ?
C20 C21 1.392(4) . ?
C1 N1 1.421(3) . ?
C35 H35 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.402(4) . ?
C42 C43 1.367(5) . ?
C41 C46 1.498(4) . ?
C28 H28 0.9500 . ?
C45 C44 1.394(4) . ?
C45 C48 1.513(4) . ?
C19 C18 1.381(4) . ?
C19 C23 1.502(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.386(4) . ?
C4 C5 1.373(4) . ?
C3 H3 0.9500 . ?
C12 C7 1.408(4) . ?
C12 C11 1.384(4) . ?
C12 C15 1.508(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C7 C8 1.402(4) . ?
C18 H18 0.9500 . ?
C8 C9 1.393(4) . ?
C8 C13 1.510(4) . ?
C21 C24 1.494(4) . ?
C5 H5 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C43 C44 1.387(5) . ?
C43 C47 1.522(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(4) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C10 C14 1.510(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N3 N2 1.320(3) . ?
N2 N1 1.321(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C51 C51 1.266(16) 2_556 ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50A 1.449(12) . ?
C51 C50 1.430(11) . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50A 1.492(11) . ?
C49 C50 1.503(12) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Al1 Cl2 116.71(10) . . ?
N3 Al1 Cl2 121.21(8) . . ?
N3 Al1 Cl1 112.99(11) . . ?
N3 Al1 N1 65.07(9) . . ?
N3 Al1 C1A 115.1(7) . . ?
N1 Al1 Cl2 105.71(7) . . ?
N1 Al1 Cl1 125.81(12) . . ?
C1A Al1 Cl2 114.3(7) . . ?
C1A Al1 N1 127.4(7) . . ?
C25 C30 C40 125.1(2) . . ?
C29 C30 C25 117.5(2) . . ?
C29 C30 C40 117.4(2) . . ?
C25 C26 C31 123.0(2) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 C31 118.1(2) . . ?
C30 C25 N3 123.5(2) . . ?
C26 C25 C30 120.8(2) . . ?
C26 C25 N3 115.4(2) . . ?
C1 C6 C16 125.2(2) . . ?
C5 C6 C16 117.4(2) . . ?
C5 C6 C1 117.3(2) . . ?
C33 C34 C35 117.8(3) . . ?
C33 C34 C38 121.7(3) . . ?
C35 C34 C38 120.4(3) . . ?
C41 C40 C30 119.0(3) . . ?
C45 C40 C30 120.8(2) . . ?
C45 C40 C41 119.8(3) . . ?
C17 C16 C6 119.5(2) . . ?
C17 C16 C21 119.5(3) . . ?
C21 C16 C6 120.7(2) . . ?
C36 C31 C26 119.3(2) . . ?
C32 C31 C26 121.0(2) . . ?
C32 C31 C36 119.5(2) . . ?
C31 C36 C39 121.6(2) . . ?
C35 C36 C31 119.1(2) . . ?
C35 C36 C39 119.3(2) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.1(3) . . ?
C28 C29 H29 118.9 . . ?
C16 C17 C22 120.7(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C22 119.9(3) . . ?
C34 C33 H33 118.7 . . ?
C34 C33 C32 122.6(3) . . ?
C32 C33 H33 118.7 . . ?
C31 C32 C37 121.2(3) . . ?
C33 C32 C31 118.9(2) . . ?
C33 C32 C37 119.9(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C1 C2 C7 121.5(2) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 119.5(2) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C6 C1 N1 123.3(2) . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 N1 115.4(2) . . ?
C34 C35 C36 122.0(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C43 C42 C41 122.2(3) . . ?
C40 C41 C46 121.4(3) . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 C46 120.0(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C40 C45 C44 119.2(3) . . ?
C40 C45 C48 122.3(3) . . ?
C44 C45 C48 118.5(3) . . ?
C20 C19 C23 120.9(3) . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C23 121.4(3) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C7 C12 C15 120.2(3) . . ?
C11 C12 C7 118.9(3) . . ?
C11 C12 C15 120.8(3) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C7 C2 118.5(3) . . ?
C8 C7 C2 121.6(2) . . ?
C8 C7 C12 119.8(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C7 C8 C13 121.3(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C13 119.6(3) . . ?
C16 C21 C24 120.3(3) . . ?
C20 C21 C16 118.8(3) . . ?
C20 C21 C24 120.9(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C42 C43 C44 118.3(3) . . ?
C42 C43 C47 121.5(3) . . ?
C44 C43 C47 120.2(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C9 C10 C14 120.5(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C14 121.2(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 N3 Al1 144.03(17) . . ?
N2 N3 Al1 95.39(14) . . ?
N2 N3 C25 120.1(2) . . ?
N3 N2 N1 104.44(19) . . ?
C1 N1 Al1 142.44(17) . . ?
N2 N1 Al1 95.05(14) . . ?
N2 N1 C1 120.2(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C51 C51 H51C 106.7 2_556 . ?
C51 C51 H51D 106.7 2_556 . ?
C51 C51 H51A 96.5 2_556 . ?
C51 C51 H51B 96.5 2_556 . ?
C51 C51 C50A 122.6(17) 2_556 . ?
C51 C51 C50 158.8(12) 2_556 . ?
H51C C51 H51D 106.6 . . ?
H51A C51 H51B 103.4 . . ?
C50A C51 H51C 106.7 . . ?
C50A C51 H51D 106.7 . . ?
C50 C51 H51A 96.5 . . ?
C50 C51 H51B 96.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50A C49 H49D 109.5 . . ?
C50A C49 H49E 109.5 . . ?
C50A C49 H49F 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C51 C50A C49 117.6(8) . . ?
C51 C50A H50A 107.9 . . ?
C51 C50A H50B 107.9 . . ?
C49 C50A H50A 107.9 . . ?
C49 C50A H50B 107.9 . . ?
H50A C50A H50B 107.2 . . ?
C51 C50 C49 118.1(10) . . ?
C51 C50 H50C 107.8 . . ?
C51 C50 H50D 107.8 . . ?
C49 C50 H50C 107.8 . . ?
C49 C50 H50D 107.8 . . ?
H50C C50 H50D 107.1 . . ?
Al1 C1A H1AA 109.5 . . ?
Al1 C1A H1AB 109.5 . . ?
Al1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1896491'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[Tl(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 N3 Tl, 0.5(C7 H8)'
_chemical_formula_sum            'C51.50 H54 N3 Tl'
_chemical_formula_weight         919.34
_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'
Tl Tl -2.8358 9.6688 '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                   10.558(2)
_cell_length_b                   11.470(2)
_cell_length_c                   20.162(3)
_cell_angle_alpha                102.694(7)
_cell_angle_beta                 95.730(7)
_cell_angle_gamma                110.677(8)
_cell_volume                     2185.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.703
_cell_measurement_theta_min      2.480
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0746 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.8082. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30536
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      183.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7038
_reflns_number_total             9447
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.027
_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)+(0.0542P)²+1.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C55 = C55-C54 = C54-C53 = C53-C52 = C52-C51 = C51-C50
 1.4 with sigma of 0.01
 Tl-N1 \\sim Tl1A-N1 \\sim Tl-N3 \\sim Tl1A-N3
 with sigma of 0.02
 C50-C52 \\sim C50-C54 \\sim C51-C53 \\sim C55-C51 \\sim C54-C52 \\sim C55-C53
 with sigma of 0.04
 C49-C51 \\sim C49-C55
 with sigma of 0.04
3. Restrained planarity
 C49, C50, C55, C54, C53, C52, C51
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C55 \\sim C54 \\sim C53 \\sim C52 \\sim C51: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C49, C50, C55, C54, C53, C52, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Tl)=1-FVAR(1)
 Sof(Tl1A)=FVAR(1)
 Fixed Sof: C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5) C55(0.5) H55(0.5)
 C54(0.5) H54(0.5) C53(0.5) H53(0.5) C52(0.5) H52(0.5) C51(0.5) H51(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C5(H5), C28(H28), C29(H29), C42(H42), C35(H35), C18(H18), C44(H44),
 C33(H33), C20(H20), C3(H3), C4(H4), C11(H11), C9(H9), C55(H55), C54(H54),
 C53(H53), C52(H52), C51(H51)
7.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C46(H46A,H46B,
 H46C), C24(H24A,H24B,H24C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C13(H13A,
 H13B,H13C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C),
 C38(H38A,H38B,H38C), C49(H49A,H49B,H49C)
;
_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
Tl1A Tl 0.6840(5) 0.4452(5) 0.38968(17) 0.0835(6) Uani 0.480(7) 1 d D . P A 1
N2 N 0.7585(2) 0.4851(2) 0.25315(12) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.6755(2) 0.5292(2) 0.28499(12) 0.0249(5) Uani 1 1 d D . . . .
N3 N 0.8083(2) 0.4287(2) 0.29243(12) 0.0236(5) Uani 1 1 d D . . . .
C25 C 0.9097(3) 0.3822(3) 0.27239(13) 0.0220(6) Uani 1 1 d . . . . .
C31 C 1.0433(3) 0.5733(3) 0.22698(15) 0.0250(6) Uani 1 1 d . . . . .
C1 C 0.5951(3) 0.5817(3) 0.25076(15) 0.0262(6) Uani 1 1 d . . . . .
C26 C 1.0212(3) 0.4470(3) 0.24360(14) 0.0234(6) Uani 1 1 d . . . . .
C30 C 0.9010(3) 0.2675(3) 0.29025(14) 0.0243(6) Uani 1 1 d . . . . .
C6 C 0.5462(3) 0.5474(3) 0.17849(16) 0.0313(7) Uani 1 1 d . . . . .
C40 C 0.7840(3) 0.1995(3) 0.32249(15) 0.0252(6) Uani 1 1 d . . . . .
C36 C 1.0404(3) 0.5775(3) 0.15772(16) 0.0292(7) Uani 1 1 d . . . . .
C16 C 0.5772(3) 0.4524(3) 0.12587(15) 0.0306(7) Uani 1 1 d . . . . .
C2 C 0.5515(3) 0.6664(3) 0.29548(17) 0.0309(7) Uani 1 1 d . . . . .
C41 C 0.8007(3) 0.2170(3) 0.39410(16) 0.0303(7) Uani 1 1 d . . . . .
C27 C 1.1189(3) 0.3925(3) 0.23154(16) 0.0293(7) Uani 1 1 d . . . . .
H27 H 1.194538 0.434937 0.211973 0.035 Uiso 1 1 calc R . . . .
C32 C 1.0746(3) 0.6873(3) 0.27926(16) 0.0303(7) Uani 1 1 d . . . . .
C5 C 0.4565(3) 0.6012(4) 0.15432(19) 0.0410(8) Uani 1 1 d . . . . .
H5 H 0.424324 0.580262 0.105812 0.049 Uiso 1 1 calc R . . . .
C28 C 1.1085(3) 0.2782(3) 0.24734(17) 0.0333(7) Uani 1 1 d . . . . .
H28 H 1.175630 0.242600 0.238074 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6031(3) 0.7054(3) 0.37222(17) 0.0310(7) Uani 1 1 d . . . . .
C45 C 0.6566(3) 0.1155(3) 0.27992(16) 0.0313(7) Uani 1 1 d . . . . .
C19 C 0.6185(4) 0.2709(4) 0.02074(17) 0.0461(9) Uani 1 1 d . . . . .
C29 C 0.9996(3) 0.2161(3) 0.27674(16) 0.0308(7) Uani 1 1 d . . . . .
H29 H 0.992502 0.137865 0.287686 0.037 Uiso 1 1 calc R . . . .
C39 C 1.0086(4) 0.4577(4) 0.09956(17) 0.0426(8) Uani 1 1 d . . . . .
H39A H 1.090044 0.435453 0.099106 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.983502 0.473847 0.055316 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.931470 0.385744 0.106379 0.064 Uiso 1 1 calc GR . . . .
C42 C 0.6911(4) 0.1499(3) 0.42183(17) 0.0367(8) Uani 1 1 d . . . . .
H42 H 0.703103 0.161868 0.470525 0.044 Uiso 1 1 calc R . . . .
C35 C 1.0671(3) 0.6965(4) 0.14271(19) 0.0391(8) Uani 1 1 d . . . . .
H35 H 1.063719 0.699119 0.095811 0.047 Uiso 1 1 calc R . . . .
C17 C 0.6570(3) 0.4940(4) 0.07792(16) 0.0373(8) Uani 1 1 d . . . . .
C18 C 0.6769(4) 0.4017(4) 0.02641(17) 0.0445(9) Uani 1 1 d . . . . .
H18 H 0.732563 0.430090 -0.005657 0.053 Uiso 1 1 calc R . . . .
C44 C 0.5497(3) 0.0520(3) 0.30953(18) 0.0367(7) Uani 1 1 d . . . . .
H44 H 0.463014 -0.002900 0.280387 0.044 Uiso 1 1 calc R . . . .
C21 C 0.5157(3) 0.3195(3) 0.12033(16) 0.0353(7) Uani 1 1 d . . . . .
C34 C 1.0980(4) 0.8091(4) 0.1932(2) 0.0435(9) Uani 1 1 d . . . . .
C12 C 0.5220(3) 0.6476(3) 0.41538(17) 0.0350(7) Uani 1 1 d . . . . .
C43 C 0.5641(3) 0.0654(3) 0.38004(18) 0.0362(7) Uani 1 1 d . . . . .
C33 C 1.1013(3) 0.8031(3) 0.2617(2) 0.0380(8) Uani 1 1 d . . . . .
H33 H 1.122609 0.880467 0.297348 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5387(4) 0.2322(4) 0.06812(18) 0.0447(9) Uani 1 1 d . . . . .
H20 H 0.497989 0.142404 0.064928 0.054 Uiso 1 1 calc R . . . .
C8 C 0.7356(3) 0.8041(3) 0.40140(19) 0.0382(8) Uani 1 1 d . . . . .
C37 C 1.0803(4) 0.6895(3) 0.35471(17) 0.0389(8) Uani 1 1 d . . . . .
H37A H 0.987466 0.668875 0.365140 0.058 Uiso 1 1 calc GR . . . .
H37B H 1.141671 0.775800 0.383814 0.058 Uiso 1 1 calc GR . . . .
H37C H 1.115539 0.625112 0.364120 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.4609(3) 0.7155(3) 0.2684(2) 0.0400(8) Uani 1 1 d . . . . .
H3 H 0.431456 0.772178 0.298872 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4137(4) 0.6830(4) 0.1981(2) 0.0464(9) Uani 1 1 d . . . . .
H4 H 0.351873 0.716862 0.180070 0.056 Uiso 1 1 calc R . . . .
C10 C 0.7021(4) 0.7807(4) 0.51618(19) 0.0453(9) Uani 1 1 d . . . . .
C11 C 0.5728(4) 0.6859(4) 0.48672(18) 0.0414(8) Uani 1 1 d . . . . .
H11 H 0.516786 0.645554 0.515787 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7212(4) 0.6360(4) 0.0807(2) 0.0538(10) Uani 1 1 d . . . . .
H22A H 0.649782 0.663583 0.063058 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.792155 0.649173 0.052110 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.763357 0.687180 0.128744 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.7806(4) 0.8381(4) 0.4724(2) 0.0452(9) Uani 1 1 d . . . . .
H9 H 0.869556 0.903880 0.492063 0.054 Uiso 1 1 calc R . . . .
C46 C 0.9375(4) 0.3078(4) 0.44191(18) 0.0485(9) Uani 1 1 d . . . . .
H46A H 1.002216 0.264033 0.440890 0.073 Uiso 1 1 calc GR . . . .
H46B H 0.922402 0.331807 0.489320 0.073 Uiso 1 1 calc GR . . . .
H46C H 0.975801 0.385987 0.426300 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.4252(4) 0.2711(4) 0.1697(2) 0.0494(9) Uani 1 1 d . . . . .
H24A H 0.482913 0.286866 0.214470 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.371010 0.177912 0.150629 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.362687 0.316914 0.176009 0.074 Uiso 1 1 calc GR . . . .
C48 C 0.6373(4) 0.0892(4) 0.20211(19) 0.0535(11) Uani 1 1 d . . . . .
H48A H 0.671287 0.171587 0.189985 0.080 Uiso 1 1 calc GR . . . .
H48B H 0.539026 0.042091 0.181480 0.080 Uiso 1 1 calc GR . . . .
H48C H 0.688971 0.037017 0.184350 0.080 Uiso 1 1 calc GR . . . .
C47 C 0.4483(4) -0.0130(4) 0.4099(2) 0.0484(9) Uani 1 1 d . . . . .
H47A H 0.471586 -0.080376 0.424305 0.073 Uiso 1 1 calc GR . . . .
H47B H 0.363107 -0.053493 0.374755 0.073 Uiso 1 1 calc GR . . . .
H47C H 0.434904 0.044009 0.450170 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.8230(4) 0.8724(4) 0.3560(2) 0.0520(10) Uani 1 1 d . . . . .
H13A H 0.839567 0.808887 0.320508 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.911395 0.936027 0.384443 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.774765 0.916820 0.333602 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.3813(4) 0.5407(4) 0.3858(2) 0.0527(10) Uani 1 1 d . . . . .
H15A H 0.319039 0.576036 0.366124 0.079 Uiso 1 1 calc GR . . . .
H15B H 0.344447 0.504033 0.422632 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.389221 0.472742 0.349357 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.6429(6) 0.1742(5) -0.0351(2) 0.0745(14) Uani 1 1 d . . . . .
H23A H 0.672063 0.213267 -0.072516 0.112 Uiso 1 1 calc GR . . . .
H23B H 0.557275 0.097182 -0.053660 0.112 Uiso 1 1 calc GR . . . .
H23C H 0.715053 0.149408 -0.015569 0.112 Uiso 1 1 calc GR . . . .
C14 C 0.7549(5) 0.8194(5) 0.5931(2) 0.0620(12) Uani 1 1 d . . . . .
H14A H 0.679262 0.819843 0.617489 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.828374 0.906247 0.607042 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.791480 0.757414 0.604792 0.093 Uiso 1 1 calc GR . . . .
C38 C 1.1277(5) 0.9371(4) 0.1756(3) 0.0699(13) Uani 1 1 d . . . . .
H38A H 1.145953 0.928281 0.128421 0.105 Uiso 1 1 calc GR . . . .
H38B H 1.208630 1.004446 0.208404 0.105 Uiso 1 1 calc GR . . . .
H38C H 1.047766 0.961205 0.178658 0.105 Uiso 1 1 calc GR . . . .
Tl Tl 0.71789(14) 0.48298(17) 0.40008(6) 0.0469(3) Uani 0.520(7) 1 d D . P A 2
C49 C 0.8200(19) -0.006(2) 0.0644(11) 0.180(9) Uani 0.5 1 d D U P B -1
H49A H 0.837976 -0.031734 0.106680 0.269 Uiso 0.5 1 calc GR . P B -1
H49B H 0.732924 -0.070713 0.035065 0.269 Uiso 0.5 1 calc GR . P B -1
H49C H 0.813672 0.078587 0.076871 0.269 Uiso 0.5 1 calc GR . P B -1
C50 C 0.9316(10) 0.0003(10) 0.0271(5) 0.072(3) Uani 0.5 1 d D U P B -1
C55 C 1.0485(11) 0.1141(13) 0.0463(8) 0.064(3) Uani 0.5 1 d D U P B -1
H55 H 1.053381 0.186068 0.081956 0.077 Uiso 0.5 1 calc R . P B -1
C54 C 1.1560(10) 0.1210(11) 0.0133(6) 0.072(3) Uani 0.5 1 d D U P B -1
H54 H 1.237500 0.197756 0.028222 0.087 Uiso 0.5 1 calc R . P B -1
C53 C 1.1522(16) 0.0238(13) -0.0397(7) 0.097(4) Uani 0.5 1 d D U P B -1
H53 H 1.227060 0.034149 -0.063415 0.116 Uiso 0.5 1 calc R . P B -1
C52 C 1.0378(16) -0.0906(13) -0.0587(7) 0.108(4) Uani 0.5 1 d D U P B -1
H52 H 1.035991 -0.161972 -0.093757 0.129 Uiso 0.5 1 calc R . P B -1
C51 C 0.9241(16) -0.1022(14) -0.0266(8) 0.090(5) Uani 0.5 1 d D U P B -1
H51 H 0.842995 -0.179252 -0.041432 0.109 Uiso 0.5 1 calc R . P B -1


_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
Tl1A N1 2.512(3) . ?
Tl1A N3 2.476(3) . ?
N2 N1 1.311(3) . ?
N2 N3 1.306(3) . ?
N1 C1 1.409(3) . ?
N1 Tl 2.523(3) . ?
N3 C25 1.410(3) . ?
N3 Tl 2.500(3) . ?
C25 C26 1.409(4) . ?
C25 C30 1.413(4) . ?
C31 C26 1.502(4) . ?
C31 C36 1.405(4) . ?
C31 C32 1.396(4) . ?
C1 C6 1.414(4) . ?
C1 C2 1.407(4) . ?
C26 C27 1.397(4) . ?
C30 C40 1.503(4) . ?
C30 C29 1.387(4) . ?
C6 C16 1.494(5) . ?
C6 C5 1.403(4) . ?
C40 C41 1.397(4) . ?
C40 C45 1.402(4) . ?
C36 C39 1.504(5) . ?
C36 C35 1.401(5) . ?
C16 C17 1.398(4) . ?
C16 C21 1.403(5) . ?
C2 C7 1.499(5) . ?
C2 C3 1.394(4) . ?
C41 C42 1.391(5) . ?
C41 C46 1.522(5) . ?
C27 C28 1.386(4) . ?
C32 C33 1.390(5) . ?
C32 C37 1.511(5) . ?
C5 C4 1.371(5) . ?
C28 C29 1.387(5) . ?
C7 C12 1.389(5) . ?
C7 C8 1.418(5) . ?
C45 C44 1.381(5) . ?
C45 C48 1.510(5) . ?
C19 C18 1.378(6) . ?
C19 C20 1.379(5) . ?
C19 C23 1.509(6) . ?
C42 C43 1.395(5) . ?
C35 C34 1.367(6) . ?
C17 C18 1.400(5) . ?
C17 C22 1.513(5) . ?
C44 C43 1.383(5) . ?
C21 C20 1.389(5) . ?
C21 C24 1.506(5) . ?
C34 C33 1.395(5) . ?
C34 C38 1.518(5) . ?
C12 C11 1.397(5) . ?
C12 C15 1.510(5) . ?
C43 C47 1.509(5) . ?
C8 C9 1.385(5) . ?
C8 C13 1.509(5) . ?
C3 C4 1.375(5) . ?
C10 C11 1.380(5) . ?
C10 C9 1.383(6) . ?
C10 C14 1.504(5) . ?
C49 C50 1.45(2) . ?
C50 C55 1.386(9) . ?
C50 C51 1.385(9) . ?
C55 C54 1.359(9) . ?
C54 C53 1.350(9) . ?
C53 C52 1.377(9) . ?
C52 C51 1.398(9) . ?

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
N3 Tl1A N1 50.30(8) . . ?
N3 N2 N1 108.2(2) . . ?
N2 N1 Tl1A 99.71(16) . . ?
N2 N1 C1 120.2(2) . . ?
N2 N1 Tl 100.04(15) . . ?
C1 N1 Tl1A 138.75(19) . . ?
C1 N1 Tl 139.76(19) . . ?
N2 N3 Tl1A 101.63(17) . . ?
N2 N3 C25 119.4(2) . . ?
N2 N3 Tl 101.34(16) . . ?
C25 N3 Tl1A 138.94(18) . . ?
C25 N3 Tl 137.69(17) . . ?
N3 C25 C30 114.4(2) . . ?
C26 C25 N3 125.2(3) . . ?
C26 C25 C30 120.1(2) . . ?
C36 C31 C26 118.9(3) . . ?
C32 C31 C26 121.3(3) . . ?
C32 C31 C36 119.7(3) . . ?
N1 C1 C6 126.1(3) . . ?
C2 C1 N1 114.3(3) . . ?
C2 C1 C6 119.4(3) . . ?
C25 C26 C31 123.7(2) . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 C31 118.1(3) . . ?
C25 C30 C40 120.3(2) . . ?
C29 C30 C25 119.8(3) . . ?
C29 C30 C40 119.8(3) . . ?
C1 C6 C16 124.8(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C16 117.2(3) . . ?
C41 C40 C30 121.1(3) . . ?
C41 C40 C45 119.4(3) . . ?
C45 C40 C30 119.5(3) . . ?
C31 C36 C39 121.8(3) . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C39 119.4(3) . . ?
C17 C16 C6 120.2(3) . . ?
C17 C16 C21 119.6(3) . . ?
C21 C16 C6 119.9(3) . . ?
C1 C2 C7 120.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 119.6(3) . . ?
C40 C41 C46 120.8(3) . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 C46 119.7(3) . . ?
C28 C27 C26 121.8(3) . . ?
C31 C32 C37 122.3(3) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 C37 118.5(3) . . ?
C4 C5 C6 122.4(3) . . ?
C27 C28 C29 119.8(3) . . ?
C12 C7 C2 121.0(3) . . ?
C12 C7 C8 119.5(3) . . ?
C8 C7 C2 119.6(3) . . ?
C40 C45 C48 120.7(3) . . ?
C44 C45 C40 119.4(3) . . ?
C44 C45 C48 119.8(3) . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C23 120.7(4) . . ?
C20 C19 C23 121.5(4) . . ?
C28 C29 C30 120.4(3) . . ?
C41 C42 C43 121.7(3) . . ?
C34 C35 C36 122.3(3) . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 C22 121.2(3) . . ?
C18 C17 C22 119.8(3) . . ?
C19 C18 C17 122.2(3) . . ?
C45 C44 C43 122.4(3) . . ?
C16 C21 C24 120.9(3) . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C24 120.1(3) . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 C38 121.3(4) . . ?
C33 C34 C38 120.7(4) . . ?
C7 C12 C11 119.7(3) . . ?
C7 C12 C15 120.7(3) . . ?
C11 C12 C15 119.6(3) . . ?
C42 C43 C47 121.5(3) . . ?
C44 C43 C42 117.5(3) . . ?
C44 C43 C47 120.9(3) . . ?
C32 C33 C34 122.0(3) . . ?
C19 C20 C21 122.5(4) . . ?
C7 C8 C13 120.5(3) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C13 121.2(3) . . ?
C4 C3 C2 120.8(3) . . ?
C5 C4 C3 119.4(3) . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 C14 120.8(4) . . ?
C9 C10 C14 121.6(4) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C9 C8 123.1(3) . . ?
N3 Tl N1 49.92(8) . . ?
C55 C50 C49 118.0(12) . . ?
C51 C50 C49 122.2(13) . . ?
C51 C50 C55 119.9(9) . . ?
C54 C55 C50 118.9(10) . . ?
C53 C54 C55 123.0(12) . . ?
C54 C53 C52 118.8(12) . . ?
C53 C52 C51 120.3(12) . . ?
C50 C51 C52 119.0(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1896483'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[AlMe2(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H56 Al N3, 0.5(C5 H12)'
_chemical_formula_sum            'C52.50 H62 Al N3'
_chemical_formula_weight         762.03
_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'
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                   10.7943(5)
_cell_length_b                   11.7863(6)
_cell_length_c                   19.6677(9)
_cell_angle_alpha                98.246(2)
_cell_angle_beta                 96.521(2)
_cell_angle_gamma                111.357(2)
_cell_volume                     2268.68(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1219 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.9552. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45171
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7920
_reflns_number_total             9887
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9887
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.025
_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)+(0.0754P)²+1.2434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1540
_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. Restrained distances
 C51-C52 = C52-C53 = C53-C54 = C54-C55
 1.5 with sigma of 0.01
 C51-C53 \\sim C53-C55 \\sim C52-C54
 with sigma of 0.04
3. Restrained planarity
 C51, C52, C53, C54, C55
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5)
 H55A(0.5) H55B(0.5) H55C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
7.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C33(H33), C35(H35), C20(H20), C28(H28), C18(H18), C5(H5),
 C44(H44), C9(H9), C11(H11), C3(H3), C4(H4), C42(H42)
7.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C38(H38A,H38B,
 H38C), C48(H48A,H48B,H48C), C15(H15A,H15B,H15C), C50(H50A,H50B,H50C), C37(H37A,
 H37B,H37C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C),
 C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C47(H47A,H47B,H47C), C51(H51A,H51B,
 H51C), C55(H55A,H55B,H55C)
;
_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
Al1 Al 0.17643(5) 0.42523(5) 0.34617(3) 0.02711(13) Uani 1 1 d . . . . .
N3 N 0.30153(13) 0.41983(12) 0.28168(6) 0.0218(3) Uani 1 1 d . . . . .
N1 N 0.17740(13) 0.51915(12) 0.27046(7) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.26605(13) 0.48666(12) 0.24097(7) 0.0222(3) Uani 1 1 d . . . . .
C25 C 0.40884(15) 0.38238(15) 0.26963(8) 0.0223(3) Uani 1 1 d . . . . .
C30 C 0.52580(16) 0.45569(15) 0.24639(8) 0.0247(3) Uani 1 1 d . . . . .
C31 C 0.28125(16) 0.19049(15) 0.31650(8) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.09929(15) 0.57211(15) 0.23347(8) 0.0242(3) Uani 1 1 d . . . . .
C26 C 0.39823(16) 0.26831(15) 0.28716(8) 0.0251(3) Uani 1 1 d . . . . .
C16 C 0.07060(17) 0.43525(16) 0.11409(8) 0.0260(3) Uani 1 1 d . . . . .
C27 C 0.50065(18) 0.22539(17) 0.27826(9) 0.0324(4) Uani 1 1 d . . . . .
H27 H 0.492913 0.147521 0.289343 0.039 Uiso 1 1 calc R . . . .
C40 C 0.55562(16) 0.58401(16) 0.23368(9) 0.0264(3) Uani 1 1 d . . . . .
C36 C 0.29785(17) 0.18954(16) 0.38821(9) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.06312(17) 0.65896(15) 0.27442(9) 0.0285(4) Uani 1 1 d . . . . .
C6 C 0.04888(16) 0.53467(15) 0.16127(9) 0.0272(3) Uani 1 1 d . . . . .
C34 C 0.07183(18) 0.02913(16) 0.37100(10) 0.0316(4) Uani 1 1 d . . . . .
C21 C -0.02065(17) 0.31238(16) 0.10501(9) 0.0298(4) Uani 1 1 d . . . . .
C29 C 0.62515(17) 0.40801(17) 0.23837(9) 0.0301(4) Uani 1 1 d . . . . .
H29 H 0.703525 0.455404 0.221900 0.036 Uiso 1 1 calc R . . . .
C32 C 0.15996(18) 0.11134(16) 0.27254(9) 0.0299(4) Uani 1 1 d . . . . .
C7 C 0.12083(17) 0.70753(15) 0.35043(9) 0.0290(4) Uani 1 1 d . . . . .
C33 C 0.05841(18) 0.03171(16) 0.30063(10) 0.0323(4) Uani 1 1 d . . . . .
H33 H -0.023217 -0.022955 0.270405 0.039 Uiso 1 1 calc R . . . .
C17 C 0.17233(17) 0.46501(17) 0.07371(9) 0.0308(4) Uani 1 1 d . . . . .
C35 C 0.19252(18) 0.10960(17) 0.41403(9) 0.0328(4) Uani 1 1 d . . . . .
H35 H 0.203256 0.109887 0.462675 0.039 Uiso 1 1 calc R . . . .
C20 C -0.0044(2) 0.22066(17) 0.05871(9) 0.0346(4) Uani 1 1 d . . . . .
H20 H -0.066407 0.136989 0.052785 0.042 Uiso 1 1 calc R . . . .
C45 C 0.58433(17) 0.68424(17) 0.28882(10) 0.0328(4) Uani 1 1 d . . . . .
C41 C 0.56864(17) 0.60718(18) 0.16618(9) 0.0323(4) Uani 1 1 d . . . . .
C19 C 0.1001(2) 0.24780(18) 0.02072(9) 0.0352(4) Uani 1 1 d . . . . .
C28 C 0.61340(19) 0.29440(18) 0.25354(10) 0.0355(4) Uani 1 1 d . . . . .
H28 H 0.682264 0.263804 0.247050 0.043 Uiso 1 1 calc R . . . .
C12 C 0.25020(18) 0.80220(17) 0.37023(10) 0.0334(4) Uani 1 1 d . . . . .
C8 C 0.04413(18) 0.66709(17) 0.40170(10) 0.0333(4) Uani 1 1 d . . . . .
C18 C 0.18562(19) 0.37041(18) 0.02838(9) 0.0352(4) Uani 1 1 d . . . . .
H18 H 0.255947 0.390750 0.001717 0.042 Uiso 1 1 calc R . . . .
C5 C -0.03451(19) 0.58781(18) 0.13167(10) 0.0363(4) Uani 1 1 d . . . . .
H5 H -0.066659 0.565521 0.082685 0.044 Uiso 1 1 calc R . . . .
C44 C 0.62405(19) 0.80351(18) 0.27538(12) 0.0436(5) Uani 1 1 d . . . . .
H44 H 0.643402 0.871105 0.313087 0.052 Uiso 1 1 calc R . . . .
C9 C 0.09895(19) 0.71961(19) 0.47156(10) 0.0383(4) Uani 1 1 d . . . . .
H9 H 0.046942 0.691614 0.506133 0.046 Uiso 1 1 calc R . . . .
C11 C 0.30103(19) 0.85182(18) 0.44074(11) 0.0389(4) Uani 1 1 d . . . . .
H11 H 0.389143 0.915336 0.454181 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2276(2) 0.81186(19) 0.49220(10) 0.0390(4) Uani 1 1 d . . . . .
C3 C -0.02354(19) 0.70633(17) 0.24260(10) 0.0372(4) Uani 1 1 d . . . . .
H3 H -0.050223 0.763445 0.270194 0.045 Uiso 1 1 calc R . . . .
C49 C -0.00113(19) 0.29235(19) 0.33174(12) 0.0431(5) Uani 1 1 d . . . . .
H49A H -0.024735 0.246201 0.283403 0.065 Uiso 1 1 calc GR . . . .
H49B H -0.068236 0.327836 0.340862 0.065 Uiso 1 1 calc GR . . . .
H49C H -0.000047 0.235949 0.363680 0.065 Uiso 1 1 calc GR . . . .
C4 C -0.0716(2) 0.67194(19) 0.17166(11) 0.0412(5) Uani 1 1 d . . . . .
H4 H -0.129833 0.706014 0.150482 0.049 Uiso 1 1 calc R . . . .
C39 C 0.42731(19) 0.2722(2) 0.43747(10) 0.0399(4) Uani 1 1 d . . . . .
H39A H 0.489333 0.228921 0.440117 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.407454 0.292639 0.484007 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.469320 0.348947 0.420318 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.5416(2) 0.5030(2) 0.10539(10) 0.0431(5) Uani 1 1 d . . . . .
H46A H 0.617947 0.476645 0.107650 0.065 Uiso 1 1 calc GR . . . .
H46B H 0.530155 0.531762 0.061643 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.458993 0.432750 0.107266 0.065 Uiso 1 1 calc GR . . . .
C38 C -0.0406(2) -0.05571(19) 0.40087(12) 0.0431(5) Uani 1 1 d . . . . .
H38A H -0.077206 -0.006033 0.430470 0.065 Uiso 1 1 calc GR . . . .
H38B H -0.005488 -0.103447 0.428853 0.065 Uiso 1 1 calc GR . . . .
H38C H -0.112458 -0.112899 0.362721 0.065 Uiso 1 1 calc GR . . . .
C43 C 0.6366(2) 0.82782(19) 0.20937(13) 0.0465(5) Uani 1 1 d . . . . .
C42 C 0.60752(19) 0.7284(2) 0.15565(12) 0.0431(5) Uani 1 1 d . . . . .
H42 H 0.614285 0.743074 0.109710 0.052 Uiso 1 1 calc R . . . .
C48 C 0.5737(2) 0.6662(2) 0.36243(10) 0.0441(5) Uani 1 1 d . . . . .
H48A H 0.482133 0.653619 0.370491 0.066 Uiso 1 1 calc GR . . . .
H48B H 0.639206 0.739947 0.395270 0.066 Uiso 1 1 calc GR . . . .
H48C H 0.592950 0.593166 0.369488 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.3300(2) 0.8534(2) 0.31605(12) 0.0464(5) Uani 1 1 d . . . . .
H15A H 0.341486 0.785809 0.285600 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.418955 0.915867 0.339134 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.281642 0.891895 0.288063 0.070 Uiso 1 1 calc GR . . . .
C50 C 0.2686(2) 0.5079(2) 0.44108(10) 0.0433(5) Uani 1 1 d . . . . .
H50A H 0.348462 0.488189 0.451967 0.065 Uiso 1 1 calc GR . . . .
H50B H 0.207239 0.479220 0.473691 0.065 Uiso 1 1 calc GR . . . .
H50C H 0.296733 0.598005 0.445468 0.065 Uiso 1 1 calc GR . . . .
C37 C 0.1381(2) 0.1128(2) 0.19584(10) 0.0487(5) Uani 1 1 d . . . . .
H37A H 0.130136 0.190954 0.189314 0.073 Uiso 1 1 calc GR . . . .
H37B H 0.054878 0.042721 0.172147 0.073 Uiso 1 1 calc GR . . . .
H37C H 0.214927 0.105800 0.176075 0.073 Uiso 1 1 calc GR . . . .
C24 C -0.1390(2) 0.27936(19) 0.14325(11) 0.0440(5) Uani 1 1 d . . . . .
H24A H -0.107138 0.318676 0.192786 0.066 Uiso 1 1 calc GR . . . .
H24B H -0.180521 0.188914 0.138585 0.066 Uiso 1 1 calc GR . . . .
H24C H -0.205894 0.309109 0.123156 0.066 Uiso 1 1 calc GR . . . .
C13 C -0.0989(2) 0.5712(2) 0.38193(11) 0.0450(5) Uani 1 1 d . . . . .
H13A H -0.160633 0.611774 0.369437 0.067 Uiso 1 1 calc GR . . . .
H13B H -0.123962 0.531557 0.421585 0.067 Uiso 1 1 calc GR . . . .
H13C H -0.105097 0.508151 0.341934 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.1186(3) 0.1458(2) -0.02750(12) 0.0545(6) Uani 1 1 d . . . . .
H23A H 0.150257 0.095613 0.000203 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.185498 0.182627 -0.056121 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.032152 0.092852 -0.057917 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.2620(2) 0.59830(19) 0.07801(12) 0.0449(5) Uani 1 1 d . . . . .
H22A H 0.207699 0.642656 0.060758 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.331559 0.602442 0.049402 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.305242 0.636931 0.126683 0.067 Uiso 1 1 calc GR . . . .
C14 C 0.2855(2) 0.8667(3) 0.56861(12) 0.0571(6) Uani 1 1 d . . . . .
H14A H 0.219207 0.889391 0.591245 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.368167 0.940954 0.573175 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.306860 0.805274 0.591006 0.086 Uiso 1 1 calc GR . . . .
C47 C 0.6793(3) 0.9589(2) 0.19640(19) 0.0752(9) Uani 1 1 d . . . . .
H47A H 0.737191 1.017622 0.238598 0.113 Uiso 1 1 calc GR . . . .
H47B H 0.598979 0.977395 0.184534 0.113 Uiso 1 1 calc GR . . . .
H47C H 0.729550 0.966713 0.157659 0.113 Uiso 1 1 calc GR . . . .
C51 C 0.5446(14) -0.1199(12) -0.0632(6) 0.202(6) Uani 0.5 1 d D U P A -1
H51A H 0.481976 -0.144785 -0.107825 0.303 Uiso 0.5 1 calc GR . P A -1
H51B H 0.525819 -0.190881 -0.039800 0.303 Uiso 0.5 1 calc GR . P A -1
H51C H 0.637785 -0.092388 -0.071697 0.303 Uiso 0.5 1 calc GR . P A -1
C52 C 0.5270(8) -0.0173(8) -0.0186(4) 0.109(3) Uani 0.5 1 d D U P A -1
H52A H 0.494415 0.032569 -0.046861 0.131 Uiso 0.5 1 calc R . P A -1
H52B H 0.612427 0.037784 0.013285 0.131 Uiso 0.5 1 calc R . P A -1
C53 C 0.4203(7) -0.0870(6) 0.0218(4) 0.115(2) Uani 0.5 1 d D U P A -1
H53A H 0.333753 -0.138380 -0.010154 0.138 Uiso 0.5 1 calc R . P A -1
H53B H 0.450978 -0.141520 0.047128 0.138 Uiso 0.5 1 calc R . P A -1
C54 C 0.4046(12) 0.0119(11) 0.0714(5) 0.150(4) Uani 0.5 1 d D U P A -1
H54A H 0.492151 0.070005 0.100251 0.180 Uiso 0.5 1 calc R . P A -1
H54B H 0.360232 0.058971 0.047265 0.180 Uiso 0.5 1 calc R . P A -1
C55 C 0.3176(10) -0.0655(7) 0.1121(5) 0.126(3) Uani 0.5 1 d D U P A -1
H55A H 0.223134 -0.095000 0.088882 0.189 Uiso 0.5 1 calc GR . P A -1
H55B H 0.329031 -0.016728 0.158832 0.189 Uiso 0.5 1 calc GR . P A -1
H55C H 0.342055 -0.136905 0.116168 0.189 Uiso 0.5 1 calc GR . P A -1


_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
Al1 N3 1.9659(14) . ?
Al1 N1 1.9776(14) . ?
Al1 C49 1.942(2) . ?
Al1 C50 1.943(2) . ?
N3 N2 1.3188(18) . ?
N3 C25 1.4134(19) . ?
N1 N2 1.3145(18) . ?
N1 C1 1.416(2) . ?
C25 C30 1.414(2) . ?
C25 C26 1.403(2) . ?
C30 C40 1.492(2) . ?
C30 C29 1.394(2) . ?
C31 C26 1.498(2) . ?
C31 C36 1.404(2) . ?
C31 C32 1.398(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.406(2) . ?
C26 C27 1.391(2) . ?
C16 C6 1.492(2) . ?
C16 C21 1.395(2) . ?
C16 C17 1.399(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C40 C45 1.399(2) . ?
C40 C41 1.405(2) . ?
C36 C35 1.388(2) . ?
C36 C39 1.507(2) . ?
C2 C7 1.495(2) . ?
C2 C3 1.388(2) . ?
C6 C5 1.392(2) . ?
C34 C33 1.381(3) . ?
C34 C35 1.390(3) . ?
C34 C38 1.505(2) . ?
C21 C20 1.386(2) . ?
C21 C24 1.513(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(3) . ?
C32 C33 1.387(2) . ?
C32 C37 1.504(3) . ?
C7 C12 1.401(2) . ?
C7 C8 1.403(3) . ?
C33 H33 0.9500 . ?
C17 C18 1.385(3) . ?
C17 C22 1.499(3) . ?
C35 H35 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.390(3) . ?
C45 C44 1.387(3) . ?
C45 C48 1.504(3) . ?
C41 C46 1.503(3) . ?
C41 C42 1.388(3) . ?
C19 C18 1.377(3) . ?
C19 C23 1.509(3) . ?
C28 H28 0.9500 . ?
C12 C11 1.388(3) . ?
C12 C15 1.502(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.510(3) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.378(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C10 C14 1.510(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C4 H4 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C43 C42 1.375(3) . ?
C43 C47 1.512(3) . ?
C42 H42 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.473(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.529(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.480(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.453(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Al1 N1 63.97(5) . . ?
C49 Al1 N3 120.25(8) . . ?
C49 Al1 N1 107.67(8) . . ?
C49 Al1 C50 118.82(10) . . ?
C50 Al1 N3 112.97(8) . . ?
C50 Al1 N1 121.68(8) . . ?
N2 N3 Al1 95.66(9) . . ?
N2 N3 C25 119.73(12) . . ?
C25 N3 Al1 144.34(10) . . ?
N2 N1 Al1 95.26(9) . . ?
N2 N1 C1 119.75(13) . . ?
C1 N1 Al1 142.14(11) . . ?
N1 N2 N3 104.98(12) . . ?
N3 C25 C30 124.17(14) . . ?
C26 C25 N3 115.55(14) . . ?
C26 C25 C30 120.13(14) . . ?
C25 C30 C40 125.11(14) . . ?
C29 C30 C25 117.91(15) . . ?
C29 C30 C40 116.87(14) . . ?
C36 C31 C26 119.33(14) . . ?
C32 C31 C26 120.70(15) . . ?
C32 C31 C36 119.75(15) . . ?
C2 C1 N1 115.76(14) . . ?
C2 C1 C6 120.29(15) . . ?
C6 C1 N1 123.71(14) . . ?
C25 C26 C31 122.66(14) . . ?
C27 C26 C25 119.42(15) . . ?
C27 C26 C31 117.91(15) . . ?
C21 C16 C6 119.13(15) . . ?
C21 C16 C17 119.65(16) . . ?
C17 C16 C6 120.90(15) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.90(16) . . ?
C28 C27 H27 119.5 . . ?
C45 C40 C30 121.25(15) . . ?
C45 C40 C41 118.99(16) . . ?
C41 C40 C30 119.44(15) . . ?
C31 C36 C39 121.61(16) . . ?
C35 C36 C31 118.95(16) . . ?
C35 C36 C39 119.43(16) . . ?
C1 C2 C7 122.22(15) . . ?
C3 C2 C1 119.02(16) . . ?
C3 C2 C7 118.68(15) . . ?
C1 C6 C16 124.74(14) . . ?
C5 C6 C1 118.34(16) . . ?
C5 C6 C16 116.78(15) . . ?
C33 C34 C35 117.70(16) . . ?
C33 C34 C38 121.60(17) . . ?
C35 C34 C38 120.70(17) . . ?
C16 C21 C24 120.74(16) . . ?
C20 C21 C16 119.26(16) . . ?
C20 C21 C24 119.97(16) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.14(16) . . ?
C28 C29 H29 118.9 . . ?
C31 C32 C37 120.86(16) . . ?
C33 C32 C31 119.17(16) . . ?
C33 C32 C37 119.97(17) . . ?
C12 C7 C2 118.85(16) . . ?
C12 C7 C8 119.71(16) . . ?
C8 C7 C2 121.25(15) . . ?
C34 C33 C32 122.30(17) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C16 C17 C22 119.91(17) . . ?
C18 C17 C16 119.15(16) . . ?
C18 C17 C22 120.90(17) . . ?
C36 C35 C34 122.13(16) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C21 C20 H20 119.1 . . ?
C21 C20 C19 121.76(17) . . ?
C19 C20 H20 119.1 . . ?
C40 C45 C48 121.74(17) . . ?
C44 C45 C40 119.20(17) . . ?
C44 C45 C48 119.06(17) . . ?
C40 C41 C46 121.09(17) . . ?
C42 C41 C40 119.34(18) . . ?
C42 C41 C46 119.58(17) . . ?
C20 C19 C23 120.79(19) . . ?
C18 C19 C20 117.93(17) . . ?
C18 C19 C23 121.27(18) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.41(16) . . ?
C29 C28 H28 120.3 . . ?
C7 C12 C15 120.62(17) . . ?
C11 C12 C7 118.88(17) . . ?
C11 C12 C15 120.44(17) . . ?
C7 C8 C13 121.06(17) . . ?
C9 C8 C7 119.39(17) . . ?
C9 C8 C13 119.50(17) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.11(17) . . ?
C19 C18 H18 118.9 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.62(17) . . ?
C4 C5 H5 119.2 . . ?
C45 C44 H44 118.7 . . ?
C43 C44 C45 122.56(19) . . ?
C43 C44 H44 118.7 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.71(18) . . ?
C10 C9 H9 119.1 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.26(18) . . ?
C10 C11 H11 118.9 . . ?
C9 C10 C14 120.7(2) . . ?
C11 C10 C9 118.04(17) . . ?
C11 C10 C14 121.26(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.15(17) . . ?
C4 C3 H3 119.4 . . ?
Al1 C49 H49A 109.5 . . ?
Al1 C49 H49B 109.5 . . ?
Al1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C4 C3 119.54(17) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C43 C47 121.2(2) . . ?
C42 C43 C44 117.59(18) . . ?
C42 C43 C47 121.2(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.31(19) . . ?
C43 C42 H42 118.8 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al1 C50 H50A 109.5 . . ?
Al1 C50 H50B 109.5 . . ?
Al1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102.1(9) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C52 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C54 C53 C52 104.7(7) . . ?
C54 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
C53 C54 H54A 112.0 . . ?
C53 C54 H54B 112.0 . . ?
H54A C54 H54B 109.7 . . ?
C55 C54 C53 98.9(9) . . ?
C55 C54 H54A 112.0 . . ?
C55 C54 H54B 112.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N3 N2 N1 3.13(11) . . . . ?
Al1 N3 C25 C30 -136.37(16) . . . . ?
Al1 N3 C25 C26 39.1(2) . . . . ?
Al1 N1 N2 N3 -3.11(11) . . . . ?
Al1 N1 C1 C2 56.5(2) . . . . ?
Al1 N1 C1 C6 -117.88(18) . . . . ?
N3 C25 C30 C40 2.3(2) . . . . ?
N3 C25 C30 C29 178.45(14) . . . . ?
N3 C25 C26 C31 0.2(2) . . . . ?
N3 C25 C26 C27 -178.79(14) . . . . ?
N1 C1 C2 C7 9.3(2) . . . . ?
N1 C1 C2 C3 -174.22(15) . . . . ?
N1 C1 C6 C16 -0.1(3) . . . . ?
N1 C1 C6 C5 175.63(15) . . . . ?
N2 N3 C25 C30 35.8(2) . . . . ?
N2 N3 C25 C26 -148.70(14) . . . . ?
N2 N1 C1 C2 -148.32(14) . . . . ?
N2 N1 C1 C6 37.2(2) . . . . ?
C25 N3 N2 N1 -172.29(13) . . . . ?
C25 C30 C40 C45 68.3(2) . . . . ?
C25 C30 C40 C41 -118.19(18) . . . . ?
C25 C30 C29 C28 -1.2(2) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C30 C25 C26 C31 175.88(14) . . . . ?
C30 C25 C26 C27 -3.1(2) . . . . ?
C30 C40 C45 C44 173.88(15) . . . . ?
C30 C40 C45 C48 -5.9(3) . . . . ?
C30 C40 C41 C46 5.2(2) . . . . ?
C30 C40 C41 C42 -174.63(15) . . . . ?
C30 C29 C28 C27 -0.7(3) . . . . ?
C31 C26 C27 C28 -177.94(16) . . . . ?
C31 C36 C35 C34 1.0(3) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C1 N1 N2 N3 -168.09(13) . . . . ?
C1 C2 C7 C12 80.0(2) . . . . ?
C1 C2 C7 C8 -105.0(2) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C6 C5 C4 -2.2(3) . . . . ?
C26 C25 C30 C40 -172.99(15) . . . . ?
C26 C25 C30 C29 3.1(2) . . . . ?
C26 C31 C36 C35 -174.83(15) . . . . ?
C26 C31 C36 C39 4.7(2) . . . . ?
C26 C31 C32 C33 173.75(15) . . . . ?
C26 C31 C32 C37 -7.0(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C16 C6 C5 C4 173.88(18) . . . . ?
C16 C21 C20 C19 -0.3(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C40 C30 C29 C28 175.21(16) . . . . ?
C40 C45 C44 C43 0.0(3) . . . . ?
C40 C41 C42 C43 1.3(3) . . . . ?
C36 C31 C26 C25 -103.25(19) . . . . ?
C36 C31 C26 C27 75.7(2) . . . . ?
C36 C31 C32 C33 -0.9(2) . . . . ?
C36 C31 C32 C37 178.38(17) . . . . ?
C2 C1 C6 C16 -174.30(15) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C2 C7 C12 C11 176.71(16) . . . . ?
C2 C7 C12 C15 -0.4(2) . . . . ?
C2 C7 C8 C9 -176.44(16) . . . . ?
C2 C7 C8 C13 1.1(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C6 C1 C2 C7 -176.10(15) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
C6 C16 C21 C20 176.98(15) . . . . ?
C6 C16 C21 C24 -1.0(2) . . . . ?
C6 C16 C17 C18 -177.32(15) . . . . ?
C6 C16 C17 C22 0.5(2) . . . . ?
C6 C5 C4 C3 1.1(3) . . . . ?
C21 C16 C6 C1 88.5(2) . . . . ?
C21 C16 C6 C5 -87.3(2) . . . . ?
C21 C16 C17 C18 -3.9(2) . . . . ?
C21 C16 C17 C22 173.90(17) . . . . ?
C21 C20 C19 C18 -2.3(3) . . . . ?
C21 C20 C19 C23 177.86(19) . . . . ?
C29 C30 C40 C45 -107.85(18) . . . . ?
C29 C30 C40 C41 65.6(2) . . . . ?
C32 C31 C26 C25 82.1(2) . . . . ?
C32 C31 C26 C27 -98.90(19) . . . . ?
C32 C31 C36 C35 -0.1(2) . . . . ?
C32 C31 C36 C39 179.35(16) . . . . ?
C7 C2 C3 C4 175.03(18) . . . . ?
C7 C12 C11 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C17 C16 C6 C1 -98.1(2) . . . . ?
C17 C16 C6 C5 86.1(2) . . . . ?
C17 C16 C21 C20 3.5(3) . . . . ?
C17 C16 C21 C24 -174.52(16) . . . . ?
C35 C34 C33 C32 -0.3(3) . . . . ?
C20 C19 C18 C17 1.9(3) . . . . ?
C45 C40 C41 C46 178.83(16) . . . . ?
C45 C40 C41 C42 -1.0(2) . . . . ?
C45 C44 C43 C42 0.2(3) . . . . ?
C45 C44 C43 C47 179.6(2) . . . . ?
C41 C40 C45 C44 0.4(3) . . . . ?
C41 C40 C45 C48 -179.41(16) . . . . ?
C12 C7 C8 C9 -1.5(3) . . . . ?
C12 C7 C8 C13 176.01(17) . . . . ?
C12 C11 C10 C9 -0.4(3) . . . . ?
C12 C11 C10 C14 179.56(19) . . . . ?
C8 C7 C12 C11 1.6(3) . . . . ?
C8 C7 C12 C15 -175.52(17) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C14 -179.41(19) . . . . ?
C44 C43 C42 C41 -0.9(3) . . . . ?
C3 C2 C7 C12 -96.6(2) . . . . ?
C3 C2 C7 C8 78.4(2) . . . . ?
C39 C36 C35 C34 -178.54(17) . . . . ?
C46 C41 C42 C43 -178.53(18) . . . . ?
C38 C34 C33 C32 178.52(17) . . . . ?
C38 C34 C35 C36 -179.59(17) . . . . ?
C48 C45 C44 C43 179.80(19) . . . . ?
C15 C12 C11 C10 176.45(19) . . . . ?
C37 C32 C33 C34 -178.14(18) . . . . ?
C24 C21 C20 C19 177.70(18) . . . . ?
C13 C8 C9 C10 -177.14(18) . . . . ?
C23 C19 C18 C17 -178.35(18) . . . . ?
C22 C17 C18 C19 -176.56(18) . . . . ?
C47 C43 C42 C41 179.70(19) . . . . ?
C51 C52 C53 C54 176.3(7) . . . . ?
C52 C53 C54 C55 -172.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_14a
_database_code_depnum_ccdc_archive 'CCDC 1896492'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[Tl(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 N3 Tl, 0.5(C6 H14)'
_chemical_formula_sum            'C51 H57 N3 Tl'
_chemical_formula_weight         916.36
_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'
Tl Tl -2.8358 9.6688 '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                   10.5807(4)
_cell_length_b                   11.4067(4)
_cell_length_c                   20.4425(8)
_cell_angle_alpha                98.589(2)
_cell_angle_beta                 100.822(2)
_cell_angle_gamma                111.879(2)
_cell_volume                     2182.73(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0702 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.8146. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33432
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.197
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6600
_reflns_number_total             9662
_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       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9662
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.004
_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)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0836
_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. Restrained distances
 C54-C53 \\sim C53-C52 \\sim C52-C51 \\sim C51-C50 \\sim C50-C49
 with sigma of 0.02
 C54-C52 \\sim C52-C50 \\sim C53-C51 \\sim C51-C49
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C54 \\sim C53 \\sim C52 \\sim C51 \\sim C50 \\sim C49: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C54, C53, C52, C51, C50, C49
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5. Others
 Sof(Tl1)=1-FVAR(1)
 Sof(Tl1A)=FVAR(1)
 Fixed Sof: C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C52(H52A,H52B), C51(H51A,H51B), C50(H50A,H50B)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C29(H29), C18(H18), C42(H42), C4(H4), C3(H3), C20(H20),
 C5(H5), C44(H44), C28(H28), C27(H27), C33(H33), C35(H35)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C48(H48A,H48B,H48C), C24(H24A,H24B,
 H24C), C22(H22A,H22B,H22C), C47(H47A,H47B,H47C), C23(H23A,H23B,H23C), C15(H15A,
 H15B,H15C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C46(H46A,H46B,H46C),
 C38(H38A,H38B,H38C), C54(H54A,H54B,H54C), C49(H49A,H49B,H49C)
;
_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
Tl1A Tl 0.6887(3) 0.4179(3) 0.39630(11) 0.0277(6) Uani 0.275(9) 1 d . . P A 1
N2 N 0.5084(2) 0.2648(2) 0.25317(13) 0.0187(6) Uani 1 1 d . . . . .
N1 N 0.4982(2) 0.3623(2) 0.29086(13) 0.0203(6) Uani 1 1 d . . . . .
N3 N 0.6220(3) 0.2535(2) 0.28489(13) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.5545(3) 0.6215(3) 0.32276(17) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.8294(3) 0.8143(3) 0.38266(19) 0.0277(8) Uani 1 1 d . . . . .
C25 C 0.6667(3) 0.1651(3) 0.25183(17) 0.0217(7) Uani 1 1 d . . . . .
C16 C 0.1980(3) 0.1510(3) 0.23002(17) 0.0211(7) Uani 1 1 d . . . . .
C21 C 0.2194(3) 0.0916(3) 0.28361(18) 0.0255(8) Uani 1 1 d . . . . .
C30 C 0.7523(3) 0.1264(3) 0.29784(17) 0.0237(7) Uani 1 1 d . . . . .
C40 C 0.7733(3) 0.1659(3) 0.37320(17) 0.0229(7) Uani 1 1 d . . . . .
C8 C 0.5992(3) 0.6768(3) 0.39343(17) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.3786(3) 0.3890(3) 0.27181(15) 0.0188(7) Uani 1 1 d . . . . .
C9 C 0.7365(4) 0.7725(3) 0.42229(18) 0.0290(8) Uani 1 1 d . . . . .
H9 H 0.766842 0.809730 0.470302 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1059(4) -0.1205(3) 0.2036(2) 0.0352(9) Uani 1 1 d . . . . .
C45 C 0.6689(3) 0.0983(3) 0.40413(19) 0.0280(8) Uani 1 1 d . . . . .
C11 C 0.7850(4) 0.7564(3) 0.31356(19) 0.0282(8) Uani 1 1 d . . . . .
H11 H 0.849521 0.781879 0.286388 0.034 Uiso 1 1 calc R . . . .
C17 C 0.1289(3) 0.0742(3) 0.16266(18) 0.0261(8) Uani 1 1 d . . . . .
C14 C 0.9748(4) 0.9239(4) 0.4141(2) 0.0405(10) Uani 1 1 d . . . . .
H14A H 0.965435 1.005682 0.427867 0.061 Uiso 1 1 calc GR . . . .
H14B H 1.030126 0.931830 0.380241 0.061 Uiso 1 1 calc GR . . . .
H14C H 1.022759 0.905028 0.454372 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.8144(3) 0.0480(3) 0.27195(19) 0.0300(8) Uani 1 1 d . . . . .
H29 H 0.872602 0.022776 0.302886 0.036 Uiso 1 1 calc R . . . .
C12 C 0.6490(3) 0.6620(3) 0.28202(17) 0.0259(8) Uani 1 1 d . . . . .
C6 C 0.2387(3) 0.2950(3) 0.24409(16) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.0842(3) -0.0610(3) 0.1515(2) 0.0351(9) Uani 1 1 d . . . . .
H18 H 0.037094 -0.113524 0.106199 0.042 Uiso 1 1 calc R . . . .
C2 C 0.4064(3) 0.5217(3) 0.28952(16) 0.0208(7) Uani 1 1 d . . . . .
C42 C 0.9157(3) 0.3025(3) 0.48491(18) 0.0293(8) Uani 1 1 d . . . . .
H42 H 1.000255 0.372725 0.512526 0.035 Uiso 1 1 calc R . . . .
C4 C 0.1582(3) 0.4689(3) 0.24815(18) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.082903 0.495449 0.239317 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2958(3) 0.5607(3) 0.27660(17) 0.0252(7) Uani 1 1 d . . . . .
H3 H 0.314817 0.650563 0.287374 0.030 Uiso 1 1 calc R . . . .
C20 C 0.1740(3) -0.0428(3) 0.2691(2) 0.0329(9) Uani 1 1 d . . . . .
H20 H 0.190378 -0.082574 0.305510 0.039 Uiso 1 1 calc R . . . .
C41 C 0.8995(3) 0.2678(3) 0.41506(18) 0.0262(8) Uani 1 1 d . . . . .
C5 C 0.1313(3) 0.3381(3) 0.23266(17) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.036537 0.275780 0.213604 0.030 Uiso 1 1 calc R . . . .
C44 C 0.6903(4) 0.1369(4) 0.4739(2) 0.0325(8) Uani 1 1 d . . . . .
H44 H 0.618162 0.092373 0.494082 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5030(4) 0.6341(4) 0.43944(19) 0.0375(9) Uani 1 1 d . . . . .
H13A H 0.434116 0.672663 0.433935 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.559311 0.662936 0.487327 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.453173 0.538981 0.426873 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.4341(3) 0.0728(3) 0.08344(18) 0.0281(8) Uani 1 1 d . . . . .
C28 C 0.7932(4) 0.0065(3) 0.20253(19) 0.0347(9) Uani 1 1 d . . . . .
H28 H 0.836043 -0.047136 0.185499 0.042 Uiso 1 1 calc R . . . .
C27 C 0.7086(4) 0.0439(3) 0.15790(18) 0.0309(8) Uani 1 1 d . . . . .
H27 H 0.693142 0.013935 0.109943 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6451(3) 0.1239(3) 0.18054(17) 0.0227(7) Uani 1 1 d . . . . .
C48 C 0.5352(4) -0.0157(4) 0.3601(2) 0.0412(10) Uani 1 1 d . . . . .
H48A H 0.488840 0.012771 0.323472 0.062 Uiso 1 1 calc GR . . . .
H48B H 0.471102 -0.047980 0.388610 0.062 Uiso 1 1 calc GR . . . .
H48C H 0.559216 -0.085399 0.339901 0.062 Uiso 1 1 calc GR . . . .
C31 C 0.5641(3) 0.1647(3) 0.12757(17) 0.0242(7) Uani 1 1 d . . . . .
C43 C 0.8135(4) 0.2388(4) 0.51619(19) 0.0316(8) Uani 1 1 d . . . . .
C33 C 0.5499(4) 0.3237(4) 0.06544(19) 0.0346(9) Uani 1 1 d . . . . .
H33 H 0.589281 0.409791 0.059469 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2905(4) 0.1679(3) 0.35701(18) 0.0323(8) Uani 1 1 d . . . . .
H24A H 0.392690 0.194263 0.365927 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.254215 0.113507 0.387879 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.270762 0.245461 0.364947 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.3648(4) 0.1114(4) 0.03195(18) 0.0340(9) Uani 1 1 d . . . . .
H35 H 0.276042 0.050130 0.002718 0.041 Uiso 1 1 calc R . . . .
C32 C 0.6233(3) 0.2900(3) 0.11732(17) 0.0282(8) Uani 1 1 d . . . . .
C22 C 0.1016(4) 0.1325(4) 0.10347(19) 0.0374(9) Uani 1 1 d . . . . .
H22A H 0.019378 0.152867 0.103518 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.082985 0.070381 0.060430 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.184446 0.212526 0.107733 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.8348(4) 0.2786(4) 0.5922(2) 0.0436(10) Uani 1 1 d . . . . .
H47A H 0.929754 0.290732 0.616243 0.065 Uiso 1 1 calc GR . . . .
H47B H 0.764321 0.210675 0.606515 0.065 Uiso 1 1 calc GR . . . .
H47C H 0.824202 0.360437 0.603604 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.4199(4) 0.2355(4) 0.02161(18) 0.0375(9) Uani 1 1 d . . . . .
C23 C 0.0601(5) -0.2665(4) 0.1899(3) 0.0620(14) Uani 1 1 d . . . . .
H23A H -0.021989 -0.309380 0.149814 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.034793 -0.296705 0.229961 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.137761 -0.287777 0.180905 0.093 Uiso 1 1 calc GR . . . .
C15 C 0.6030(4) 0.6093(4) 0.20545(19) 0.0411(10) Uani 1 1 d . . . . .
H15A H 0.563016 0.513956 0.194772 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.684574 0.641660 0.186601 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.531314 0.637864 0.185106 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.3705(4) -0.0647(4) 0.0912(2) 0.0421(10) Uani 1 1 d . . . . .
H39A H 0.426890 -0.110770 0.077698 0.063 Uiso 1 1 calc GR . . . .
H39B H 0.273577 -0.109312 0.061770 0.063 Uiso 1 1 calc GR . . . .
H39C H 0.369658 -0.063514 0.139131 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.7653(4) 0.3869(4) 0.1621(2) 0.0400(9) Uani 1 1 d . . . . .
H37A H 0.756814 0.415278 0.208160 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.799111 0.462367 0.142356 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.832396 0.346322 0.165056 0.060 Uiso 1 1 calc GR . . . .
C46 C 1.0137(4) 0.3414(4) 0.3837(2) 0.0418(10) Uani 1 1 d . . . . .
H46A H 1.051173 0.282524 0.363233 0.063 Uiso 1 1 calc GR . . . .
H46B H 1.089900 0.413160 0.419317 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.974169 0.376405 0.348085 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.3431(5) 0.2732(5) -0.0355(2) 0.0605(13) Uani 1 1 d . . . . .
H38A H 0.376625 0.368098 -0.025403 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.241451 0.233500 -0.039648 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.361180 0.242434 -0.078716 0.091 Uiso 1 1 calc GR . . . .
Tl1 Tl 0.7099(3) 0.4399(3) 0.38968(10) 0.0657(4) Uani 0.725(9) 1 d . . P A 2
C54 C -0.2735(14) 0.4919(18) -0.0915(9) 0.065(4) Uani 0.5 1 d D U P B -1
H54A H -0.298911 0.412749 -0.126790 0.098 Uiso 0.5 1 calc GR . P B -1
H54B H -0.287462 0.558664 -0.113281 0.098 Uiso 0.5 1 calc GR . P B -1
H54C H -0.333365 0.472363 -0.059868 0.098 Uiso 0.5 1 calc GR . P B -1
C53 C -0.1223(13) 0.5407(16) -0.0527(9) 0.115(5) Uani 0.5 1 d D U P B -1
H53A H -0.062704 0.557587 -0.085134 0.138 Uiso 0.5 1 calc R . P B -1
H53B H -0.095329 0.624247 -0.019560 0.138 Uiso 0.5 1 calc R . P B -1
C52 C -0.0941(11) 0.4494(13) -0.0155(6) 0.089(4) Uani 0.5 1 d D U P B -1
H52A H -0.172479 0.421009 0.006530 0.107 Uiso 0.5 1 calc R . P B -1
H52B H -0.113377 0.373027 -0.052354 0.107 Uiso 0.5 1 calc R . P B -1
C51 C 0.0202(15) 0.458(2) 0.0325(8) 0.157(7) Uani 0.5 1 d D U P B -1
H51A H -0.004839 0.371491 0.043063 0.189 Uiso 0.5 1 calc R . P B -1
H51B H 0.029737 0.519285 0.074767 0.189 Uiso 0.5 1 calc R . P B -1
C50 C 0.1535(16) 0.495(4) 0.0215(11) 0.213(11) Uani 0.5 1 d D U P B -1
H50A H 0.164019 0.563310 -0.004479 0.256 Uiso 0.5 1 calc R . P B -1
H50B H 0.151293 0.419004 -0.009968 0.256 Uiso 0.5 1 calc R . P B -1
C49 C 0.285(2) 0.544(3) 0.0765(13) 0.161(14) Uani 0.5 1 d D U P B -1
H49A H 0.353185 0.624410 0.070156 0.241 Uiso 0.5 1 calc GR . P B -1
H49B H 0.324447 0.478282 0.074853 0.241 Uiso 0.5 1 calc GR . P B -1
H49C H 0.265211 0.560613 0.121007 0.241 Uiso 0.5 1 calc GR . P B -1


_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
Tl1A N1 2.474(4) . ?
Tl1A N3 2.517(3) . ?
N2 N1 1.307(3) . ?
N2 N3 1.315(3) . ?
N1 C1 1.408(4) . ?
N1 Tl1 2.484(3) . ?
N3 C25 1.403(4) . ?
N3 Tl1 2.528(3) . ?
C7 C8 1.399(5) . ?
C7 C12 1.411(5) . ?
C7 C2 1.501(4) . ?
C10 C9 1.383(5) . ?
C10 C11 1.376(5) . ?
C10 C14 1.516(5) . ?
C25 C30 1.415(4) . ?
C25 C26 1.410(5) . ?
C16 C21 1.398(5) . ?
C16 C17 1.408(5) . ?
C16 C6 1.500(4) . ?
C21 C20 1.389(5) . ?
C21 C24 1.508(5) . ?
C30 C40 1.488(5) . ?
C30 C29 1.392(4) . ?
C40 C45 1.409(5) . ?
C40 C41 1.409(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.511(5) . ?
C1 C6 1.408(4) . ?
C1 C2 1.405(4) . ?
C19 C18 1.375(5) . ?
C19 C20 1.379(5) . ?
C19 C23 1.514(5) . ?
C45 C44 1.378(5) . ?
C45 C48 1.518(5) . ?
C11 C12 1.391(5) . ?
C17 C18 1.403(5) . ?
C17 C22 1.497(5) . ?
C29 C28 1.375(5) . ?
C12 C15 1.504(5) . ?
C6 C5 1.392(4) . ?
C2 C3 1.394(4) . ?
C42 C41 1.383(5) . ?
C42 C43 1.385(5) . ?
C4 C3 1.384(5) . ?
C4 C5 1.383(4) . ?
C41 C46 1.507(5) . ?
C44 C43 1.395(5) . ?
C36 C31 1.408(5) . ?
C36 C35 1.389(5) . ?
C36 C39 1.505(5) . ?
C28 C27 1.382(5) . ?
C27 C26 1.396(4) . ?
C26 C31 1.490(4) . ?
C31 C32 1.397(5) . ?
C43 C47 1.502(5) . ?
C33 C32 1.382(5) . ?
C33 C34 1.394(5) . ?
C35 C34 1.382(5) . ?
C32 C37 1.504(5) . ?
C34 C38 1.504(5) . ?
C54 C53 1.492(11) . ?
C53 C52 1.460(13) . ?
C52 C51 1.369(11) . ?
C51 C50 1.386(14) . ?
C50 C49 1.470(13) . ?

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
N1 Tl1A N3 50.29(9) . . ?
N1 N2 N3 108.0(2) . . ?
N2 N1 Tl1A 101.77(17) . . ?
N2 N1 C1 119.9(2) . . ?
N2 N1 Tl1 102.18(16) . . ?
C1 N1 Tl1A 136.5(2) . . ?
C1 N1 Tl1 137.66(19) . . ?
N2 N3 Tl1A 99.38(18) . . ?
N2 N3 C25 119.7(3) . . ?
N2 N3 Tl1 99.76(17) . . ?
C25 N3 Tl1A 140.9(2) . . ?
C25 N3 Tl1 139.85(19) . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 C2 120.9(3) . . ?
C12 C7 C2 119.6(3) . . ?
C9 C10 C14 120.9(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C14 120.7(3) . . ?
N3 C25 C30 113.3(3) . . ?
N3 C25 C26 126.7(3) . . ?
C26 C25 C30 119.8(3) . . ?
C21 C16 C17 119.8(3) . . ?
C21 C16 C6 120.7(3) . . ?
C17 C16 C6 119.3(3) . . ?
C16 C21 C24 122.5(3) . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C24 118.4(3) . . ?
C25 C30 C40 120.6(3) . . ?
C29 C30 C25 119.4(3) . . ?
C29 C30 C40 120.0(3) . . ?
C45 C40 C30 120.3(3) . . ?
C41 C40 C30 120.7(3) . . ?
C41 C40 C45 118.9(3) . . ?
C7 C8 C13 121.5(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 119.2(3) . . ?
N1 C1 C6 125.4(3) . . ?
C2 C1 N1 114.1(3) . . ?
C2 C1 C6 120.1(3) . . ?
C10 C9 C8 121.6(3) . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 C23 121.4(4) . . ?
C20 C19 C23 120.7(4) . . ?
C40 C45 C48 119.6(3) . . ?
C44 C45 C40 119.3(3) . . ?
C44 C45 C48 121.1(3) . . ?
C10 C11 C12 122.4(3) . . ?
C16 C17 C22 122.1(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C22 119.6(3) . . ?
C28 C29 C30 121.3(3) . . ?
C7 C12 C15 121.1(3) . . ?
C11 C12 C7 118.7(3) . . ?
C11 C12 C15 120.1(3) . . ?
C1 C6 C16 123.7(3) . . ?
C5 C6 C16 118.1(3) . . ?
C5 C6 C1 118.0(3) . . ?
C19 C18 C17 122.4(3) . . ?
C1 C2 C7 120.3(3) . . ?
C3 C2 C7 119.9(3) . . ?
C3 C2 C1 119.8(3) . . ?
C41 C42 C43 122.6(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C3 C2 120.3(3) . . ?
C19 C20 C21 122.4(3) . . ?
C40 C41 C46 120.3(3) . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 C46 120.3(3) . . ?
C4 C5 C6 122.1(3) . . ?
C45 C44 C43 122.7(3) . . ?
C31 C36 C39 121.3(3) . . ?
C35 C36 C31 118.5(3) . . ?
C35 C36 C39 120.2(3) . . ?
C29 C28 C27 119.0(3) . . ?
C28 C27 C26 122.6(3) . . ?
C25 C26 C31 124.5(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C31 117.5(3) . . ?
C36 C31 C26 119.7(3) . . ?
C32 C31 C36 120.0(3) . . ?
C32 C31 C26 120.1(3) . . ?
C42 C43 C44 117.0(3) . . ?
C42 C43 C47 121.3(3) . . ?
C44 C43 C47 121.7(3) . . ?
C32 C33 C34 122.2(4) . . ?
C34 C35 C36 122.5(3) . . ?
C31 C32 C37 120.3(3) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 C37 120.5(3) . . ?
C33 C34 C38 121.4(4) . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C38 121.1(4) . . ?
N1 Tl1 N3 50.06(8) . . ?
C52 C53 C54 112.9(12) . . ?
C51 C52 C53 133.5(16) . . ?
C52 C51 C50 122.4(18) . . ?
C51 C50 C49 124.1(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1896493'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[In(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 In0.75 N3, 0.5(C7 H8)'
_chemical_formula_sum            'C51.50 H54 In0.75 N3'
_chemical_formula_weight         801.09
_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'
In In -0.7276 1.3100 '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                   10.4601(5)
_cell_length_b                   11.3940(6)
_cell_length_c                   19.9439(9)
_cell_angle_alpha                103.975(4)
_cell_angle_beta                 95.003(4)
_cell_angle_gamma                110.046(5)
_cell_volume                     2128.86(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7333
_cell_measurement_theta_min      3.0029
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   91.00  118.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00  103.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   77.0000  -30.0000 116

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   37.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   77.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   68.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.1319   77.0000 -150.0000 122

#__ type_ start__ end____ width___ exp.time_
  5 omega  -59.00   33.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.1319   77.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega -115.00    3.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.1319  -38.0000  150.0000 118
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0075452000
_diffrn_orient_matrix_UB_12      -0.0314042000
_diffrn_orient_matrix_UB_13      -0.0362666000
_diffrn_orient_matrix_UB_21      0.0494392000
_diffrn_orient_matrix_UB_22      0.0577158000
_diffrn_orient_matrix_UB_23      -0.0037739000
_diffrn_orient_matrix_UB_31      0.0538227000
_diffrn_orient_matrix_UB_32      -0.0218434000
_diffrn_orient_matrix_UB_33      0.0078774000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5850
_reflns_number_total             8694
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8694
_refine_ls_number_restraints     549
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.045
_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)+(0.0348P)²+1.7033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C51 \\sim C51-C52 \\sim C52-C53 \\sim C53-C54 \\sim C54-C55 \\sim C55-C50
 with sigma of 0.02
 C50-C54 \\sim C50-C52 \\sim C55-C53 \\sim C51-C55 \\sim C52-C54 \\sim C51-C53
 with sigma of 0.04
 C49-C55 \\sim C49-C51
 with sigma of 0.04
3. Restrained planarity
 C49, C50, C51, C52, C53, C54, C55
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C49, C50, C51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, In1, N3, N1, N2, C25, C1, C26, C30, C2, C6, C31, C27, C40, C29, C7, C3,
 C5, C16, C32, C36, C28, C41, C45, C8, C12, C4, C11, C21, C17, C33, C37, C35,
 C39, C42, C46, C44, C48, C13, C9, C15, C10, C24, C22, C18, C34, C43, C14, C19,
 C38, C47, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: In1(0.75) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5) C51(0.5)
 H51(0.5) C52(0.5) H52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5)
 H55(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C42(H42), C20(H20), C44(H44), C28(H28), C27(H27), C5(H5), C33(H33),
 C9(H9), C4(H4), C11(H11), C35(H35), C3(H3), C18(H18), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55)
7.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C38(H38A,H38B,
 H38C), C22(H22A,H22B,H22C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C14(H14A,
 H14B,H14C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C47(H47A,H47B,H47C),
 C23(H23A,H23B,H23C), C49(H49A,H49B,H49C)
;
_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
In1 In 0.29246(5) 0.53423(5) 0.60909(2) 0.04397(16) Uani 0.75 1 d . U P . .
N2 N 0.2413(3) 0.5282(3) 0.74951(15) 0.0235(7) Uani 1 1 d . U . . .
N3 N 0.1908(3) 0.5822(3) 0.70875(15) 0.0254(7) Uani 1 1 d . U . . .
N1 N 0.3256(3) 0.4827(3) 0.71747(16) 0.0279(7) Uani 1 1 d . U . . .
C1 C 0.4107(4) 0.4342(4) 0.75300(19) 0.0255(8) Uani 1 1 d . U . . .
C41 C -0.0365(4) 0.4397(4) 0.84527(19) 0.0234(8) Uani 1 1 d . U . . .
C31 C 0.2142(4) 0.8115(4) 0.67869(19) 0.0250(8) Uani 1 1 d . U . . .
C40 C -0.0420(4) 0.4410(4) 0.77507(18) 0.0228(8) Uani 1 1 d . U . . .
C7 C 0.4192(4) 0.5640(4) 0.87905(19) 0.0281(9) Uani 1 1 d . U . . .
C25 C 0.0873(4) 0.6302(4) 0.72845(18) 0.0230(8) Uani 1 1 d . U . . .
C26 C 0.0964(4) 0.7443(4) 0.71094(18) 0.0239(8) Uani 1 1 d . U . . .
C29 C -0.1247(4) 0.6201(4) 0.76972(18) 0.0260(8) Uani 1 1 d . U . . .
H29 H -0.201582 0.577673 0.788873 0.031 Uiso 1 1 calc R . . . .
C8 C 0.4703(4) 0.6980(4) 0.8847(2) 0.0301(9) Uani 1 1 d . U . . .
C2 C 0.4576(4) 0.4713(4) 0.8258(2) 0.0283(9) Uani 1 1 d . U . . .
C42 C -0.0567(4) 0.3229(4) 0.8610(2) 0.0279(9) Uani 1 1 d . U . . .
H42 H -0.050806 0.322797 0.908762 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2246(4) 0.1625(4) 0.5294(2) 0.0375(10) Uani 1 1 d . U . . .
H20 H 0.135967 0.095046 0.510467 0.045 Uiso 1 1 calc R . . . .
C30 C -0.0232(4) 0.5659(4) 0.75811(18) 0.0233(8) Uani 1 1 d . U . . .
C19 C 0.3019(4) 0.2173(4) 0.4839(2) 0.0369(10) Uani 1 1 d . U . . .
C44 C -0.0929(4) 0.2091(4) 0.7403(2) 0.0289(9) Uani 1 1 d . U . . .
H44 H -0.114330 0.129870 0.704172 0.035 Uiso 1 1 calc R . . . .
C12 C 0.3401(4) 0.5180(4) 0.9273(2) 0.0296(9) Uani 1 1 d . U . . .
C34 C 0.4367(4) 0.9445(4) 0.6221(2) 0.0304(9) Uani 1 1 d . U . . .
C32 C 0.3390(4) 0.9003(4) 0.7235(2) 0.0280(9) Uani 1 1 d . U . . .
C28 C -0.1141(4) 0.7342(4) 0.7537(2) 0.0290(9) Uani 1 1 d . U . . .
H28 H -0.182643 0.770181 0.762764 0.035 Uiso 1 1 calc R . . . .
C21 C 0.2721(4) 0.2028(4) 0.6018(2) 0.0343(9) Uani 1 1 d . U . . .
C45 C -0.0703(4) 0.3250(4) 0.7217(2) 0.0272(9) Uani 1 1 d . U . . .
C27 C -0.0049(4) 0.7961(4) 0.72455(19) 0.0272(9) Uani 1 1 d . U . . .
H27 H 0.001404 0.874364 0.713708 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4554(4) 0.3473(4) 0.7068(2) 0.0274(9) Uani 1 1 d . U . . .
C43 C -0.0849(4) 0.2068(4) 0.8095(2) 0.0313(9) Uani 1 1 d . U . . .
C13 C 0.5605(4) 0.7499(4) 0.8355(2) 0.0404(11) Uani 1 1 d . U . . .
H13A H 0.628416 0.708435 0.829591 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.608923 0.844584 0.855177 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.502878 0.730583 0.789761 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.5503(4) 0.3021(4) 0.7346(2) 0.0335(10) Uani 1 1 d . U . . .
H5 H 0.583483 0.246123 0.703945 0.040 Uiso 1 1 calc R . . . .
C46 C -0.0099(4) 0.5615(4) 0.90380(19) 0.0319(9) Uani 1 1 d . U . . .
H46A H 0.067865 0.633732 0.897723 0.048 Uiso 1 1 calc GR . . . .
H46B H 0.012741 0.546902 0.949067 0.048 Uiso 1 1 calc GR . . . .
H46C H -0.092838 0.583090 0.902752 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.4482(4) 0.9633(4) 0.6938(2) 0.0321(9) Uani 1 1 d . U . . .
H33 H 0.533533 1.021230 0.723853 0.039 Uiso 1 1 calc R . . . .
C36 C 0.2011(4) 0.7891(4) 0.6062(2) 0.0287(9) Uani 1 1 d . U . . .
C10 C 0.3577(4) 0.7384(4) 0.9846(2) 0.0325(9) Uani 1 1 d . U . . .
C9 C 0.4375(4) 0.7823(4) 0.93733(19) 0.0332(9) Uani 1 1 d . U . . .
H9 H 0.470918 0.872720 0.940835 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5961(4) 0.3379(4) 0.8060(2) 0.0357(10) Uani 1 1 d . U . . .
H4 H 0.659300 0.305248 0.824379 0.043 Uiso 1 1 calc R . . . .
C16 C 0.4029(4) 0.3038(4) 0.6297(2) 0.0267(8) Uani 1 1 d . U . . .
C11 C 0.3108(4) 0.6062(4) 0.97920(19) 0.0315(9) Uani 1 1 d . U . . .
H11 H 0.257285 0.575040 1.011827 0.038 Uiso 1 1 calc R . . . .
C48 C -0.0774(4) 0.3199(4) 0.64520(19) 0.0321(9) Uani 1 1 d . U . . .
H48A H -0.111498 0.385805 0.636261 0.048 Uiso 1 1 calc GR . . . .
H48B H -0.140441 0.233077 0.616006 0.048 Uiso 1 1 calc GR . . . .
H48C H 0.015234 0.337515 0.633589 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.5542(4) 1.0219(4) 0.5921(2) 0.0395(10) Uani 1 1 d . U . . .
H38A H 0.531400 1.090142 0.578041 0.059 Uiso 1 1 calc GR . . . .
H38B H 0.568142 0.963522 0.550932 0.059 Uiso 1 1 calc GR . . . .
H38C H 0.639247 1.062193 0.627764 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.4826(4) 0.3593(4) 0.5842(2) 0.0316(9) Uani 1 1 d . U . . .
C22 C 0.6227(4) 0.4681(4) 0.6129(2) 0.0433(11) Uani 1 1 d . U . . .
H22A H 0.612570 0.541619 0.646293 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.662371 0.496649 0.574162 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.684290 0.436613 0.636974 0.065 Uiso 1 1 calc GR . . . .
C35 C 0.3125(4) 0.8568(4) 0.5789(2) 0.0341(9) Uani 1 1 d . U . . .
H35 H 0.303161 0.842525 0.529470 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5509(4) 0.4209(4) 0.8507(2) 0.0353(10) Uani 1 1 d . U . . .
H3 H 0.583670 0.444749 0.899912 0.042 Uiso 1 1 calc R . . . .
C15 C 0.2867(4) 0.3764(4) 0.9246(2) 0.0391(10) Uani 1 1 d . U . . .
H15A H 0.245297 0.322593 0.876036 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.216441 0.360138 0.954341 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.363351 0.354003 0.941800 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.4318(4) 0.3152(4) 0.5123(2) 0.0360(10) Uani 1 1 d . U . . .
H18 H 0.486970 0.352694 0.481831 0.043 Uiso 1 1 calc R . . . .
C24 C 0.1865(4) 0.1384(4) 0.6488(2) 0.0436(11) Uani 1 1 d . U . . .
H24A H 0.098612 0.072116 0.620666 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.168065 0.204087 0.684092 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.236986 0.096898 0.672495 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.3209(5) 0.8306(4) 1.0400(2) 0.0450(11) Uani 1 1 d . U . . .
H14A H 0.386344 0.920102 1.047585 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.325463 0.807164 1.084044 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.226762 0.824631 1.024410 0.068 Uiso 1 1 calc GR . . . .
C39 C 0.0670(4) 0.6952(4) 0.5570(2) 0.0457(12) Uani 1 1 d . U . . .
H39A H 0.026276 0.620011 0.574665 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.085930 0.665202 0.509958 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.002113 0.739573 0.554618 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.3510(5) 0.9315(5) 0.8023(2) 0.0454(12) Uani 1 1 d . U . . .
H37A H 0.294758 0.982637 0.817771 0.068 Uiso 1 1 calc GR . . . .
H37B H 0.448080 0.982000 0.825017 0.068 Uiso 1 1 calc GR . . . .
H37C H 0.317970 0.850093 0.815420 0.068 Uiso 1 1 calc GR . . . .
C47 C -0.1053(5) 0.0814(4) 0.8277(3) 0.0469(12) Uani 1 1 d . U . . .
H47A H -0.032613 0.050123 0.813337 0.070 Uiso 1 1 calc GR . . . .
H47B H -0.196154 0.015510 0.802990 0.070 Uiso 1 1 calc GR . . . .
H47C H -0.100243 0.097039 0.878538 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.2472(5) 0.1744(5) 0.4055(2) 0.0527(13) Uani 1 1 d . U . . .
H23A H 0.165254 0.093201 0.393126 0.079 Uiso 1 1 calc GR . . . .
H23B H 0.318887 0.159815 0.379966 0.079 Uiso 1 1 calc GR . . . .
H23C H 0.221993 0.242435 0.392622 0.079 Uiso 1 1 calc GR . . . .
C49 C 1.1964(19) 1.0564(17) 0.9581(9) 0.057(6) Uani 0.5 1 d D U P A -1
H49A H 1.229542 0.984409 0.950425 0.086 Uiso 0.5 1 calc GR . P A -1
H49B H 1.266338 1.134212 0.992108 0.086 Uiso 0.5 1 calc GR . P A -1
H49C H 1.179606 1.075264 0.913435 0.086 Uiso 0.5 1 calc GR . P A -1
C50 C 1.0621(9) 1.0180(8) 0.9864(4) 0.0390(19) Uani 0.5 1 d D U P A -1
C51 C 0.9583(14) 0.8975(15) 0.9543(9) 0.037(6) Uani 0.5 1 d D U P A -1
H51 H 0.971426 0.839500 0.914903 0.044 Uiso 0.5 1 calc R . P A -1
C52 C 0.8369(9) 0.8609(8) 0.9788(4) 0.042(2) Uani 0.5 1 d D U P A -1
H52 H 0.766152 0.777540 0.956806 0.050 Uiso 0.5 1 calc R . P A -1
C53 C 0.8176(17) 0.9457(13) 1.0356(8) 0.044(4) Uani 0.5 1 d D U P A -1
H53 H 0.733012 0.920893 1.052480 0.053 Uiso 0.5 1 calc R . P A -1
C54 C 0.9208(9) 1.0668(9) 1.0682(5) 0.046(2) Uani 0.5 1 d D U P A -1
H54 H 0.907536 1.124959 1.107364 0.056 Uiso 0.5 1 calc R . P A -1
C55 C 1.0433(15) 1.1023(16) 1.0432(10) 0.041(6) Uani 0.5 1 d D U P A -1
H55 H 1.114769 1.185234 1.065354 0.049 Uiso 0.5 1 calc R . P A -1


_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
In1 N3 2.371(3) . ?
In1 N1 2.400(3) . ?
N2 N3 1.307(4) . ?
N2 N1 1.307(4) . ?
N3 C25 1.414(4) . ?
N1 C1 1.419(4) . ?
C1 C2 1.402(5) . ?
C1 C6 1.415(5) . ?
C41 C40 1.400(5) . ?
C41 C42 1.390(5) . ?
C41 C46 1.504(5) . ?
C31 C26 1.500(5) . ?
C31 C32 1.407(5) . ?
C31 C36 1.392(5) . ?
C40 C30 1.494(5) . ?
C40 C45 1.401(5) . ?
C7 C8 1.406(6) . ?
C7 C2 1.493(5) . ?
C7 C12 1.403(5) . ?
C25 C26 1.400(5) . ?
C25 C30 1.404(5) . ?
C26 C27 1.395(5) . ?
C29 C30 1.409(5) . ?
C29 C28 1.383(5) . ?
C8 C13 1.503(5) . ?
C8 C9 1.395(5) . ?
C2 C3 1.402(5) . ?
C42 C43 1.384(5) . ?
C20 C19 1.386(6) . ?
C20 C21 1.393(6) . ?
C19 C18 1.390(6) . ?
C19 C23 1.515(6) . ?
C44 C45 1.405(5) . ?
C44 C43 1.382(5) . ?
C12 C11 1.393(5) . ?
C12 C15 1.501(6) . ?
C34 C33 1.383(5) . ?
C34 C38 1.513(5) . ?
C34 C35 1.388(5) . ?
C32 C33 1.389(5) . ?
C32 C37 1.510(5) . ?
C28 C27 1.379(5) . ?
C21 C16 1.408(5) . ?
C21 C24 1.500(6) . ?
C45 C48 1.508(5) . ?
C6 C5 1.397(5) . ?
C6 C16 1.487(5) . ?
C43 C47 1.508(6) . ?
C5 C4 1.373(5) . ?
C36 C35 1.395(5) . ?
C36 C39 1.516(5) . ?
C10 C9 1.384(5) . ?
C10 C11 1.388(6) . ?
C10 C14 1.504(6) . ?
C4 C3 1.374(6) . ?
C16 C17 1.402(5) . ?
C17 C22 1.510(6) . ?
C17 C18 1.388(5) . ?
C49 C50 1.52(2) . ?
C50 C51 1.381(12) . ?
C50 C55 1.373(12) . ?
C51 C52 1.367(11) . ?
C52 C53 1.380(13) . ?
C53 C54 1.383(13) . ?
C54 C55 1.381(12) . ?

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
N3 In1 N1 52.52(10) . . ?
N1 N2 N3 107.7(3) . . ?
N2 N3 In1 100.5(2) . . ?
N2 N3 C25 119.4(3) . . ?
C25 N3 In1 139.3(2) . . ?
N2 N1 In1 99.1(2) . . ?
N2 N1 C1 120.5(3) . . ?
C1 N1 In1 140.0(2) . . ?
C2 C1 N1 126.2(3) . . ?
C2 C1 C6 120.5(3) . . ?
C6 C1 N1 113.2(3) . . ?
C40 C41 C46 121.5(3) . . ?
C42 C41 C40 119.1(4) . . ?
C42 C41 C46 119.5(3) . . ?
C32 C31 C26 118.5(3) . . ?
C36 C31 C26 121.3(3) . . ?
C36 C31 C32 120.2(3) . . ?
C41 C40 C30 119.1(3) . . ?
C41 C40 C45 119.9(3) . . ?
C45 C40 C30 121.0(3) . . ?
C8 C7 C2 120.6(4) . . ?
C12 C7 C8 119.9(4) . . ?
C12 C7 C2 119.3(4) . . ?
C26 C25 N3 114.5(3) . . ?
C26 C25 C30 121.2(3) . . ?
C30 C25 N3 124.2(3) . . ?
C25 C26 C31 120.7(3) . . ?
C27 C26 C31 120.0(3) . . ?
C27 C26 C25 119.2(4) . . ?
C28 C29 C30 121.0(4) . . ?
C7 C8 C13 120.7(4) . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 C13 120.5(4) . . ?
C1 C2 C7 124.9(3) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 C7 117.2(3) . . ?
C43 C42 C41 122.3(4) . . ?
C19 C20 C21 122.4(4) . . ?
C25 C30 C40 123.7(3) . . ?
C25 C30 C29 117.7(3) . . ?
C29 C30 C40 118.5(3) . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 C23 121.7(4) . . ?
C18 C19 C23 120.2(4) . . ?
C43 C44 C45 122.0(4) . . ?
C7 C12 C15 121.8(4) . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 C15 119.1(4) . . ?
C33 C34 C38 120.7(4) . . ?
C33 C34 C35 118.2(4) . . ?
C35 C34 C38 121.1(4) . . ?
C31 C32 C37 120.4(3) . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 C37 120.7(4) . . ?
C27 C28 C29 120.5(3) . . ?
C20 C21 C16 118.7(4) . . ?
C20 C21 C24 120.6(4) . . ?
C16 C21 C24 120.7(4) . . ?
C40 C45 C44 118.7(3) . . ?
C40 C45 C48 122.5(3) . . ?
C44 C45 C48 118.8(3) . . ?
C28 C27 C26 120.3(4) . . ?
C1 C6 C16 121.0(3) . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C16 120.0(3) . . ?
C42 C43 C47 121.5(4) . . ?
C44 C43 C42 117.9(4) . . ?
C44 C43 C47 120.6(4) . . ?
C4 C5 C6 120.6(4) . . ?
C34 C33 C32 122.1(4) . . ?
C31 C36 C35 119.1(4) . . ?
C31 C36 C39 121.1(4) . . ?
C35 C36 C39 119.9(3) . . ?
C9 C10 C11 118.2(4) . . ?
C9 C10 C14 121.2(4) . . ?
C11 C10 C14 120.6(4) . . ?
C10 C9 C8 122.1(4) . . ?
C5 C4 C3 120.2(4) . . ?
C21 C16 C6 119.3(4) . . ?
C17 C16 C21 119.5(4) . . ?
C17 C16 C6 121.2(3) . . ?
C10 C11 C12 121.9(4) . . ?
C16 C17 C22 120.5(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 C22 119.6(4) . . ?
C34 C35 C36 121.7(4) . . ?
C4 C3 C2 121.8(4) . . ?
C17 C18 C19 121.4(4) . . ?
C51 C50 C49 119.4(9) . . ?
C55 C50 C49 120.6(10) . . ?
C55 C50 C51 120.0(9) . . ?
C52 C51 C50 120.5(10) . . ?
C51 C52 C53 119.7(11) . . ?
C52 C53 C54 120.3(12) . . ?
C55 C54 C53 119.5(11) . . ?
C50 C55 C54 120.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1896484'
loop_
_audit_author_name
_audit_author_address
'Alasdair McKay'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
alasdair.mckay@unimelb.edu.au
_chemical_name_common            '[GaMe2(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H56 Ga N3, C3 H7'
_chemical_formula_sum            'C53 H63 Ga N3'
_chemical_formula_weight         811.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.8007(6)
_cell_length_b                   11.8461(7)
_cell_length_c                   19.6602(11)
_cell_angle_alpha                97.282(3)
_cell_angle_beta                 96.972(3)
_cell_angle_gamma                111.686(2)
_cell_volume                     2279.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1243 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.8998. The Ι/2 correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35298
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8699
_reflns_number_total             9992
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.059
_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     539
_refine_ls_number_reflns         9992
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+2.0902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C51A-C53 \\sim C52-C53 \\sim C51-C51A \\sim C51-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C53 \\sim C52 \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C53 \\sim C51A \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 C53, C52, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C51A, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(H53C)=Sof(H53D)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=1-FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(H53A)=Sof(H53B)=Sof(C51A)=Sof(H51G)=
 Sof(H51H)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C53(H53C,H53D), C53(H53A,H53B), C52(H52A,H52B), C51A(H51G,H51H)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C35(H35), C4(H4), C27(H27), C3(H3), C33(H33), C29(H29), C28(H28),
 C9(H9), C18(H18), C11(H11), C20(H20), C44(H44), C42(H42)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C39(H39A,H39B,
 H39C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C15(H15A,H15B,H15C), C46(H46A,
 H46B,H46C), C13(H13A,H13B,H13C), C50(H50A,H50B,H50C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C47(H47A,H47B,H47C), C14(H14A,H14B,H14C), C51(H51D,H51E,
 H51F), C51(H51A,H51B,H51C)
;
_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 0.82352(2) 0.58189(2) 0.64946(2) 0.02742(8) Uani 1 1 d . . . . .
N3 N 0.69638(16) 0.58390(15) 0.71811(8) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.73147(16) 0.51681(15) 0.75853(8) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.81884(16) 0.48391(15) 0.72943(8) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.7177(2) 0.81403(18) 0.68347(10) 0.0221(4) Uani 1 1 d . . . . .
C40 C 0.44105(19) 0.4180(2) 0.76517(11) 0.0243(4) Uani 1 1 d . . . . .
C26 C 0.6015(2) 0.73537(19) 0.71321(10) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.7002(2) 0.8167(2) 0.61189(11) 0.0269(4) Uani 1 1 d . . . . .
C5 C 1.0302(2) 0.4137(2) 0.86925(12) 0.0333(5) Uani 1 1 d . . . . .
H5 H 1.062399 0.435151 0.918184 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4724(2) 0.54703(19) 0.75350(10) 0.0224(4) Uani 1 1 d . . . . .
C35 C 0.9409(2) 0.9733(2) 0.69880(12) 0.0302(5) Uani 1 1 d . . . . .
H35 H 1.023139 1.027258 0.728747 0.036 Uiso 1 1 calc R . . . .
C25 C 0.58978(19) 0.62092(18) 0.73033(9) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.9257(2) 0.9779(2) 0.62856(13) 0.0309(5) Uani 1 1 d . . . . .
C45 C 0.4272(2) 0.3914(2) 0.83208(12) 0.0311(5) Uani 1 1 d . . . . .
C12 C 0.7463(2) 0.2022(2) 0.62992(12) 0.0313(5) Uani 1 1 d . . . . .
C36 C 0.8399(2) 0.89219(19) 0.72705(11) 0.0266(4) Uani 1 1 d . . . . .
C4 C 1.0666(3) 0.3306(2) 0.82993(14) 0.0384(6) Uani 1 1 d . . . . .
H4 H 1.124358 0.296172 0.851418 0.046 Uiso 1 1 calc R . . . .
C6 C 0.9471(2) 0.46728(19) 0.83913(11) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.89641(19) 0.43115(18) 0.76689(11) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.8989(2) 0.7525(2) 0.97861(11) 0.0334(5) Uani 1 1 d . . . . .
C8 C 0.9523(2) 0.3413(2) 0.59961(12) 0.0316(5) Uani 1 1 d . . . . .
C27 C 0.4998(2) 0.7786(2) 0.72269(12) 0.0296(5) Uani 1 1 d . . . . .
H27 H 0.507922 0.856584 0.711736 0.036 Uiso 1 1 calc R . . . .
C3 C 1.0184(2) 0.2975(2) 0.75865(13) 0.0340(5) Uani 1 1 d . . . . .
H3 H 1.044950 0.241236 0.731384 0.041 Uiso 1 1 calc R . . . .
C33 C 0.8045(2) 0.8978(2) 0.58563(12) 0.0319(5) Uani 1 1 d . . . . .
H33 H 0.792965 0.898549 0.537034 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3739(2) 0.5947(2) 0.76222(11) 0.0288(5) Uani 1 1 d . . . . .
H29 H 0.295279 0.546905 0.778564 0.035 Uiso 1 1 calc R . . . .
C16 C 0.9266(2) 0.56631(19) 0.88612(10) 0.0237(4) Uani 1 1 d . . . . .
C28 C 0.3873(2) 0.7092(2) 0.74782(12) 0.0333(5) Uani 1 1 d . . . . .
H28 H 0.319520 0.740122 0.755168 0.040 Uiso 1 1 calc R . . . .
C7 C 0.8749(2) 0.29820(19) 0.65027(11) 0.0259(4) Uani 1 1 d . . . . .
C10 C 0.7711(2) 0.1942(2) 0.50862(13) 0.0375(5) Uani 1 1 d . . . . .
C2 C 0.9322(2) 0.34503(19) 0.72646(11) 0.0258(4) Uani 1 1 d . . . . .
C17 C 1.0183(2) 0.6891(2) 0.89461(11) 0.0276(4) Uani 1 1 d . . . . .
C37 C 0.5700(2) 0.7340(3) 0.56285(12) 0.0389(6) Uani 1 1 d . . . . .
H37A H 0.506760 0.775691 0.560748 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.529489 0.656530 0.579805 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.589293 0.715982 0.516183 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.8986(3) 0.2886(2) 0.52952(13) 0.0378(5) Uani 1 1 d . . . . .
H9 H 0.950804 0.318230 0.495179 0.045 Uiso 1 1 calc R . . . .
C18 C 1.0027(2) 0.7796(2) 0.94042(11) 0.0320(5) Uani 1 1 d . . . . .
H18 H 1.065053 0.862835 0.945877 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6975(2) 0.1529(2) 0.55954(13) 0.0367(5) Uani 1 1 d . . . . .
H11 H 0.609989 0.088242 0.545887 0.044 Uiso 1 1 calc R . . . .
C38 C 1.0373(3) 1.0649(2) 0.59860(15) 0.0419(6) Uani 1 1 d . . . . .
H38A H 1.104569 1.127138 0.636513 0.063 Uiso 1 1 calc GR . . . .
H38B H 0.999082 1.106014 0.566829 0.063 Uiso 1 1 calc GR . . . .
H38C H 1.080794 1.018170 0.572974 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.8250(2) 0.5357(2) 0.92662(11) 0.0286(5) Uani 1 1 d . . . . .
C41 C 0.4119(2) 0.3208(2) 0.70910(12) 0.0310(5) Uani 1 1 d . . . . .
C43 C 0.3581(2) 0.1727(3) 0.78672(18) 0.0476(7) Uani 1 1 d . . . . .
C49 C 1.0015(2) 0.7168(2) 0.66801(15) 0.0414(6) Uani 1 1 d . . . . .
H49A H 1.070581 0.683335 0.661163 0.062 Uiso 1 1 calc GR . . . .
H49B H 1.020614 0.760817 0.716211 0.062 Uiso 1 1 calc GR . . . .
H49C H 1.003008 0.774103 0.635983 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.8635(3) 0.8885(3) 0.80388(12) 0.0432(6) Uani 1 1 d . . . . .
H39A H 0.947029 0.958104 0.827381 0.065 Uiso 1 1 calc GR . . . .
H39B H 0.871716 0.810637 0.810111 0.065 Uiso 1 1 calc GR . . . .
H39C H 0.786870 0.894335 0.824006 0.065 Uiso 1 1 calc GR . . . .
C22 C 1.1361(3) 0.7222(2) 0.85639(14) 0.0413(6) Uani 1 1 d . . . . .
H22A H 1.177751 0.812158 0.860326 0.062 Uiso 1 1 calc GR . . . .
H22B H 1.103834 0.683032 0.807101 0.062 Uiso 1 1 calc GR . . . .
H22C H 1.203316 0.692925 0.876931 0.062 Uiso 1 1 calc GR . . . .
C48 C 0.4547(3) 0.4922(3) 0.89381(12) 0.0432(6) Uani 1 1 d . . . . .
H48A H 0.377875 0.517665 0.892313 0.065 Uiso 1 1 calc GR . . . .
H48B H 0.537027 0.563282 0.892242 0.065 Uiso 1 1 calc GR . . . .
H48C H 0.466977 0.461365 0.937019 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.6656(3) 0.1495(3) 0.68398(15) 0.0448(6) Uani 1 1 d . . . . .
H15A H 0.577478 0.085879 0.660736 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.651911 0.215671 0.713327 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.714985 0.112825 0.713051 0.067 Uiso 1 1 calc GR . . . .
C46 C 0.4233(3) 0.3430(2) 0.63606(13) 0.0425(6) Uani 1 1 d . . . . .
H46A H 0.404974 0.416470 0.629782 0.064 Uiso 1 1 calc GR . . . .
H46B H 0.357436 0.271090 0.602664 0.064 Uiso 1 1 calc GR . . . .
H46C H 0.515074 0.356008 0.628135 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.8128(2) 0.6297(2) 0.97176(12) 0.0333(5) Uani 1 1 d . . . . .
H20 H 0.743175 0.609077 0.998799 0.040 Uiso 1 1 calc R . . . .
C13 C 1.0947(3) 0.4390(3) 0.61993(15) 0.0449(6) Uani 1 1 d . . . . .
H13A H 1.158126 0.400022 0.631916 0.067 Uiso 1 1 calc GR . . . .
H13B H 1.099659 0.499292 0.660301 0.067 Uiso 1 1 calc GR . . . .
H13C H 1.118722 0.481165 0.580737 0.067 Uiso 1 1 calc GR . . . .
C50 C 0.7243(3) 0.4955(3) 0.55587(12) 0.0425(6) Uani 1 1 d . . . . .
H50A H 0.779337 0.528654 0.521368 0.064 Uiso 1 1 calc GR . . . .
H50B H 0.639088 0.507451 0.547464 0.064 Uiso 1 1 calc GR . . . .
H50C H 0.704797 0.407034 0.551829 0.064 Uiso 1 1 calc GR . . . .
C44 C 0.3869(2) 0.2693(3) 0.84138(15) 0.0427(6) Uani 1 1 d . . . . .
H44 H 0.379052 0.251864 0.886880 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8814(3) 0.8535(3) 1.02634(15) 0.0520(7) Uani 1 1 d . . . . .
H23A H 0.969616 0.909214 1.054234 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.819544 0.816690 1.057386 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.843811 0.900122 0.998443 0.078 Uiso 1 1 calc GR . . . .
C42 C 0.3717(2) 0.2004(2) 0.72131(16) 0.0420(6) Uani 1 1 d . . . . .
H42 H 0.352852 0.134949 0.683234 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7350(3) 0.4030(2) 0.92293(15) 0.0430(6) Uani 1 1 d . . . . .
H24A H 0.669059 0.398234 0.953730 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.790031 0.357711 0.937762 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.686966 0.366412 0.874882 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.3146(3) 0.0406(3) 0.7982(2) 0.0747(12) Uani 1 1 d . . . . .
H47A H 0.389029 0.013031 0.794495 0.112 Uiso 1 1 calc GR . . . .
H47B H 0.235358 -0.012819 0.762847 0.112 Uiso 1 1 calc GR . . . .
H47C H 0.291353 0.036159 0.844723 0.112 Uiso 1 1 calc GR . . . .
C14 C 0.7159(3) 0.1378(3) 0.43233(15) 0.0558(8) Uani 1 1 d . . . . .
H14A H 0.708146 0.201530 0.406821 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.626358 0.071340 0.427415 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.777497 0.104141 0.413310 0.084 Uiso 1 1 calc GR . . . .
C51 C 0.6809(8) 1.0666(6) 0.8882(4) 0.153(3) Uani 1 1 d D U . . .
H51D H 0.613825 1.047358 0.845636 0.230 Uiso 0.431(10) 1 calc GR . P A 2
H51E H 0.704953 0.995283 0.892216 0.230 Uiso 0.431(10) 1 calc GR . P A 2
H51F H 0.762203 1.138306 0.886208 0.230 Uiso 0.431(10) 1 calc GR . P A 2
H51A H 0.693004 1.030702 0.843033 0.230 Uiso 0.569(10) 1 calc GR . P A 1
H51B H 0.768352 1.103571 0.920256 0.230 Uiso 0.569(10) 1 calc GR . P A 1
H51C H 0.645348 1.130363 0.881995 0.230 Uiso 0.569(10) 1 calc GR . P A 1
C53 C 0.5390(7) 1.0004(10) 0.9794(4) 0.178(3) Uani 1 1 d D U . . .
H53C H 0.481754 0.935743 0.938873 0.214 Uiso 0.431(10) 1 calc R . P A 2
H53D H 0.600950 0.966437 1.002096 0.214 Uiso 0.431(10) 1 calc R . P A 2
H53A H 0.609922 0.991530 1.012664 0.214 Uiso 0.569(10) 1 calc R . P A 1
H53B H 0.573959 1.090295 0.979357 0.214 Uiso 0.569(10) 1 calc R . P A 1
C52 C 0.6229(11) 1.0949(9) 0.9498(6) 0.104(4) Uani 0.431(10) 1 d D U P A 2
H52A H 0.699939 1.149018 0.987140 0.125 Uiso 0.431(10) 1 calc R . P A 2
H52B H 0.570954 1.144962 0.936817 0.125 Uiso 0.431(10) 1 calc R . P A 2
C51A C 0.5821(11) 0.9662(11) 0.9182(5) 0.133(4) Uani 0.569(10) 1 d D U P A 1
H51G H 0.500381 0.921344 0.881625 0.159 Uiso 0.569(10) 1 calc R . P A 1
H51H H 0.623798 0.906703 0.927388 0.159 Uiso 0.569(10) 1 calc R . P A 1


_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 N3 2.0431(16) . ?
Ga1 N1 2.0639(17) . ?
Ga1 C49 1.948(2) . ?
Ga1 C50 1.953(2) . ?
N3 N2 1.310(2) . ?
N3 C25 1.410(2) . ?
N2 N1 1.310(2) . ?
N1 C1 1.410(3) . ?
C31 C26 1.495(3) . ?
C31 C32 1.403(3) . ?
C31 C36 1.399(3) . ?
C40 C30 1.493(3) . ?
C40 C45 1.404(3) . ?
C40 C41 1.402(3) . ?
C26 C25 1.402(3) . ?
C26 C27 1.395(3) . ?
C32 C33 1.388(3) . ?
C32 C37 1.510(3) . ?
C5 C4 1.373(3) . ?
C5 C6 1.395(3) . ?
C30 C25 1.415(3) . ?
C30 C29 1.394(3) . ?
C35 C34 1.381(3) . ?
C35 C36 1.389(3) . ?
C34 C33 1.391(3) . ?
C34 C38 1.507(3) . ?
C45 C48 1.507(4) . ?
C45 C44 1.391(4) . ?
C12 C7 1.402(3) . ?
C12 C11 1.387(3) . ?
C12 C15 1.507(3) . ?
C36 C39 1.510(3) . ?
C4 C3 1.386(3) . ?
C6 C1 1.409(3) . ?
C6 C16 1.499(3) . ?
C1 C2 1.408(3) . ?
C19 C18 1.387(3) . ?
C19 C20 1.385(4) . ?
C19 C23 1.507(3) . ?
C8 C7 1.402(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.512(3) . ?
C27 C28 1.380(3) . ?
C3 C2 1.385(3) . ?
C29 C28 1.380(3) . ?
C16 C17 1.399(3) . ?
C16 C21 1.400(3) . ?
C7 C2 1.498(3) . ?
C10 C9 1.388(4) . ?
C10 C11 1.379(4) . ?
C10 C14 1.512(3) . ?
C17 C18 1.383(3) . ?
C17 C22 1.509(3) . ?
C21 C20 1.390(3) . ?
C21 C24 1.498(3) . ?
C41 C46 1.504(3) . ?
C41 C42 1.391(3) . ?
C43 C44 1.380(4) . ?
C43 C42 1.378(4) . ?
C43 C47 1.514(4) . ?
C51 C52 1.486(10) . ?
C51 C51A 1.514(11) . ?
C53 C53 1.235(14) 2_677 ?
C53 C52 1.399(11) . ?
C53 C51A 1.408(10) . ?

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
N3 Ga1 N1 61.08(6) . . ?
C49 Ga1 N3 117.62(10) . . ?
C49 Ga1 N1 106.68(10) . . ?
C49 Ga1 C50 123.68(12) . . ?
C50 Ga1 N3 112.03(9) . . ?
C50 Ga1 N1 119.79(10) . . ?
N2 N3 Ga1 97.09(11) . . ?
N2 N3 C25 119.63(16) . . ?
C25 N3 Ga1 143.00(13) . . ?
N1 N2 N3 105.59(15) . . ?
N2 N1 Ga1 96.11(11) . . ?
N2 N1 C1 119.73(16) . . ?
C1 N1 Ga1 141.12(13) . . ?
C32 C31 C26 119.57(18) . . ?
C36 C31 C26 120.61(18) . . ?
C36 C31 C32 119.62(19) . . ?
C45 C40 C30 119.5(2) . . ?
C41 C40 C30 120.91(19) . . ?
C41 C40 C45 119.3(2) . . ?
C25 C26 C31 123.19(18) . . ?
C27 C26 C31 117.39(18) . . ?
C27 C26 C25 119.40(19) . . ?
C31 C32 C37 121.5(2) . . ?
C33 C32 C31 119.3(2) . . ?
C33 C32 C37 119.3(2) . . ?
C4 C5 C6 121.6(2) . . ?
C25 C30 C40 125.10(18) . . ?
C29 C30 C40 116.84(18) . . ?
C29 C30 C25 117.94(19) . . ?
C34 C35 C36 122.1(2) . . ?
N3 C25 C30 124.14(18) . . ?
C26 C25 N3 115.47(17) . . ?
C26 C25 C30 120.25(18) . . ?
C35 C34 C33 118.0(2) . . ?
C35 C34 C38 121.4(2) . . ?
C33 C34 C38 120.6(2) . . ?
C40 C45 C48 121.3(2) . . ?
C44 C45 C40 119.2(2) . . ?
C44 C45 C48 119.5(2) . . ?
C7 C12 C15 120.3(2) . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C15 120.6(2) . . ?
C31 C36 C39 120.8(2) . . ?
C35 C36 C31 119.2(2) . . ?
C35 C36 C39 119.9(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C16 116.60(19) . . ?
C1 C6 C16 124.84(18) . . ?
C6 C1 N1 123.98(18) . . ?
C2 C1 N1 115.67(18) . . ?
C2 C1 C6 120.12(18) . . ?
C18 C19 C23 120.9(2) . . ?
C20 C19 C18 117.8(2) . . ?
C20 C19 C23 121.3(2) . . ?
C7 C8 C13 121.2(2) . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 C13 119.6(2) . . ?
C28 C27 C26 120.7(2) . . ?
C2 C3 C4 121.2(2) . . ?
C32 C33 C34 121.8(2) . . ?
C28 C29 C30 121.9(2) . . ?
C17 C16 C6 119.39(18) . . ?
C17 C16 C21 119.7(2) . . ?
C21 C16 C6 120.58(19) . . ?
C29 C28 C27 119.7(2) . . ?
C12 C7 C8 119.7(2) . . ?
C12 C7 C2 119.0(2) . . ?
C8 C7 C2 121.05(19) . . ?
C9 C10 C14 120.6(2) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C14 121.4(2) . . ?
C1 C2 C7 122.20(18) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7 118.66(19) . . ?
C16 C17 C22 120.5(2) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 C22 120.1(2) . . ?
C10 C9 C8 121.7(2) . . ?
C17 C18 C19 122.0(2) . . ?
C10 C11 C12 122.5(2) . . ?
C16 C21 C24 120.1(2) . . ?
C20 C21 C16 118.9(2) . . ?
C20 C21 C24 121.0(2) . . ?
C40 C41 C46 121.9(2) . . ?
C42 C41 C40 119.2(2) . . ?
C42 C41 C46 119.0(2) . . ?
C44 C43 C47 121.2(3) . . ?
C42 C43 C44 117.9(2) . . ?
C42 C43 C47 120.9(3) . . ?
C19 C20 C21 122.2(2) . . ?
C43 C44 C45 122.2(2) . . ?
C43 C42 C41 122.3(3) . . ?
C53 C53 C52 132.0(16) 2_677 . ?
C53 C53 C51A 158.3(12) 2_677 . ?
C53 C52 C51 121.1(8) . . ?
C53 C51A C51 118.6(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
