# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1049509'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 Al N'
_chemical_formula_weight         425.57

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0433(3)
_cell_length_b                   12.0138(6)
_cell_length_c                   25.6152(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.516(7)
_cell_angle_gamma                90.00
_cell_volume                     2463.75(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    18037
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9526
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18200
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4329
_reflns_number_gt                3654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0669P)²+0.5200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4329
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7970(2) 0.76956(13) 0.67602(7) 0.0264(4) Uani 1 1 d . . .
C2 C 0.8596(2) 0.74541(15) 0.72757(7) 0.0284(4) Uani 1 1 d . . .
H2A H 0.928(2) 0.8019(16) 0.7478(7) 0.035(5) Uiso 1 1 d . . .
C3 C 0.8264(2) 0.64514(15) 0.75187(7) 0.0300(4) Uani 1 1 d . . .
H3A H 0.873(2) 0.6326(15) 0.7884(7) 0.029(5) Uiso 1 1 d . . .
C4 C 0.7287(2) 0.56568(15) 0.72403(7) 0.0303(4) Uani 1 1 d . . .
H4A H 0.704(2) 0.4948(16) 0.7406(7) 0.033(5) Uiso 1 1 d . . .
C5 C 0.6642(2) 0.58634(15) 0.67288(7) 0.0289(4) Uani 1 1 d . . .
H5A H 0.597(2) 0.5311(16) 0.6545(7) 0.030(5) Uiso 1 1 d . . .
C6 C 0.6959(2) 0.68649(13) 0.64825(7) 0.0245(4) Uani 1 1 d . . .
C7 C 0.6269(2) 0.71447(14) 0.59331(7) 0.0262(4) Uani 1 1 d . . .
C8 C 0.5267(2) 0.63969(16) 0.56182(7) 0.0304(4) Uani 1 1 d . . .
H8A H 0.501(2) 0.5648(16) 0.5748(7) 0.035(5) Uiso 1 1 d . . .
C9 C 0.4577(2) 0.67166(17) 0.51258(8) 0.0346(5) Uani 1 1 d . . .
H9A H 0.390(2) 0.6191(16) 0.4916(8) 0.035(5) Uiso 1 1 d . . .
C10 C 0.4841(2) 0.77765(17) 0.49364(8) 0.0346(4) Uani 1 1 d . . .
H10A H 0.433(2) 0.8007(15) 0.4603(7) 0.026(5) Uiso 1 1 d . . .
C11 C 0.5900(2) 0.85036(16) 0.52379(7) 0.0311(4) Uani 1 1 d . . .
H11A H 0.613(2) 0.9249(15) 0.5092(7) 0.029(5) Uiso 1 1 d . . .
C12 C 0.6648(2) 0.82094(14) 0.57347(7) 0.0265(4) Uani 1 1 d . . .
Al1 Al 0.82822(6) 0.89127(4) 0.62585(2) 0.02518(17) Uani 1 1 d . . .
C13 C 0.8813(2) 1.05226(14) 0.62730(6) 0.0249(4) Uani 1 1 d . . .
C14 C 0.8089(2) 1.14881(14) 0.64788(7) 0.0247(4) Uani 1 1 d . . .
C15 C 0.8739(2) 1.25335(14) 0.63761(7) 0.0254(4) Uani 1 1 d . . .
H15A H 0.824(2) 1.3182(15) 0.6514(7) 0.023(4) Uiso 1 1 d . . .
C16 C 1.0095(2) 1.26856(13) 0.60766(6) 0.0249(4) Uani 1 1 d . . .
C17 C 1.0814(2) 1.17423(14) 0.58812(7) 0.0255(4) Uani 1 1 d . . .
H17A H 1.173(2) 1.1818(14) 0.5675(7) 0.026(5) Uiso 1 1 d . . .
C18 C 1.0178(2) 1.06885(14) 0.59774(7) 0.0256(4) Uani 1 1 d . . .
C19 C 0.6622(2) 1.13690(14) 0.68210(7) 0.0268(4) Uani 1 1 d . . .
C20 C 0.5166(2) 1.07557(18) 0.65119(8) 0.0351(5) Uani 1 1 d . . .
H20A H 0.547(3) 1.0000(18) 0.6416(8) 0.044(6) Uiso 1 1 d . . .
H20B H 0.419(2) 1.0696(15) 0.6738(8) 0.036(5) Uiso 1 1 d . . .
H20C H 0.477(3) 1.1142(19) 0.6188(10) 0.057(7) Uiso 1 1 d . . .
C21 C 0.7196(3) 1.07066(18) 0.73187(8) 0.0355(5) Uani 1 1 d . . .
H21A H 0.627(3) 1.0648(17) 0.7554(8) 0.045(6) Uiso 1 1 d . . .
H21B H 0.757(3) 0.9938(19) 0.7231(8) 0.046(6) Uiso 1 1 d . . .
H21C H 0.814(3) 1.1087(19) 0.7509(9) 0.057(7) Uiso 1 1 d . . .
C22 C 0.5962(3) 1.24942(17) 0.69962(10) 0.0406(5) Uani 1 1 d . . .
H22A H 0.502(3) 1.2364(16) 0.7212(8) 0.041(5) Uiso 1 1 d . . .
H22B H 0.553(3) 1.291(2) 0.6690(10) 0.059(7) Uiso 1 1 d . . .
H22C H 0.685(3) 1.2897(19) 0.7214(9) 0.049(6) Uiso 1 1 d . . .
C23 C 1.0703(2) 1.38727(13) 0.59728(7) 0.0257(4) Uani 1 1 d . . .
C24 C 0.9272(2) 1.45107(15) 0.56613(8) 0.0302(4) Uani 1 1 d . . .
H24A H 0.965(2) 1.5300(16) 0.5585(7) 0.035(5) Uiso 1 1 d . . .
H24B H 0.829(2) 1.4540(15) 0.5866(7) 0.033(5) Uiso 1 1 d . . .
H24C H 0.898(2) 1.4136(15) 0.5326(8) 0.034(5) Uiso 1 1 d . . .
C25 C 1.2203(2) 1.38781(16) 0.56489(8) 0.0307(4) Uani 1 1 d . . .
H25A H 1.256(2) 1.4644(16) 0.5584(7) 0.033(5) Uiso 1 1 d . . .
H25B H 1.313(3) 1.3492(17) 0.5823(8) 0.040(6) Uiso 1 1 d . . .
H25C H 1.196(2) 1.3526(16) 0.5303(8) 0.040(5) Uiso 1 1 d . . .
C26 C 1.1206(3) 1.44703(16) 0.64948(8) 0.0326(4) Uani 1 1 d . . .
H26A H 1.024(3) 1.4576(16) 0.6698(8) 0.037(5) Uiso 1 1 d . . .
H26B H 1.169(2) 1.5217(16) 0.6426(7) 0.030(5) Uiso 1 1 d . . .
H26C H 1.218(3) 1.4021(17) 0.6712(8) 0.047(6) Uiso 1 1 d . . .
C27 C 1.0941(2) 0.96772(14) 0.57332(7) 0.0296(4) Uani 1 1 d . . .
H27A H 1.046(2) 0.9542(15) 0.5365(8) 0.028(5) Uiso 1 1 d . . .
H27B H 1.217(2) 0.9757(15) 0.5707(7) 0.032(5) Uiso 1 1 d . . .
N1 N 1.06051(18) 0.86466(11) 0.60352(6) 0.0274(3) Uani 1 1 d . . .
C28 C 1.0762(3) 0.76370(15) 0.57080(9) 0.0351(5) Uani 1 1 d . . .
H28A H 0.997(2) 0.7687(16) 0.5382(8) 0.038(5) Uiso 1 1 d . . .
H28B H 1.185(3) 0.7577(17) 0.5601(8) 0.046(6) Uiso 1 1 d . . .
H28C H 1.048(2) 0.6957(17) 0.5929(8) 0.036(5) Uiso 1 1 d . . .
C29 C 1.1828(2) 0.85669(17) 0.65078(8) 0.0335(4) Uani 1 1 d . . .
H29A H 1.174(2) 0.9225(17) 0.6731(8) 0.039(5) Uiso 1 1 d . . .
H29B H 1.156(2) 0.7902(17) 0.6718(8) 0.038(5) Uiso 1 1 d . . .
H29C H 1.301(3) 0.8520(17) 0.6404(8) 0.049(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(2) . ?
C1 C6 1.432(2) . ?
C1 Al1 1.9784(17) . ?
C2 C3 1.394(2) . ?
C3 C4 1.389(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.394(2) . ?
C6 C7 1.501(2) . ?
C7 C8 1.408(2) . ?
C7 C12 1.420(2) . ?
C8 C9 1.383(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.400(3) . ?
C11 C12 1.400(3) . ?
C12 Al1 1.9754(18) . ?
Al1 C13 1.9802(18) . ?
Al1 N1 2.0312(15) . ?
C13 C18 1.407(2) . ?
C13 C14 1.422(2) . ?
C14 C15 1.395(2) . ?
C14 C19 1.543(2) . ?
C15 C16 1.404(2) . ?
C16 C17 1.387(2) . ?
C16 C23 1.539(2) . ?
C17 C18 1.396(2) . ?
C18 C27 1.523(2) . ?
C19 C22 1.535(3) . ?
C19 C21 1.536(3) . ?
C19 C20 1.537(3) . ?
C23 C25 1.529(2) . ?
C23 C26 1.537(3) . ?
C23 C24 1.540(2) . ?
C27 N1 1.498(2) . ?
N1 C28 1.487(2) . ?
N1 C29 1.488(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.40(15) . . ?
C2 C1 Al1 135.27(13) . . ?
C6 C1 Al1 107.08(12) . . ?
C3 C2 C1 122.30(17) . . ?
C4 C3 C2 119.21(18) . . ?
C5 C4 C3 120.32(17) . . ?
C4 C5 C6 121.00(17) . . ?
C5 C6 C1 119.78(16) . . ?
C5 C6 C7 123.42(15) . . ?
C1 C6 C7 116.80(14) . . ?
C8 C7 C12 120.04(16) . . ?
C8 C7 C6 122.28(16) . . ?
C12 C7 C6 117.68(15) . . ?
C9 C8 C7 120.18(18) . . ?
C8 C9 C10 120.86(18) . . ?
C9 C10 C11 119.05(18) . . ?
C10 C11 C12 122.00(18) . . ?
C11 C12 C7 117.66(16) . . ?
C11 C12 Al1 135.19(14) . . ?
C7 C12 Al1 107.09(12) . . ?
C12 Al1 C1 90.42(7) . . ?
C12 Al1 C13 123.95(7) . . ?
C1 Al1 C13 138.61(7) . . ?
C12 Al1 N1 108.14(7) . . ?
C1 Al1 N1 104.14(7) . . ?
C13 Al1 N1 87.52(7) . . ?
C18 C13 C14 116.90(15) . . ?
C18 C13 Al1 107.83(12) . . ?
C14 C13 Al1 135.14(13) . . ?
C15 C14 C13 119.37(15) . . ?
C15 C14 C19 120.77(15) . . ?
C13 C14 C19 119.85(14) . . ?
C14 C15 C16 123.02(15) . . ?
C17 C16 C15 117.59(15) . . ?
C17 C16 C23 122.98(15) . . ?
C15 C16 C23 119.42(14) . . ?
C16 C17 C18 120.32(16) . . ?
C17 C18 C13 122.79(15) . . ?
C17 C18 C27 118.82(15) . . ?
C13 C18 C27 118.33(14) . . ?
C22 C19 C21 107.37(16) . . ?
C22 C19 C20 107.76(17) . . ?
C21 C19 C20 109.43(16) . . ?
C22 C19 C14 112.91(14) . . ?
C21 C19 C14 109.52(14) . . ?
C20 C19 C14 109.77(14) . . ?
C25 C23 C26 108.36(15) . . ?
C25 C23 C16 112.22(14) . . ?
C26 C23 C16 110.11(14) . . ?
C25 C23 C24 107.83(15) . . ?
C26 C23 C24 109.82(15) . . ?
C16 C23 C24 108.46(14) . . ?
N1 C27 C18 110.33(14) . . ?
C28 N1 C29 108.71(15) . . ?
C28 N1 C27 110.73(14) . . ?
C29 N1 C27 109.59(14) . . ?
C28 N1 Al1 114.67(12) . . ?
C29 N1 Al1 109.58(11) . . ?
C27 N1 Al1 103.41(10) . . ?

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
C6 C1 C2 C3 -0.2(3) . . . . ?
Al1 C1 C2 C3 -173.55(14) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C7 -178.82(15) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
Al1 C1 C6 C5 175.00(13) . . . . ?
C2 C1 C6 C7 178.87(14) . . . . ?
Al1 C1 C6 C7 -5.98(17) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C1 C6 C7 C8 179.63(15) . . . . ?
C5 C6 C7 C12 178.09(15) . . . . ?
C1 C6 C7 C12 -0.9(2) . . . . ?
C12 C7 C8 C9 -3.4(3) . . . . ?
C6 C7 C8 C9 176.13(15) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 3.8(3) . . . . ?
C9 C10 C11 C12 -2.6(3) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C10 C11 C12 Al1 175.38(14) . . . . ?
C8 C7 C12 C11 4.4(2) . . . . ?
C6 C7 C12 C11 -175.15(15) . . . . ?
C8 C7 C12 Al1 -173.26(13) . . . . ?
C6 C7 C12 Al1 7.24(17) . . . . ?
C11 C12 Al1 C1 174.43(18) . . . . ?
C7 C12 Al1 C1 -8.57(12) . . . . ?
C11 C12 Al1 C13 19.0(2) . . . . ?
C7 C12 Al1 C13 -164.00(10) . . . . ?
C11 C12 Al1 N1 -80.53(18) . . . . ?
C7 C12 Al1 N1 96.47(11) . . . . ?
C2 C1 Al1 C12 -178.00(18) . . . . ?
C6 C1 Al1 C12 8.13(12) . . . . ?
C2 C1 Al1 C13 -29.4(2) . . . . ?
C6 C1 Al1 C13 156.69(11) . . . . ?
C2 C1 Al1 N1 73.16(18) . . . . ?
C6 C1 Al1 N1 -100.71(12) . . . . ?
C12 Al1 C13 C18 -91.95(14) . . . . ?
C1 Al1 C13 C18 127.02(13) . . . . ?
N1 Al1 C13 C18 18.33(12) . . . . ?
C12 Al1 C13 C14 83.69(19) . . . . ?
C1 Al1 C13 C14 -57.3(2) . . . . ?
N1 Al1 C13 C14 -166.03(18) . . . . ?
C18 C13 C14 C15 0.7(2) . . . . ?
Al1 C13 C14 C15 -174.67(14) . . . . ?
C18 C13 C14 C19 -178.15(16) . . . . ?
Al1 C13 C14 C19 6.5(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C19 C14 C15 C16 178.61(16) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C14 C15 C16 C23 178.60(16) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C23 C16 C17 C18 -178.30(16) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C16 C17 C18 C27 176.90(16) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
Al1 C13 C18 C17 176.15(14) . . . . ?
C14 C13 C18 C27 -177.69(15) . . . . ?
Al1 C13 C18 C27 -1.1(2) . . . . ?
C15 C14 C19 C22 2.9(2) . . . . ?
C13 C14 C19 C22 -178.30(17) . . . . ?
C15 C14 C19 C21 -116.69(18) . . . . ?
C13 C14 C19 C21 62.1(2) . . . . ?
C15 C14 C19 C20 123.14(18) . . . . ?
C13 C14 C19 C20 -58.1(2) . . . . ?
C17 C16 C23 C25 -1.8(2) . . . . ?
C15 C16 C23 C25 179.06(16) . . . . ?
C17 C16 C23 C26 -122.60(18) . . . . ?
C15 C16 C23 C26 58.3(2) . . . . ?
C17 C16 C23 C24 117.20(18) . . . . ?
C15 C16 C23 C24 -61.9(2) . . . . ?
C17 C18 C27 N1 157.75(16) . . . . ?
C13 C18 C27 N1 -24.9(2) . . . . ?
C18 C27 N1 C28 159.07(16) . . . . ?
C18 C27 N1 C29 -81.00(18) . . . . ?
C18 C27 N1 Al1 35.77(16) . . . . ?
C12 Al1 N1 C28 -26.20(14) . . . . ?
C1 Al1 N1 C28 68.99(14) . . . . ?
C13 Al1 N1 C28 -151.24(13) . . . . ?
C12 Al1 N1 C29 -148.76(12) . . . . ?
C1 Al1 N1 C29 -53.56(12) . . . . ?
C13 Al1 N1 C29 86.21(12) . . . . ?
C12 Al1 N1 C27 94.47(12) . . . . ?
C1 Al1 N1 C27 -170.34(11) . . . . ?
C13 Al1 N1 C27 -30.57(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1049510'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 B N'
_chemical_formula_weight         409.40

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1338(11)
_cell_length_b                   11.6890(15)
_cell_length_c                   13.3458(18)
_cell_angle_alpha                107.085(8)
_cell_angle_beta                 95.758(7)
_cell_angle_gamma                92.208(7)
_cell_volume                     1203.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9221
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8229
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4173
_reflns_number_gt                3343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4173
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.21014(18) -0.16722(14) 0.29705(13) 0.0301(4) Uani 1 1 d . . .
C2 C -0.1501(2) -0.16274(15) 0.40017(14) 0.0336(4) Uani 1 1 d . . .
H2A H -0.065(2) -0.0980(15) 0.4428(14) 0.033(4) Uiso 1 1 d . . .
C3 C -0.2100(2) -0.24460(16) 0.44775(15) 0.0381(4) Uani 1 1 d . . .
H3A H -0.162(2) -0.2414(16) 0.5201(16) 0.043(5) Uiso 1 1 d . . .
C4 C -0.3318(2) -0.33374(16) 0.39201(15) 0.0391(4) Uani 1 1 d . . .
H4A H -0.376(2) -0.3946(18) 0.4252(16) 0.050(5) Uiso 1 1 d . . .
C5 C -0.3948(2) -0.34082(15) 0.29002(15) 0.0362(4) Uani 1 1 d . . .
H5A H -0.479(2) -0.4056(15) 0.2480(14) 0.033(4) Uiso 1 1 d . . .
C6 C -0.33535(18) -0.25823(14) 0.24263(13) 0.0311(4) Uani 1 1 d . . .
C7 C -0.39362(18) -0.24658(14) 0.13764(13) 0.0310(4) Uani 1 1 d . . .
C8 C -0.5208(2) -0.31448(16) 0.06349(14) 0.0366(4) Uani 1 1 d . . .
H8A H -0.578(2) -0.3878(17) 0.0729(14) 0.041(5) Uiso 1 1 d . . .
C9 C -0.5675(2) -0.28134(17) -0.02661(15) 0.0408(5) Uani 1 1 d . . .
H9A H -0.657(2) -0.3326(17) -0.0824(16) 0.046(5) Uiso 1 1 d . . .
C10 C -0.4889(2) -0.18156(17) -0.04222(15) 0.0393(4) Uani 1 1 d . . .
H10A H -0.526(2) -0.1558(17) -0.1047(17) 0.048(5) Uiso 1 1 d . . .
C11 C -0.35850(19) -0.11570(16) 0.03051(13) 0.0337(4) Uani 1 1 d . . .
H11A H -0.300(2) -0.0443(16) 0.0204(14) 0.038(5) Uiso 1 1 d . . .
C12 C -0.30668(18) -0.14816(14) 0.12071(13) 0.0301(4) Uani 1 1 d . . .
B1 B -0.1624(2) -0.09105(16) 0.21832(15) 0.0301(4) Uani 1 1 d . . .
C13 C -0.11738(18) 0.05321(14) 0.24668(13) 0.0293(4) Uani 1 1 d . . .
C14 C -0.18896(18) 0.15869(14) 0.30315(13) 0.0290(4) Uani 1 1 d . . .
C15 C -0.11412(19) 0.27026(15) 0.30667(13) 0.0312(4) Uani 1 1 d . . .
H15A H -0.1655(19) 0.3440(15) 0.3461(13) 0.028(4) Uiso 1 1 d . . .
C16 C 0.02198(19) 0.28566(14) 0.25477(13) 0.0313(4) Uani 1 1 d . . .
C17 C 0.08842(19) 0.18238(14) 0.19660(13) 0.0310(4) Uani 1 1 d . . .
H17A H 0.184(2) 0.1866(15) 0.1586(14) 0.033(4) Uiso 1 1 d . . .
C18 C 0.01764(18) 0.07073(14) 0.19335(13) 0.0304(4) Uani 1 1 d . . .
C19 C -0.34296(19) 0.15940(14) 0.36325(13) 0.0318(4) Uani 1 1 d . . .
C20 C -0.4710(2) 0.05491(16) 0.30630(16) 0.0362(4) Uani 1 1 d . . .
H20A H -0.431(2) -0.0257(16) 0.3027(14) 0.034(4) Uiso 1 1 d . . .
H20B H -0.572(2) 0.0627(16) 0.3488(15) 0.041(5) Uiso 1 1 d . . .
H20C H -0.508(3) 0.0537(19) 0.2323(19) 0.056(6) Uiso 1 1 d . . .
C21 C -0.4337(2) 0.27504(17) 0.37453(16) 0.0365(4) Uani 1 1 d . . .
H21A H -0.545(2) 0.2646(16) 0.3994(15) 0.042(5) Uiso 1 1 d . . .
H21B H -0.455(2) 0.2907(15) 0.3047(16) 0.036(5) Uiso 1 1 d . . .
H21C H -0.371(2) 0.3499(16) 0.4234(15) 0.036(5) Uiso 1 1 d . . .
C22 C -0.2874(2) 0.15138(17) 0.47427(14) 0.0355(4) Uani 1 1 d . . .
H22A H -0.237(2) 0.0761(17) 0.4721(15) 0.041(5) Uiso 1 1 d . . .
H22B H -0.203(2) 0.2175(17) 0.5139(15) 0.037(5) Uiso 1 1 d . . .
H22C H -0.385(2) 0.1561(16) 0.5171(15) 0.043(5) Uiso 1 1 d . . .
C23 C 0.09250(19) 0.41305(14) 0.26479(14) 0.0334(4) Uani 1 1 d . . .
C24 C -0.0456(3) 0.4833(2) 0.2288(2) 0.0566(6) Uani 1 1 d . . .
H24A H -0.145(3) 0.483(2) 0.2672(19) 0.075(7) Uiso 1 1 d . . .
H24B H -0.084(4) 0.447(3) 0.140(3) 0.108(10) Uiso 1 1 d . . .
H24C H -0.003(3) 0.570(2) 0.2437(18) 0.067(6) Uiso 1 1 d . . .
C25 C 0.1630(3) 0.47622(19) 0.37858(17) 0.0513(5) Uani 1 1 d . . .
H25A H 0.066(3) 0.482(2) 0.427(2) 0.077(7) Uiso 1 1 d . . .
H25B H 0.209(2) 0.562(2) 0.3879(17) 0.056(6) Uiso 1 1 d . . .
H25C H 0.257(3) 0.428(2) 0.398(2) 0.081(8) Uiso 1 1 d . . .
C26 C 0.2316(2) 0.41253(18) 0.19501(17) 0.0436(5) Uani 1 1 d . . .
H26A H 0.336(3) 0.371(2) 0.2189(19) 0.064(6) Uiso 1 1 d . . .
H26B H 0.197(3) 0.3683(19) 0.1183(19) 0.055(6) Uiso 1 1 d . . .
H26C H 0.272(2) 0.500(2) 0.2019(18) 0.062(6) Uiso 1 1 d . . .
C27 C 0.0769(2) -0.04494(15) 0.12774(15) 0.0337(4) Uani 1 1 d . . .
H27A H 0.020(2) -0.0715(15) 0.0558(15) 0.032(4) Uiso 1 1 d . . .
H27B H 0.200(2) -0.0459(14) 0.1242(13) 0.028(4) Uiso 1 1 d . . .
N1 N 0.02234(15) -0.13805(11) 0.17597(11) 0.0303(3) Uani 1 1 d . . .
C28 C 0.0121(2) -0.25960(15) 0.09896(15) 0.0350(4) Uani 1 1 d . . .
H28A H -0.038(2) -0.3186(17) 0.1280(15) 0.043(5) Uiso 1 1 d . . .
H28B H -0.061(2) -0.2607(16) 0.0329(16) 0.041(5) Uiso 1 1 d . . .
H28C H 0.126(2) -0.2816(16) 0.0818(15) 0.047(5) Uiso 1 1 d . . .
C29 C 0.1482(2) -0.13546(17) 0.26666(15) 0.0346(4) Uani 1 1 d . . .
H29A H 0.256(2) -0.1462(14) 0.2432(13) 0.028(4) Uiso 1 1 d . . .
H29B H 0.1113(19) -0.1980(15) 0.2975(13) 0.030(4) Uiso 1 1 d . . .
H29C H 0.1513(19) -0.0574(17) 0.3134(14) 0.033(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(2) . ?
C1 C6 1.418(2) . ?
C1 B1 1.629(2) . ?
C2 C3 1.393(2) . ?
C3 C4 1.392(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.397(2) . ?
C6 C7 1.480(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.413(2) . ?
C8 C9 1.391(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.396(2) . ?
C12 B1 1.625(2) . ?
B1 C13 1.634(2) . ?
B1 N1 1.712(2) . ?
C13 C18 1.407(2) . ?
C13 C14 1.423(2) . ?
C14 C15 1.404(2) . ?
C14 C19 1.553(2) . ?
C15 C16 1.396(2) . ?
C16 C17 1.391(2) . ?
C16 C23 1.538(2) . ?
C17 C18 1.393(2) . ?
C18 C27 1.506(2) . ?
C19 C20 1.534(2) . ?
C19 C22 1.536(2) . ?
C19 C21 1.541(2) . ?
C23 C25 1.521(3) . ?
C23 C26 1.535(2) . ?
C23 C24 1.536(3) . ?
C27 N1 1.493(2) . ?
N1 C28 1.482(2) . ?
N1 C29 1.497(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.41(14) . . ?
C2 C1 B1 133.68(14) . . ?
C6 C1 B1 108.85(14) . . ?
C3 C2 C1 121.52(15) . . ?
C4 C3 C2 119.79(17) . . ?
C5 C4 C3 120.41(16) . . ?
C4 C5 C6 119.73(16) . . ?
C5 C6 C1 121.13(16) . . ?
C5 C6 C7 127.70(15) . . ?
C1 C6 C7 111.08(14) . . ?
C8 C7 C12 121.31(16) . . ?
C8 C7 C6 128.28(15) . . ?
C12 C7 C6 110.33(14) . . ?
C9 C8 C7 119.26(17) . . ?
C10 C9 C8 120.26(17) . . ?
C9 C10 C11 120.43(18) . . ?
C12 C11 C10 120.61(16) . . ?
C11 C12 C7 118.01(15) . . ?
C11 C12 B1 132.33(15) . . ?
C7 C12 B1 109.63(14) . . ?
C12 B1 C1 99.36(12) . . ?
C12 B1 C13 115.67(14) . . ?
C1 B1 C13 128.41(14) . . ?
C12 B1 N1 107.53(12) . . ?
C1 B1 N1 106.75(12) . . ?
C13 B1 N1 97.71(11) . . ?
C18 C13 C14 116.17(14) . . ?
C18 C13 B1 108.19(13) . . ?
C14 C13 B1 135.41(13) . . ?
C15 C14 C13 118.08(14) . . ?
C15 C14 C19 117.36(14) . . ?
C13 C14 C19 124.55(13) . . ?
C16 C15 C14 124.72(15) . . ?
C17 C16 C15 117.12(15) . . ?
C17 C16 C23 123.18(14) . . ?
C15 C16 C23 119.70(15) . . ?
C16 C17 C18 119.11(15) . . ?
C17 C18 C13 124.69(15) . . ?
C17 C18 C27 122.21(14) . . ?
C13 C18 C27 113.07(13) . . ?
C20 C19 C22 108.93(14) . . ?
C20 C19 C21 106.27(14) . . ?
C22 C19 C21 108.34(14) . . ?
C20 C19 C14 112.31(13) . . ?
C22 C19 C14 109.24(12) . . ?
C21 C19 C14 111.62(13) . . ?
C25 C23 C26 107.86(15) . . ?
C25 C23 C24 110.46(18) . . ?
C26 C23 C24 107.02(17) . . ?
C25 C23 C16 109.84(15) . . ?
C26 C23 C16 112.32(14) . . ?
C24 C23 C16 109.30(14) . . ?
N1 C27 C18 105.39(13) . . ?
C28 N1 C27 111.02(13) . . ?
C28 N1 C29 108.00(13) . . ?
C27 N1 C29 108.37(13) . . ?
C28 N1 B1 114.83(12) . . ?
C27 N1 B1 103.09(11) . . ?
C29 N1 B1 111.35(12) . . ?

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
C6 C1 C2 C3 0.3(2) . . . . ?
B1 C1 C2 C3 -176.78(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 C7 -176.01(15) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
B1 C1 C6 C5 177.10(14) . . . . ?
C2 C1 C6 C7 176.30(13) . . . . ?
B1 C1 C6 C7 -5.93(17) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C1 C6 C7 C8 -176.24(15) . . . . ?
C5 C6 C7 C12 177.22(15) . . . . ?
C1 C6 C7 C12 0.50(18) . . . . ?
C12 C7 C8 C9 -2.8(2) . . . . ?
C6 C7 C8 C9 173.59(15) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C10 C11 C12 C7 -2.1(2) . . . . ?
C10 C11 C12 B1 -179.84(15) . . . . ?
C8 C7 C12 C11 4.0(2) . . . . ?
C6 C7 C12 C11 -173.00(13) . . . . ?
C8 C7 C12 B1 -177.79(14) . . . . ?
C6 C7 C12 B1 5.21(17) . . . . ?
C11 C12 B1 C1 169.90(16) . . . . ?
C7 C12 B1 C1 -7.96(15) . . . . ?
C11 C12 B1 C13 28.8(2) . . . . ?
C7 C12 B1 C13 -149.01(13) . . . . ?
C11 C12 B1 N1 -79.1(2) . . . . ?
C7 C12 B1 N1 103.05(14) . . . . ?
C2 C1 B1 C12 -174.57(17) . . . . ?
C6 C1 B1 C12 8.17(15) . . . . ?
C2 C1 B1 C13 -40.9(3) . . . . ?
C6 C1 B1 C13 141.88(16) . . . . ?
C2 C1 B1 N1 73.8(2) . . . . ?
C6 C1 B1 N1 -103.44(14) . . . . ?
C12 B1 C13 C18 -94.49(16) . . . . ?
C1 B1 C13 C18 137.83(16) . . . . ?
N1 B1 C13 C18 19.24(16) . . . . ?
C12 B1 C13 C14 79.6(2) . . . . ?
C1 B1 C13 C14 -48.1(3) . . . . ?
N1 B1 C13 C14 -166.72(17) . . . . ?
C18 C13 C14 C15 -3.9(2) . . . . ?
B1 C13 C14 C15 -177.57(17) . . . . ?
C18 C13 C14 C19 177.30(14) . . . . ?
B1 C13 C14 C19 3.6(3) . . . . ?
C13 C14 C15 C16 2.9(3) . . . . ?
C19 C14 C15 C16 -178.14(14) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C14 C15 C16 C23 179.90(15) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C23 C16 C17 C18 179.05(15) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
C16 C17 C18 C27 176.81(15) . . . . ?
C14 C13 C18 C17 3.1(2) . . . . ?
B1 C13 C18 C17 178.48(15) . . . . ?
C14 C13 C18 C27 -174.89(14) . . . . ?
B1 C13 C18 C27 0.45(19) . . . . ?
C15 C14 C19 C20 144.87(16) . . . . ?
C13 C14 C19 C20 -36.3(2) . . . . ?
C15 C14 C19 C22 -94.15(17) . . . . ?
C13 C14 C19 C22 84.69(18) . . . . ?
C15 C14 C19 C21 25.6(2) . . . . ?
C13 C14 C19 C21 -155.53(16) . . . . ?
C17 C16 C23 C25 -114.34(19) . . . . ?
C15 C16 C23 C25 64.9(2) . . . . ?
C17 C16 C23 C26 5.7(2) . . . . ?
C15 C16 C23 C26 -175.03(15) . . . . ?
C17 C16 C23 C24 124.32(19) . . . . ?
C15 C16 C23 C24 -56.4(2) . . . . ?
C17 C18 C27 N1 158.29(15) . . . . ?
C13 C18 C27 N1 -23.64(19) . . . . ?
C18 C27 N1 C28 157.75(13) . . . . ?
C18 C27 N1 C29 -83.79(15) . . . . ?
C18 C27 N1 B1 34.31(16) . . . . ?
C12 B1 N1 C28 -33.15(17) . . . . ?
C1 B1 N1 C28 72.70(16) . . . . ?
C13 B1 N1 C28 -153.24(13) . . . . ?
C12 B1 N1 C27 87.73(15) . . . . ?
C1 B1 N1 C27 -166.42(13) . . . . ?
C13 B1 N1 C27 -32.35(15) . . . . ?
C12 B1 N1 C29 -156.28(13) . . . . ?
C1 B1 N1 C29 -50.42(16) . . . . ?
C13 B1 N1 C29 83.64(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1049511'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 Ga N'
_chemical_formula_weight         468.31

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0444(3)
_cell_length_b                   11.9945(4)
_cell_length_c                   25.5765(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.569(7)
_cell_angle_gamma                90.00
_cell_volume                     2456.19(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    16324
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_T_max  0.7268
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22122
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5611
_reflns_number_gt                4473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0188P)²+2.9933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5611
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7066(3) 0.2693(2) 0.82375(9) 0.0180(5) Uani 1 1 d . . .
C2 C 0.6407(3) 0.2466(2) 0.77204(10) 0.0206(5) Uani 1 1 d . . .
H2A H 0.578(3) 0.306(2) 0.7526(10) 0.025(7) Uiso 1 1 d . . .
C3 C 0.6714(3) 0.1463(2) 0.74765(10) 0.0220(6) Uani 1 1 d . . .
H3A H 0.631(3) 0.133(2) 0.7121(10) 0.018(7) Uiso 1 1 d . . .
C4 C 0.7671(3) 0.0659(2) 0.77490(11) 0.0230(6) Uani 1 1 d . . .
H4A H 0.790(3) 0.003(3) 0.7607(11) 0.028(8) Uiso 1 1 d . . .
C5 C 0.8337(3) 0.0850(2) 0.82636(10) 0.0206(5) Uani 1 1 d . . .
H5A H 0.8982 0.0304 0.8444 0.025 Uiso 1 1 calc R . .
C6 C 0.8043(3) 0.1856(2) 0.85107(9) 0.0175(5) Uani 1 1 d . . .
C7 C 0.8743(3) 0.2124(2) 0.90620(9) 0.0177(5) Uani 1 1 d . . .
C8 C 0.9734(3) 0.1370(2) 0.93752(10) 0.0226(6) Uani 1 1 d . . .
H8A H 0.996(3) 0.064(3) 0.9258(11) 0.028(8) Uiso 1 1 d . . .
C9 C 1.0426(3) 0.1687(3) 0.98702(11) 0.0266(6) Uani 1 1 d . . .
H9A H 1.109(3) 0.116(2) 1.0094(11) 0.024(7) Uiso 1 1 d . . .
C10 C 1.0161(3) 0.2751(3) 1.00588(10) 0.0265(6) Uani 1 1 d . . .
H10A H 1.067(3) 0.298(2) 1.0371(12) 0.032(8) Uiso 1 1 d . . .
C11 C 0.9130(3) 0.3487(3) 0.97562(10) 0.0239(6) Uani 1 1 d . . .
H11A H 0.893(3) 0.418(2) 0.9898(10) 0.016(7) Uiso 1 1 d . . .
C12 C 0.8388(3) 0.3184(2) 0.92596(10) 0.0201(5) Uani 1 1 d . . .
Ga1 Ga 0.67964(3) 0.39328(2) 0.873088(10) 0.01779(9) Uani 1 1 d . . .
C13 C 0.6201(3) 0.5529(2) 0.87295(9) 0.0180(5) Uani 1 1 d . . .
C14 C 0.6927(3) 0.6489(2) 0.85212(9) 0.0177(5) Uani 1 1 d . . .
C15 C 0.6265(3) 0.7531(2) 0.86239(9) 0.0176(5) Uani 1 1 d . . .
H15A H 0.673(3) 0.815(2) 0.8488(9) 0.008(6) Uiso 1 1 d . . .
C16 C 0.4907(3) 0.7687(2) 0.89217(9) 0.0174(5) Uani 1 1 d . . .
C17 C 0.4194(3) 0.6738(2) 0.91161(10) 0.0186(5) Uani 1 1 d . . .
H17A H 0.327(4) 0.681(3) 0.9308(11) 0.034(8) Uiso 1 1 d . . .
C18 C 0.4837(3) 0.5683(2) 0.90236(9) 0.0181(5) Uani 1 1 d . . .
C19 C 0.8400(3) 0.6371(2) 0.81806(10) 0.0201(5) Uani 1 1 d . . .
C20 C 0.9869(3) 0.5780(2) 0.84922(10) 0.0259(6) Uani 1 1 d . . .
H20A H 1.0208 0.6199 0.8804 0.039 Uiso 1 1 calc R . .
H20B H 1.0787 0.5727 0.8280 0.039 Uiso 1 1 calc R . .
H20C H 0.9532 0.5046 0.8587 0.039 Uiso 1 1 calc R . .
C21 C 0.7838(3) 0.5697(2) 0.76846(10) 0.0260(6) Uani 1 1 d . . .
H21A H 0.8746 0.5642 0.7468 0.039 Uiso 1 1 calc R . .
H21B H 0.6910 0.6064 0.7492 0.039 Uiso 1 1 calc R . .
H21C H 0.7508 0.4963 0.7783 0.039 Uiso 1 1 calc R . .
C22 C 0.9033(3) 0.7502(2) 0.80015(12) 0.0306(7) Uani 1 1 d . . .
H22A H 0.8139 0.7888 0.7801 0.046 Uiso 1 1 calc R . .
H22B H 0.9934 0.7386 0.7787 0.046 Uiso 1 1 calc R . .
H22C H 0.9420 0.7938 0.8304 0.046 Uiso 1 1 calc R . .
C23 C 0.4299(3) 0.8864(2) 0.90270(9) 0.0188(5) Uani 1 1 d . . .
C24 C 0.5726(3) 0.9506(2) 0.93403(11) 0.0223(6) Uani 1 1 d . . .
H24A H 0.670(3) 0.957(2) 0.9143(11) 0.023(7) Uiso 1 1 d . . .
H24B H 0.605(3) 0.915(2) 0.9667(10) 0.017(7) Uiso 1 1 d . . .
H24C H 0.538(4) 1.028(3) 0.9410(12) 0.036(8) Uiso 1 1 d . . .
C25 C 0.2794(3) 0.8863(3) 0.93500(11) 0.0241(6) Uani 1 1 d . . .
H25A H 0.306(3) 0.848(2) 0.9694(11) 0.022(7) Uiso 1 1 d . . .
H25B H 0.184(3) 0.846(2) 0.9165(10) 0.023(7) Uiso 1 1 d . . .
H25C H 0.252(3) 0.958(3) 0.9410(11) 0.029(8) Uiso 1 1 d . . .
C26 C 0.3797(4) 0.9467(3) 0.85061(11) 0.0253(6) Uani 1 1 d . . .
H26A H 0.291(3) 0.904(2) 0.8306(11) 0.028(8) Uiso 1 1 d . . .
H26B H 0.478(4) 0.956(3) 0.8288(12) 0.037(8) Uiso 1 1 d . . .
H26C H 0.337(3) 1.019(3) 0.8564(11) 0.027(8) Uiso 1 1 d . . .
C27 C 0.4085(3) 0.4669(2) 0.92705(11) 0.0214(6) Uani 1 1 d . . .
H27A H 0.460(3) 0.455(2) 0.9630(11) 0.029(8) Uiso 1 1 d . . .
H27B H 0.290(4) 0.477(2) 0.9292(11) 0.030(8) Uiso 1 1 d . . .
N1 N 0.4397(3) 0.36472(18) 0.89702(8) 0.0198(5) Uani 1 1 d . . .
C28 C 0.4262(4) 0.2635(3) 0.92967(12) 0.0275(6) Uani 1 1 d . . .
H28A H 0.510(3) 0.267(2) 0.9604(11) 0.024(7) Uiso 1 1 d . . .
H28B H 0.454(3) 0.198(3) 0.9081(11) 0.029(8) Uiso 1 1 d . . .
H28C H 0.313(4) 0.260(3) 0.9405(12) 0.047(10) Uiso 1 1 d . . .
C29 C 0.3164(3) 0.3560(3) 0.84998(11) 0.0260(6) Uani 1 1 d . . .
H29A H 0.325(3) 0.426(3) 0.8293(11) 0.027(8) Uiso 1 1 d . . .
H29B H 0.345(3) 0.290(2) 0.8286(10) 0.023(7) Uiso 1 1 d . . .
H29C H 0.204(4) 0.348(3) 0.8606(12) 0.040(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(3) . ?
C1 C6 1.417(3) . ?
C1 Ga1 1.976(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.502(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.408(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.397(3) . ?
C12 Ga1 1.985(2) . ?
Ga1 C13 1.974(3) . ?
Ga1 N1 2.109(2) . ?
C13 C18 1.401(3) . ?
C13 C14 1.418(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.543(3) . ?
C15 C16 1.404(3) . ?
C16 C17 1.388(4) . ?
C16 C23 1.527(3) . ?
C17 C18 1.396(4) . ?
C18 C27 1.523(4) . ?
C19 C20 1.534(3) . ?
C19 C22 1.534(4) . ?
C19 C21 1.535(4) . ?
C23 C25 1.530(4) . ?
C23 C26 1.535(4) . ?
C23 C24 1.541(3) . ?
C27 N1 1.480(3) . ?
N1 C28 1.483(3) . ?
N1 C29 1.487(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.9(2) . . ?
C2 C1 Ga1 133.90(19) . . ?
C6 C1 Ga1 107.96(17) . . ?
C3 C2 C1 121.6(2) . . ?
C4 C3 C2 119.6(2) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 C6 120.4(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C7 123.2(2) . . ?
C1 C6 C7 116.8(2) . . ?
C8 C7 C12 120.0(2) . . ?
C8 C7 C6 122.5(2) . . ?
C12 C7 C6 117.4(2) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 C10 120.6(3) . . ?
C9 C10 C11 119.5(3) . . ?
C10 C11 C12 121.3(3) . . ?
C11 C12 C7 118.5(2) . . ?
C11 C12 Ga1 133.8(2) . . ?
C7 C12 Ga1 107.67(17) . . ?
C13 Ga1 C1 140.41(10) . . ?
C13 Ga1 C12 125.49(10) . . ?
C1 Ga1 C12 89.50(10) . . ?
C13 Ga1 N1 85.94(9) . . ?
C1 Ga1 N1 102.92(9) . . ?
C12 Ga1 N1 106.09(9) . . ?
C18 C13 C14 117.9(2) . . ?
C18 C13 Ga1 109.26(18) . . ?
C14 C13 Ga1 132.78(19) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 C19 121.1(2) . . ?
C13 C14 C19 120.3(2) . . ?
C14 C15 C16 123.7(2) . . ?
C17 C16 C15 117.1(2) . . ?
C17 C16 C23 123.0(2) . . ?
C15 C16 C23 119.9(2) . . ?
C16 C17 C18 120.7(2) . . ?
C17 C18 C13 122.2(2) . . ?
C17 C18 C27 119.1(2) . . ?
C13 C18 C27 118.7(2) . . ?
C20 C19 C22 107.6(2) . . ?
C20 C19 C21 109.6(2) . . ?
C22 C19 C21 107.4(2) . . ?
C20 C19 C14 110.1(2) . . ?
C22 C19 C14 112.5(2) . . ?
C21 C19 C14 109.5(2) . . ?
C16 C23 C25 112.2(2) . . ?
C16 C23 C26 110.1(2) . . ?
C25 C23 C26 108.3(2) . . ?
C16 C23 C24 108.5(2) . . ?
C25 C23 C24 108.0(2) . . ?
C26 C23 C24 109.7(2) . . ?
N1 C27 C18 110.6(2) . . ?
C27 N1 C28 111.1(2) . . ?
C27 N1 C29 110.2(2) . . ?
C28 N1 C29 108.6(2) . . ?
C27 N1 Ga1 102.81(15) . . ?
C28 N1 Ga1 114.54(16) . . ?
C29 N1 Ga1 109.52(16) . . ?

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
C6 C1 C2 C3 -1.0(4) . . . . ?
Ga1 C1 C2 C3 -174.6(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 -179.1(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
Ga1 C1 C6 C5 175.84(18) . . . . ?
C2 C1 C6 C7 179.6(2) . . . . ?
Ga1 C1 C6 C7 -5.2(3) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C1 C6 C7 C8 -179.9(2) . . . . ?
C5 C6 C7 C12 178.3(2) . . . . ?
C1 C6 C7 C12 -0.7(3) . . . . ?
C12 C7 C8 C9 -2.9(4) . . . . ?
C6 C7 C8 C9 176.2(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 2.8(4) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C10 C11 C12 C7 -1.8(4) . . . . ?
C10 C11 C12 Ga1 176.5(2) . . . . ?
C8 C7 C12 C11 4.1(4) . . . . ?
C6 C7 C12 C11 -175.1(2) . . . . ?
C8 C7 C12 Ga1 -174.67(19) . . . . ?
C6 C7 C12 Ga1 6.1(3) . . . . ?
C2 C1 Ga1 C13 -24.7(3) . . . . ?
C6 C1 Ga1 C13 161.15(16) . . . . ?
C2 C1 Ga1 C12 -178.9(3) . . . . ?
C6 C1 Ga1 C12 6.94(18) . . . . ?
C2 C1 Ga1 N1 74.7(3) . . . . ?
C6 C1 Ga1 N1 -99.46(17) . . . . ?
C11 C12 Ga1 C13 14.2(3) . . . . ?
C7 C12 Ga1 C13 -167.34(16) . . . . ?
C11 C12 Ga1 C1 174.3(3) . . . . ?
C7 C12 Ga1 C1 -7.26(18) . . . . ?
C11 C12 Ga1 N1 -82.4(3) . . . . ?
C7 C12 Ga1 N1 96.05(18) . . . . ?
C1 Ga1 C13 C18 123.09(18) . . . . ?
C12 Ga1 C13 C18 -89.21(19) . . . . ?
N1 Ga1 C13 C18 17.68(17) . . . . ?
C1 Ga1 C13 C14 -60.9(3) . . . . ?
C12 Ga1 C13 C14 86.8(3) . . . . ?
N1 Ga1 C13 C14 -166.3(2) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
Ga1 C13 C14 C15 -175.02(18) . . . . ?
C18 C13 C14 C19 -178.2(2) . . . . ?
Ga1 C13 C14 C19 6.0(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C19 C14 C15 C16 178.7(2) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C14 C15 C16 C23 178.2(2) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C23 C16 C17 C18 -177.7(2) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C16 C17 C18 C27 176.4(2) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
Ga1 C13 C18 C17 176.44(19) . . . . ?
C14 C13 C18 C27 -177.4(2) . . . . ?
Ga1 C13 C18 C27 -0.7(3) . . . . ?
C15 C14 C19 C20 122.2(3) . . . . ?
C13 C14 C19 C20 -58.9(3) . . . . ?
C15 C14 C19 C22 2.2(3) . . . . ?
C13 C14 C19 C22 -178.9(2) . . . . ?
C15 C14 C19 C21 -117.2(3) . . . . ?
C13 C14 C19 C21 61.7(3) . . . . ?
C17 C16 C23 C25 -2.1(3) . . . . ?
C15 C16 C23 C25 179.1(2) . . . . ?
C17 C16 C23 C26 -122.8(3) . . . . ?
C15 C16 C23 C26 58.4(3) . . . . ?
C17 C16 C23 C24 117.1(3) . . . . ?
C15 C16 C23 C24 -61.7(3) . . . . ?
C17 C18 C27 N1 156.7(2) . . . . ?
C13 C18 C27 N1 -26.0(3) . . . . ?
C18 C27 N1 C28 158.8(2) . . . . ?
C18 C27 N1 C29 -80.8(3) . . . . ?
C18 C27 N1 Ga1 35.8(2) . . . . ?
C13 Ga1 N1 C27 -30.31(16) . . . . ?
C1 Ga1 N1 C27 -171.24(16) . . . . ?
C12 Ga1 N1 C27 95.51(17) . . . . ?
C13 Ga1 N1 C28 -150.96(19) . . . . ?
C1 Ga1 N1 C28 68.1(2) . . . . ?
C12 Ga1 N1 C28 -25.1(2) . . . . ?
C13 Ga1 N1 C29 86.80(18) . . . . ?
C1 Ga1 N1 C29 -54.13(19) . . . . ?
C12 Ga1 N1 C29 -147.38(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1049512'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 In N'
_chemical_formula_weight         513.41

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1017(4)
_cell_length_b                   12.3146(7)
_cell_length_c                   25.3088(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.226(7)
_cell_angle_gamma                90.00
_cell_volume                     2510.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    21046
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_T_max  0.8316
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22999
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetlI/netI    0.0430
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5725
_reflns_number_gt                5225
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0852P)²+6.9233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5725
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2202(5) 0.2558(3) 0.32419(15) 0.0268(7) Uani 1 1 d . . .
C2 C 0.1537(5) 0.2333(3) 0.27235(16) 0.0292(8) Uani 1 1 d . . .
H2 H 0.0885 0.2854 0.2535 0.035 Uiso 1 1 calc R . .
C3 C 0.1826(5) 0.1344(4) 0.24801(17) 0.0313(8) Uani 1 1 d . . .
H3 H 0.1380 0.1207 0.2132 0.038 Uiso 1 1 calc R . .
C4 C 0.2792(5) 0.0569(3) 0.27673(17) 0.0334(9) Uani 1 1 d . . .
H4 H 0.2985 -0.0095 0.2610 0.040 Uiso 1 1 calc R . .
C5 C 0.3469(5) 0.0769(3) 0.32816(17) 0.0308(8) Uani 1 1 d . . .
H5 H 0.4123 0.0242 0.3466 0.037 Uiso 1 1 calc R . .
C6 C 0.3182(4) 0.1765(3) 0.35320(15) 0.0253(7) Uani 1 1 d . . .
C7 C 0.3900(4) 0.2008(3) 0.40923(15) 0.0247(7) Uani 1 1 d . . .
C8 C 0.4839(5) 0.1237(3) 0.44009(17) 0.0293(8) Uani 1 1 d . . .
H8 H 0.4975 0.0547 0.4264 0.035 Uiso 1 1 calc R . .
C9 C 0.5566(6) 0.1484(4) 0.49051(17) 0.0344(9) Uani 1 1 d . . .
H9 H 0.6176 0.0957 0.5104 0.041 Uiso 1 1 calc R . .
C10 C 0.5395(5) 0.2510(3) 0.51168(16) 0.0324(8) Uani 1 1 d . . .
H10 H 0.5928 0.2688 0.5449 0.039 Uiso 1 1 calc R . .
C11 C 0.4404(5) 0.3276(3) 0.48214(16) 0.0293(8) Uani 1 1 d . . .
H11 H 0.4252 0.3957 0.4968 0.035 Uiso 1 1 calc R . .
C12 C 0.3640(5) 0.3043(3) 0.43128(15) 0.0261(7) Uani 1 1 d . . .
C13 C 0.1166(5) 0.5602(3) 0.37377(15) 0.0254(7) Uani 1 1 d . . .
C14 C 0.1858(4) 0.6526(3) 0.35149(15) 0.0239(7) Uani 1 1 d . . .
C15 C 0.1179(4) 0.7544(3) 0.36025(15) 0.0254(7) Uani 1 1 d . . .
H15 H 0.1640 0.8155 0.3460 0.030 Uiso 1 1 calc R . .
C16 C -0.0176(4) 0.7677(3) 0.38981(15) 0.0242(7) Uani 1 1 d . . .
C17 C -0.0879(5) 0.6766(3) 0.40930(15) 0.0261(7) Uani 1 1 d . . .
H17 H -0.1802 0.6832 0.4279 0.031 Uiso 1 1 calc R . .
C18 C -0.0210(5) 0.5733(3) 0.40125(15) 0.0243(7) Uani 1 1 d . . .
C19 C 0.3315(5) 0.6413(3) 0.31730(16) 0.0282(8) Uani 1 1 d . . .
C20 C 0.4833(5) 0.5907(3) 0.35023(18) 0.0326(9) Uani 1 1 d . . .
H20 H 0.5184 0.6369 0.3799 0.049 Uiso 1 1 calc R . .
H20A H 0.5723 0.5829 0.3283 0.049 Uiso 1 1 calc R . .
H20B H 0.4540 0.5206 0.3630 0.049 Uiso 1 1 calc R . .
C21 C 0.2790(5) 0.5703(4) 0.26836(17) 0.0356(9) Uani 1 1 d . . .
H21 H 0.2496 0.4992 0.2797 0.053 Uiso 1 1 calc R . .
H21A H 0.3695 0.5648 0.2470 0.053 Uiso 1 1 calc R . .
H21B H 0.1851 0.6027 0.2479 0.053 Uiso 1 1 calc R . .
C22 C 0.3864(6) 0.7514(4) 0.2966(2) 0.0447(11) Uani 1 1 d . . .
H22 H 0.2933 0.7865 0.2770 0.067 Uiso 1 1 calc R . .
H22A H 0.4722 0.7402 0.2739 0.067 Uiso 1 1 calc R . .
H22B H 0.4280 0.7962 0.3262 0.067 Uiso 1 1 calc R . .
C23 C -0.0834(5) 0.8825(3) 0.39904(18) 0.0300(8) Uani 1 1 d . . .
C24 C 0.0629(8) 0.9477(5) 0.4309(3) 0.0597(14) Uani 1 1 d . . .
H24 H 0.1539 0.9536 0.4097 0.090 Uiso 1 1 calc R . .
H24A H 0.0989 0.9101 0.4633 0.090 Uiso 1 1 calc R . .
H24B H 0.0249 1.0190 0.4390 0.090 Uiso 1 1 calc R . .
C25 C -0.2199(9) 0.8839(5) 0.4355(3) 0.0617(16) Uani 1 1 d . . .
H25 H -0.2620 0.9565 0.4377 0.093 Uiso 1 1 calc R . .
H25A H -0.1762 0.8597 0.4703 0.093 Uiso 1 1 calc R . .
H25B H -0.3081 0.8365 0.4216 0.093 Uiso 1 1 calc R . .
C26 C -0.1322(8) 0.9406(5) 0.3484(2) 0.0614(15) Uani 1 1 d . . .
H26 H -0.2186 0.9009 0.3278 0.092 Uiso 1 1 calc R . .
H26A H -0.0377 0.9466 0.3287 0.092 Uiso 1 1 calc R . .
H26B H -0.1717 1.0119 0.3558 0.092 Uiso 1 1 calc R . .
C27 C -0.0999(5) 0.4761(3) 0.42669(16) 0.0295(8) Uani 1 1 d . . .
H27 H -0.0545 0.4707 0.4637 0.035 Uiso 1 1 calc R . .
H27A H -0.2185 0.4881 0.4257 0.035 Uiso 1 1 calc R . .
C28 C -0.0919(6) 0.2787(3) 0.43425(19) 0.0396(10) Uani 1 1 d . . .
H28 H -0.2022 0.2793 0.4448 0.059 Uiso 1 1 calc R . .
H28A H -0.0125 0.2830 0.4652 0.059 Uiso 1 1 calc R . .
H28B H -0.0749 0.2127 0.4154 0.059 Uiso 1 1 calc R . .
C29 C -0.1875(5) 0.3622(4) 0.35061(18) 0.0333(8) Uani 1 1 d . . .
H29 H -0.1722 0.2930 0.3343 0.050 Uiso 1 1 calc R . .
H29A H -0.1670 0.4192 0.3263 0.050 Uiso 1 1 calc R . .
H29B H -0.2994 0.3677 0.3595 0.050 Uiso 1 1 calc R . .
In1 In 0.19526(3) 0.39385(2) 0.375057(10) 0.02559(12) Uani 1 1 d . . .
N1 N -0.0705(4) 0.3725(3) 0.39940(14) 0.0277(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(5) . ?
C1 C6 1.413(5) . ?
C1 In1 2.155(4) . ?
C2 C3 1.396(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.411(5) . ?
C6 C7 1.503(5) . ?
C7 C8 1.400(5) . ?
C7 C12 1.416(5) . ?
C8 C9 1.380(6) . ?
C9 C10 1.386(6) . ?
C10 C11 1.401(6) . ?
C11 C12 1.396(6) . ?
C12 In1 2.165(4) . ?
C13 C18 1.386(5) . ?
C13 C14 1.413(5) . ?
C13 In1 2.145(4) . ?
C14 C15 1.396(5) . ?
C14 C19 1.544(5) . ?
C15 C16 1.404(5) . ?
C16 C17 1.374(5) . ?
C16 C23 1.537(5) . ?
C17 C18 1.406(5) . ?
C18 C27 1.531(5) . ?
C19 C22 1.536(6) . ?
C19 C21 1.538(6) . ?
C19 C20 1.541(6) . ?
C23 C26 1.484(7) . ?
C23 C25 1.515(7) . ?
C23 C24 1.579(7) . ?
C27 N1 1.483(5) . ?
C28 N1 1.474(5) . ?
C29 N1 1.478(5) . ?
In1 N1 2.318(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.4(3) . . ?
C2 C1 In1 132.0(3) . . ?
C6 C1 In1 108.6(3) . . ?
C1 C2 C3 121.6(4) . . ?
C4 C3 C2 118.7(4) . . ?
C5 C4 C3 121.0(4) . . ?
C4 C5 C6 120.7(4) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 122.1(3) . . ?
C1 C6 C7 119.4(3) . . ?
C8 C7 C12 119.0(4) . . ?
C8 C7 C6 121.5(3) . . ?
C12 C7 C6 119.5(3) . . ?
C9 C8 C7 121.2(4) . . ?
C8 C9 C10 120.5(4) . . ?
C9 C10 C11 118.9(4) . . ?
C12 C11 C10 121.6(4) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 In1 133.3(3) . . ?
C7 C12 In1 108.0(3) . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 In1 110.9(3) . . ?
C14 C13 In1 130.2(3) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 C19 120.6(3) . . ?
C13 C14 C19 120.8(3) . . ?
C14 C15 C16 122.3(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C23 122.2(3) . . ?
C15 C16 C23 119.5(3) . . ?
C16 C17 C18 120.4(3) . . ?
C13 C18 C17 121.4(4) . . ?
C13 C18 C27 121.0(3) . . ?
C17 C18 C27 117.5(3) . . ?
C22 C19 C21 107.0(4) . . ?
C22 C19 C20 107.3(4) . . ?
C21 C19 C20 109.9(3) . . ?
C22 C19 C14 112.2(3) . . ?
C21 C19 C14 110.0(3) . . ?
C20 C19 C14 110.3(3) . . ?
C26 C23 C25 112.2(4) . . ?
C26 C23 C16 112.1(4) . . ?
C25 C23 C16 113.0(4) . . ?
C26 C23 C24 108.1(5) . . ?
C25 C23 C24 103.9(5) . . ?
C16 C23 C24 106.9(4) . . ?
N1 C27 C18 112.4(3) . . ?
C13 In1 C1 142.31(15) . . ?
C13 In1 C12 131.44(14) . . ?
C1 In1 C12 84.11(15) . . ?
C13 In1 N1 80.19(13) . . ?
C1 In1 N1 102.66(13) . . ?
C12 In1 N1 107.81(13) . . ?
C28 N1 C29 109.1(3) . . ?
C28 N1 C27 111.1(3) . . ?
C29 N1 C27 110.0(3) . . ?
C28 N1 In1 114.9(3) . . ?
C29 N1 In1 108.5(3) . . ?
C27 N1 In1 103.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(6) . . . . ?
In1 C1 C2 C3 -177.2(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
In1 C1 C6 C5 178.1(3) . . . . ?
C2 C1 C6 C7 -180.0(3) . . . . ?
In1 C1 C6 C7 -2.7(4) . . . . ?
C5 C6 C7 C8 -2.6(6) . . . . ?
C1 C6 C7 C8 178.2(4) . . . . ?
C5 C6 C7 C12 176.7(4) . . . . ?
C1 C6 C7 C12 -2.5(5) . . . . ?
C12 C7 C8 C9 -2.6(6) . . . . ?
C6 C7 C8 C9 176.6(4) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C11 3.1(6) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
C10 C11 C12 C7 -0.8(6) . . . . ?
C10 C11 C12 In1 176.4(3) . . . . ?
C8 C7 C12 C11 3.3(5) . . . . ?
C6 C7 C12 C11 -176.0(3) . . . . ?
C8 C7 C12 In1 -174.6(3) . . . . ?
C6 C7 C12 In1 6.1(4) . . . . ?
C18 C13 C14 C15 3.1(5) . . . . ?
In1 C13 C14 C15 -174.5(3) . . . . ?
C18 C13 C14 C19 -175.8(4) . . . . ?
In1 C13 C14 C19 6.6(5) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C19 C14 C15 C16 178.1(3) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C14 C15 C16 C23 178.5(4) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
C23 C16 C17 C18 -178.2(4) . . . . ?
C14 C13 C18 C17 -2.8(6) . . . . ?
In1 C13 C18 C17 175.2(3) . . . . ?
C14 C13 C18 C27 -179.4(3) . . . . ?
In1 C13 C18 C27 -1.3(4) . . . . ?
C16 C17 C18 C13 0.1(6) . . . . ?
C16 C17 C18 C27 176.7(3) . . . . ?
C15 C14 C19 C22 0.6(5) . . . . ?
C13 C14 C19 C22 179.5(4) . . . . ?
C15 C14 C19 C21 -118.4(4) . . . . ?
C13 C14 C19 C21 60.5(5) . . . . ?
C15 C14 C19 C20 120.2(4) . . . . ?
C13 C14 C19 C20 -60.9(5) . . . . ?
C17 C16 C23 C26 -122.6(5) . . . . ?
C15 C16 C23 C26 57.0(5) . . . . ?
C17 C16 C23 C25 5.4(6) . . . . ?
C15 C16 C23 C25 -175.1(4) . . . . ?
C17 C16 C23 C24 119.2(4) . . . . ?
C15 C16 C23 C24 -61.3(5) . . . . ?
C13 C18 C27 N1 -26.5(5) . . . . ?
C17 C18 C27 N1 156.8(3) . . . . ?
C18 C13 In1 C1 115.0(3) . . . . ?
C14 C13 In1 C1 -67.2(4) . . . . ?
C18 C13 In1 C12 -88.2(3) . . . . ?
C14 C13 In1 C12 89.6(4) . . . . ?
C18 C13 In1 N1 17.0(3) . . . . ?
C14 C13 In1 N1 -165.3(4) . . . . ?
C2 C1 In1 C13 -15.8(5) . . . . ?
C6 C1 In1 C13 167.3(2) . . . . ?
C2 C1 In1 C12 -178.6(4) . . . . ?
C6 C1 In1 C12 4.6(3) . . . . ?
C2 C1 In1 N1 74.5(4) . . . . ?
C6 C1 In1 N1 -102.4(3) . . . . ?
C11 C12 In1 C13 10.9(5) . . . . ?
C7 C12 In1 C13 -171.7(2) . . . . ?
C11 C12 In1 C1 176.8(4) . . . . ?
C7 C12 In1 C1 -5.8(3) . . . . ?
C11 C12 In1 N1 -81.7(4) . . . . ?
C7 C12 In1 N1 95.7(3) . . . . ?
C18 C27 N1 C28 159.5(3) . . . . ?
C18 C27 N1 C29 -79.7(4) . . . . ?
C18 C27 N1 In1 35.9(4) . . . . ?
C13 In1 N1 C28 -150.1(3) . . . . ?
C1 In1 N1 C28 68.3(3) . . . . ?
C12 In1 N1 C28 -19.5(3) . . . . ?
C13 In1 N1 C29 87.6(3) . . . . ?
C1 In1 N1 C29 -54.1(3) . . . . ?
C12 In1 N1 C29 -141.9(2) . . . . ?
C13 In1 N1 C27 -29.0(2) . . . . ?
C1 In1 N1 C27 -170.7(2) . . . . ?
C12 In1 N1 C27 101.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.938
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.133
