# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_rrpx167_0ma
_database_code_depnum_ccdc_archive 'CCDC 2261601'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 N2'
_chemical_formula_sum            'C36 H38 N2'
_chemical_formula_weight         498.68
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.9174(7)
_cell_length_b                   15.1027(10)
_cell_length_c                   20.9603(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.160(3)
_cell_angle_gamma                90
_cell_volume                     2759.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.508
_cell_measurement_theta_min      2.699
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1273 before and 0.0755 after correction. The Ratio of minimum to maximum transmission is 0.9306. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.528
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4104
_reflns_number_total             4534
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.071
_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)+(0.0572P)²+2.2652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6759(13)
 0.3241(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: H1(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C14(H14), C3(H3), C8(H8), C4(H4), C12(H12)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.42810(14) 0.70138(8) 0.68426(6) 0.0151(2) Uani 1 1 d . . . . .
H1 H 0.466342 0.740442 0.714476 0.018 Uiso 0.5 1 calc R . . A -1
C6 C 0.500000 0.46723(12) 0.750000 0.0137(3) Uani 1 2 d S T P . .
C14 C 0.15603(17) 0.93602(9) 0.56952(7) 0.0179(3) Uani 1 1 d . . . . .
H14 H 0.054892 0.959442 0.560153 0.021 Uiso 1 1 calc R . . . .
C11 C 0.45194(16) 0.86695(9) 0.59507(7) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.43410(16) 0.60965(9) 0.69165(7) 0.0143(2) Uani 1 1 d . . . . .
C15 C 0.17716(17) 0.84610(9) 0.58438(7) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.35989(17) 0.57092(9) 0.63156(7) 0.0165(3) Uani 1 1 d . . . . .
H3 H 0.347571 0.509417 0.622449 0.020 Uiso 1 1 calc R . . . .
C8 C 0.37030(19) 0.32877(9) 0.75656(7) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.281358 0.297120 0.761470 0.022 Uiso 1 1 calc R . . . .
C10 C 0.32670(16) 0.81217(9) 0.59969(6) 0.0140(2) Uani 1 1 d . . . . .
C5 C 0.35387(16) 0.71984(9) 0.62305(7) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.36715(17) 0.42118(9) 0.75612(7) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.30893(17) 0.63948(9) 0.58881(7) 0.0169(3) Uani 1 1 d . . . . .
H4 H 0.254275 0.634032 0.544895 0.020 Uiso 1 1 calc R . . . .
C12 C 0.42561(18) 0.95620(10) 0.57934(7) 0.0187(3) Uani 1 1 d . . . . .
H12 H 0.509904 0.993234 0.576272 0.022 Uiso 1 1 calc R . . . .
C20 C 0.03893(17) 0.78789(10) 0.58301(8) 0.0204(3) Uani 1 1 d . . . . .
H20A H -0.044110 0.823223 0.594146 0.031 Uiso 1 1 calc GR . . . .
H20B H 0.066216 0.739848 0.614758 0.031 Uiso 1 1 calc GR . . . .
H20C H 0.004931 0.762810 0.539223 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.27869(19) 0.99218(9) 0.56805(7) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.500000 0.28204(13) 0.750000 0.0208(4) Uani 1 2 d S T P . .
C16 C 0.22184(18) 0.46874(10) 0.76154(8) 0.0206(3) Uani 1 1 d . . . . .
H16A H 0.247496 0.521622 0.788745 0.031 Uiso 1 1 calc GR . . . .
H16B H 0.157391 0.429307 0.781467 0.031 Uiso 1 1 calc GR . . . .
H16C H 0.166104 0.486219 0.717946 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.61239(17) 0.83045(11) 0.60508(8) 0.0213(3) Uani 1 1 d . . . . .
H18A H 0.643495 0.807293 0.649587 0.032 Uiso 1 1 calc GR . . . .
H18B H 0.682943 0.877653 0.598440 0.032 Uiso 1 1 calc GR . . . .
H18C H 0.615126 0.782641 0.573732 0.032 Uiso 1 1 calc GR . . . .
C1 C 0.500000 0.56661(12) 0.750000 0.0140(3) Uani 1 2 d S T P . .
C17 C 0.500000 0.18184(14) 0.750000 0.0337(6) Uani 1 2 d S T P . .
H17A H 0.397100 0.160213 0.751345 0.051 Uiso 0.5 1 calc GR . . B -1
H17B H 0.573454 0.160213 0.788361 0.051 Uiso 0.5 1 calc GR . . B -1
H17C H 0.529446 0.160213 0.710293 0.051 Uiso 0.5 1 calc GR . . B -1
C19 C 0.2531(2) 1.09009(10) 0.55632(9) 0.0295(4) Uani 1 1 d . . . . .
H19A H 0.301174 1.108909 0.520600 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.298709 1.122754 0.596068 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.142722 1.102204 0.544653 0.044 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
N1 H1 0.8800 . ?
N1 C2 1.3937(16) . ?
N1 C5 1.3432(18) . ?
C6 C7 1.4027(17) 2_656 ?
C6 C7 1.4027(17) . ?
C6 C1 1.501(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.3971(19) . ?
C14 C13 1.390(2) . ?
C11 C10 1.4096(19) . ?
C11 C12 1.396(2) . ?
C11 C18 1.506(2) . ?
C2 C3 1.4196(19) . ?
C2 C1 1.4002(16) . ?
C15 C10 1.401(2) . ?
C15 C20 1.509(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3821(19) . ?
C8 H8 0.9500 . ?
C8 C7 1.3959(18) . ?
C8 C9 1.3862(19) . ?
C10 C5 1.4809(18) . ?
C5 C4 1.4238(19) . ?
C7 C16 1.507(2) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 C19 1.508(2) . ?
C9 C17 1.513(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C2 N1 H1 125.9 . . ?
C5 N1 H1 125.9 . . ?
C5 N1 C2 108.19(11) . . ?
C7 C6 C7 120.55(17) 2_656 . ?
C7 C6 C1 119.73(8) 2_656 . ?
C7 C6 C1 119.73(8) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.90(14) . . ?
C10 C11 C18 121.25(12) . . ?
C12 C11 C10 119.13(13) . . ?
C12 C11 C18 119.61(13) . . ?
N1 C2 C3 108.13(12) . . ?
N1 C2 C1 123.89(13) . . ?
C1 C2 C3 127.96(13) . . ?
C14 C15 C10 118.93(13) . . ?
C14 C15 C20 119.38(13) . . ?
C10 C15 C20 121.69(12) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 C2 107.14(12) . . ?
C4 C3 H3 126.4 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C7 121.63(14) . . ?
C11 C10 C5 119.91(12) . . ?
C15 C10 C11 119.94(12) . . ?
C15 C10 C5 120.11(12) . . ?
N1 C5 C10 121.65(12) . . ?
N1 C5 C4 109.53(12) . . ?
C4 C5 C10 128.81(12) . . ?
C6 C7 C16 121.79(12) . . ?
C8 C7 C6 118.70(14) . . ?
C8 C7 C16 119.51(13) . . ?
C3 C4 C5 107.01(12) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 H4 126.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.52(14) . . ?
C13 C12 H12 119.2 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C13 C12 118.36(13) . . ?
C14 C13 C19 120.60(15) . . ?
C12 C13 C19 121.02(14) . . ?
C8 C9 C8 118.79(18) . 2_656 ?
C8 C9 C17 120.60(9) . . ?
C8 C9 C17 120.61(9) 2_656 . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C1 C6 117.66(9) . . ?
C2 C1 C6 117.66(9) 2_656 . ?
C2 C1 C2 124.68(17) 2_656 . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N1 C2 C3 C4 -0.47(17) . . . . ?
N1 C2 C1 C6 -179.00(10) . . . . ?
N1 C2 C1 C2 1.00(10) . . . 2_656 ?
N1 C5 C4 C3 -0.44(17) . . . . ?
C14 C15 C10 C11 -4.8(2) . . . . ?
C14 C15 C10 C5 172.89(13) . . . . ?
C11 C10 C5 N1 64.95(19) . . . . ?
C11 C10 C5 C4 -116.00(17) . . . . ?
C11 C12 C13 C14 -3.2(2) . . . . ?
C11 C12 C13 C19 175.15(15) . . . . ?
C2 N1 C5 C10 179.36(13) . . . . ?
C2 N1 C5 C4 0.14(16) . . . . ?
C2 C3 C4 C5 0.55(17) . . . . ?
C15 C14 C13 C12 2.5(2) . . . . ?
C15 C14 C13 C19 -175.85(15) . . . . ?
C15 C10 C5 N1 -112.78(16) . . . . ?
C15 C10 C5 C4 66.3(2) . . . . ?
C3 C2 C1 C6 2.79(17) . . . . ?
C3 C2 C1 C2 -177.21(17) . . . 2_656 ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C5 C4 C3 -179.59(15) . . . . ?
C5 N1 C2 C3 0.20(16) . . . . ?
C5 N1 C2 C1 -178.32(12) . . . . ?
C7 C6 C7 C8 0.54(9) 2_656 . . . ?
C7 C6 C7 C16 -178.87(14) 2_656 . . . ?
C7 C6 C1 C2 -80.47(9) . . . . ?
C7 C6 C1 C2 -80.47(9) 2_656 . . 2_656 ?
C7 C6 C1 C2 99.53(9) . . . 2_656 ?
C7 C6 C1 C2 99.53(9) 2_656 . . . ?
C7 C8 C9 C8 0.57(10) . . . 2_656 ?
C7 C8 C9 C17 -179.43(10) . . . . ?
C12 C11 C10 C15 4.2(2) . . . . ?
C12 C11 C10 C5 -173.57(13) . . . . ?
C20 C15 C10 C11 174.62(13) . . . . ?
C20 C15 C10 C5 -7.6(2) . . . . ?
C13 C14 C15 C10 1.5(2) . . . . ?
C13 C14 C15 C20 -177.99(14) . . . . ?
C9 C8 C7 C6 -1.12(19) . . . . ?
C9 C8 C7 C16 178.31(11) . . . . ?
C18 C11 C10 C15 -174.25(13) . . . . ?
C18 C11 C10 C5 8.0(2) . . . . ?
C18 C11 C12 C13 178.36(14) . . . . ?
C1 C6 C7 C8 -179.46(9) . . . . ?
C1 C6 C7 C16 1.13(14) . . . . ?
C1 C2 C3 C4 177.97(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6759(13)
2 0.3241(13)

####################################################################### 
# 
# 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_rrpx170_0m
_database_code_depnum_ccdc_archive 'CCDC 2261602'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H43 Ga N2'
_chemical_formula_sum            'C38 H43 Ga N2'
_chemical_formula_weight         597.46
_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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0255(3)
_cell_length_b                   14.4109(5)
_cell_length_c                   14.5282(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.255(2)
_cell_angle_gamma                90
_cell_volume                     1635.49(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.531
_cell_measurement_theta_min      2.607
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8870. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.681
_diffrn_reflns_theta_min         2.607
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6422
_reflns_number_total             7725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.048
_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)+(0.0365P)²+0.6662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0883
_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. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H20C(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) H24A(0.5) H24B(0.5) H24C(0.5) H25A(0.5)
 H25B(0.5) H25C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C9(H9), C16(H16), C18(H18)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.24335(2) 0.750000 0.74921(2) 0.01615(4) Uani 1 2 d S T P . .
N1 N 0.27473(11) 0.64996(6) 0.65943(6) 0.01646(14) Uani 1 1 d . . . . .
C1 C 0.27225(13) 0.55759(7) 0.67322(7) 0.01798(17) Uani 1 1 d . . . . .
C2 C 0.31587(15) 0.50963(8) 0.59711(7) 0.02265(19) Uani 1 1 d . . . . .
H2 H 0.324148 0.444293 0.590713 0.027 Uiso 1 1 calc R . . . .
C3 C 0.34402(14) 0.57583(7) 0.53409(7) 0.02020(18) Uani 1 1 d . . . . .
H3 H 0.375023 0.564713 0.475752 0.024 Uiso 1 1 calc R . . . .
C4 C 0.31816(12) 0.66369(7) 0.57241(7) 0.01667(16) Uani 1 1 d . . . . .
C5 C 0.22674(12) 0.51465(7) 0.75659(7) 0.01702(16) Uani 1 1 d . . . . .
C6 C 0.35696(12) 0.48597(7) 0.83299(7) 0.01811(17) Uani 1 1 d . . . . .
C7 C 0.31263(13) 0.44233(7) 0.90954(7) 0.01966(17) Uani 1 1 d . . . . .
H7 H 0.400536 0.424023 0.962056 0.024 Uiso 1 1 calc R . . . .
C8 C 0.14230(13) 0.42486(7) 0.91095(7) 0.01966(18) Uani 1 1 d . . . . .
C9 C 0.01556(13) 0.45190(8) 0.83305(8) 0.02117(18) Uani 1 1 d . . . . .
H9 H -0.100835 0.439424 0.832660 0.025 Uiso 1 1 calc R . . . .
C10 C 0.05467(13) 0.49674(7) 0.75565(7) 0.01984(18) Uani 1 1 d . . . . .
C11 C 0.54233(13) 0.49900(9) 0.83062(8) 0.0241(2) Uani 1 1 d . . . . .
H11A H 0.615069 0.483039 0.892466 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.562004 0.563851 0.815787 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.570416 0.458578 0.782079 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.09595(16) 0.37832(8) 0.99448(9) 0.0277(2) Uani 1 1 d . . . . .
H12A H 0.191949 0.339870 1.027407 0.041 Uiso 1 1 calc GR . . . .
H12B H -0.005217 0.339178 0.972529 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.070961 0.425631 1.037874 0.041 Uiso 1 1 calc GR . . . .
C13 C -0.08622(15) 0.52243(10) 0.67192(9) 0.0299(2) Uani 1 1 d . . . . .
H13A H -0.196883 0.504016 0.683906 0.045 Uiso 1 1 calc GR . . . .
H13B H -0.068360 0.490361 0.615480 0.045 Uiso 1 1 calc GR . . . .
H13C H -0.085177 0.589651 0.661850 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.36786(17) 0.750000 0.43442(9) 0.0159(2) Uani 1 2 d S T P . .
C15 C 0.53617(18) 0.750000 0.42207(10) 0.0182(2) Uani 1 2 d S T P . .
C16 C 0.56166(19) 0.750000 0.33003(11) 0.0210(3) Uani 1 2 d S T P . .
H16 H 0.675320 0.750000 0.321162 0.025 Uiso 1 2 calc RS T P . .
C17 C 0.4256(2) 0.750000 0.25111(10) 0.0192(2) Uani 1 2 d S T P . .
C18 C 0.26001(18) 0.750000 0.26538(10) 0.0194(3) Uani 1 2 d S T P . .
H18 H 0.165804 0.750000 0.212095 0.023 Uiso 1 2 calc RS T P . .
C19 C 0.22884(17) 0.750000 0.35594(10) 0.0174(2) Uani 1 2 d S T P . .
C20 C 0.6864(2) 0.750000 0.50653(12) 0.0275(3) Uani 1 2 d S T P . .
H20A H 0.664319 0.793557 0.554150 0.041 Uiso 0.5 1 calc GR . . A -1
H20B H 0.790038 0.768966 0.486591 0.041 Uiso 0.5 1 calc GR . . A -1
H20C H 0.702455 0.687477 0.533656 0.041 Uiso 0.5 1 calc GR . . A -1
C21 C 0.4537(2) 0.750000 0.15192(12) 0.0275(3) Uani 1 2 d S T P . .
H21A H 0.373507 0.793318 0.112697 0.041 Uiso 0.5 1 calc GR . . B -1
H21B H 0.434443 0.687406 0.125236 0.041 Uiso 0.5 1 calc GR . . B -1
H21C H 0.571382 0.769276 0.153414 0.041 Uiso 0.5 1 calc GR . . B -1
C22 C 0.04685(19) 0.750000 0.36704(11) 0.0263(3) Uani 1 2 d S T P . .
H22A H 0.014152 0.813136 0.380759 0.039 Uiso 0.5 1 calc GR . . C -1
H22B H 0.037208 0.708764 0.419204 0.039 Uiso 0.5 1 calc GR . . C -1
H22C H -0.029261 0.728100 0.308371 0.039 Uiso 0.5 1 calc GR . . C -1
C23 C 0.33428(17) 0.750000 0.53199(9) 0.0159(2) Uani 1 2 d S T P . .
C24 C 0.4415(3) 0.750000 0.85804(12) 0.0310(4) Uani 1 2 d S T P . .
H24A H 0.446183 0.690870 0.891851 0.047 Uiso 0.5 1 calc GR . . D -1
H24B H 0.430197 0.801031 0.900767 0.047 Uiso 0.5 1 calc GR . . D -1
H24C H 0.546916 0.758099 0.835666 0.047 Uiso 0.5 1 calc GR . . D -1
C25 C 0.0112(2) 0.750000 0.77227(13) 0.0291(3) Uani 1 2 d S T P . .
H25A H -0.010546 0.809675 0.799662 0.044 Uiso 0.5 1 calc GR . . E -1
H25B H 0.001259 0.699860 0.816258 0.044 Uiso 0.5 1 calc GR . . E -1
H25C H -0.072627 0.740465 0.712384 0.044 Uiso 0.5 1 calc GR . . E -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 1.9984(8) . ?
Ga1 N1 1.9983(8) 4_575 ?
Ga1 C24 1.9689(17) . ?
Ga1 C25 1.9668(17) . ?
N1 C1 1.3470(13) . ?
N1 C4 1.4005(12) . ?
C1 C2 1.4143(14) . ?
C1 C5 1.4787(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3764(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.4173(14) . ?
C4 C23 1.3941(11) . ?
C5 C6 1.4010(14) . ?
C5 C10 1.4018(14) . ?
C6 C7 1.3931(14) . ?
C6 C11 1.5077(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.3948(14) . ?
C8 C9 1.3926(15) . ?
C8 C12 1.5059(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3938(15) . ?
C10 C13 1.5049(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.4028(19) . ?
C14 C19 1.4005(19) . ?
C14 C23 1.5024(18) . ?
C15 C16 1.398(2) . ?
C15 C20 1.510(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 C18 1.391(2) . ?
C17 C21 1.509(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3944(19) . ?
C19 C22 1.506(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 N1 92.34(5) 4_575 . ?
C24 Ga1 N1 108.94(5) . . ?
C24 Ga1 N1 108.94(5) . 4_575 ?
C25 Ga1 N1 112.16(4) . 4_575 ?
C25 Ga1 N1 112.16(4) . . ?
C25 Ga1 C24 119.05(9) . . ?
C1 N1 Ga1 127.41(7) . . ?
C1 N1 C4 106.80(8) . . ?
C4 N1 Ga1 125.59(7) . . ?
N1 C1 C2 110.60(9) . . ?
N1 C1 C5 123.38(9) . . ?
C2 C1 C5 126.01(9) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.81(9) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.26(9) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 108.52(9) . . ?
C23 C4 N1 124.93(9) . . ?
C23 C4 C3 126.54(9) . . ?
C6 C5 C1 119.53(9) . . ?
C6 C5 C10 120.51(9) . . ?
C10 C5 C1 119.79(9) . . ?
C5 C6 C11 120.39(9) . . ?
C7 C6 C5 119.01(9) . . ?
C7 C6 C11 120.56(9) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.59(9) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C12 121.08(10) . . ?
C9 C8 C7 118.24(9) . . ?
C9 C8 C12 120.68(10) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.86(9) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C13 121.24(10) . . ?
C9 C10 C5 118.75(9) . . ?
C9 C10 C13 119.99(10) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C23 120.46(12) . . ?
C19 C14 C15 120.43(12) . . ?
C19 C14 C23 119.10(12) . . ?
C14 C15 C20 120.59(13) . . ?
C16 C15 C14 118.60(13) . . ?
C16 C15 C20 120.81(13) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.94(13) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 118.28(13) . . ?
C16 C17 C21 121.76(14) . . ?
C18 C17 C21 119.97(14) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.65(13) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C22 121.60(12) . . ?
C18 C19 C14 119.11(12) . . ?
C18 C19 C22 119.29(13) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 C4 126.31(12) . 4_575 ?
C4 C23 C14 116.84(6) 4_575 . ?
C4 C23 C14 116.84(6) . . ?
Ga1 C24 H24A 109.5 . . ?
Ga1 C24 H24B 109.5 . . ?
Ga1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Ga1 C25 H25A 109.5 . . ?
Ga1 C25 H25B 109.5 . . ?
Ga1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C1 C2 -174.28(7) . . . . ?
Ga1 N1 C1 C5 6.65(14) . . . . ?
Ga1 N1 C4 C3 174.58(7) . . . . ?
Ga1 N1 C4 C23 -4.83(15) . . . . ?
N1 C1 C2 C3 -0.70(13) . . . . ?
N1 C1 C5 C6 -98.26(12) . . . . ?
N1 C1 C5 C10 86.46(13) . . . . ?
N1 C4 C23 C4 3.2(2) . . . 4_575 ?
N1 C4 C23 C14 -175.16(10) . . . . ?
C1 N1 C4 C3 -0.65(11) . . . . ?
C1 N1 C4 C23 179.94(11) . . . . ?
C1 C2 C3 C4 0.27(12) . . . . ?
C1 C5 C6 C7 -177.52(9) . . . . ?
C1 C5 C6 C11 0.22(15) . . . . ?
C1 C5 C10 C9 176.74(9) . . . . ?
C1 C5 C10 C13 -1.44(16) . . . . ?
C2 C1 C5 C6 82.82(14) . . . . ?
C2 C1 C5 C10 -92.46(13) . . . . ?
C2 C3 C4 N1 0.23(12) . . . . ?
C2 C3 C4 C23 179.62(11) . . . . ?
C3 C4 C23 C4 -176.12(9) . . . 4_575 ?
C3 C4 C23 C14 5.54(18) . . . . ?
C4 N1 C1 C2 0.83(12) . . . . ?
C4 N1 C1 C5 -178.24(9) . . . . ?
C5 C1 C2 C3 178.34(10) . . . . ?
C5 C6 C7 C8 1.37(16) . . . . ?
C6 C5 C10 C9 1.50(15) . . . . ?
C6 C5 C10 C13 -176.67(10) . . . . ?
C6 C7 C8 C9 0.29(16) . . . . ?
C6 C7 C8 C12 -179.50(10) . . . . ?
C7 C8 C9 C10 -1.08(16) . . . . ?
C8 C9 C10 C5 0.20(16) . . . . ?
C8 C9 C10 C13 178.40(11) . . . . ?
C10 C5 C6 C7 -2.27(15) . . . . ?
C10 C5 C6 C11 175.47(10) . . . . ?
C11 C6 C7 C8 -176.37(10) . . . . ?
C12 C8 C9 C10 178.70(10) . . . . ?
C14 C15 C16 C17 0.000(0) . . . . ?
C15 C14 C19 C18 0.000(0) . . . . ?
C15 C14 C19 C22 180.000(0) . . . . ?
C15 C14 C23 C4 -90.75(10) . . . . ?
C15 C14 C23 C4 90.75(10) . . . 4_575 ?
C15 C16 C17 C18 0.000(0) . . . . ?
C15 C16 C17 C21 180.000(0) . . . . ?
C16 C17 C18 C19 0.000(0) . . . . ?
C17 C18 C19 C14 0.000(0) . . . . ?
C17 C18 C19 C22 180.000(0) . . . . ?
C19 C14 C15 C16 0.000(1) . . . . ?
C19 C14 C15 C20 180.000(0) . . . . ?
C19 C14 C23 C4 -89.25(10) . . . 4_575 ?
C19 C14 C23 C4 89.25(10) . . . . ?
C20 C15 C16 C17 180.000(0) . . . . ?
C21 C17 C18 C19 180.000(0) . . . . ?
C23 C14 C15 C16 180.000(0) . . . . ?
C23 C14 C15 C20 0.000(1) . . . . ?
C23 C14 C19 C18 180.000(0) . . . . ?
C23 C14 C19 C22 0.000(0) . . . . ?

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

data_rrpx166_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2261603'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 Ga N2'
_chemical_formula_sum            'C40 H47 Ga N2'
_chemical_formula_weight         625.51
_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                   8.254(4)
_cell_length_b                   14.620(6)
_cell_length_c                   14.709(7)
_cell_angle_alpha                89.79(2)
_cell_angle_beta                 74.07(2)
_cell_angle_gamma                87.68(2)
_cell_volume                     1705.5(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4784
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.274
_cell_measurement_theta_min      2.789
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.745687
_exptl_absorpt_correction_T_min  0.659407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 126332 reflections, Rint = 0.0515
 (91910 with I > 3sig(I), Rint = 0.0465)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8457
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         2.789
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7856
_reflns_number_total             8457
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 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    ?
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.054
_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)+(0.0374P)²+0.9406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5051(11)
 0.4949(11)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23),
 C30(H30), C32(H32)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.44676(2) 0.74606(2) 0.25069(2) 0.01090(6) Uani 1 1 d . . . . .
N1 N 0.3604(2) 0.64797(10) 0.34379(11) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.3517(2) 0.84434(10) 0.34619(11) 0.0129(3) Uani 1 1 d . . . . .
C1 C 0.3827(3) 0.55702(12) 0.32935(14) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.2723(3) 0.50957(12) 0.40353(15) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.263308 0.445095 0.409146 0.024 Uiso 1 1 calc R . . . .
C3 C 0.1804(3) 0.57477(12) 0.46594(15) 0.0176(4) Uani 1 1 d . . . . .
H3 H 0.096204 0.563694 0.523065 0.021 Uiso 1 1 calc R . . . .
C4 C 0.2344(2) 0.66140(12) 0.42927(14) 0.0136(4) Uani 1 1 d . . . . .
C5 C 0.17767(19) 0.74677(12) 0.47023(10) 0.0128(3) Uani 1 1 d . . . . .
C6 C 0.2291(3) 0.83180(12) 0.43189(14) 0.0142(4) Uani 1 1 d . . . . .
C7 C 0.1718(3) 0.91891(12) 0.47279(15) 0.0178(4) Uani 1 1 d . . . . .
H7 H 0.089281 0.930467 0.531277 0.021 Uiso 1 1 calc R . . . .
C8 C 0.2575(3) 0.98362(12) 0.41226(15) 0.0198(4) Uani 1 1 d . . . . .
H8 H 0.244488 1.048187 0.420398 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3690(3) 0.93519(12) 0.33532(14) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.5133(2) 0.51540(11) 0.24859(13) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.4681(3) 0.48186(11) 0.16977(14) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.5919(3) 0.44033(12) 0.09598(15) 0.0178(4) Uani 1 1 d . . . . .
H12 H 0.561593 0.418276 0.042457 0.021 Uiso 1 1 calc R . . . .
C13 C 0.7591(3) 0.43029(12) 0.09868(14) 0.0170(4) Uani 1 1 d . . . . .
C14 C 0.8006(3) 0.46324(12) 0.17780(15) 0.0179(4) Uani 1 1 d . . . . .
H14 H 0.913958 0.456460 0.180767 0.021 Uiso 1 1 calc R . . . .
C15 C 0.6808(3) 0.50573(12) 0.25249(14) 0.0168(4) Uani 1 1 d . . . . .
C16 C 0.2865(3) 0.48908(13) 0.16677(16) 0.0205(4) Uani 1 1 d . . . . .
H16A H 0.219706 0.447196 0.213030 0.031 Uiso 1 1 calc GR . . . .
H16B H 0.280104 0.472746 0.103325 0.031 Uiso 1 1 calc GR . . . .
H16C H 0.241915 0.551994 0.182002 0.031 Uiso 1 1 calc GR . . . .
C17 C 0.8926(3) 0.38428(14) 0.01898(16) 0.0242(4) Uani 1 1 d . . . . .
H17A H 0.953608 0.430908 -0.023478 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.839115 0.343980 -0.016298 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.971734 0.348085 0.044961 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.7308(3) 0.53998(15) 0.33702(17) 0.0255(4) Uani 1 1 d . . . . .
H18A H 0.663845 0.510562 0.394266 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.710140 0.606464 0.342838 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.850770 0.525183 0.328933 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.4954(2) 0.97598(11) 0.25535(14) 0.0147(4) Uani 1 1 d . . . . .
C20 C 0.4502(2) 1.01003(11) 0.17639(14) 0.0150(4) Uani 1 1 d . . . . .
C21 C 0.5709(3) 1.05154(12) 0.10464(15) 0.0170(4) Uani 1 1 d . . . . .
H21 H 0.541015 1.073442 0.050291 0.020 Uiso 1 1 calc R . . . .
C22 C 0.7348(3) 1.06157(12) 0.11107(15) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.7758(3) 1.02784(13) 0.19067(15) 0.0188(4) Uani 1 1 d . . . . .
H23 H 0.887036 1.034410 0.195777 0.023 Uiso 1 1 calc R . . . .
C24 C 0.6603(3) 0.98496(12) 0.26280(15) 0.0176(4) Uani 1 1 d . . . . .
C25 C 0.2702(3) 1.00629(13) 0.17061(16) 0.0201(4) Uani 1 1 d . . . . .
H25A H 0.228827 0.944934 0.187739 0.030 Uiso 1 1 calc GR . . . .
H25B H 0.266217 1.020030 0.105977 0.030 Uiso 1 1 calc GR . . . .
H25C H 0.198953 1.051477 0.214385 0.030 Uiso 1 1 calc GR . . . .
C26 C 0.8622(3) 1.10988(15) 0.03482(16) 0.0260(4) Uani 1 1 d . . . . .
H26A H 0.964052 1.118351 0.055264 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.814388 1.169727 0.022938 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.890962 1.072999 -0.023330 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.7079(3) 0.95202(15) 0.34968(16) 0.0252(4) Uani 1 1 d . . . . .
H27A H 0.649242 0.990724 0.403923 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.829995 0.955407 0.339158 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.675397 0.888510 0.362397 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.05353(19) 0.74720(11) 0.56648(11) 0.0136(3) Uani 1 1 d . . . . .
C29 C -0.1200(2) 0.74812(12) 0.57572(11) 0.0151(3) Uani 1 1 d . . . . .
C30 C -0.2317(2) 0.74897(12) 0.66643(12) 0.0187(3) Uani 1 1 d . . . . .
H30 H -0.349506 0.749782 0.673042 0.022 Uiso 1 1 calc R . . . .
C31 C -0.1754(2) 0.74867(12) 0.74719(12) 0.0195(3) Uani 1 1 d . . . . .
C32 C -0.0027(2) 0.74772(13) 0.73593(11) 0.0204(3) Uani 1 1 d . . . . .
H32 H 0.037463 0.747604 0.790572 0.024 Uiso 1 1 calc R . . . .
C33 C 0.1135(2) 0.74692(13) 0.64699(11) 0.0176(3) Uani 1 1 d . . . . .
C34 C -0.1855(2) 0.74738(15) 0.48991(12) 0.0235(4) Uani 1 1 d . . . . .
H34A H -0.158319 0.687639 0.458204 0.035 Uiso 1 1 calc GR . . . .
H34B H -0.132849 0.795393 0.446369 0.035 Uiso 1 1 calc GR . . . .
H34C H -0.308085 0.758631 0.509223 0.035 Uiso 1 1 calc GR . . . .
C35 C -0.2969(3) 0.75004(15) 0.84499(13) 0.0286(4) Uani 1 1 d . . . . .
H35A H -0.302302 0.811165 0.873053 0.043 Uiso 1 1 calc GR . . . .
H35B H -0.258071 0.704924 0.884626 0.043 Uiso 1 1 calc GR . . . .
H35C H -0.409195 0.734921 0.840729 0.043 Uiso 1 1 calc GR . . . .
C36 C 0.2996(2) 0.74573(17) 0.63910(13) 0.0272(4) Uani 1 1 d . . . . .
H36A H 0.357596 0.696737 0.595526 0.041 Uiso 1 1 calc GR . . . .
H36B H 0.317201 0.734935 0.701549 0.041 Uiso 1 1 calc GR . . . .
H36C H 0.344845 0.804752 0.615098 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.69235(19) 0.74554(13) 0.19749(11) 0.0173(3) Uani 1 1 d . . . . .
H37A H 0.742428 0.781975 0.238710 0.021 Uiso 1 1 calc R . . . .
H37B H 0.739700 0.681997 0.194930 0.021 Uiso 1 1 calc R . . . .
C38 C 0.7377(2) 0.78592(15) 0.09777(14) 0.0254(4) Uani 1 1 d . . . . .
H38A H 0.683565 0.751618 0.057843 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.860298 0.781686 0.070693 0.038 Uiso 1 1 calc GR . . . .
H38C H 0.698217 0.850265 0.101019 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.3063(2) 0.74816(13) 0.16156(11) 0.0166(3) Uani 1 1 d . . . . .
H39A H 0.333085 0.802480 0.120604 0.020 Uiso 1 1 calc R . . . .
H39B H 0.336095 0.693101 0.120443 0.020 Uiso 1 1 calc R . . . .
C40 C 0.1162(2) 0.75084(15) 0.20963(13) 0.0244(4) Uani 1 1 d . . . . .
H40A H 0.054672 0.751764 0.161336 0.037 Uiso 1 1 calc GR . . . .
H40B H 0.084713 0.805999 0.249227 0.037 Uiso 1 1 calc GR . . . .
H40C H 0.087730 0.696482 0.249074 0.037 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
Ga1 N1 1.9932(17) . ?
Ga1 N2 1.9930(17) . ?
Ga1 C37 1.9621(19) . ?
Ga1 C39 1.9739(17) . ?
N1 C1 1.344(2) . ?
N1 C4 1.403(3) . ?
N2 C6 1.400(3) . ?
N2 C9 1.346(2) . ?
C1 C2 1.415(3) . ?
C1 C10 1.481(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.396(2) . ?
C5 C28 1.502(2) . ?
C6 C7 1.417(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(3) . ?
C9 C19 1.483(3) . ?
C10 C11 1.407(3) . ?
C10 C15 1.401(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.511(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 C14 1.393(3) . ?
C13 C17 1.509(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 C18 1.506(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.398(3) . ?
C19 C24 1.407(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.515(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 C23 1.389(3) . ?
C22 C26 1.507(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 C27 1.508(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(2) . ?
C28 C33 1.403(2) . ?
C29 C30 1.398(2) . ?
C29 C34 1.504(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 C32 1.388(3) . ?
C31 C35 1.511(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(2) . ?
C33 C36 1.508(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.533(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.533(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N2 Ga1 N1 92.07(7) . . ?
C37 Ga1 N1 115.82(7) . . ?
C37 Ga1 N2 114.74(7) . . ?
C37 Ga1 C39 117.74(7) . . ?
C39 Ga1 N1 106.53(8) . . ?
C39 Ga1 N2 106.66(8) . . ?
C1 N1 Ga1 127.13(14) . . ?
C1 N1 C4 106.77(15) . . ?
C4 N1 Ga1 124.74(12) . . ?
C6 N2 Ga1 124.81(12) . . ?
C9 N2 Ga1 127.51(14) . . ?
C9 N2 C6 106.82(15) . . ?
N1 C1 C2 110.63(17) . . ?
N1 C1 C10 122.87(17) . . ?
C2 C1 C10 126.42(16) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.80(17) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.31(18) . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C3 108.49(15) . . ?
C5 C4 N1 124.43(16) . . ?
C5 C4 C3 127.06(17) . . ?
C4 C5 C6 126.35(14) . . ?
C4 C5 C28 116.78(15) . . ?
C6 C5 C28 116.84(15) . . ?
N2 C6 C7 108.50(16) . . ?
C5 C6 N2 124.70(16) . . ?
C5 C6 C7 126.77(18) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 C6 107.42(18) . . ?
C8 C7 H7 126.3 . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.62(16) . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 110.62(17) . . ?
N2 C9 C19 123.14(17) . . ?
C8 C9 C19 126.16(16) . . ?
C11 C10 C1 120.07(18) . . ?
C15 C10 C1 119.93(18) . . ?
C15 C10 C11 119.94(18) . . ?
C10 C11 C16 120.15(18) . . ?
C12 C11 C10 119.18(19) . . ?
C12 C11 C16 120.65(19) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.60(19) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C17 121.45(19) . . ?
C14 C13 C12 118.19(19) . . ?
C14 C13 C17 120.36(19) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C18 120.59(18) . . ?
C14 C15 C10 119.22(19) . . ?
C14 C15 C18 120.2(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C9 121.07(18) . . ?
C20 C19 C24 120.21(18) . . ?
C24 C19 C9 118.61(18) . . ?
C19 C20 C25 120.62(17) . . ?
C21 C20 C19 119.31(18) . . ?
C21 C20 C25 120.00(18) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.28(19) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C26 120.8(2) . . ?
C23 C22 C21 118.21(18) . . ?
C23 C22 C26 121.00(19) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.26(19) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C27 120.50(18) . . ?
C23 C24 C19 118.72(19) . . ?
C23 C24 C27 120.73(19) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C5 120.39(14) . . ?
C29 C28 C33 120.38(14) . . ?
C33 C28 C5 119.22(14) . . ?
C28 C29 C34 120.82(14) . . ?
C30 C29 C28 118.76(15) . . ?
C30 C29 C34 120.41(15) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.90(16) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C35 121.59(17) . . ?
C32 C31 C30 118.10(15) . . ?
C32 C31 C35 120.30(17) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.07(16) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C36 121.50(15) . . ?
C32 C33 C28 118.78(16) . . ?
C32 C33 C36 119.73(15) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Ga1 C37 H37A 109.6 . . ?
Ga1 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 Ga1 110.48(12) . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Ga1 C39 H39A 108.8 . . ?
Ga1 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 Ga1 113.97(12) . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C1 C2 -166.52(15) . . . . ?
Ga1 N1 C1 C10 16.7(3) . . . . ?
Ga1 N1 C4 C3 167.15(14) . . . . ?
Ga1 N1 C4 C5 -14.2(3) . . . . ?
Ga1 N2 C6 C5 11.8(3) . . . . ?
Ga1 N2 C6 C7 -169.79(14) . . . . ?
Ga1 N2 C9 C8 168.81(15) . . . . ?
Ga1 N2 C9 C19 -14.2(3) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 C10 C11 -102.7(2) . . . . ?
N1 C1 C10 C15 80.2(2) . . . . ?
N1 C4 C5 C6 3.4(3) . . . . ?
N1 C4 C5 C28 -174.37(16) . . . . ?
N2 C6 C7 C8 0.5(2) . . . . ?
N2 C9 C19 C20 99.0(2) . . . . ?
N2 C9 C19 C24 -84.8(2) . . . . ?
C1 N1 C4 C3 -0.3(2) . . . . ?
C1 N1 C4 C5 178.39(18) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C10 C11 C12 -177.93(16) . . . . ?
C1 C10 C11 C16 0.7(3) . . . . ?
C1 C10 C15 C14 177.44(16) . . . . ?
C1 C10 C15 C18 -1.9(3) . . . . ?
C2 C1 C10 C11 81.0(3) . . . . ?
C2 C1 C10 C15 -96.1(3) . . . . ?
C2 C3 C4 N1 0.0(2) . . . . ?
C2 C3 C4 C5 -178.7(2) . . . . ?
C3 C4 C5 C6 -178.2(2) . . . . ?
C3 C4 C5 C28 4.1(3) . . . . ?
C4 N1 C1 C2 0.5(2) . . . . ?
C4 N1 C1 C10 -176.29(18) . . . . ?
C4 C5 C6 N2 -2.1(3) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C4 C5 C28 C29 -89.9(2) . . . . ?
C4 C5 C28 C33 90.3(2) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C5 C28 C29 C30 -179.67(16) . . . . ?
C5 C28 C29 C34 0.9(3) . . . . ?
C5 C28 C33 C32 179.73(16) . . . . ?
C5 C28 C33 C36 -0.3(3) . . . . ?
C6 N2 C9 C8 -0.8(2) . . . . ?
C6 N2 C9 C19 176.19(19) . . . . ?
C6 C5 C28 C29 92.1(2) . . . . ?
C6 C5 C28 C33 -87.7(2) . . . . ?
C6 C7 C8 C9 -1.0(2) . . . . ?
C7 C8 C9 N2 1.2(3) . . . . ?
C7 C8 C9 C19 -175.8(2) . . . . ?
C8 C9 C19 C20 -84.5(3) . . . . ?
C8 C9 C19 C24 91.7(3) . . . . ?
C9 N2 C6 C5 -178.20(18) . . . . ?
C9 N2 C6 C7 0.2(2) . . . . ?
C9 C19 C20 C21 177.14(16) . . . . ?
C9 C19 C20 C25 0.1(3) . . . . ?
C9 C19 C24 C23 -176.30(17) . . . . ?
C9 C19 C24 C27 1.2(3) . . . . ?
C10 C1 C2 C3 176.1(2) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C11 C10 C15 C18 -179.06(17) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C17 179.33(17) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C13 C14 C15 C18 179.68(18) . . . . ?
C15 C10 C11 C12 -0.8(3) . . . . ?
C15 C10 C11 C16 177.81(16) . . . . ?
C16 C11 C12 C13 -177.90(17) . . . . ?
C17 C13 C14 C15 -179.85(18) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C19 C24 C27 177.38(18) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C20 C21 C22 C26 -177.57(18) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C27 -177.94(19) . . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
C24 C19 C20 C25 -175.98(17) . . . . ?
C25 C20 C21 C22 175.58(18) . . . . ?
C26 C22 C23 C24 178.55(19) . . . . ?
C28 C5 C6 N2 175.63(17) . . . . ?
C28 C5 C6 C7 -2.5(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C28 C33 C32 -0.1(3) . . . . ?
C29 C28 C33 C36 179.87(18) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C29 C30 C31 C35 179.71(17) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 C28 0.1(3) . . . . ?
C31 C32 C33 C36 -179.89(18) . . . . ?
C33 C28 C29 C30 0.1(3) . . . . ?
C33 C28 C29 C34 -179.32(17) . . . . ?
C34 C29 C30 C31 179.29(17) . . . . ?
C35 C31 C32 C33 -179.66(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5051(11)
2 0.4949(11)

####################################################################### 
# 
# 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_rrpx168_0m
_database_code_depnum_ccdc_archive 'CCDC 2261604'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H43 Al N2'
_chemical_formula_sum            'C38 H43 Al N2'
_chemical_formula_weight         554.72
_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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0256(3)
_cell_length_b                   14.3869(7)
_cell_length_c                   14.5506(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.338(2)
_cell_angle_gamma                90
_cell_volume                     1634.74(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.541
_cell_measurement_theta_min      2.608
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1385 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.9352. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.580
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4479
_reflns_number_total             5610
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.037
_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)+(0.0573P)²+0.5635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1221
_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. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) H24A(0.5) H24B(0.5) H24C(0.5) H25A(0.5)
 H25B(0.5) H25C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C10(H10), C17(H17), C19(H19)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.75468(6) 0.250000 0.25510(3) 0.01650(11) Uani 1 2 d S T P . .
N1 N 0.72539(11) 0.34882(6) 0.34071(6) 0.01617(17) Uani 1 1 d . . . . .
C1 C 0.72805(13) 0.44158(7) 0.32669(7) 0.01753(19) Uani 1 1 d . . . . .
C2 C 0.68501(15) 0.49027(8) 0.40229(8) 0.0220(2) Uani 1 1 d . . . . .
H2 H 0.677032 0.555781 0.408211 0.026 Uiso 1 1 calc R . . . .
C3 C 0.65690(14) 0.42455(7) 0.46565(7) 0.0197(2) Uani 1 1 d . . . . .
H3 H 0.626424 0.436195 0.523921 0.024 Uiso 1 1 calc R . . . .
C4 C 0.68183(13) 0.33628(7) 0.42789(7) 0.01662(19) Uani 1 1 d . . . . .
C5 C 0.66567(18) 0.250000 0.46877(10) 0.0157(3) Uani 1 2 d S T P . .
C6 C 0.63202(18) 0.250000 0.56610(10) 0.0159(3) Uani 1 2 d S T P . .
C7 C 0.46395(19) 0.250000 0.57855(10) 0.0181(3) Uani 1 2 d S T P . .
C8 C 0.4385(2) 0.250000 0.67034(11) 0.0208(3) Uani 1 2 d S T P . .
H8 H 0.324754 0.250000 0.679047 0.025 Uiso 1 2 calc RS T P . .
C9 C 0.5742(2) 0.250000 0.74923(10) 0.0189(3) Uani 1 2 d S T P . .
C10 C 0.7400(2) 0.250000 0.73499(10) 0.0187(3) Uani 1 2 d S T P . .
H10 H 0.834287 0.250000 0.788259 0.022 Uiso 1 2 calc RS T P . .
C11 C 0.77127(19) 0.250000 0.64470(10) 0.0176(3) Uani 1 2 d S T P . .
C12 C 0.3135(2) 0.250000 0.49438(12) 0.0266(3) Uani 1 2 d S T P . .
H12A H 0.297372 0.187371 0.467296 0.040 Uiso 0.5 1 calc GR . . A -1
H12B H 0.335412 0.293625 0.446790 0.040 Uiso 0.5 1 calc GR . . A -1
H12C H 0.210051 0.269004 0.514369 0.040 Uiso 0.5 1 calc GR . . A -1
C13 C 0.5463(2) 0.250000 0.84823(11) 0.0259(3) Uani 1 2 d S T P . .
H13A H 0.565016 0.312768 0.874770 0.039 Uiso 0.5 1 calc GR . . B -1
H13B H 0.626956 0.206849 0.887509 0.039 Uiso 0.5 1 calc GR . . B -1
H13C H 0.428768 0.230383 0.846747 0.039 Uiso 0.5 1 calc GR . . B -1
C14 C 0.9536(2) 0.250000 0.63370(12) 0.0258(3) Uani 1 2 d S T P . .
H14A H 1.029932 0.271370 0.692525 0.039 Uiso 0.5 1 calc GR . . C -1
H14B H 0.963461 0.291763 0.582002 0.039 Uiso 0.5 1 calc GR . . C -1
H14C H 0.985961 0.186867 0.619413 0.039 Uiso 0.5 1 calc GR . . C -1
C15 C 0.77347(13) 0.48467(7) 0.24315(7) 0.01685(19) Uani 1 1 d . . . . .
C16 C 0.64272(13) 0.51328(7) 0.16683(7) 0.01782(19) Uani 1 1 d . . . . .
C17 C 0.68693(14) 0.55729(7) 0.09048(7) 0.0192(2) Uani 1 1 d . . . . .
H17 H 0.598845 0.575664 0.038067 0.023 Uiso 1 1 calc R . . . .
C18 C 0.85706(14) 0.57503(7) 0.08905(8) 0.0196(2) Uani 1 1 d . . . . .
C19 C 0.98372(14) 0.54794(8) 0.16663(8) 0.0207(2) Uani 1 1 d . . . . .
H19 H 1.100066 0.560508 0.166964 0.025 Uiso 1 1 calc R . . . .
C20 C 0.94532(14) 0.50290(7) 0.24394(7) 0.0194(2) Uani 1 1 d . . . . .
C21 C 0.45735(14) 0.50014(8) 0.16914(8) 0.0230(2) Uani 1 1 d . . . . .
H21A H 0.437366 0.434939 0.182882 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.384390 0.517124 0.107694 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.429806 0.539815 0.218349 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.90341(17) 0.62174(8) 0.00553(9) 0.0268(2) Uani 1 1 d . . . . .
H22A H 0.926383 0.574363 -0.038343 0.040 Uiso 1 1 calc GR . . . .
H22B H 1.005811 0.660087 0.027398 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.808132 0.661120 -0.026738 0.040 Uiso 1 1 calc GR . . . .
C23 C 1.08624(15) 0.47717(10) 0.32776(8) 0.0288(3) Uani 1 1 d . . . . .
H23A H 1.067328 0.508561 0.384252 0.043 Uiso 1 1 calc GR . . . .
H23B H 1.196820 0.496462 0.316328 0.043 Uiso 1 1 calc GR . . . .
H23C H 1.086291 0.409727 0.337236 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.5633(3) 0.250000 0.14326(12) 0.0301(4) Uani 1 2 d S T P . .
H24A H 0.455240 0.242747 0.162977 0.045 Uiso 0.5 1 calc GR . . D -1
H24B H 0.577099 0.198365 0.101713 0.045 Uiso 0.5 1 calc GR . . D -1
H24C H 0.562090 0.308888 0.109258 0.045 Uiso 0.5 1 calc GR . . D -1
C25 C 0.9831(2) 0.250000 0.22758(13) 0.0288(4) Uani 1 2 d S T P . .
H25A H 1.000364 0.308374 0.196338 0.043 Uiso 0.5 1 calc GR . . E -1
H25B H 0.992342 0.197625 0.185990 0.043 Uiso 0.5 1 calc GR . . E -1
H25C H 1.070406 0.244002 0.286689 0.043 Uiso 0.5 1 calc GR . . E -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 N1 1.9399(9) . ?
Al1 N1 1.9400(9) 4_565 ?
Al1 C24 1.9631(18) . ?
Al1 C25 1.9643(18) . ?
N1 C1 1.3510(13) . ?
N1 C4 1.4030(12) . ?
C1 C2 1.4124(14) . ?
C1 C15 1.4830(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3751(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.4160(14) . ?
C4 C5 1.3954(12) . ?
C5 C6 1.5016(19) . ?
C6 C7 1.402(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.508(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 C10 1.393(2) . ?
C9 C13 1.508(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(2) . ?
C11 C14 1.509(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4021(14) . ?
C15 C20 1.4014(14) . ?
C16 C17 1.3938(14) . ?
C16 C21 1.5078(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3939(15) . ?
C18 C19 1.3893(15) . ?
C18 C22 1.5085(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3929(15) . ?
C20 C23 1.5057(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 Al1 N1 94.25(5) . 4_565 ?
N1 Al1 C24 110.17(5) 4_565 . ?
N1 Al1 C24 110.17(5) . . ?
N1 Al1 C25 112.82(5) 4_565 . ?
N1 Al1 C25 112.82(5) . . ?
C24 Al1 C25 114.80(9) . . ?
C1 N1 Al1 128.21(7) . . ?
C1 N1 C4 106.22(8) . . ?
C4 N1 Al1 125.36(7) . . ?
N1 C1 C2 110.92(9) . . ?
N1 C1 C15 123.51(9) . . ?
C2 C1 C15 125.56(10) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.77(10) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.26(9) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 108.82(9) . . ?
C5 C4 N1 124.53(10) . . ?
C5 C4 C3 126.65(9) . . ?
C4 C5 C4 125.64(13) . 4_565 ?
C4 C5 C6 117.17(6) . . ?
C4 C5 C6 117.17(6) 4_565 . ?
C7 C6 C5 120.64(13) . . ?
C7 C6 C11 120.27(13) . . ?
C11 C6 C5 119.09(12) . . ?
C6 C7 C12 120.59(13) . . ?
C8 C7 C6 118.75(14) . . ?
C8 C7 C12 120.66(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.04(14) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.11(13) . . ?
C8 C9 C13 121.91(14) . . ?
C10 C9 C13 119.97(14) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.75(14) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C14 121.56(13) . . ?
C10 C11 C6 119.09(13) . . ?
C10 C11 C14 119.35(13) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C1 119.43(9) . . ?
C20 C15 C1 119.94(9) . . ?
C20 C15 C16 120.46(9) . . ?
C15 C16 C21 120.50(9) . . ?
C17 C16 C15 118.88(9) . . ?
C17 C16 C21 120.57(9) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.69(10) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C22 121.20(10) . . ?
C19 C18 C17 118.17(10) . . ?
C19 C18 C22 120.63(10) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.00(10) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C23 120.97(10) . . ?
C19 C20 C15 118.76(10) . . ?
C19 C20 C23 120.25(10) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Al1 C25 H25A 109.5 . . ?
Al1 C25 H25B 109.5 . . ?
Al1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 N1 C1 C2 174.23(8) . . . . ?
Al1 N1 C1 C15 -6.73(15) . . . . ?
Al1 N1 C4 C3 -174.68(7) . . . . ?
Al1 N1 C4 C5 4.99(15) . . . . ?
N1 C1 C2 C3 0.73(13) . . . . ?
N1 C1 C15 C16 98.18(13) . . . . ?
N1 C1 C15 C20 -86.66(13) . . . . ?
N1 C4 C5 C4 -3.3(2) . . . 4_565 ?
N1 C4 C5 C6 175.20(11) . . . . ?
C1 N1 C4 C3 0.48(11) . . . . ?
C1 N1 C4 C5 -179.85(11) . . . . ?
C1 C2 C3 C4 -0.40(12) . . . . ?
C1 C15 C16 C17 177.28(9) . . . . ?
C1 C15 C16 C21 -0.26(15) . . . . ?
C1 C15 C20 C19 -176.59(10) . . . . ?
C1 C15 C20 C23 1.56(16) . . . . ?
C2 C1 C15 C16 -82.92(14) . . . . ?
C2 C1 C15 C20 92.24(14) . . . . ?
C2 C3 C4 N1 -0.04(12) . . . . ?
C2 C3 C4 C5 -179.69(12) . . . . ?
C3 C4 C5 C4 176.32(9) . . . 4_565 ?
C3 C4 C5 C6 -5.19(19) . . . . ?
C4 N1 C1 C2 -0.75(12) . . . . ?
C4 N1 C1 C15 178.30(9) . . . . ?
C4 C5 C6 C7 90.69(11) . . . . ?
C4 C5 C6 C7 -90.69(11) 4_565 . . . ?
C4 C5 C6 C11 89.31(11) 4_565 . . . ?
C4 C5 C6 C11 -89.31(11) . . . . ?
C5 C6 C7 C8 180.000(0) . . . . ?
C5 C6 C7 C12 0.000(1) . . . . ?
C5 C6 C11 C10 180.000(1) . . . . ?
C5 C6 C11 C14 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C7 C6 C11 C10 0.000(1) . . . . ?
C7 C6 C11 C14 180.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C7 C8 C9 C13 180.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 C6 0.000(1) . . . . ?
C9 C10 C11 C14 180.000(1) . . . . ?
C11 C6 C7 C8 0.000(1) . . . . ?
C11 C6 C7 C12 180.000(1) . . . . ?
C12 C7 C8 C9 180.000(1) . . . . ?
C13 C9 C10 C11 180.000(1) . . . . ?
C15 C1 C2 C3 -178.28(10) . . . . ?
C15 C16 C17 C18 -1.25(16) . . . . ?
C16 C15 C20 C19 -1.48(16) . . . . ?
C16 C15 C20 C23 176.67(10) . . . . ?
C16 C17 C18 C19 -0.29(16) . . . . ?
C16 C17 C18 C22 179.30(10) . . . . ?
C17 C18 C19 C20 0.98(16) . . . . ?
C18 C19 C20 C15 -0.10(16) . . . . ?
C18 C19 C20 C23 -178.27(11) . . . . ?
C20 C15 C16 C17 2.14(15) . . . . ?
C20 C15 C16 C21 -175.39(10) . . . . ?
C21 C16 C17 C18 176.28(10) . . . . ?
C22 C18 C19 C20 -178.61(10) . . . . ?

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

data_4a-DPMMesInMe2
_database_code_depnum_ccdc_archive 'CCDC 2261606'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H43 In N2'
_chemical_formula_sum            'C38 H43 In N2'
_chemical_formula_weight         642.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0070(2)
_cell_length_b                   14.4092(2)
_cell_length_c                   14.7134(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.629(2)
_cell_angle_gamma                90
_cell_volume                     1656.48(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24476
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.13
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.891
_exptl_absorpt_correction_T_max  75.96
_exptl_absorpt_correction_T_min  3.07
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.0488
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29029
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         75.958
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3011
_reflns_number_total             3569
_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       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.099
_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)+(0.0732P)²+1.1425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1241
_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. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) H24B(0.5) H24C(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
3.a Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C10(H10), C17(H17), C19(H19)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_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 0.22129(5) 0.750000 0.76182(2) 0.03114(13) Uani 1 2 d S T P . .
N1 N 0.2676(4) 0.6469(2) 0.6602(2) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.3121(5) 0.6629(3) 0.5743(3) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.3421(5) 0.5758(3) 0.5350(3) 0.0345(8) Uani 1 1 d . . . . .
H2 H 0.374249 0.566406 0.477237 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3161(5) 0.5078(3) 0.5961(3) 0.0364(9) Uani 1 1 d . . . . .
H3 H 0.327803 0.442692 0.589177 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2679(5) 0.5546(3) 0.6717(3) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.3285(7) 0.750000 0.5346(4) 0.0300(11) Uani 1 2 d S T P . .
C6 C 0.3657(7) 0.750000 0.4388(4) 0.0304(11) Uani 1 2 d S T P . .
C7 C 0.2275(7) 0.750000 0.3606(4) 0.0317(11) Uani 1 2 d S T P . .
C8 C 0.2624(7) 0.750000 0.2726(4) 0.0361(12) Uani 1 2 d S T P . .
H8 H 0.169512 0.750000 0.219915 0.043 Uiso 1 2 calc RS T P . .
C9 C 0.4298(8) 0.750000 0.2585(4) 0.0329(11) Uani 1 2 d S T P . .
C10 C 0.5636(7) 0.750000 0.3367(4) 0.0350(12) Uani 1 2 d S T P . .
H10 H 0.677896 0.750000 0.328337 0.042 Uiso 1 2 calc RS T P . .
C11 C 0.5357(7) 0.750000 0.4280(4) 0.0330(11) Uani 1 2 d S T P . .
C12 C 0.0455(7) 0.750000 0.3718(4) 0.0402(13) Uani 1 2 d S T P . .
H12A H 0.012887 0.813044 0.385939 0.060 Uiso 0.5 1 calc GR . . A -1
H12B H 0.034901 0.708337 0.422890 0.060 Uiso 0.5 1 calc GR . . A -1
H12C H -0.030010 0.728619 0.313936 0.060 Uiso 0.5 1 calc GR . . A -1
C13 C 0.4600(9) 0.750000 0.1609(4) 0.0434(14) Uani 1 2 d S T P . .
H13A H 0.577404 0.770268 0.162251 0.065 Uiso 0.5 1 calc GR . . B -1
H13B H 0.379230 0.792551 0.121961 0.065 Uiso 0.5 1 calc GR . . B -1
H13C H 0.443169 0.687181 0.134960 0.065 Uiso 0.5 1 calc GR . . B -1
C14 C 0.6834(7) 0.750000 0.5105(4) 0.0402(13) Uani 1 2 d S T P . .
H14A H 0.660232 0.706424 0.557424 0.060 Uiso 0.5 1 calc GR . . C -1
H14B H 0.698836 0.812526 0.537257 0.060 Uiso 0.5 1 calc GR . . C -1
H14C H 0.787604 0.731049 0.490886 0.060 Uiso 0.5 1 calc GR . . C -1
C15 C 0.2225(5) 0.5113(3) 0.7548(3) 0.0303(7) Uani 1 1 d . . . . .
C16 C 0.0515(5) 0.4919(3) 0.7551(3) 0.0325(8) Uani 1 1 d . . . . .
C17 C 0.0119(5) 0.4492(3) 0.8322(3) 0.0363(9) Uani 1 1 d . . . . .
H17 H -0.104420 0.436213 0.832236 0.044 Uiso 1 1 calc R . . . .
C18 C 0.1387(5) 0.4247(3) 0.9096(3) 0.0348(8) Uani 1 1 d . . . . .
C19 C 0.3078(5) 0.4442(3) 0.9073(3) 0.0348(8) Uani 1 1 d . . . . .
H19 H 0.395736 0.428099 0.959455 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3523(5) 0.4863(3) 0.8313(3) 0.0324(8) Uani 1 1 d . . . . .
C21 C -0.0904(6) 0.5161(3) 0.6719(3) 0.0429(10) Uani 1 1 d . . . . .
H21A H -0.096163 0.583592 0.663733 0.064 Uiso 1 1 calc GR . . . .
H21B H -0.199878 0.493206 0.682404 0.064 Uiso 1 1 calc GR . . . .
H21C H -0.066771 0.487038 0.615794 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.0931(6) 0.3797(3) 0.9928(3) 0.0426(10) Uani 1 1 d . . . . .
H22A H 0.072780 0.427751 1.036341 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.187435 0.339693 1.023787 0.064 Uiso 1 1 calc GR . . . .
H22C H -0.010705 0.342385 0.972782 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.5386(5) 0.5014(3) 0.8287(3) 0.0395(9) Uani 1 1 d . . . . .
H23A H 0.567801 0.463080 0.779332 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.611236 0.483750 0.888848 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.557334 0.566918 0.816275 0.059 Uiso 1 1 calc GR . . . .
C24 C 0.4383(9) 0.750000 0.8776(5) 0.0496(16) Uani 1 2 d S T P . .
H24A H 0.544037 0.750000 0.854369 0.074 Uiso 1 2 calc RS T P . .
H24B H 0.434871 0.805532 0.915624 0.074 Uiso 0.5 1 calc R . . . .
H24C H 0.434871 0.694468 0.915624 0.074 Uiso 0.5 1 calc R . . . .
C25 C -0.0401(8) 0.750000 0.7746(5) 0.0448(14) Uani 1 2 d S T P . .
H25A H -0.114771 0.763987 0.714012 0.067 Uiso 0.5 1 calc GR . . D -1
H25B H -0.055818 0.797201 0.819982 0.067 Uiso 0.5 1 calc GR . . D -1
H25C H -0.069294 0.688812 0.795758 0.067 Uiso 0.5 1 calc GR . . 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
In1 N1 2.196(3) 4_575 ?
In1 N1 2.196(3) . ?
In1 C24 2.151(6) . ?
In1 C25 2.142(6) . ?
N1 C1 1.404(5) . ?
N1 C4 1.341(5) . ?
C1 C2 1.425(5) . ?
C1 C5 1.403(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(5) . ?
C4 C15 1.486(5) . ?
C5 C6 1.502(7) . ?
C6 C7 1.412(7) . ?
C6 C11 1.404(8) . ?
C7 C8 1.382(8) . ?
C7 C12 1.502(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(8) . ?
C9 C10 1.391(8) . ?
C9 C13 1.508(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(8) . ?
C11 C14 1.498(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(6) . ?
C15 C20 1.401(5) . ?
C16 C17 1.387(6) . ?
C16 C21 1.518(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C18 C19 1.391(6) . ?
C18 C22 1.500(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(6) . ?
C20 C23 1.517(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 In1 N1 85.11(17) . 4_575 ?
C24 In1 N1 108.18(17) . . ?
C24 In1 N1 108.18(17) . 4_575 ?
C25 In1 N1 111.94(15) . 4_575 ?
C25 In1 N1 111.94(15) . . ?
C25 In1 C24 124.5(3) . . ?
C1 N1 In1 128.0(3) . . ?
C4 N1 In1 125.5(3) . . ?
C4 N1 C1 106.4(3) . . ?
N1 C1 C2 108.6(3) . . ?
C5 C1 N1 126.0(4) . . ?
C5 C1 C2 125.4(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.2(4) . . ?
C4 C3 H3 126.9 . . ?
N1 C4 C3 111.3(3) . . ?
N1 C4 C15 121.7(4) . . ?
C3 C4 C15 126.9(4) . . ?
C1 C5 C1 126.9(5) 4_575 . ?
C1 C5 C6 116.6(3) 4_575 . ?
C1 C5 C6 116.6(3) . . ?
C7 C6 C5 119.0(5) . . ?
C11 C6 C5 120.1(5) . . ?
C11 C6 C7 120.9(5) . . ?
C6 C7 C12 121.1(5) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C12 120.2(5) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.3(5) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C13 120.0(5) . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 C13 122.2(5) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.3(5) . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C10 117.9(5) . . ?
C6 C11 C14 121.4(5) . . ?
C10 C11 C14 120.7(5) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C4 120.1(3) . . ?
C16 C15 C20 120.0(4) . . ?
C20 C15 C4 119.8(4) . . ?
C15 C16 C21 120.8(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 C21 119.8(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C22 120.8(4) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C22 121.3(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C23 120.3(4) . . ?
C19 C20 C15 119.0(4) . . ?
C19 C20 C23 120.7(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
In1 C24 H24A 109.5 . . ?
In1 C24 H24B 109.5 . . ?
In1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
In1 C25 H25A 109.5 . . ?
In1 C25 H25B 109.5 . . ?
In1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 175.6(3) . . . . ?
In1 N1 C1 C5 -3.1(6) . . . . ?
In1 N1 C4 C3 -175.2(3) . . . . ?
In1 N1 C4 C15 4.8(5) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
N1 C1 C5 C1 3.4(9) . . . 4_575 ?
N1 C1 C5 C6 -175.9(4) . . . . ?
N1 C4 C15 C16 86.9(5) . . . . ?
N1 C4 C15 C20 -95.9(5) . . . . ?
C1 N1 C4 C3 1.4(4) . . . . ?
C1 N1 C4 C15 -178.6(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C5 C6 C7 89.7(4) . . . . ?
C1 C5 C6 C7 -89.7(4) 4_575 . . . ?
C1 C5 C6 C11 90.3(4) 4_575 . . . ?
C1 C5 C6 C11 -90.3(4) . . . . ?
C2 C1 C5 C1 -175.0(3) . . . 4_575 ?
C2 C1 C5 C6 5.7(7) . . . . ?
C2 C3 C4 N1 -1.4(5) . . . . ?
C2 C3 C4 C15 178.7(4) . . . . ?
C3 C4 C15 C16 -93.2(5) . . . . ?
C3 C4 C15 C20 84.0(5) . . . . ?
C4 N1 C1 C2 -0.9(4) . . . . ?
C4 N1 C1 C5 -179.5(4) . . . . ?
C4 C15 C16 C17 178.2(4) . . . . ?
C4 C15 C16 C21 -1.1(6) . . . . ?
C4 C15 C20 C19 -178.5(4) . . . . ?
C4 C15 C20 C23 -1.3(6) . . . . ?
C5 C1 C2 C3 178.7(4) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
C5 C6 C7 C12 0.000(1) . . . . ?
C5 C6 C11 C10 180.000(2) . . . . ?
C5 C6 C11 C14 0.000(2) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C7 C6 C11 C10 0.000(2) . . . . ?
C7 C6 C11 C14 180.000(2) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C7 C8 C9 C13 180.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 C6 0.000(2) . . . . ?
C9 C10 C11 C14 180.000(1) . . . . ?
C11 C6 C7 C8 0.000(2) . . . . ?
C11 C6 C7 C12 180.000(1) . . . . ?
C12 C7 C8 C9 180.000(1) . . . . ?
C13 C9 C10 C11 180.000(1) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C16 C15 C20 C23 175.9(4) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C16 C17 C18 C22 179.1(4) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 0.9(6) . . . . ?
C18 C19 C20 C23 -176.3(4) . . . . ?
C20 C15 C16 C17 1.0(6) . . . . ?
C20 C15 C16 C21 -178.3(4) . . . . ?
C21 C16 C17 C18 179.1(4) . . . . ?
C22 C18 C19 C20 -179.5(4) . . . . ?

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

data_lep104a
_database_code_depnum_ccdc_archive 'CCDC 2261607'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 Al N2'
_chemical_formula_sum            'C40 H47 Al N2'
_chemical_formula_weight         582.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
# start Validation Reply Form
_vrf_PLAT026_lep104a             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: This is due to the fact that it is a very weak scattering crystal.
;
# end Validation Reply Form

_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                   8.259(3)
_cell_length_b                   14.610(6)
_cell_length_c                   14.774(6)
_cell_angle_alpha                89.10(3)
_cell_angle_beta                 73.44(3)
_cell_angle_gamma                87.79(3)
_cell_volume                     1707.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4041
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.3484
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.0285
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.2117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.300
_diffrn_reflns_theta_min         4.339
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22290
_reflns_number_total             59116
_reflns_special_details          
;
 _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       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         59116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      0.745
_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)+(0.0326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4890(10)
 0.5110(10)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23),
 C30(H30), C32(H32)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_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 0.69600(15) 0.74671(8) 0.74522(8) 0.0276(3) Uani 1 1 d . . . . .
N1 N 0.6985(4) 0.8434(2) 0.6546(2) 0.0279(7) Uani 1 1 d . . . . .
N2 N 0.7043(4) 0.6495(2) 0.6567(2) 0.0282(7) Uani 1 1 d . . . . .
C1 C 0.7049(5) 0.9353(2) 0.6648(3) 0.0297(9) Uani 1 1 d . . . . .
C2 C 0.6712(6) 0.9836(3) 0.5891(3) 0.0362(10) Uani 1 1 d . . . . .
H2 H 0.666675 1.048283 0.581582 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6460(6) 0.9192(3) 0.5278(3) 0.0339(9) Uani 1 1 d . . . . .
H3 H 0.622312 0.931351 0.469470 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6619(5) 0.8318(3) 0.5676(3) 0.0287(8) Uani 1 1 d . . . . .
C5 C 0.6478(4) 0.7473(3) 0.5297(3) 0.0301(8) Uani 1 1 d . . . . .
C6 C 0.6649(5) 0.6621(3) 0.5700(3) 0.0289(8) Uani 1 1 d . . . . .
C7 C 0.6478(6) 0.5751(3) 0.5346(3) 0.0340(9) Uani 1 1 d . . . . .
H7 H 0.620765 0.563330 0.477642 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6776(6) 0.5100(3) 0.5975(3) 0.0368(10) Uani 1 1 d . . . . .
H8 H 0.674501 0.445436 0.591983 0.044 Uiso 1 1 calc R . . . .
C9 C 0.7130(5) 0.5575(2) 0.6709(3) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.7515(6) 0.9757(3) 0.7456(3) 0.0330(9) Uani 1 1 d . . . . .
C11 C 0.9225(6) 0.9852(3) 0.7381(3) 0.0333(9) Uani 1 1 d . . . . .
C12 C 0.9662(6) 1.0281(3) 0.8109(3) 0.0344(9) Uani 1 1 d . . . . .
H12 H 1.082266 1.034374 0.806489 0.041 Uiso 1 1 calc R . . . .
C13 C 0.8439(6) 1.0621(3) 0.8901(3) 0.0322(9) Uani 1 1 d . . . . .
C14 C 0.6754(6) 1.0523(2) 0.8959(3) 0.0331(9) Uani 1 1 d . . . . .
H14 H 0.591205 1.074521 0.949995 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6257(6) 1.0102(3) 0.8237(3) 0.0322(9) Uani 1 1 d . . . . .
C16 C 1.0583(6) 0.9515(3) 0.6520(3) 0.0406(10) Uani 1 1 d . . . . .
H16A H 1.034011 0.889446 0.636710 0.061 Uiso 1 1 calc GR . . . .
H16B H 1.168320 0.950810 0.664973 0.061 Uiso 1 1 calc GR . . . .
H16C H 1.060724 0.992482 0.598523 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.8961(6) 1.1105(3) 0.9668(3) 0.0428(11) Uani 1 1 d . . . . .
H17A H 0.888124 1.068649 1.020224 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.821083 1.164367 0.987862 0.064 Uiso 1 1 calc GR . . . .
H17C H 1.012832 1.129824 0.941784 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.4405(5) 1.0067(3) 0.8292(3) 0.0361(10) Uani 1 1 d . . . . .
H18A H 0.413770 1.051468 0.784992 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.371866 1.021157 0.893539 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.415712 0.945135 0.812519 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.7616(6) 0.5167(3) 0.7526(3) 0.0321(9) Uani 1 1 d . . . . .
C20 C 0.9333(6) 0.5059(3) 0.7481(3) 0.0313(9) Uani 1 1 d . . . . .
C21 C 0.9780(6) 0.4632(3) 0.8232(3) 0.0344(9) Uani 1 1 d . . . . .
H21 H 1.094079 0.456509 0.820681 0.041 Uiso 1 1 calc R . . . .
C22 C 0.8565(5) 0.4303(2) 0.9016(3) 0.0316(9) Uani 1 1 d . . . . .
C23 C 0.6879(6) 0.4405(3) 0.9042(3) 0.0348(9) Uani 1 1 d . . . . .
H23 H 0.604110 0.417995 0.957285 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6378(5) 0.4833(2) 0.8303(3) 0.0306(9) Uani 1 1 d . . . . .
C25 C 1.0684(6) 0.5407(3) 0.6640(3) 0.0400(10) Uani 1 1 d . . . . .
H25A H 1.055895 0.513810 0.606132 0.060 Uiso 1 1 calc GR . . . .
H25B H 1.180085 0.523338 0.670881 0.060 Uiso 1 1 calc GR . . . .
H25C H 1.056875 0.607592 0.660481 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.9101(6) 0.3836(3) 0.9814(3) 0.0407(11) Uani 1 1 d . . . . .
H26A H 0.931386 0.430118 1.023324 0.061 Uiso 1 1 calc GR . . . .
H26B H 1.013502 0.346211 0.955206 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.820034 0.344434 1.017178 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.4524(5) 0.4900(3) 0.8331(3) 0.0370(10) Uani 1 1 d . . . . .
H27A H 0.423056 0.552656 0.817066 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.382496 0.474435 0.896566 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.432073 0.447314 0.787309 0.056 Uiso 1 1 calc GR . . . .
C28 C 0.6198(5) 0.7475(2) 0.4325(2) 0.0288(8) Uani 1 1 d . . . . .
C29 C 0.4572(5) 0.7480(2) 0.4230(2) 0.0307(8) Uani 1 1 d . . . . .
C30 C 0.4350(5) 0.7486(3) 0.3325(3) 0.0353(9) Uani 1 1 d . . . . .
H30 H 0.324047 0.749017 0.325607 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5735(5) 0.7487(3) 0.2525(3) 0.0347(9) Uani 1 1 d . . . . .
C32 C 0.7346(5) 0.7477(3) 0.2634(3) 0.0366(9) Uani 1 1 d . . . . .
H32 H 0.829385 0.747365 0.208792 0.044 Uiso 1 1 calc R . . . .
C33 C 0.7613(5) 0.7472(3) 0.3528(3) 0.0328(9) Uani 1 1 d . . . . .
C34 C 0.3053(5) 0.7475(3) 0.5088(3) 0.0401(10) Uani 1 1 d . . . . .
H34A H 0.202190 0.757637 0.489188 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.313430 0.796467 0.551754 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.301569 0.688273 0.541162 0.060 Uiso 1 1 calc GR . . . .
C35 C 0.5490(6) 0.7495(3) 0.1549(3) 0.0437(11) Uani 1 1 d . . . . .
H35A H 0.428423 0.745837 0.160225 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.610847 0.696796 0.119161 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.591877 0.806219 0.122088 0.066 Uiso 1 1 calc GR . . . .
C36 C 0.9412(5) 0.7459(3) 0.3603(3) 0.0440(11) Uani 1 1 d . . . . .
H36A H 0.959823 0.802771 0.389570 0.066 Uiso 1 1 calc GR . . . .
H36B H 1.020963 0.740450 0.297091 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.958842 0.693519 0.399155 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.4712(4) 0.7492(3) 0.8360(2) 0.0300(8) Uani 1 1 d . . . . .
H37A H 0.462310 0.694385 0.877164 0.036 Uiso 1 1 calc R . . . .
H37B H 0.459869 0.803728 0.876586 0.036 Uiso 1 1 calc R . . . .
C38 C 0.3218(5) 0.7516(3) 0.7920(3) 0.0388(9) Uani 1 1 d . . . . .
H38A H 0.329070 0.805358 0.750811 0.058 Uiso 1 1 calc GR . . . .
H38B H 0.214823 0.754922 0.842460 0.058 Uiso 1 1 calc GR . . . .
H38C H 0.326902 0.695876 0.755043 0.058 Uiso 1 1 calc GR . . . .
C39 C 0.8834(5) 0.7452(3) 0.8023(2) 0.0334(9) Uani 1 1 d . . . . .
H39A H 0.926484 0.681350 0.805009 0.040 Uiso 1 1 calc R . . . .
H39B H 0.976514 0.781096 0.762180 0.040 Uiso 1 1 calc R . . . .
C40 C 0.8286(5) 0.7855(3) 0.9029(3) 0.0405(10) Uani 1 1 d . . . . .
H40A H 0.796183 0.850491 0.899782 0.061 Uiso 1 1 calc GR . . . .
H40B H 0.922726 0.779227 0.930824 0.061 Uiso 1 1 calc GR . . . .
H40C H 0.731972 0.752467 0.941831 0.061 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
Al1 N1 1.928(3) . ?
Al1 N2 1.932(3) . ?
Al1 C37 1.956(4) . ?
Al1 C39 1.962(4) . ?
N1 C1 1.357(4) . ?
N1 C4 1.417(5) . ?
N2 C6 1.416(5) . ?
N2 C9 1.359(4) . ?
C1 C2 1.402(5) . ?
C1 C10 1.490(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(5) . ?
C4 C5 1.386(5) . ?
C5 C6 1.391(5) . ?
C5 C28 1.518(5) . ?
C6 C7 1.409(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(5) . ?
C9 C19 1.486(5) . ?
C10 C11 1.398(6) . ?
C10 C15 1.400(5) . ?
C11 C12 1.393(5) . ?
C11 C16 1.511(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 C14 1.383(5) . ?
C13 C17 1.515(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(5) . ?
C15 C18 1.511(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.403(6) . ?
C19 C24 1.397(5) . ?
C20 C21 1.397(5) . ?
C20 C25 1.510(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 C23 1.384(6) . ?
C22 C26 1.517(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(5) . ?
C24 C27 1.520(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.390(5) . ?
C28 C33 1.403(5) . ?
C29 C30 1.401(5) . ?
C29 C34 1.508(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 C32 1.384(5) . ?
C31 C35 1.512(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(5) . ?
C33 C36 1.521(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.549(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.543(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N1 Al1 N2 94.39(13) . . ?
N1 Al1 C37 107.57(16) . . ?
N1 Al1 C39 115.21(17) . . ?
N2 Al1 C37 107.62(16) . . ?
N2 Al1 C39 115.47(16) . . ?
C37 Al1 C39 114.54(16) . . ?
C1 N1 Al1 129.2(2) . . ?
C1 N1 C4 105.5(3) . . ?
C4 N1 Al1 124.4(2) . . ?
C6 N2 Al1 124.0(2) . . ?
C9 N2 Al1 128.4(3) . . ?
C9 N2 C6 106.3(3) . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 C10 122.1(3) . . ?
C2 C1 C10 126.2(3) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.7(3) . . ?
C3 C2 H2 126.7 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(4) . . ?
C4 C3 H3 126.2 . . ?
C3 C4 N1 108.5(3) . . ?
C5 C4 N1 124.0(3) . . ?
C5 C4 C3 127.5(4) . . ?
C4 C5 C6 126.3(3) . . ?
C4 C5 C28 116.8(3) . . ?
C6 C5 C28 116.8(3) . . ?
C5 C6 N2 124.1(3) . . ?
C5 C6 C7 127.8(4) . . ?
C7 C6 N2 108.1(3) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.8(4) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 126.6 . . ?
C7 C8 C9 106.9(4) . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 110.9(3) . . ?
N2 C9 C19 122.4(3) . . ?
C8 C9 C19 126.7(3) . . ?
C11 C10 C1 118.6(4) . . ?
C11 C10 C15 120.9(4) . . ?
C15 C10 C1 120.3(4) . . ?
C10 C11 C16 121.0(4) . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 C16 120.2(4) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C17 120.2(4) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 C17 121.2(4) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 118.4(4) . . ?
C10 C15 C18 121.4(4) . . ?
C14 C15 C18 120.1(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C9 119.4(4) . . ?
C24 C19 C9 120.1(4) . . ?
C24 C19 C20 120.3(4) . . ?
C19 C20 C25 120.8(4) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 C25 120.1(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C26 120.0(4) . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 C26 121.4(4) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C23 119.0(4) . . ?
C19 C24 C27 120.5(4) . . ?
C23 C24 C27 120.5(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C5 120.5(3) . . ?
C29 C28 C33 120.9(3) . . ?
C33 C28 C5 118.6(3) . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 C34 120.8(3) . . ?
C30 C29 C34 119.9(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C35 120.6(4) . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 C35 120.3(4) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C36 122.4(3) . . ?
C32 C33 C28 118.4(4) . . ?
C32 C33 C36 119.2(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Al1 C37 H37A 108.5 . . ?
Al1 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 Al1 115.2(2) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Al1 C39 H39A 109.2 . . ?
Al1 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 Al1 111.9(3) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 N1 C1 C2 -168.3(3) . . . . ?
Al1 N1 C1 C10 14.6(6) . . . . ?
Al1 N1 C4 C3 169.6(3) . . . . ?
Al1 N1 C4 C5 -11.3(6) . . . . ?
Al1 N2 C6 C5 13.1(6) . . . . ?
Al1 N2 C6 C7 -167.1(3) . . . . ?
Al1 N2 C9 C8 166.3(3) . . . . ?
Al1 N2 C9 C19 -16.1(6) . . . . ?
N1 C1 C2 C3 -1.3(5) . . . . ?
N1 C1 C10 C11 85.6(5) . . . . ?
N1 C1 C10 C15 -99.6(5) . . . . ?
N1 C4 C5 C6 0.7(6) . . . . ?
N1 C4 C5 C28 -176.0(4) . . . . ?
N2 C6 C7 C8 -0.5(5) . . . . ?
N2 C9 C19 C20 -82.1(5) . . . . ?
N2 C9 C19 C24 102.4(5) . . . . ?
C1 N1 C4 C3 -0.4(4) . . . . ?
C1 N1 C4 C5 178.7(4) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C10 C11 C12 176.1(3) . . . . ?
C1 C10 C11 C16 -2.6(6) . . . . ?
C1 C10 C15 C14 -176.6(4) . . . . ?
C1 C10 C15 C18 0.6(6) . . . . ?
C2 C1 C10 C11 -91.1(6) . . . . ?
C2 C1 C10 C15 83.8(6) . . . . ?
C2 C3 C4 N1 -0.3(5) . . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
C3 C4 C5 C28 2.9(6) . . . . ?
C4 N1 C1 C2 1.0(5) . . . . ?
C4 N1 C1 C10 -176.0(4) . . . . ?
C4 C5 C6 N2 -1.7(6) . . . . ?
C4 C5 C6 C7 178.5(4) . . . . ?
C4 C5 C28 C29 -92.7(5) . . . . ?
C4 C5 C28 C33 87.3(5) . . . . ?
C5 C6 C7 C8 179.3(4) . . . . ?
C5 C28 C29 C30 179.7(3) . . . . ?
C5 C28 C29 C34 -0.5(6) . . . . ?
C5 C28 C33 C32 -179.8(3) . . . . ?
C5 C28 C33 C36 0.5(6) . . . . ?
C6 N2 C9 C8 -1.1(5) . . . . ?
C6 N2 C9 C19 176.5(4) . . . . ?
C6 C5 C28 C29 90.3(5) . . . . ?
C6 C5 C28 C33 -89.8(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 N2 0.8(5) . . . . ?
C7 C8 C9 C19 -176.7(4) . . . . ?
C8 C9 C19 C20 95.1(5) . . . . ?
C8 C9 C19 C24 -80.3(6) . . . . ?
C9 N2 C6 C5 -178.8(4) . . . . ?
C9 N2 C6 C7 1.0(4) . . . . ?
C9 C19 C20 C21 -176.8(3) . . . . ?
C9 C19 C20 C25 3.9(6) . . . . ?
C9 C19 C24 C23 176.5(3) . . . . ?
C9 C19 C24 C27 -1.2(6) . . . . ?
C10 C1 C2 C3 175.7(4) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C10 C15 C14 -1.8(6) . . . . ?
C11 C10 C15 C18 175.4(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C12 C13 C17 -178.4(4) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 C10 1.6(6) . . . . ?
C13 C14 C15 C18 -175.6(4) . . . . ?
C15 C10 C11 C12 1.2(6) . . . . ?
C15 C10 C11 C16 -177.4(4) . . . . ?
C16 C11 C12 C13 178.3(4) . . . . ?
C17 C13 C14 C15 177.8(4) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
C20 C19 C24 C27 -176.6(4) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C20 C21 C22 C26 179.5(4) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C22 C23 C24 C27 177.4(4) . . . . ?
C24 C19 C20 C21 -1.3(6) . . . . ?
C24 C19 C20 C25 179.4(4) . . . . ?
C25 C20 C21 C22 -179.9(4) . . . . ?
C26 C22 C23 C24 -179.7(4) . . . . ?
C28 C5 C6 N2 175.0(4) . . . . ?
C28 C5 C6 C7 -4.8(6) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C28 C33 C32 0.2(6) . . . . ?
C29 C28 C33 C36 -179.5(4) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C29 C30 C31 C35 -180.0(3) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C31 C32 C33 C28 0.2(6) . . . . ?
C31 C32 C33 C36 179.9(4) . . . . ?
C33 C28 C29 C30 -0.3(6) . . . . ?
C33 C28 C29 C34 179.5(4) . . . . ?
C34 C29 C30 C31 -179.8(4) . . . . ?
C35 C31 C32 C33 179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4890(10)
2 0.5110(10)

####################################################################### 
# 
# 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_rrpx173_0m
_database_code_depnum_ccdc_archive 'CCDC 2261605'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 In N2'
_chemical_formula_sum            'C40 H47 In N2'
_chemical_formula_weight         670.61
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6677(6)
_cell_length_b                   14.3638(5)
_cell_length_c                   16.0349(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.4440(10)
_cell_angle_gamma                90
_cell_volume                     3478.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.326
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.8998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0684 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.9024. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.1
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5648
_reflns_number_total             6842
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.047
_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)+(0.0508P)²+4.8456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23),
 C30(H30), C32(H32)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.24843(2) 0.24306(2) 0.48631(2) 0.01569(8) Uani 1 1 d . . . . .
N1 N 0.34214(15) 0.34424(16) 0.56308(15) 0.0156(5) Uani 1 1 d . . . . .
N2 N 0.34129(15) 0.13715(15) 0.55624(15) 0.0148(5) Uani 1 1 d . . . . .
C1 C 0.42264(18) 0.15122(19) 0.61775(18) 0.0144(6) Uani 1 1 d . . . . .
C2 C 0.45976(18) 0.23788(18) 0.64682(17) 0.0134(5) Uani 1 1 d . . . . .
C3 C 0.42262(18) 0.32596(19) 0.62408(18) 0.0159(6) Uani 1 1 d . . . . .
C4 C 0.32923(18) 0.04457(19) 0.54946(18) 0.0162(6) Uani 1 1 d . . . . .
C5 C 0.4009(2) -0.00345(19) 0.6050(2) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.407412 -0.069008 0.611619 0.025 Uiso 1 1 calc R . . . .
C6 C 0.45900(18) 0.06292(19) 0.64744(18) 0.0170(6) Uani 1 1 d . . . . .
H6 H 0.513734 0.051927 0.689171 0.020 Uiso 1 1 calc R . . . .
C7 C 0.46041(19) 0.41208(19) 0.65887(19) 0.0192(6) Uani 1 1 d . . . . .
H7 H 0.514648 0.420116 0.702125 0.023 Uiso 1 1 calc R . . . .
C8 C 0.40443(19) 0.4815(2) 0.6187(2) 0.0218(6) Uani 1 1 d . . . . .
H8 H 0.412233 0.546532 0.628597 0.026 Uiso 1 1 calc R . . . .
C9 C 0.33245(19) 0.43694(19) 0.55936(19) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.24858(18) 0.00358(18) 0.48892(18) 0.0160(6) Uani 1 1 d . . . . .
C11 C 0.1771(2) -0.02218(19) 0.52148(19) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.1021(2) -0.0599(2) 0.46461(19) 0.0208(6) Uani 1 1 d . . . . .
H12 H 0.053114 -0.076618 0.485825 0.025 Uiso 1 1 calc R . . . .
C13 C 0.09690(19) -0.07376(19) 0.37725(19) 0.0199(6) Uani 1 1 d . . . . .
C14 C 0.16933(19) -0.04958(19) 0.34755(19) 0.0189(6) Uani 1 1 d . . . . .
H14 H 0.166937 -0.059449 0.288392 0.023 Uiso 1 1 calc R . . . .
C15 C 0.24580(18) -0.01104(18) 0.40246(19) 0.0168(6) Uani 1 1 d . . . . .
C16 C 0.1820(2) -0.0119(2) 0.6160(2) 0.0273(7) Uani 1 1 d . . . . .
H16A H 0.226682 -0.054636 0.649897 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.124170 -0.026521 0.625444 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.198243 0.052302 0.634315 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.0147(2) -0.1143(2) 0.3165(2) 0.0276(7) Uani 1 1 d . . . . .
H17A H -0.027234 -0.064107 0.293039 0.041 Uiso 1 1 calc GR . . . .
H17B H -0.012791 -0.158523 0.348008 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.030667 -0.146535 0.268927 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.3231(2) 0.0121(2) 0.3669(2) 0.0252(7) Uani 1 1 d . . . . .
H18A H 0.322292 0.078721 0.353560 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.318829 -0.023983 0.314112 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.378482 -0.003379 0.410030 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.55085(18) 0.23663(17) 0.70878(18) 0.0138(5) Uani 1 1 d . . . . .
C20 C 0.62517(19) 0.23744(18) 0.67591(19) 0.0161(6) Uani 1 1 d . . . . .
C21 C 0.70875(19) 0.23785(19) 0.7336(2) 0.0187(6) Uani 1 1 d . . . . .
H21 H 0.759312 0.238826 0.711544 0.022 Uiso 1 1 calc R . . . .
C22 C 0.72082(19) 0.23688(18) 0.8224(2) 0.0184(6) Uani 1 1 d . . . . .
C23 C 0.6458(2) 0.23609(19) 0.85331(18) 0.0186(6) Uani 1 1 d . . . . .
H23 H 0.652951 0.235353 0.914036 0.022 Uiso 1 1 calc R . . . .
C24 C 0.56060(19) 0.23633(18) 0.79810(18) 0.0156(6) Uani 1 1 d . . . . .
C25 C 0.6159(2) 0.2384(2) 0.5801(2) 0.0249(7) Uani 1 1 d . . . . .
H25A H 0.578866 0.185961 0.552805 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.674550 0.232994 0.569667 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.588206 0.296941 0.555343 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.8127(2) 0.2367(2) 0.8829(2) 0.0299(8) Uani 1 1 d . . . . .
H26A H 0.820175 0.291218 0.920878 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.856455 0.238724 0.849189 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.821324 0.179864 0.918060 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.4813(2) 0.2370(2) 0.8338(2) 0.0259(7) Uani 1 1 d . . . . .
H27A H 0.500147 0.225160 0.896236 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.439708 0.188445 0.805418 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.452168 0.297898 0.823144 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.25669(18) 0.48245(18) 0.49708(18) 0.0159(6) Uani 1 1 d . . . . .
C29 C 0.17856(19) 0.50144(19) 0.52022(19) 0.0190(6) Uani 1 1 d . . . . .
C30 C 0.1093(2) 0.5449(2) 0.46043(19) 0.0215(6) Uani 1 1 d . . . . .
H30 H 0.056027 0.557616 0.475896 0.026 Uiso 1 1 calc R . . . .
C31 C 0.1157(2) 0.5701(2) 0.3793(2) 0.0231(7) Uani 1 1 d . . . . .
C32 C 0.1939(2) 0.5517(2) 0.3575(2) 0.0222(6) Uani 1 1 d . . . . .
H32 H 0.198982 0.568881 0.301801 0.027 Uiso 1 1 calc R . . . .
C33 C 0.2651(2) 0.50851(19) 0.4152(2) 0.0201(6) Uani 1 1 d . . . . .
C34 C 0.1711(2) 0.4788(3) 0.6103(2) 0.0308(8) Uani 1 1 d . . . . .
H34A H 0.180044 0.411892 0.620980 0.046 Uiso 1 1 calc GR . . . .
H34B H 0.112116 0.496390 0.615072 0.046 Uiso 1 1 calc GR . . . .
H34C H 0.216183 0.513525 0.653050 0.046 Uiso 1 1 calc GR . . . .
C35 C 0.0393(2) 0.6173(3) 0.3151(2) 0.0358(8) Uani 1 1 d . . . . .
H35A H 0.061379 0.649030 0.270843 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.011906 0.662930 0.345346 0.054 Uiso 1 1 calc GR . . . .
H35C H -0.004684 0.570534 0.287493 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.3501(2) 0.4926(2) 0.3906(2) 0.0320(8) Uani 1 1 d . . . . .
H36A H 0.396984 0.531266 0.427025 0.048 Uiso 1 1 calc GR . . . .
H36B H 0.341874 0.509383 0.329725 0.048 Uiso 1 1 calc GR . . . .
H36C H 0.366828 0.426858 0.399014 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.1295(2) 0.2301(2) 0.5291(2) 0.0272(7) Uani 1 1 d . . . . .
H37A H 0.118543 0.163122 0.536505 0.033 Uiso 1 1 calc R . . . .
H37B H 0.140145 0.259837 0.586663 0.033 Uiso 1 1 calc R . . . .
C38 C 0.0469(2) 0.2718(3) 0.4704(3) 0.0421(9) Uani 1 1 d . . . . .
H38A H 0.034029 0.241574 0.413674 0.063 Uiso 1 1 calc GR . . . .
H38B H 0.055845 0.338656 0.463798 0.063 Uiso 1 1 calc GR . . . .
H38C H -0.002941 0.262394 0.495708 0.063 Uiso 1 1 calc GR . . . .
C39 C 0.2468(2) 0.2586(2) 0.3525(2) 0.0296(7) Uani 1 1 d . . . . .
H39A H 0.247268 0.325812 0.338979 0.036 Uiso 1 1 calc R . . . .
H39B H 0.301496 0.230835 0.343605 0.036 Uiso 1 1 calc R . . . .
C40 C 0.1672(3) 0.2136(3) 0.2899(2) 0.0409(9) Uani 1 1 d . . . . .
H40A H 0.169683 0.225305 0.230346 0.061 Uiso 1 1 calc GR . . . .
H40B H 0.112644 0.240231 0.298546 0.061 Uiso 1 1 calc GR . . . .
H40C H 0.168159 0.146379 0.300377 0.061 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 2.196(2) . ?
In1 N2 2.195(2) . ?
In1 C37 2.158(3) . ?
In1 C39 2.150(3) . ?
N1 C3 1.399(3) . ?
N1 C9 1.340(3) . ?
N2 C1 1.403(3) . ?
N2 C4 1.343(3) . ?
C1 C2 1.400(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.400(4) . ?
C2 C19 1.506(4) . ?
C3 C7 1.420(4) . ?
C4 C5 1.413(4) . ?
C4 C10 1.494(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.370(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(4) . ?
C9 C28 1.484(4) . ?
C10 C11 1.405(4) . ?
C10 C15 1.391(4) . ?
C11 C12 1.391(4) . ?
C11 C16 1.505(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 C14 1.387(4) . ?
C13 C17 1.510(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(4) . ?
C15 C18 1.506(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.400(4) . ?
C19 C24 1.399(4) . ?
C20 C21 1.388(4) . ?
C20 C25 1.504(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 C23 1.392(4) . ?
C22 C26 1.507(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 C27 1.501(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.397(4) . ?
C28 C33 1.405(4) . ?
C29 C30 1.390(4) . ?
C29 C34 1.515(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 C32 1.387(4) . ?
C31 C35 1.515(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(4) . ?
C33 C36 1.503(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.507(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.521(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N2 In1 N1 85.35(9) . . ?
C37 In1 N1 112.57(11) . . ?
C37 In1 N2 106.78(11) . . ?
C39 In1 N1 108.61(11) . . ?
C39 In1 N2 114.32(11) . . ?
C39 In1 C37 122.97(13) . . ?
C3 N1 In1 127.67(18) . . ?
C9 N1 In1 125.59(19) . . ?
C9 N1 C3 106.7(2) . . ?
C1 N2 In1 127.85(17) . . ?
C4 N2 In1 125.79(19) . . ?
C4 N2 C1 106.3(2) . . ?
N2 C1 C6 108.4(2) . . ?
C2 C1 N2 125.5(2) . . ?
C2 C1 C6 126.1(2) . . ?
C1 C2 C19 116.5(2) . . ?
C3 C2 C1 127.6(2) . . ?
C3 C2 C19 116.0(2) . . ?
N1 C3 C2 125.9(2) . . ?
N1 C3 C7 108.4(2) . . ?
C2 C3 C7 125.7(3) . . ?
N2 C4 C5 111.2(2) . . ?
N2 C4 C10 121.3(2) . . ?
C5 C4 C10 127.6(2) . . ?
C4 C5 H5 126.7 . . ?
C6 C5 C4 106.6(2) . . ?
C6 C5 H5 126.7 . . ?
C1 C6 H6 126.2 . . ?
C5 C6 C1 107.5(2) . . ?
C5 C6 H6 126.2 . . ?
C3 C7 H7 126.2 . . ?
C8 C7 C3 107.5(2) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.4(2) . . ?
C9 C8 H8 126.8 . . ?
N1 C9 C8 111.0(2) . . ?
N1 C9 C28 121.9(2) . . ?
C8 C9 C28 127.1(2) . . ?
C11 C10 C4 118.8(3) . . ?
C15 C10 C4 120.2(3) . . ?
C15 C10 C11 120.9(3) . . ?
C10 C11 C16 121.1(3) . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 C16 120.4(3) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C17 121.0(3) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 C17 120.7(3) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 118.8(3) . . ?
C10 C15 C18 121.9(3) . . ?
C14 C15 C18 119.3(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C2 119.2(2) . . ?
C24 C19 C2 120.1(2) . . ?
C24 C19 C20 120.7(3) . . ?
C19 C20 C25 121.4(3) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C25 119.9(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 C26 120.5(3) . . ?
C23 C22 C26 121.6(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C27 121.0(3) . . ?
C23 C24 C19 118.4(3) . . ?
C23 C24 C27 120.6(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C9 120.5(3) . . ?
C29 C28 C33 120.2(3) . . ?
C33 C28 C9 119.3(3) . . ?
C28 C29 C34 120.5(3) . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 C34 120.6(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(3) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 118.6(3) . . ?
C30 C31 C35 121.1(3) . . ?
C32 C31 C35 120.3(3) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C36 121.0(3) . . ?
C32 C33 C28 118.8(3) . . ?
C32 C33 C36 120.2(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
In1 C37 H37A 108.3 . . ?
In1 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 In1 116.0(2) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
In1 C39 H39A 108.8 . . ?
In1 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 In1 113.9(2) . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C3 C2 1.2(4) . . . . ?
In1 N1 C3 C7 -178.98(19) . . . . ?
In1 N1 C9 C8 178.9(2) . . . . ?
In1 N1 C9 C28 -3.5(4) . . . . ?
In1 N2 C1 C2 0.6(4) . . . . ?
In1 N2 C1 C6 178.54(19) . . . . ?
In1 N2 C4 C5 -178.5(2) . . . . ?
In1 N2 C4 C10 1.7(4) . . . . ?
N1 C3 C7 C8 -0.9(3) . . . . ?
N1 C9 C28 C29 90.9(4) . . . . ?
N1 C9 C28 C33 -90.8(4) . . . . ?
N2 C1 C2 C3 3.0(5) . . . . ?
N2 C1 C2 C19 -176.0(3) . . . . ?
N2 C1 C6 C5 -0.1(3) . . . . ?
N2 C4 C5 C6 0.0(4) . . . . ?
N2 C4 C10 C11 -96.8(3) . . . . ?
N2 C4 C10 C15 85.0(4) . . . . ?
C1 N2 C4 C5 -0.1(3) . . . . ?
C1 N2 C4 C10 -179.8(3) . . . . ?
C1 C2 C3 N1 -4.0(5) . . . . ?
C1 C2 C3 C7 176.2(3) . . . . ?
C1 C2 C19 C20 88.4(3) . . . . ?
C1 C2 C19 C24 -92.8(3) . . . . ?
C2 C1 C6 C5 177.8(3) . . . . ?
C2 C3 C7 C8 179.0(3) . . . . ?
C2 C19 C20 C21 178.9(2) . . . . ?
C2 C19 C20 C25 -0.7(4) . . . . ?
C2 C19 C24 C23 -179.4(2) . . . . ?
C2 C19 C24 C27 0.1(4) . . . . ?
C3 N1 C9 C8 -1.4(3) . . . . ?
C3 N1 C9 C28 176.1(3) . . . . ?
C3 C2 C19 C20 -90.8(3) . . . . ?
C3 C2 C19 C24 88.1(3) . . . . ?
C3 C7 C8 C9 0.0(4) . . . . ?
C4 N2 C1 C2 -177.8(3) . . . . ?
C4 N2 C1 C6 0.1(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C10 C11 C12 179.7(3) . . . . ?
C4 C10 C11 C16 -1.9(4) . . . . ?
C4 C10 C15 C14 180.0(2) . . . . ?
C4 C10 C15 C18 0.9(4) . . . . ?
C5 C4 C10 C11 83.5(4) . . . . ?
C5 C4 C10 C15 -94.7(4) . . . . ?
C6 C1 C2 C3 -174.5(3) . . . . ?
C6 C1 C2 C19 6.5(4) . . . . ?
C7 C8 C9 N1 0.9(4) . . . . ?
C7 C8 C9 C28 -176.5(3) . . . . ?
C8 C9 C28 C29 -92.0(4) . . . . ?
C8 C9 C28 C33 86.4(4) . . . . ?
C9 N1 C3 C2 -178.4(3) . . . . ?
C9 N1 C3 C7 1.4(3) . . . . ?
C9 C28 C29 C30 179.4(3) . . . . ?
C9 C28 C29 C34 2.1(4) . . . . ?
C9 C28 C33 C32 -179.6(3) . . . . ?
C9 C28 C33 C36 -1.2(4) . . . . ?
C10 C4 C5 C6 179.7(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C10 C15 C14 1.8(4) . . . . ?
C11 C10 C15 C18 -177.3(3) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C11 C12 C13 C17 -179.7(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C13 C14 C15 C18 178.8(3) . . . . ?
C15 C10 C11 C12 -2.1(4) . . . . ?
C15 C10 C11 C16 176.3(3) . . . . ?
C16 C11 C12 C13 -177.4(3) . . . . ?
C17 C13 C14 C15 179.3(3) . . . . ?
C19 C2 C3 N1 175.0(3) . . . . ?
C19 C2 C3 C7 -4.8(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C20 C19 C24 C27 179.0(2) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C20 C21 C22 C26 179.5(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C19 0.5(4) . . . . ?
C22 C23 C24 C27 -179.0(3) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C24 C19 C20 C25 -179.6(3) . . . . ?
C25 C20 C21 C22 -179.9(3) . . . . ?
C26 C22 C23 C24 180.0(3) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C28 C33 C32 -1.2(4) . . . . ?
C29 C28 C33 C36 177.2(3) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C29 C30 C31 C35 179.9(3) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C31 C32 C33 C28 0.6(4) . . . . ?
C31 C32 C33 C36 -177.8(3) . . . . ?
C33 C28 C29 C30 1.1(4) . . . . ?
C33 C28 C29 C34 -176.3(3) . . . . ?
C34 C29 C30 C31 177.0(3) . . . . ?
C35 C31 C32 C33 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
