# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_Al_1_Cl
_database_code_depnum_ccdc_archive 'CCDC 1510494'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 Al Cl N2 O2'
_chemical_formula_weight         637.29

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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

_cell_length_a                   22.54430(10)
_cell_length_b                   12.93050(10)
_cell_length_c                   25.52250(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.527(3)
_cell_angle_gamma                90
_cell_volume                     7425.95(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42300
_cell_measurement_theta_min      3.8130
_cell_measurement_theta_max      73.2320

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_min  0.82004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62374
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.470
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6820
_reflns_number_gt                6598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+9.4977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6820
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.07784(2) 0.39322(3) 0.26698(2) 0.02370(10) Uani 1 1 d . . . . .
Al1 Al 0.04611(2) 0.23578(3) 0.27757(2) 0.01658(10) Uani 1 1 d . . . . .
O1 O 0.04235(4) 0.24534(8) 0.34690(4) 0.0210(2) Uani 1 1 d . . . . .
N1 N -0.04353(5) 0.21910(9) 0.27142(4) 0.0188(2) Uani 1 1 d . . . . .
C1 C 0.00430(6) 0.21356(10) 0.38159(5) 0.0187(3) Uani 1 1 d . . . . .
O2 O 0.09922(4) 0.13648(8) 0.27990(4) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.03201(5) 0.20730(9) 0.19213(4) 0.0192(2) Uani 1 1 d . . . . .
C2 C 0.01139(6) 0.24245(11) 0.43509(5) 0.0218(3) Uani 1 1 d . . . . .
C3 C -0.02948(7) 0.20391(12) 0.46870(6) 0.0259(3) Uani 1 1 d . . . . .
H3 H -0.0240 0.2209 0.5049 0.031 Uiso 1 1 calc R U . . .
C4 C -0.07808(6) 0.14184(12) 0.45286(6) 0.0255(3) Uani 1 1 d . . . . .
C5 C -0.08589(6) 0.12013(11) 0.39975(6) 0.0230(3) Uani 1 1 d . . . . .
H5 H -0.1195 0.0811 0.3871 0.028 Uiso 1 1 calc R U . . .
C6 C -0.04532(6) 0.15456(10) 0.36462(5) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.06119(7) 0.31688(13) 0.45433(6) 0.0286(3) Uani 1 1 d . . . . .
C8 C 0.05145(8) 0.42122(13) 0.42615(7) 0.0370(4) Uani 1 1 d . . . . .
H8A H 0.0547 0.4117 0.3883 0.056 Uiso 1 1 calc R U . . .
H8B H 0.0816 0.4707 0.4396 0.056 Uiso 1 1 calc R U . . .
H8C H 0.0118 0.4477 0.4326 0.056 Uiso 1 1 calc R U . . .
C9 C 0.12259(7) 0.27320(14) 0.44362(7) 0.0353(4) Uani 1 1 d . . . . .
H9A H 0.1287 0.2075 0.4623 0.053 Uiso 1 1 calc R U . . .
H9B H 0.1534 0.3225 0.4559 0.053 Uiso 1 1 calc R U . . .
H9C H 0.1249 0.2618 0.4058 0.053 Uiso 1 1 calc R U . . .
C10 C 0.06067(9) 0.33680(18) 0.51356(7) 0.0500(5) Uani 1 1 d . . . . .
H10A H 0.0218 0.3640 0.5218 0.075 Uiso 1 1 calc R U . . .
H10B H 0.0916 0.3872 0.5241 0.075 Uiso 1 1 calc R U . . .
H10C H 0.0683 0.2719 0.5326 0.075 Uiso 1 1 calc R U . . .
C11 C -0.11866(7) 0.09849(15) 0.49386(6) 0.0343(4) Uani 1 1 d . . . . .
C12 C -0.08277(8) 0.02240(16) 0.52910(7) 0.0418(4) Uani 1 1 d . . . . .
H12A H -0.0485 0.0581 0.5463 0.063 Uiso 1 1 calc R U . . .
H12B H -0.0689 -0.0347 0.5078 0.063 Uiso 1 1 calc R U . . .
H12C H -0.1079 -0.0050 0.5558 0.063 Uiso 1 1 calc R U . . .
C13 C -0.14169(10) 0.18591(19) 0.52753(9) 0.0586(6) Uani 1 1 d . . . . .
H13A H -0.1676 0.1571 0.5533 0.088 Uiso 1 1 calc R U . . .
H13B H -0.1642 0.2353 0.5050 0.088 Uiso 1 1 calc R U . . .
H13C H -0.1080 0.2213 0.5458 0.088 Uiso 1 1 calc R U . . .
C14 C -0.17141(9) 0.0388(2) 0.46818(8) 0.0626(7) Uani 1 1 d . . . . .
H14A H -0.1949 0.0092 0.4955 0.094 Uiso 1 1 calc R U . . .
H14B H -0.1568 -0.0168 0.4463 0.094 Uiso 1 1 calc R U . . .
H14C H -0.1963 0.0860 0.4463 0.094 Uiso 1 1 calc R U . . .
C15 C -0.05462(6) 0.12851(11) 0.30737(5) 0.0205(3) Uani 1 1 d . . . . .
H15A H -0.0959 0.1040 0.3003 0.025 Uiso 1 1 calc R U . . .
H15B H -0.0277 0.0711 0.2991 0.025 Uiso 1 1 calc R U . . .
C16 C -0.07711(6) 0.31338(11) 0.28803(6) 0.0234(3) Uani 1 1 d . . . . .
H16A H -0.0762 0.3184 0.3268 0.028 Uiso 1 1 calc R U . . .
H16B H -0.0597 0.3771 0.2740 0.028 Uiso 1 1 calc R U . . .
C17 C -0.13984(9) 0.29812(18) 0.26538(9) 0.0540(6) Uani 1 1 d . . . . .
H17A H -0.1596 0.3656 0.2585 0.065 Uiso 1 1 calc R U . . .
H17B H -0.1633 0.2578 0.2898 0.065 Uiso 1 1 calc R U . . .
C18 C -0.13384(7) 0.23923(15) 0.21446(7) 0.0357(4) Uani 1 1 d . . . . .
H18A H -0.1396 0.2863 0.1840 0.043 Uiso 1 1 calc R U . . .
H18B H -0.1638 0.1833 0.2108 0.043 Uiso 1 1 calc R U . . .
C19 C -0.07059(6) 0.19368(11) 0.21737(5) 0.0234(3) Uani 1 1 d . . . . .
H19 H -0.0736 0.1168 0.2139 0.028 Uiso 1 1 calc R U . . .
C20 C -0.03062(7) 0.23395(11) 0.17592(5) 0.0231(3) Uani 1 1 d . . . . .
H20 H -0.0416 0.1972 0.1422 0.028 Uiso 1 1 calc R U . . .
C21 C -0.02798(7) 0.34964(12) 0.16432(6) 0.0291(3) Uani 1 1 d . . . . .
H21A H -0.0278 0.3908 0.1970 0.035 Uiso 1 1 calc R U . . .
H21B H -0.0620 0.3715 0.1405 0.035 Uiso 1 1 calc R U . . .
C22 C 0.03084(8) 0.36113(13) 0.13786(6) 0.0343(4) Uani 1 1 d . . . . .
H22A H 0.0239 0.3603 0.0992 0.041 Uiso 1 1 calc R U . . .
H22B H 0.0506 0.4269 0.1484 0.041 Uiso 1 1 calc R U . . .
C23 C 0.06905(7) 0.26884(11) 0.15634(5) 0.0251(3) Uani 1 1 d . . . . .
H23A H 0.0796 0.2263 0.1260 0.030 Uiso 1 1 calc R U . . .
H23B H 0.1061 0.2927 0.1754 0.030 Uiso 1 1 calc R U . . .
C24 C 0.04310(6) 0.09453(11) 0.18435(5) 0.0215(3) Uani 1 1 d . . . . .
H24A H 0.0302 0.0748 0.1479 0.026 Uiso 1 1 calc R U . . .
H24B H 0.0196 0.0539 0.2086 0.026 Uiso 1 1 calc R U . . .
C25 C 0.10765(6) 0.07029(10) 0.19442(5) 0.0208(3) Uani 1 1 d . . . . .
C26 C 0.14113(7) 0.02961(11) 0.15558(6) 0.0252(3) Uani 1 1 d . . . . .
H26 H 0.1224 0.0143 0.1221 0.030 Uiso 1 1 calc R U . . .
C27 C 0.20155(7) 0.01078(13) 0.16476(6) 0.0294(3) Uani 1 1 d . . . . .
C28 C 0.22621(7) 0.03132(12) 0.21519(6) 0.0269(3) Uani 1 1 d . . . . .
H28 H 0.2673 0.0176 0.2223 0.032 Uiso 1 1 calc R U . . .
C29 C 0.19416(6) 0.07083(11) 0.25591(5) 0.0219(3) Uani 1 1 d . . . . .
C30 C 0.13366(6) 0.09387(10) 0.24414(5) 0.0197(3) Uani 1 1 d . . . . .
C31 C 0.23824(9) -0.03299(18) 0.12122(7) 0.0469(5) Uani 1 1 d . . . . .
C32 C 0.2264(3) 0.0409(5) 0.0716(2) 0.0581(16) Uani 0.55 1 d . . P A 1
H32A H 0.1855 0.0314 0.0571 0.087 Uiso 0.55 1 calc R U P A 1
H32B H 0.2541 0.0236 0.0448 0.087 Uiso 0.55 1 calc R U P A 1
H32C H 0.2322 0.1131 0.0824 0.087 Uiso 0.55 1 calc R U P A 1
C33 C 0.30453(9) -0.01243(16) 0.13112(9) 0.0495(5) Uani 1 1 d . . . . .
H33A H 0.3114 0.0622 0.1344 0.074 Uiso 1 1 calc R U . . .
H33B H 0.3259 -0.0394 0.1017 0.074 Uiso 1 1 calc R U . . .
H33C H 0.3190 -0.0468 0.1637 0.074 Uiso 1 1 calc R U . . .
C34 C 0.22908(10) -0.1507(2) 0.11877(12) 0.0827(10) Uani 1 1 d . . . . .
H34A H 0.2402 -0.1810 0.1532 0.124 Uiso 1 1 calc R U . . .
H34B H 0.2540 -0.1803 0.0924 0.124 Uiso 1 1 calc R U . . .
H34C H 0.1872 -0.1659 0.1092 0.124 Uiso 1 1 calc R U . . .
C35 C 0.22369(7) 0.08943(12) 0.31101(6) 0.0256(3) Uani 1 1 d . . . . .
C36 C 0.22522(8) 0.20556(14) 0.32337(7) 0.0361(4) Uani 1 1 d . . . . .
H36A H 0.2420 0.2163 0.3593 0.054 Uiso 1 1 calc R U . . .
H36B H 0.1847 0.2335 0.3200 0.054 Uiso 1 1 calc R U . . .
H36C H 0.2499 0.2411 0.2987 0.054 Uiso 1 1 calc R U . . .
C37 C 0.18904(7) 0.03229(14) 0.35239(6) 0.0312(3) Uani 1 1 d . . . . .
H37A H 0.1886 -0.0420 0.3448 0.047 Uiso 1 1 calc R U . . .
H37B H 0.1482 0.0583 0.3514 0.047 Uiso 1 1 calc R U . . .
H37C H 0.2083 0.0443 0.3873 0.047 Uiso 1 1 calc R U . . .
C38 C 0.28769(7) 0.04887(17) 0.31600(7) 0.0397(4) Uani 1 1 d . . . . .
H38A H 0.2878 -0.0257 0.3090 0.059 Uiso 1 1 calc R U . . .
H38B H 0.3048 0.0619 0.3516 0.059 Uiso 1 1 calc R U . . .
H38C H 0.3114 0.0844 0.2906 0.059 Uiso 1 1 calc R U . . .
C32A C 0.2071(4) -0.0188(9) 0.0654(3) 0.102(4) Uani 0.45 1 d . . P A 2
H32D H 0.1687 -0.0544 0.0636 0.152 Uiso 0.45 1 calc R U P A 2
H32E H 0.2323 -0.0480 0.0391 0.152 Uiso 0.45 1 calc R U P A 2
H32F H 0.2009 0.0551 0.0583 0.152 Uiso 0.45 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1801(5) . ?
Al1 O2 1.7542(10) . ?
Al1 O1 1.7811(10) . ?
Al1 N1 2.0290(12) . ?
Al1 N2 2.2151(12) . ?
O1 C1 1.3349(16) . ?
N1 C16 1.5094(17) . ?
N1 C19 1.5098(17) . ?
N1 C15 1.5181(17) . ?
C1 C6 1.4004(19) . ?
C1 C2 1.4151(19) . ?
O2 C30 1.3514(17) . ?
N2 C20 1.4871(18) . ?
N2 C24 1.4947(17) . ?
N2 C23 1.5028(18) . ?
C2 C3 1.390(2) . ?
C2 C7 1.536(2) . ?
C3 C4 1.398(2) . ?
C4 C5 1.385(2) . ?
C4 C11 1.538(2) . ?
C5 C6 1.3927(19) . ?
C6 C15 1.5014(18) . ?
C7 C10 1.534(2) . ?
C7 C9 1.535(2) . ?
C7 C8 1.538(2) . ?
C11 C13 1.530(3) . ?
C11 C12 1.530(3) . ?
C11 C14 1.530(2) . ?
C16 C17 1.507(2) . ?
C17 C18 1.519(3) . ?
C18 C19 1.540(2) . ?
C19 C20 1.523(2) . ?
C20 C21 1.527(2) . ?
C21 C22 1.532(2) . ?
C22 C23 1.529(2) . ?
C24 C25 1.496(2) . ?
C25 C26 1.386(2) . ?
C25 C30 1.398(2) . ?
C26 C27 1.389(2) . ?
C27 C28 1.396(2) . ?
C27 C31 1.534(2) . ?
C28 C29 1.399(2) . ?
C29 C30 1.410(2) . ?
C29 C35 1.537(2) . ?
C31 C33 1.524(3) . ?
C31 C34 1.537(4) . ?
C31 C32A 1.560(8) . ?
C31 C32 1.596(7) . ?
C35 C38 1.533(2) . ?
C35 C36 1.534(2) . ?
C35 C37 1.540(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
O2 Al1 O1 95.24(5) . . ?
O2 Al1 N1 126.82(5) . . ?
O1 Al1 N1 88.63(5) . . ?
O2 Al1 Cl1 117.34(4) . . ?
O1 Al1 Cl1 95.42(4) . . ?
N1 Al1 Cl1 114.99(4) . . ?
O2 Al1 N2 88.17(4) . . ?
O1 Al1 N2 167.66(5) . . ?
N1 Al1 N2 79.88(5) . . ?
Cl1 Al1 N2 93.53(3) . . ?
C1 O1 Al1 135.19(9) . . ?
C16 N1 C19 104.54(10) . . ?
C16 N1 C15 110.45(10) . . ?
C19 N1 C15 108.18(10) . . ?
C16 N1 Al1 114.00(8) . . ?
C19 N1 Al1 115.99(9) . . ?
C15 N1 Al1 103.63(8) . . ?
O1 C1 C6 119.75(12) . . ?
O1 C1 C2 121.30(12) . . ?
C6 C1 C2 118.88(12) . . ?
C30 O2 Al1 134.01(9) . . ?
C20 N2 C24 110.65(11) . . ?
C20 N2 C23 105.17(11) . . ?
C24 N2 C23 109.40(11) . . ?
C20 N2 Al1 108.16(8) . . ?
C24 N2 Al1 106.14(8) . . ?
C23 N2 Al1 117.31(8) . . ?
C3 C2 C1 117.47(13) . . ?
C3 C2 C7 121.78(13) . . ?
C1 C2 C7 120.72(12) . . ?
C2 C3 C4 124.40(13) . . ?
C5 C4 C3 116.73(13) . . ?
C5 C4 C11 123.17(14) . . ?
C3 C4 C11 120.07(13) . . ?
C4 C5 C6 121.09(13) . . ?
C5 C6 C1 121.25(13) . . ?
C5 C6 C15 119.78(12) . . ?
C1 C6 C15 118.97(12) . . ?
C10 C7 C9 107.39(15) . . ?
C10 C7 C2 111.74(12) . . ?
C9 C7 C2 111.21(13) . . ?
C10 C7 C8 107.70(15) . . ?
C9 C7 C8 110.11(13) . . ?
C2 C7 C8 108.63(13) . . ?
C13 C11 C12 109.29(16) . . ?
C13 C11 C14 109.35(18) . . ?
C12 C11 C14 107.25(17) . . ?
C13 C11 C4 110.46(15) . . ?
C12 C11 C4 108.61(13) . . ?
C14 C11 C4 111.81(14) . . ?
C6 C15 N1 113.37(11) . . ?
C17 C16 N1 105.15(12) . . ?
C16 C17 C18 105.24(15) . . ?
C17 C18 C19 106.33(13) . . ?
N1 C19 C20 109.71(11) . . ?
N1 C19 C18 106.35(12) . . ?
C20 C19 C18 114.91(13) . . ?
N2 C20 C19 108.64(11) . . ?
N2 C20 C21 103.50(12) . . ?
C19 C20 C21 120.10(13) . . ?
C20 C21 C22 103.04(12) . . ?
C23 C22 C21 105.95(12) . . ?
N2 C23 C22 106.10(12) . . ?
N2 C24 C25 110.52(11) . . ?
C26 C25 C30 121.03(13) . . ?
C26 C25 C24 121.57(13) . . ?
C30 C25 C24 117.36(12) . . ?
C25 C26 C27 121.15(14) . . ?
C26 C27 C28 116.93(13) . . ?
C26 C27 C31 120.62(15) . . ?
C28 C27 C31 122.43(15) . . ?
C27 C28 C29 124.06(14) . . ?
C28 C29 C30 117.12(13) . . ?
C28 C29 C35 121.51(13) . . ?
C30 C29 C35 121.37(12) . . ?
O2 C30 C25 118.40(13) . . ?
O2 C30 C29 122.03(12) . . ?
C25 C30 C29 119.56(13) . . ?
C33 C31 C27 112.50(16) . . ?
C33 C31 C34 107.90(17) . . ?
C27 C31 C34 108.54(17) . . ?
C33 C31 C32A 120.8(4) . . ?
C27 C31 C32A 112.7(3) . . ?
C34 C31 C32A 91.6(5) . . ?
C33 C31 C32 98.2(3) . . ?
C27 C31 C32 106.4(3) . . ?
C34 C31 C32 123.0(3) . . ?
C38 C35 C36 107.97(14) . . ?
C38 C35 C29 112.01(13) . . ?
C36 C35 C29 110.13(12) . . ?
C38 C35 C37 107.05(13) . . ?
C36 C35 C37 109.53(13) . . ?
C29 C35 C37 110.06(12) . . ?

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Ga_1_Cl
_database_code_depnum_ccdc_archive 'CCDC 1510495'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 Cl Ga N2 O2'
_chemical_formula_weight         680.03

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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

_cell_length_a                   22.41840(10)
_cell_length_b                   12.91110(10)
_cell_length_c                   25.80380(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.3540(10)
_cell_angle_gamma                90
_cell_volume                     7456.02(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    57810
_cell_measurement_theta_min      3.8230
_cell_measurement_theta_max      73.3090

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_min  0.80525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82162
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.431
_diffrn_reflns_theta_max         73.364
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7485
_reflns_number_gt                7221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+9.1994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7485
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_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_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 0.54378(2) 0.76576(2) 0.27709(2) 0.01966(6) Uani 1 1 d . . . . .
Cl1 Cl 0.57857(2) 0.60815(3) 0.26591(2) 0.02733(8) Uani 1 1 d . . . . .
O1 O 0.59626(4) 0.87577(8) 0.28148(4) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.52790(5) 0.79742(9) 0.19154(4) 0.0233(2) Uani 1 1 d . . . . .
C1 C 0.63138(6) 0.91105(10) 0.24430(5) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.54217(5) 0.75213(8) 0.34964(4) 0.0256(2) Uani 1 1 d . . . . .
N2 N 0.45277(5) 0.78465(9) 0.27313(4) 0.0222(2) Uani 1 1 d . . . . .
C2 C 0.69274(7) 0.93059(11) 0.25523(5) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.72580(7) 0.96552(12) 0.21414(6) 0.0299(3) Uani 1 1 d . . . . .
H3 H 0.7674 0.9772 0.2208 0.036 Uiso 1 1 calc R U . . .
C4 C 0.70113(7) 0.98415(12) 0.16417(6) 0.0319(3) Uani 1 1 d . . . . .
C5 C 0.64014(7) 0.96790(12) 0.15546(6) 0.0287(3) Uani 1 1 d . . . . .
H5 H 0.6217 0.9817 0.1221 0.034 Uiso 1 1 calc R U . . .
C6 C 0.60547(7) 0.93178(11) 0.19464(5) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.72239(7) 0.91307(12) 0.30976(6) 0.0286(3) Uani 1 1 d . . . . .
C8 C 0.72036(9) 0.79748(14) 0.32368(7) 0.0400(4) Uani 1 1 d . . . . .
H8A H 0.6787 0.7740 0.3223 0.060 Uiso 1 1 calc R U . . .
H8B H 0.7385 0.7870 0.3588 0.060 Uiso 1 1 calc R U . . .
H8C H 0.7425 0.7577 0.2988 0.060 Uiso 1 1 calc R U . . .
C9 C 0.68986(7) 0.97603(14) 0.35028(6) 0.0357(4) Uani 1 1 d . . . . .
H9A H 0.6917 1.0499 0.3417 0.054 Uiso 1 1 calc R U . . .
H9B H 0.7092 0.9642 0.3848 0.054 Uiso 1 1 calc R U . . .
H9C H 0.6480 0.9540 0.3500 0.054 Uiso 1 1 calc R U . . .
C10 C 0.78787(8) 0.94737(18) 0.31365(7) 0.0454(4) Uani 1 1 d . . . . .
H10A H 0.8104 0.9072 0.2892 0.068 Uiso 1 1 calc R U . . .
H10B H 0.8048 0.9357 0.3491 0.068 Uiso 1 1 calc R U . . .
H10C H 0.7904 1.0212 0.3052 0.068 Uiso 1 1 calc R U . . .
C11 C 0.73866(9) 1.02300(17) 0.12011(7) 0.0462(5) Uani 1 1 d . . . . .
C12 C 0.80523(9) 1.00503(16) 0.13111(8) 0.0489(5) Uani 1 1 d . . . . .
H12A H 0.8190 1.0442 0.1621 0.073 Uiso 1 1 calc R U . . .
H12B H 0.8269 1.0283 0.1013 0.073 Uiso 1 1 calc R U . . .
H12C H 0.8126 0.9310 0.1370 0.073 Uiso 1 1 calc R U . . .
C13 C 0.72828(11) 1.1401(2) 0.11352(12) 0.0823(10) Uani 1 1 d . . . . .
H13A H 0.7388 1.1754 0.1464 0.123 Uiso 1 1 calc R U . . .
H13B H 0.6861 1.1530 0.1033 0.123 Uiso 1 1 calc R U . . .
H13C H 0.7533 1.1667 0.0866 0.123 Uiso 1 1 calc R U . . .
C14 C 0.72196(14) 0.9611(4) 0.07059(9) 0.1184(17) Uani 1 1 d . . . . .
H14A H 0.7541 0.9671 0.0466 0.178 Uiso 1 1 calc R U . . .
H14B H 0.6848 0.9886 0.0541 0.178 Uiso 1 1 calc R U . . .
H14C H 0.7164 0.8881 0.0795 0.178 Uiso 1 1 calc R U . . .
C15 C 0.54023(7) 0.91010(11) 0.18458(5) 0.0253(3) Uani 1 1 d . . . . .
H15A H 0.5170 0.9510 0.2088 0.030 Uiso 1 1 calc R U . . .
H15B H 0.5275 0.9312 0.1487 0.030 Uiso 1 1 calc R U . . .
C16 C 0.56369(8) 0.73440(12) 0.15562(6) 0.0297(3) Uani 1 1 d . . . . .
H16A H 0.6006 0.7082 0.1741 0.036 Uiso 1 1 calc R U . . .
H16B H 0.5749 0.7767 0.1257 0.036 Uiso 1 1 calc R U . . .
C17 C 0.52351(9) 0.64458(13) 0.13737(6) 0.0402(4) Uani 1 1 d . . . . .
H17A H 0.5431 0.5775 0.1459 0.048 Uiso 1 1 calc R U . . .
H17B H 0.5147 0.6481 0.0994 0.048 Uiso 1 1 calc R U . . .
C18 C 0.46611(8) 0.65586(12) 0.16603(6) 0.0337(3) Uani 1 1 d . . . . .
H18A H 0.4680 0.6144 0.1984 0.040 Uiso 1 1 calc R U . . .
H18B H 0.4308 0.6342 0.1439 0.040 Uiso 1 1 calc R U . . .
C19 C 0.46429(7) 0.77202(11) 0.17785(6) 0.0272(3) Uani 1 1 d . . . . .
H19 H 0.4521 0.8090 0.1449 0.033 Uiso 1 1 calc R U . . .
C20 C 0.42556(7) 0.81229(11) 0.22016(6) 0.0269(3) Uani 1 1 d . . . . .
H20 H 0.4233 0.8895 0.2174 0.032 Uiso 1 1 calc R U . . .
C21 C 0.36118(8) 0.76858(14) 0.21782(7) 0.0389(4) Uani 1 1 d . . . . .
H21A H 0.3316 0.8255 0.2145 0.047 Uiso 1 1 calc R U . . .
H21B H 0.3546 0.7214 0.1878 0.047 Uiso 1 1 calc R U . . .
C22 C 0.35497(8) 0.70977(16) 0.26866(9) 0.0489(5) Uani 1 1 d . . . . .
H22A H 0.3329 0.7516 0.2934 0.059 Uiso 1 1 calc R U . . .
H22B H 0.3336 0.6434 0.2623 0.059 Uiso 1 1 calc R U . . .
C23 C 0.41860(7) 0.69089(11) 0.28949(6) 0.0274(3) Uani 1 1 d . . . . .
H23A H 0.4206 0.6843 0.3278 0.033 Uiso 1 1 calc R U . . .
H23B H 0.4348 0.6270 0.2744 0.033 Uiso 1 1 calc R U . . .
C24 C 0.44420(6) 0.87519(11) 0.30947(5) 0.0239(3) Uani 1 1 d . . . . .
H24A H 0.4723 0.9312 0.3012 0.029 Uiso 1 1 calc R U . . .
H24B H 0.4031 0.9023 0.3033 0.029 Uiso 1 1 calc R U . . .
C25 C 0.45406(6) 0.84752(11) 0.36575(5) 0.0230(3) Uani 1 1 d . . . . .
C26 C 0.41350(6) 0.88386(12) 0.40059(6) 0.0270(3) Uani 1 1 d . . . . .
H26 H 0.3803 0.9243 0.3880 0.032 Uiso 1 1 calc R U . . .
C27 C 0.42057(7) 0.86222(13) 0.45313(6) 0.0301(3) Uani 1 1 d . . . . .
C28 C 0.46856(7) 0.79847(13) 0.46900(6) 0.0300(3) Uani 1 1 d . . . . .
H28 H 0.4735 0.7813 0.5048 0.036 Uiso 1 1 calc R U . . .
C29 C 0.50965(7) 0.75844(11) 0.43598(6) 0.0253(3) Uani 1 1 d . . . . .
C30 C 0.50316(6) 0.78680(11) 0.38277(5) 0.0220(3) Uani 1 1 d . . . . .
C31 C 0.37979(8) 0.90704(16) 0.49342(7) 0.0402(4) Uani 1 1 d . . . . .
C32 C 0.32844(10) 0.9706(2) 0.46793(8) 0.0690(8) Uani 1 1 d . . . . .
H32A H 0.3048 1.0009 0.4949 0.103 Uiso 1 1 calc R U . . .
H32B H 0.3029 0.9255 0.4456 0.103 Uiso 1 1 calc R U . . .
H32C H 0.3447 1.0260 0.4470 0.103 Uiso 1 1 calc R U . . .
C33 C 0.35444(11) 0.8198(2) 0.52568(9) 0.0662(7) Uani 1 1 d . . . . .
H33A H 0.3286 0.8492 0.5513 0.099 Uiso 1 1 calc R U . . .
H33B H 0.3873 0.7818 0.5437 0.099 Uiso 1 1 calc R U . . .
H33C H 0.3311 0.7724 0.5028 0.099 Uiso 1 1 calc R U . . .
C34 C 0.41642(9) 0.98037(17) 0.52935(7) 0.0485(5) Uani 1 1 d . . . . .
H34A H 0.4320 1.0372 0.5089 0.073 Uiso 1 1 calc R U . . .
H34B H 0.4498 0.9423 0.5466 0.073 Uiso 1 1 calc R U . . .
H34C H 0.3909 1.0086 0.5555 0.073 Uiso 1 1 calc R U . . .
C35 C 0.55884(7) 0.68267(13) 0.45535(6) 0.0320(3) Uani 1 1 d . . . . .
C36 C 0.54882(9) 0.57820(13) 0.42758(7) 0.0411(4) Uani 1 1 d . . . . .
H36A H 0.5086 0.5526 0.4335 0.062 Uiso 1 1 calc R U . . .
H36B H 0.5786 0.5281 0.4413 0.062 Uiso 1 1 calc R U . . .
H36C H 0.5529 0.5873 0.3902 0.062 Uiso 1 1 calc R U . . .
C37 C 0.62108(8) 0.72505(15) 0.44541(7) 0.0381(4) Uani 1 1 d . . . . .
H37A H 0.6240 0.7370 0.4081 0.057 Uiso 1 1 calc R U . . .
H37B H 0.6515 0.6748 0.4575 0.057 Uiso 1 1 calc R U . . .
H37C H 0.6275 0.7904 0.4642 0.057 Uiso 1 1 calc R U . . .
C38 C 0.55710(10) 0.66270(19) 0.51389(7) 0.0537(6) Uani 1 1 d . . . . .
H38A H 0.5654 0.7274 0.5329 0.081 Uiso 1 1 calc R U . . .
H38B H 0.5873 0.6109 0.5245 0.081 Uiso 1 1 calc R U . . .
H38C H 0.5175 0.6371 0.5217 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.8436(10) . ?
Ga1 O2 1.8828(10) . ?
Ga1 N2 2.0513(12) . ?
Ga1 Cl1 2.2043(4) . ?
Ga1 N1 2.2527(11) . ?
O1 C1 1.3552(16) . ?
N1 C19 1.4857(19) . ?
N1 C15 1.4936(18) . ?
N1 C16 1.5006(18) . ?
C1 C6 1.401(2) . ?
C1 C2 1.411(2) . ?
O2 C30 1.3354(17) . ?
N2 C23 1.5060(18) . ?
N2 C20 1.5069(17) . ?
N2 C24 1.5177(17) . ?
C2 C3 1.403(2) . ?
C2 C7 1.537(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 C11 1.537(2) . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C15 1.497(2) . ?
C7 C10 1.531(2) . ?
C7 C8 1.536(2) . ?
C7 C9 1.541(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.521(3) . ?
C11 C14 1.535(3) . ?
C11 C13 1.538(3) . ?
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 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.532(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(2) . ?
C19 H19 1.0000 . ?
C20 C21 1.548(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.4994(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.397(2) . ?
C25 C30 1.401(2) . ?
C26 C27 1.384(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(2) . ?
C27 C31 1.537(2) . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(2) . ?
C29 C35 1.536(2) . ?
C31 C33 1.530(3) . ?
C31 C34 1.530(3) . ?
C31 C32 1.531(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.534(2) . ?
C35 C38 1.535(2) . ?
C35 C36 1.538(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 O2 93.45(4) . . ?
O1 Ga1 N2 122.74(5) . . ?
O2 Ga1 N2 89.07(5) . . ?
O1 Ga1 Cl1 119.33(3) . . ?
O2 Ga1 Cl1 94.09(3) . . ?
N2 Ga1 Cl1 117.50(3) . . ?
O1 Ga1 N1 89.09(4) . . ?
O2 Ga1 N1 168.58(4) . . ?
N2 Ga1 N1 80.22(5) . . ?
Cl1 Ga1 N1 94.37(3) . . ?
C1 O1 Ga1 127.64(8) . . ?
C19 N1 C15 111.61(11) . . ?
C19 N1 C16 105.90(11) . . ?
C15 N1 C16 110.15(11) . . ?
C19 N1 Ga1 106.70(8) . . ?
C15 N1 Ga1 105.96(8) . . ?
C16 N1 Ga1 116.57(9) . . ?
O1 C1 C6 118.98(13) . . ?
O1 C1 C2 121.25(12) . . ?
C6 C1 C2 119.73(13) . . ?
C30 O2 Ga1 131.04(9) . . ?
C23 N2 C20 105.01(11) . . ?
C23 N2 C24 111.17(11) . . ?
C20 N2 C24 108.59(10) . . ?
C23 N2 Ga1 114.28(9) . . ?
C20 N2 Ga1 114.96(9) . . ?
C24 N2 Ga1 102.85(8) . . ?
C3 C2 C1 117.28(13) . . ?
C3 C2 C7 121.32(13) . . ?
C1 C2 C7 121.40(13) . . ?
C4 C3 C2 123.78(14) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 117.20(14) . . ?
C5 C4 C11 120.39(15) . . ?
C3 C4 C11 122.40(15) . . ?
C4 C5 C6 121.32(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.60(14) . . ?
C5 C6 C15 121.22(13) . . ?
C1 C6 C15 118.14(12) . . ?
C10 C7 C8 107.88(15) . . ?
C10 C7 C2 112.27(13) . . ?
C8 C7 C2 109.87(13) . . ?
C10 C7 C9 107.03(13) . . ?
C8 C7 C9 109.39(14) . . ?
C2 C7 C9 110.30(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 105.4(2) . . ?
C12 C11 C4 112.68(16) . . ?
C14 C11 C4 109.17(17) . . ?
C12 C11 C13 108.13(17) . . ?
C14 C11 C13 113.1(3) . . ?
C4 C11 C13 108.47(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 110.31(12) . . ?
N1 C15 H15A 109.6 . . ?
C6 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
C6 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N1 C16 C17 105.98(13) . . ?
N1 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
N1 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 106.07(13) . . ?
C16 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
C16 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 102.87(13) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
N1 C19 C20 109.46(11) . . ?
N1 C19 C18 103.12(12) . . ?
C20 C19 C18 119.94(13) . . ?
N1 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C18 C19 H19 107.9 . . ?
N2 C20 C19 110.57(11) . . ?
N2 C20 C21 106.03(12) . . ?
C19 C20 C21 114.61(13) . . ?
N2 C20 H20 108.5 . . ?
C19 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C22 C21 C20 106.21(13) . . ?
C22 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C23 C22 C21 104.67(15) . . ?
C23 C22 H22A 110.8 . . ?
C21 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
N2 C23 C22 104.78(12) . . ?
N2 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
N2 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 N2 113.46(11) . . ?
C25 C24 H24A 108.9 . . ?
N2 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
N2 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 121.02(13) . . ?
C26 C25 C24 118.60(13) . . ?
C30 C25 C24 120.37(12) . . ?
C27 C26 C25 121.39(14) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 116.63(13) . . ?
C26 C27 C31 123.21(14) . . ?
C28 C27 C31 120.13(14) . . ?
C29 C28 C27 124.47(14) . . ?
C29 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C28 C29 C30 117.55(13) . . ?
C28 C29 C35 121.75(13) . . ?
C30 C29 C35 120.65(13) . . ?
O2 C30 C25 121.25(12) . . ?
O2 C30 C29 119.92(13) . . ?
C25 C30 C29 118.78(13) . . ?
C33 C31 C34 109.22(17) . . ?
C33 C31 C32 109.55(19) . . ?
C34 C31 C32 106.99(18) . . ?
C33 C31 C27 110.20(16) . . ?
C34 C31 C27 108.87(14) . . ?
C32 C31 C27 111.93(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C38 107.47(15) . . ?
C37 C35 C29 111.17(13) . . ?
C38 C35 C29 111.60(13) . . ?
C37 C35 C36 110.15(13) . . ?
C38 C35 C36 107.45(15) . . ?
C29 C35 C36 108.93(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ga1 O1 C1 160.33(11) . . . . ?
N2 Ga1 O1 C1 -108.56(12) . . . . ?
Cl1 Ga1 O1 C1 63.68(12) . . . . ?
N1 Ga1 O1 C1 -30.82(12) . . . . ?
Ga1 O1 C1 C6 51.22(17) . . . . ?
Ga1 O1 C1 C2 -131.05(12) . . . . ?
O1 Ga1 O2 C30 97.82(13) . . . . ?
N2 Ga1 O2 C30 -24.92(13) . . . . ?
Cl1 Ga1 O2 C30 -142.43(12) . . . . ?
N1 Ga1 O2 C30 -4.8(3) . . . . ?
O1 C1 C2 C3 179.08(13) . . . . ?
C6 C1 C2 C3 -3.2(2) . . . . ?
O1 C1 C2 C7 -0.2(2) . . . . ?
C6 C1 C2 C7 177.52(13) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C7 C2 C3 C4 -179.04(14) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C4 C11 179.67(16) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C11 C4 C5 C6 179.35(15) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C4 C5 C6 C15 -177.41(14) . . . . ?
O1 C1 C6 C5 -179.87(13) . . . . ?
C2 C1 C6 C5 2.4(2) . . . . ?
O1 C1 C6 C15 -2.19(19) . . . . ?
C2 C1 C6 C15 -179.96(12) . . . . ?
C3 C2 C7 C10 5.3(2) . . . . ?
C1 C2 C7 C10 -175.47(14) . . . . ?
C3 C2 C7 C8 -114.76(16) . . . . ?
C1 C2 C7 C8 64.48(18) . . . . ?
C3 C2 C7 C9 124.56(15) . . . . ?
C1 C2 C7 C9 -56.20(18) . . . . ?
C5 C4 C11 C12 -162.36(16) . . . . ?
C3 C4 C11 C12 18.8(2) . . . . ?
C5 C4 C11 C14 -45.7(3) . . . . ?
C3 C4 C11 C14 135.5(2) . . . . ?
C5 C4 C11 C13 78.0(2) . . . . ?
C3 C4 C11 C13 -100.9(2) . . . . ?
C19 N1 C15 C6 -175.58(11) . . . . ?
C16 N1 C15 C6 -58.25(15) . . . . ?
Ga1 N1 C15 C6 68.65(12) . . . . ?
C5 C6 C15 N1 115.80(14) . . . . ?
C1 C6 C15 N1 -61.86(16) . . . . ?
C19 N1 C16 C17 -21.92(15) . . . . ?
C15 N1 C16 C17 -142.73(13) . . . . ?
Ga1 N1 C16 C17 96.54(13) . . . . ?
N1 C16 C17 C18 -2.91(17) . . . . ?
C16 C17 C18 C19 25.56(17) . . . . ?
C15 N1 C19 C20 -73.33(14) . . . . ?
C16 N1 C19 C20 166.80(11) . . . . ?
Ga1 N1 C19 C20 41.98(12) . . . . ?
C15 N1 C19 C18 157.91(11) . . . . ?
C16 N1 C19 C18 38.04(14) . . . . ?
Ga1 N1 C19 C18 -86.77(11) . . . . ?
C17 C18 C19 N1 -38.97(15) . . . . ?
C17 C18 C19 C20 -160.92(13) . . . . ?
C23 N2 C20 C19 -99.92(13) . . . . ?
C24 N2 C20 C19 141.09(12) . . . . ?
Ga1 N2 C20 C19 26.56(14) . . . . ?
C23 N2 C20 C21 24.87(15) . . . . ?
C24 N2 C20 C21 -94.12(14) . . . . ?
Ga1 N2 C20 C21 151.35(10) . . . . ?
N1 C19 C20 N2 -46.06(15) . . . . ?
C18 C19 C20 N2 72.73(16) . . . . ?
N1 C19 C20 C21 -165.81(12) . . . . ?
C18 C19 C20 C21 -47.02(19) . . . . ?
N2 C20 C21 C22 -4.04(18) . . . . ?
C19 C20 C21 C22 118.21(16) . . . . ?
C20 C21 C22 C23 -18.1(2) . . . . ?
C20 N2 C23 C22 -36.66(16) . . . . ?
C24 N2 C23 C22 80.58(15) . . . . ?
Ga1 N2 C23 C22 -163.55(12) . . . . ?
C21 C22 C23 N2 33.78(19) . . . . ?
C23 N2 C24 C25 49.29(15) . . . . ?
C20 N2 C24 C25 164.33(11) . . . . ?
Ga1 N2 C24 C25 -73.44(12) . . . . ?
N2 C24 C25 C26 -135.70(13) . . . . ?
N2 C24 C25 C30 44.53(18) . . . . ?
C30 C25 C26 C27 0.7(2) . . . . ?
C24 C25 C26 C27 -179.10(14) . . . . ?
C25 C26 C27 C28 -2.9(2) . . . . ?
C25 C26 C27 C31 175.37(15) . . . . ?
C26 C27 C28 C29 1.7(3) . . . . ?
C31 C27 C28 C29 -176.66(16) . . . . ?
C27 C28 C29 C30 1.8(2) . . . . ?
C27 C28 C29 C35 -175.68(16) . . . . ?
Ga1 O2 C30 C25 -2.4(2) . . . . ?
Ga1 O2 C30 C29 174.83(10) . . . . ?
C26 C25 C30 O2 -179.80(13) . . . . ?
C24 C25 C30 O2 0.0(2) . . . . ?
C26 C25 C30 C29 2.9(2) . . . . ?
C24 C25 C30 C29 -177.33(13) . . . . ?
C28 C29 C30 O2 178.65(14) . . . . ?
C35 C29 C30 O2 -3.8(2) . . . . ?
C28 C29 C30 C25 -4.0(2) . . . . ?
C35 C29 C30 C25 173.49(14) . . . . ?
C26 C27 C31 C33 126.54(19) . . . . ?
C28 C27 C31 C33 -55.3(2) . . . . ?
C26 C27 C31 C34 -113.69(18) . . . . ?
C28 C27 C31 C34 64.5(2) . . . . ?
C26 C27 C31 C32 4.4(3) . . . . ?
C28 C27 C31 C32 -177.43(19) . . . . ?
C28 C29 C35 C37 -122.10(16) . . . . ?
C30 C29 C35 C37 60.50(19) . . . . ?
C28 C29 C35 C38 -2.1(2) . . . . ?
C30 C29 C35 C38 -179.53(16) . . . . ?
C28 C29 C35 C36 116.34(16) . . . . ?
C30 C29 C35 C36 -61.06(19) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_In_1_Cl
_database_code_depnum_ccdc_archive 'CCDC 1510496'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 Cl In N2 O2'
_chemical_formula_weight         725.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.3467(3)
_cell_length_b                   15.8230(4)
_cell_length_c                   19.2186(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.865(3)
_cell_angle_gamma                90
_cell_volume                     3741.05(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30112
_cell_measurement_theta_min      3.4010
_cell_measurement_theta_max      75.6100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.950
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_T_min  0.83475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51666
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.624
_diffrn_reflns_theta_max         73.091
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7472
_reflns_number_gt                7147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+1.3641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7472
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_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 -0.01433(2) 0.08179(2) 0.36184(2) 0.01516(4) Uani 1 1 d . . . . .
Cl1 Cl -0.05341(4) 0.19084(2) 0.27909(2) 0.03310(9) Uani 1 1 d . . . . .
O1 O 0.00160(8) 0.14358(6) 0.45750(5) 0.01918(19) Uani 1 1 d . . . . .
N1 N -0.16833(9) 0.02071(7) 0.39450(6) 0.0167(2) Uani 1 1 d . . . . .
C1 C -0.08277(11) 0.16877(9) 0.49246(7) 0.0168(2) Uani 1 1 d . . . . .
O2 O 0.14898(8) 0.05498(6) 0.37738(5) 0.01924(19) Uani 1 1 d . . . . .
N2 N -0.03113(9) -0.03856(7) 0.28975(6) 0.0176(2) Uani 1 1 d . . . . .
C2 C -0.08556(11) 0.25019(9) 0.52354(7) 0.0184(3) Uani 1 1 d . . . . .
C3 C -0.17606(12) 0.27022(9) 0.55949(7) 0.0205(3) Uani 1 1 d . . . . .
H3 H -0.1789 0.3248 0.5798 0.025 Uiso 1 1 calc R U . . .
C4 C -0.26295(11) 0.21499(9) 0.56756(7) 0.0203(3) Uani 1 1 d . . . . .
C5 C -0.25673(11) 0.13546(9) 0.53789(7) 0.0201(3) Uani 1 1 d . . . . .
H5 H -0.3136 0.0960 0.5426 0.024 Uiso 1 1 calc R U . . .
C6 C -0.16845(11) 0.11225(9) 0.50127(7) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.00750(12) 0.31400(9) 0.51761(7) 0.0204(3) Uani 1 1 d . . . . .
C8 C 0.01496(13) 0.33880(10) 0.44091(8) 0.0276(3) Uani 1 1 d . . . . .
H8A H 0.0743 0.3793 0.4377 0.041 Uiso 1 1 calc R U . . .
H8B H -0.0537 0.3646 0.4225 0.041 Uiso 1 1 calc R U . . .
H8C H 0.0290 0.2883 0.4136 0.041 Uiso 1 1 calc R U . . .
C9 C 0.11626(13) 0.27586(10) 0.54704(9) 0.0289(3) Uani 1 1 d . . . . .
H9A H 0.1321 0.2254 0.5201 0.043 Uiso 1 1 calc R U . . .
H9B H 0.1117 0.2603 0.5961 0.043 Uiso 1 1 calc R U . . .
H9C H 0.1743 0.3175 0.5437 0.043 Uiso 1 1 calc R U . . .
C10 C -0.01025(15) 0.39523(10) 0.55875(9) 0.0322(4) Uani 1 1 d . . . . .
H10A H -0.0158 0.3812 0.6080 0.048 Uiso 1 1 calc R U . . .
H10B H -0.0775 0.4227 0.5397 0.048 Uiso 1 1 calc R U . . .
H10C H 0.0512 0.4336 0.5548 0.048 Uiso 1 1 calc R U . . .
C11 C -0.36037(12) 0.24289(10) 0.60670(8) 0.0237(3) Uani 1 1 d . . . . .
C12 C -0.43389(14) 0.16792(12) 0.62163(9) 0.0342(4) Uani 1 1 d . . . . .
H12A H -0.3911 0.1249 0.6484 0.051 Uiso 1 1 calc R U . . .
H12B H -0.4646 0.1435 0.5774 0.051 Uiso 1 1 calc R U . . .
H12C H -0.4929 0.1875 0.6486 0.051 Uiso 1 1 calc R U . . .
C13 C -0.42811(17) 0.30744(15) 0.56278(11) 0.0460(5) Uani 1 1 d . . . . .
H13A H -0.4540 0.2820 0.5179 0.069 Uiso 1 1 calc R U . . .
H13B H -0.3832 0.3569 0.5545 0.069 Uiso 1 1 calc R U . . .
H13C H -0.4905 0.3248 0.5877 0.069 Uiso 1 1 calc R U . . .
C14 C -0.32107(15) 0.28222(13) 0.67715(9) 0.0361(4) Uani 1 1 d . . . . .
H14A H -0.3839 0.2975 0.7024 0.054 Uiso 1 1 calc R U . . .
H14B H -0.2783 0.3330 0.6694 0.054 Uiso 1 1 calc R U . . .
H14C H -0.2759 0.2414 0.7047 0.054 Uiso 1 1 calc R U . . .
C15 C -0.16241(11) 0.02404(9) 0.47336(7) 0.0184(3) Uani 1 1 d . . . . .
H15A H -0.2230 -0.0096 0.4897 0.022 Uiso 1 1 calc R U . . .
H15B H -0.0935 -0.0022 0.4925 0.022 Uiso 1 1 calc R U . . .
C16 C -0.27486(12) 0.05510(9) 0.36461(8) 0.0220(3) Uani 1 1 d . . . . .
H16A H -0.2719 0.0697 0.3147 0.026 Uiso 1 1 calc R U . . .
H16B H -0.2948 0.1062 0.3903 0.026 Uiso 1 1 calc R U . . .
C17 C -0.35725(12) -0.01662(10) 0.37317(9) 0.0276(3) Uani 1 1 d . . . . .
H17A H -0.4116 -0.0190 0.3323 0.033 Uiso 1 1 calc R U . . .
H17B H -0.3957 -0.0079 0.4158 0.033 Uiso 1 1 calc R U . . .
C18 C -0.28916(12) -0.09900(10) 0.37897(8) 0.0248(3) Uani 1 1 d . . . . .
H18A H -0.2967 -0.1274 0.4242 0.030 Uiso 1 1 calc R U . . .
H18B H -0.3127 -0.1385 0.3407 0.030 Uiso 1 1 calc R U . . .
C19 C -0.17063(11) -0.07043(8) 0.37340(7) 0.0183(3) Uani 1 1 d . . . . .
H19 H -0.1220 -0.1031 0.4079 0.022 Uiso 1 1 calc R U . . .
C20 C -0.13403(12) -0.08551(8) 0.30007(8) 0.0195(3) Uani 1 1 d . . . . .
H20 H -0.1170 -0.1471 0.2968 0.023 Uiso 1 1 calc R U . . .
C21 C -0.21389(13) -0.06362(11) 0.23583(8) 0.0264(3) Uani 1 1 d . . . . .
H21A H -0.2309 -0.1145 0.2070 0.032 Uiso 1 1 calc R U . . .
H21B H -0.2825 -0.0401 0.2508 0.032 Uiso 1 1 calc R U . . .
C22 C -0.15434(13) 0.00219(11) 0.19482(8) 0.0284(3) Uani 1 1 d . . . . .
H22A H -0.1736 -0.0035 0.1440 0.034 Uiso 1 1 calc R U . . .
H22B H -0.1715 0.0603 0.2095 0.034 Uiso 1 1 calc R U . . .
C23 C -0.03597(13) -0.01860(10) 0.21351(7) 0.0244(3) Uani 1 1 d . . . . .
H23A H -0.0132 -0.0678 0.1865 0.029 Uiso 1 1 calc R U . . .
H23B H 0.0111 0.0302 0.2046 0.029 Uiso 1 1 calc R U . . .
C24 C 0.06699(12) -0.09170(9) 0.31069(7) 0.0194(3) Uani 1 1 d . . . . .
H24A H 0.0592 -0.1476 0.2877 0.023 Uiso 1 1 calc R U . . .
H24B H 0.0727 -0.1007 0.3618 0.023 Uiso 1 1 calc R U . . .
C25 C 0.16818(11) -0.04903(9) 0.29009(7) 0.0197(3) Uani 1 1 d . . . . .
C26 C 0.22100(13) -0.08032(9) 0.23415(8) 0.0235(3) Uani 1 1 d . . . . .
H26 H 0.1944 -0.1301 0.2109 0.028 Uiso 1 1 calc R U . . .
C27 C 0.31160(12) -0.04006(10) 0.21185(8) 0.0247(3) Uani 1 1 d . . . . .
C28 C 0.34844(12) 0.03212(10) 0.24867(8) 0.0254(3) Uani 1 1 d . . . . .
H28 H 0.4110 0.0600 0.2344 0.030 Uiso 1 1 calc R U . . .
C29 C 0.29881(12) 0.06579(10) 0.30525(8) 0.0220(3) Uani 1 1 d . . . . .
C30 C 0.20437(11) 0.02492(9) 0.32511(7) 0.0187(3) Uani 1 1 d . . . . .
C31 C 0.36737(14) -0.07021(12) 0.14779(9) 0.0322(4) Uani 1 1 d . . . . .
C32 C 0.32935(15) -0.15926(13) 0.12508(10) 0.0396(4) Uani 1 1 d . . . . .
H32A H 0.2518 -0.1578 0.1093 0.059 Uiso 1 1 calc R U . . .
H32B H 0.3413 -0.1982 0.1646 0.059 Uiso 1 1 calc R U . . .
H32C H 0.3707 -0.1786 0.0867 0.059 Uiso 1 1 calc R U . . .
C33 C 0.3393(2) -0.00836(17) 0.08743(10) 0.0556(6) Uani 1 1 d . . . . .
H33A H 0.3769 -0.0256 0.0468 0.083 Uiso 1 1 calc R U . . .
H33B H 0.3625 0.0487 0.1018 0.083 Uiso 1 1 calc R U . . .
H33C H 0.2606 -0.0088 0.0752 0.083 Uiso 1 1 calc R U . . .
C34 C 0.49106(16) -0.07285(15) 0.16464(12) 0.0480(5) Uani 1 1 d . . . . .
H34A H 0.5087 -0.1094 0.2052 0.072 Uiso 1 1 calc R U . . .
H34B H 0.5181 -0.0156 0.1752 0.072 Uiso 1 1 calc R U . . .
H34C H 0.5255 -0.0952 0.1243 0.072 Uiso 1 1 calc R U . . .
C35 C 0.34444(13) 0.14427(10) 0.34434(9) 0.0265(3) Uani 1 1 d . . . . .
C36 C 0.44769(16) 0.17789(12) 0.31454(11) 0.0416(4) Uani 1 1 d . . . . .
H36A H 0.5041 0.1341 0.3185 0.062 Uiso 1 1 calc R U . . .
H36B H 0.4736 0.2280 0.3408 0.062 Uiso 1 1 calc R U . . .
H36C H 0.4312 0.1929 0.2653 0.062 Uiso 1 1 calc R U . . .
C37 C 0.37416(15) 0.12221(12) 0.42138(9) 0.0361(4) Uani 1 1 d . . . . .
H37A H 0.3088 0.1038 0.4427 0.054 Uiso 1 1 calc R U . . .
H37B H 0.4046 0.1722 0.4460 0.054 Uiso 1 1 calc R U . . .
H37C H 0.4280 0.0766 0.4246 0.054 Uiso 1 1 calc R U . . .
C38 C 0.26049(16) 0.21607(11) 0.33960(12) 0.0409(4) Uani 1 1 d . . . . .
H38A H 0.2390 0.2286 0.2904 0.061 Uiso 1 1 calc R U . . .
H38B H 0.2925 0.2666 0.3625 0.061 Uiso 1 1 calc R U . . .
H38C H 0.1964 0.1988 0.3629 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.0574(10) . ?
In1 O1 2.0768(9) . ?
In1 N1 2.2684(11) . ?
In1 N2 2.3539(11) . ?
In1 Cl1 2.3683(4) . ?
O1 C1 1.3469(16) . ?
N1 C16 1.4925(17) . ?
N1 C19 1.4978(17) . ?
N1 C15 1.5120(16) . ?
C1 C6 1.4064(19) . ?
C1 C2 1.4216(19) . ?
O2 C30 1.3488(17) . ?
N2 C23 1.4950(17) . ?
N2 C20 1.4993(18) . ?
N2 C24 1.5013(18) . ?
C2 C3 1.3991(19) . ?
C2 C7 1.5410(19) . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 C11 1.5367(18) . ?
C5 C6 1.3958(19) . ?
C5 H5 0.9500 . ?
C6 C15 1.4994(19) . ?
C7 C10 1.534(2) . ?
C7 C8 1.536(2) . ?
C7 C9 1.536(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.528(2) . ?
C11 C14 1.531(2) . ?
C11 C12 1.535(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 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.542(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.550(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5440(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5347(19) . ?
C19 H19 1.0000 . ?
C20 C21 1.552(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.531(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.511(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.502(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.395(2) . ?
C25 C30 1.404(2) . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(2) . ?
C27 C31 1.537(2) . ?
C28 C29 1.398(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.414(2) . ?
C29 C35 1.534(2) . ?
C31 C34 1.535(3) . ?
C31 C33 1.535(3) . ?
C31 C32 1.537(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.535(2) . ?
C35 C38 1.535(2) . ?
C35 C36 1.536(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In1 O1 87.17(4) . . ?
O2 In1 N1 134.92(4) . . ?
O1 In1 N1 88.53(4) . . ?
O2 In1 N2 87.42(4) . . ?
O1 In1 N2 154.02(4) . . ?
N1 In1 N2 77.53(4) . . ?
O2 In1 Cl1 112.89(3) . . ?
O1 In1 Cl1 104.48(3) . . ?
N1 In1 Cl1 111.62(3) . . ?
N2 In1 Cl1 101.03(3) . . ?
C1 O1 In1 124.18(8) . . ?
C16 N1 C19 104.54(10) . . ?
C16 N1 C15 109.82(11) . . ?
C19 N1 C15 107.64(10) . . ?
C16 N1 In1 118.05(8) . . ?
C19 N1 In1 109.42(8) . . ?
C15 N1 In1 106.98(8) . . ?
O1 C1 C6 119.56(12) . . ?
O1 C1 C2 121.67(12) . . ?
C6 C1 C2 118.72(12) . . ?
C30 O2 In1 121.15(8) . . ?
C23 N2 C20 105.69(11) . . ?
C23 N2 C24 110.20(11) . . ?
C20 N2 C24 111.14(11) . . ?
C23 N2 In1 113.59(9) . . ?
C20 N2 In1 110.87(8) . . ?
C24 N2 In1 105.46(8) . . ?
C3 C2 C1 117.49(13) . . ?
C3 C2 C7 121.32(12) . . ?
C1 C2 C7 121.19(12) . . ?
C2 C3 C4 124.32(13) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.78(13) . . ?
C5 C4 C11 122.35(13) . . ?
C3 C4 C11 120.86(13) . . ?
C4 C5 C6 121.27(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 121.39(13) . . ?
C5 C6 C15 119.34(12) . . ?
C1 C6 C15 119.22(12) . . ?
C10 C7 C8 107.66(13) . . ?
C10 C7 C9 107.34(13) . . ?
C8 C7 C9 109.40(13) . . ?
C10 C7 C2 111.76(12) . . ?
C8 C7 C2 110.13(12) . . ?
C9 C7 C2 110.46(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 109.53(16) . . ?
C13 C11 C12 108.37(15) . . ?
C14 C11 C12 107.27(13) . . ?
C13 C11 C4 109.63(12) . . ?
C14 C11 C4 110.31(13) . . ?
C12 C11 C4 111.66(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 N1 113.04(11) . . ?
C6 C15 H15A 109.0 . . ?
N1 C15 H15A 109.0 . . ?
C6 C15 H15B 109.0 . . ?
N1 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 C17 104.98(11) . . ?
N1 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
N1 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 105.54(12) . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
C19 C18 C17 105.09(12) . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
N1 C19 C20 113.45(11) . . ?
N1 C19 C18 105.03(11) . . ?
C20 C19 C18 111.89(12) . . ?
N1 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
C18 C19 H19 108.8 . . ?
N2 C20 C19 111.30(11) . . ?
N2 C20 C21 105.81(11) . . ?
C19 C20 C21 118.62(12) . . ?
N2 C20 H20 106.8 . . ?
C19 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
C22 C21 C20 105.11(12) . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C21 103.09(13) . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
N2 C23 C22 103.67(12) . . ?
N2 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
N2 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
N2 C24 C25 110.36(11) . . ?
N2 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N2 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C30 120.98(13) . . ?
C26 C25 C24 119.82(13) . . ?
C30 C25 C24 119.10(12) . . ?
C27 C26 C25 121.16(14) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 117.06(13) . . ?
C26 C27 C31 122.22(15) . . ?
C28 C27 C31 120.67(14) . . ?
C29 C28 C27 124.01(14) . . ?
C29 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
C28 C29 C30 117.49(14) . . ?
C28 C29 C35 121.50(14) . . ?
C30 C29 C35 121.01(13) . . ?
O2 C30 C25 119.34(12) . . ?
O2 C30 C29 121.44(13) . . ?
C25 C30 C29 119.21(13) . . ?
C34 C31 C33 109.49(18) . . ?
C34 C31 C27 110.18(15) . . ?
C33 C31 C27 108.66(14) . . ?
C34 C31 C32 108.03(15) . . ?
C33 C31 C32 109.02(17) . . ?
C27 C31 C32 111.43(15) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 C37 109.64(13) . . ?
C29 C35 C38 110.61(14) . . ?
C37 C35 C38 109.29(15) . . ?
C29 C35 C36 112.32(14) . . ?
C37 C35 C36 107.48(15) . . ?
C38 C35 C36 107.41(15) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C1 C6 47.55(16) . . . . ?
In1 O1 C1 C2 -135.22(11) . . . . ?
O1 C1 C2 C3 -179.26(12) . . . . ?
C6 C1 C2 C3 -2.00(19) . . . . ?
O1 C1 C2 C7 0.9(2) . . . . ?
C6 C1 C2 C7 178.19(12) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C7 C2 C3 C4 -179.28(13) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C11 -178.79(13) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C11 C4 C5 C6 178.58(13) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C15 176.79(13) . . . . ?
O1 C1 C6 C5 179.20(12) . . . . ?
C2 C1 C6 C5 1.9(2) . . . . ?
O1 C1 C6 C15 1.85(19) . . . . ?
C2 C1 C6 C15 -175.46(12) . . . . ?
C3 C2 C7 C10 3.5(2) . . . . ?
C1 C2 C7 C10 -176.66(13) . . . . ?
C3 C2 C7 C8 -116.07(15) . . . . ?
C1 C2 C7 C8 63.73(17) . . . . ?
C3 C2 C7 C9 122.97(15) . . . . ?
C1 C2 C7 C9 -57.22(17) . . . . ?
C5 C4 C11 C13 -108.05(18) . . . . ?
C3 C4 C11 C13 71.09(19) . . . . ?
C5 C4 C11 C14 131.25(16) . . . . ?
C3 C4 C11 C14 -49.62(19) . . . . ?
C5 C4 C11 C12 12.1(2) . . . . ?
C3 C4 C11 C12 -168.80(14) . . . . ?
C5 C6 C15 N1 115.82(14) . . . . ?
C1 C6 C15 N1 -66.78(16) . . . . ?
C16 N1 C15 C6 -62.23(14) . . . . ?
C19 N1 C15 C6 -175.47(11) . . . . ?
In1 N1 C15 C6 67.02(12) . . . . ?
C19 N1 C16 C17 37.47(14) . . . . ?
C15 N1 C16 C17 -77.76(13) . . . . ?
In1 N1 C16 C17 159.29(9) . . . . ?
N1 C16 C17 C18 -22.73(15) . . . . ?
C16 C17 C18 C19 -0.04(16) . . . . ?
C16 N1 C19 C20 84.95(13) . . . . ?
C15 N1 C19 C20 -158.30(11) . . . . ?
In1 N1 C19 C20 -42.38(13) . . . . ?
C16 N1 C19 C18 -37.55(14) . . . . ?
C15 N1 C19 C18 79.20(13) . . . . ?
In1 N1 C19 C18 -164.88(9) . . . . ?
C17 C18 C19 N1 22.72(15) . . . . ?
C17 C18 C19 C20 -100.78(14) . . . . ?
C23 N2 C20 C19 -150.22(11) . . . . ?
C24 N2 C20 C19 90.24(13) . . . . ?
In1 N2 C20 C19 -26.72(13) . . . . ?
C23 N2 C20 C21 -20.06(14) . . . . ?
C24 N2 C20 C21 -139.61(11) . . . . ?
In1 N2 C20 C21 103.43(10) . . . . ?
N1 C19 C20 N2 47.03(15) . . . . ?
C18 C19 C20 N2 165.65(11) . . . . ?
N1 C19 C20 C21 -76.06(16) . . . . ?
C18 C19 C20 C21 42.56(17) . . . . ?
N2 C20 C21 C22 -5.00(15) . . . . ?
C19 C20 C21 C22 120.78(14) . . . . ?
C20 C21 C22 C23 27.67(15) . . . . ?
C20 N2 C23 C22 37.93(14) . . . . ?
C24 N2 C23 C22 158.10(12) . . . . ?
In1 N2 C23 C22 -83.83(12) . . . . ?
C21 C22 C23 N2 -40.41(15) . . . . ?
C23 N2 C24 C25 54.72(15) . . . . ?
C20 N2 C24 C25 171.54(11) . . . . ?
In1 N2 C24 C25 -68.24(11) . . . . ?
N2 C24 C25 C26 -107.06(15) . . . . ?
N2 C24 C25 C30 69.22(16) . . . . ?
C30 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C26 C27 176.98(13) . . . . ?
C25 C26 C27 C28 1.1(2) . . . . ?
C25 C26 C27 C31 -176.41(14) . . . . ?
C26 C27 C28 C29 -0.8(2) . . . . ?
C31 C27 C28 C29 176.76(15) . . . . ?
C27 C28 C29 C30 -1.4(2) . . . . ?
C27 C28 C29 C35 178.86(14) . . . . ?
In1 O2 C30 C25 -55.81(16) . . . . ?
In1 O2 C30 C29 124.85(12) . . . . ?
C26 C25 C30 O2 177.66(13) . . . . ?
C24 C25 C30 O2 1.4(2) . . . . ?
C26 C25 C30 C29 -3.0(2) . . . . ?
C24 C25 C30 C29 -179.22(13) . . . . ?
C28 C29 C30 O2 -177.46(13) . . . . ?
C35 C29 C30 O2 2.3(2) . . . . ?
C28 C29 C30 C25 3.2(2) . . . . ?
C35 C29 C30 C25 -177.02(13) . . . . ?
C26 C27 C31 C34 -134.13(18) . . . . ?
C28 C27 C31 C34 48.5(2) . . . . ?
C26 C27 C31 C33 105.9(2) . . . . ?
C28 C27 C31 C33 -71.5(2) . . . . ?
C26 C27 C31 C32 -14.2(2) . . . . ?
C28 C27 C31 C32 168.35(15) . . . . ?
C28 C29 C35 C37 -120.13(16) . . . . ?
C30 C29 C35 C37 60.09(19) . . . . ?
C28 C29 C35 C38 119.27(17) . . . . ?
C30 C29 C35 C38 -60.50(19) . . . . ?
C28 C29 C35 C36 -0.7(2) . . . . ?
C30 C29 C35 C36 179.51(15) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.605
_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_Al_2_Cl
_database_code_depnum_ccdc_archive 'CCDC 1510497'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H64.50 Al Cl N2 O2'
_chemical_formula_weight         649.85

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   33.7559(5)
_cell_length_b                   13.9577(2)
_cell_length_c                   17.7422(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.820(2)
_cell_angle_gamma                90
_cell_volume                     8150.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37246
_cell_measurement_theta_min      3.4280
_cell_measurement_theta_max      73.3300

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_F_000             2844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_T_min  0.76407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            82822
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.439
_diffrn_reflns_theta_max         73.379
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8175
_reflns_number_gt                7660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²+19.1984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8175
_refine_ls_number_parameters     487
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.2122
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.097
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.78700(2) 0.46356(4) 0.27956(3) 0.03466(19) Uani 1 1 d . . . . .
Al1 Al 0.75501(2) 0.37342(5) 0.34628(4) 0.02346(19) Uani 1 1 d . . . . .
O1 O 0.71119(5) 0.44286(13) 0.34925(10) 0.0315(4) Uani 1 1 d . . . . .
O2 O 0.77436(5) 0.38712(11) 0.44599(9) 0.0254(4) Uani 1 1 d . . . . .
N1 N 0.71894(6) 0.28844(15) 0.26449(12) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.79441(6) 0.24610(14) 0.35048(11) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.67676(8) 0.46383(18) 0.29825(15) 0.0299(5) Uani 1 1 d . . . . .
C2 C 0.64885(8) 0.53134(18) 0.31686(15) 0.0313(5) Uani 1 1 d . . . . .
C3 C 0.61320(8) 0.5490(2) 0.26227(17) 0.0364(6) Uani 1 1 d . . . . .
H3 H 0.5947 0.5945 0.2746 0.044 Uiso 1 1 calc R U . . .
C4 C 0.60299(8) 0.5034(2) 0.18980(17) 0.0411(6) Uani 1 1 d . . . . .
C5 C 0.63084(8) 0.4390(2) 0.17344(16) 0.0393(6) Uani 1 1 d . . . . .
H5 H 0.6250 0.4070 0.1250 0.047 Uiso 1 1 calc R U . . .
C6 C 0.66722(8) 0.4194(2) 0.22545(15) 0.0334(5) Uani 1 1 d . . . . .
C7 C 0.65812(8) 0.58338(18) 0.39502(15) 0.0310(5) Uani 1 1 d . . . . .
C8 C 0.69720(8) 0.64234(19) 0.40269(17) 0.0347(6) Uani 1 1 d . . . . .
H8A H 0.7037 0.6736 0.4534 0.052 Uiso 1 1 calc R U . . .
H8B H 0.6932 0.6911 0.3620 0.052 Uiso 1 1 calc R U . . .
H8C H 0.7196 0.5999 0.3976 0.052 Uiso 1 1 calc R U . . .
C9 C 0.66312(9) 0.51131(19) 0.46174(16) 0.0364(6) Uani 1 1 d . . . . .
H9A H 0.6710 0.5454 0.5111 0.055 Uiso 1 1 calc R U . . .
H9B H 0.6842 0.4647 0.4575 0.055 Uiso 1 1 calc R U . . .
H9C H 0.6373 0.4778 0.4593 0.055 Uiso 1 1 calc R U . . .
C10 C 0.62390(9) 0.6527(2) 0.40363(19) 0.0417(6) Uani 1 1 d . . . . .
H10A H 0.5984 0.6172 0.3979 0.063 Uiso 1 1 calc R U . . .
H10B H 0.6208 0.7023 0.3637 0.063 Uiso 1 1 calc R U . . .
H10C H 0.6307 0.6827 0.4548 0.063 Uiso 1 1 calc R U . . .
C11 C 0.56241(9) 0.5242(2) 0.13281(18) 0.0517(8) Uani 1 1 d D . . . .
C12 C 0.55720(19) 0.4637(7) 0.0607(4) 0.118(4) Uani 0.75 1 d D . P A 1
H12A H 0.5801 0.4746 0.0362 0.177 Uiso 0.75 1 calc R U P A 1
H12B H 0.5563 0.3958 0.0745 0.177 Uiso 0.75 1 calc R U P A 1
H12C H 0.5318 0.4812 0.0247 0.177 Uiso 0.75 1 calc R U P A 1
C13 C 0.56202(17) 0.6262(5) 0.1052(5) 0.093(2) Uani 0.75 1 d D U P A 1
H13A H 0.5850 0.6365 0.0806 0.139 Uiso 0.75 1 calc R U P A 1
H13B H 0.5365 0.6388 0.0677 0.139 Uiso 0.75 1 calc R U P A 1
H13C H 0.5643 0.6697 0.1493 0.139 Uiso 0.75 1 calc R U P A 1
C14 C 0.52750(12) 0.5078(5) 0.1704(3) 0.0669(15) Uani 0.75 1 d D U P A 1
H14A H 0.5279 0.4412 0.1883 0.100 Uiso 0.75 1 calc R U P A 1
H14B H 0.5298 0.5511 0.2146 0.100 Uiso 0.75 1 calc R U P A 1
H14C H 0.5019 0.5201 0.1330 0.100 Uiso 0.75 1 calc R U P A 1
C15 C 0.69624(8) 0.3508(2) 0.20094(14) 0.0336(5) Uani 1 1 d . . . . .
H15A H 0.6809 0.3094 0.1592 0.040 Uiso 1 1 calc R U . . .
H15B H 0.7161 0.3879 0.1792 0.040 Uiso 1 1 calc R U . . .
C16 C 0.68945(9) 0.2331(2) 0.29888(16) 0.0371(6) Uani 1 1 d . . . . .
H16A H 0.6742 0.1890 0.2602 0.056 Uiso 1 1 calc R U . . .
H16B H 0.6706 0.2775 0.3156 0.056 Uiso 1 1 calc R U . . .
H16C H 0.7042 0.1966 0.3435 0.056 Uiso 1 1 calc R U . . .
C17 C 0.74475(8) 0.22199(18) 0.23069(15) 0.0324(5) Uani 1 1 d . . . . .
H17A H 0.7603 0.2583 0.1989 0.039 Uiso 1 1 calc R U . . .
H17B H 0.7275 0.1744 0.1971 0.039 Uiso 1 1 calc R U . . .
C18 C 0.77349(8) 0.17178(18) 0.29562(15) 0.0329(5) Uani 1 1 d . . . . .
H18A H 0.7583 0.1274 0.3224 0.039 Uiso 1 1 calc R U . . .
H18B H 0.7937 0.1343 0.2751 0.039 Uiso 1 1 calc R U . . .
C19 C 0.83398(8) 0.2684(2) 0.33035(16) 0.0354(6) Uani 1 1 d . . . . .
H19A H 0.8514 0.2115 0.3389 0.053 Uiso 1 1 calc R U . . .
H19B H 0.8473 0.3209 0.3630 0.053 Uiso 1 1 calc R U . . .
H19C H 0.8292 0.2874 0.2759 0.053 Uiso 1 1 calc R U . . .
C20 C 0.80236(8) 0.20522(17) 0.43064(14) 0.0305(5) Uani 1 1 d . . . . .
H20A H 0.7761 0.1907 0.4444 0.037 Uiso 1 1 calc R U . . .
H20B H 0.8176 0.1444 0.4319 0.037 Uiso 1 1 calc R U . . .
C21 C 0.82612(8) 0.27282(17) 0.48906(13) 0.0275(5) Uani 1 1 d . . . . .
C22 C 0.86298(8) 0.24657(19) 0.53624(15) 0.0334(5) Uani 1 1 d . . . . .
H22 H 0.8736 0.1845 0.5310 0.040 Uiso 1 1 calc R U . . .
C23 C 0.88475(8) 0.3091(2) 0.59095(15) 0.0335(5) Uani 1 1 d . . . . .
C24 C 0.86824(8) 0.40017(19) 0.59439(15) 0.0316(5) Uani 1 1 d . . . . .
H24 H 0.8828 0.4440 0.6313 0.038 Uiso 1 1 calc R U . . .
C25 C 0.83185(7) 0.43107(17) 0.54751(13) 0.0261(5) Uani 1 1 d . . . . .
C26 C 0.81018(7) 0.36537(16) 0.49305(13) 0.0244(5) Uani 1 1 d . . . . .
C27 C 0.92550(9) 0.2807(2) 0.64396(18) 0.0444(7) Uani 1 1 d . . . . .
C28 C 0.93544(17) 0.1745(4) 0.6367(4) 0.0787(17) Uani 0.8 1 d . U P B 1
H28D H 0.9432 0.1636 0.5873 0.118 Uiso 0.8 1 calc R U P B 1
H28E H 0.9115 0.1357 0.6386 0.118 Uiso 0.8 1 calc R U P B 1
H28F H 0.9580 0.1562 0.6793 0.118 Uiso 0.8 1 calc R U P B 1
C29 C 0.95790(15) 0.3468(6) 0.6328(5) 0.098(2) Uani 0.8 1 d . U P B 1
H29A H 0.9597 0.3460 0.5784 0.147 Uiso 0.8 1 calc R U P B 1
H29B H 0.9839 0.3264 0.6653 0.147 Uiso 0.8 1 calc R U P B 1
H29C H 0.9516 0.4119 0.6473 0.147 Uiso 0.8 1 calc R U P B 1
C30 C 0.92194(15) 0.2889(5) 0.7298(3) 0.0680(14) Uani 0.8 1 d . U P B 1
H30D H 0.9484 0.2759 0.7640 0.102 Uiso 0.8 1 calc R U P B 1
H30E H 0.9020 0.2423 0.7399 0.102 Uiso 0.8 1 calc R U P B 1
H30F H 0.9131 0.3538 0.7396 0.102 Uiso 0.8 1 calc R U P B 1
C31 C 0.81637(8) 0.53412(17) 0.55274(14) 0.0293(5) Uani 1 1 d . . . . .
C32 C 0.81699(9) 0.58762(19) 0.47735(16) 0.0383(6) Uani 1 1 d . . . . .
H32A H 0.8447 0.5882 0.4690 0.057 Uiso 1 1 calc R U . . .
H32B H 0.8077 0.6536 0.4810 0.057 Uiso 1 1 calc R U . . .
H32C H 0.7989 0.5552 0.4340 0.057 Uiso 1 1 calc R U . . .
C33 C 0.77319(8) 0.53302(19) 0.56676(15) 0.0339(6) Uani 1 1 d . . . . .
H33A H 0.7549 0.5017 0.5232 0.051 Uiso 1 1 calc R U . . .
H33B H 0.7641 0.5989 0.5716 0.051 Uiso 1 1 calc R U . . .
H33C H 0.7730 0.4978 0.6145 0.051 Uiso 1 1 calc R U . . .
C34 C 0.84325(9) 0.5898(2) 0.61966(17) 0.0398(6) Uani 1 1 d . . . . .
H34A H 0.8437 0.5566 0.6685 0.060 Uiso 1 1 calc R U . . .
H34B H 0.8323 0.6546 0.6218 0.060 Uiso 1 1 calc R U . . .
H34C H 0.8710 0.5939 0.6114 0.060 Uiso 1 1 calc R U . . .
C12A C 0.5357(5) 0.4380(11) 0.1317(13) 0.090(4) Uani 0.25 1 d D U P A 2
H12D H 0.5472 0.3836 0.1090 0.135 Uiso 0.25 1 calc R U P A 2
H12E H 0.5085 0.4521 0.1007 0.135 Uiso 0.25 1 calc R U P A 2
H12F H 0.5339 0.4222 0.1846 0.135 Uiso 0.25 1 calc R U P A 2
C13A C 0.5701(5) 0.565(2) 0.0595(8) 0.084(4) Uani 0.25 1 d D U P A 2
H13D H 0.5881 0.6210 0.0716 0.126 Uiso 0.25 1 calc R U P A 2
H13E H 0.5830 0.5169 0.0329 0.126 Uiso 0.25 1 calc R U P A 2
H13F H 0.5443 0.5854 0.0260 0.126 Uiso 0.25 1 calc R U P A 2
C14A C 0.5388(5) 0.6011(13) 0.1629(11) 0.099(4) Uani 0.25 1 d D U P A 2
H14D H 0.5351 0.5832 0.2143 0.149 Uiso 0.25 1 calc R U P A 2
H14E H 0.5121 0.6085 0.1277 0.149 Uiso 0.25 1 calc R U P A 2
H14F H 0.5536 0.6618 0.1662 0.149 Uiso 0.25 1 calc R U P A 2
C28A C 0.9243(6) 0.1968(18) 0.6840(13) 0.071(4) Uani 0.2 1 d . U P B 2
H28A H 0.9483 0.1927 0.7266 0.106 Uiso 0.2 1 calc R U P B 2
H28B H 0.9240 0.1422 0.6492 0.106 Uiso 0.2 1 calc R U P B 2
H28C H 0.8997 0.1956 0.7048 0.106 Uiso 0.2 1 calc R U P B 2
C29A C 0.9582(5) 0.277(2) 0.5846(15) 0.074(4) Uani 0.2 1 d . U P B 2
H29D H 0.9858 0.2672 0.6151 0.111 Uiso 0.2 1 calc R U P B 2
H29E H 0.9570 0.3381 0.5565 0.111 Uiso 0.2 1 calc R U P B 2
H29F H 0.9508 0.2246 0.5476 0.111 Uiso 0.2 1 calc R U P B 2
C30A C 0.9421(7) 0.356(2) 0.7062(16) 0.087(4) Uani 0.2 1 d . U P B 2
H30A H 0.9196 0.3840 0.7254 0.131 Uiso 0.2 1 calc R U P B 2
H30B H 0.9560 0.4068 0.6838 0.131 Uiso 0.2 1 calc R U P B 2
H30C H 0.9613 0.3257 0.7491 0.131 Uiso 0.2 1 calc R U P B 2
C35 C 0.9683(2) 0.6892(6) 0.6288(5) 0.102(3) Uani 0.75 1 d . . P C 21
H35A H 0.9466 0.6638 0.6518 0.153 Uiso 0.75 1 calc R U P C 21
H35B H 0.9728 0.7569 0.6427 0.153 Uiso 0.75 1 calc R U P C 21
H35C H 0.9934 0.6531 0.6484 0.153 Uiso 0.75 1 calc R U P C 21
C36 C 0.95610(18) 0.6795(5) 0.5415(5) 0.0822(19) Uani 0.75 1 d . . P C 21
H36A H 0.9314 0.7183 0.5219 0.099 Uiso 0.75 1 calc R U P C 21
H36B H 0.9781 0.7055 0.5187 0.099 Uiso 0.75 1 calc R U P C 21
C37 C 0.94781(15) 0.5769(4) 0.5154(4) 0.0660(14) Uani 0.75 1 d . . P C 21
H37A H 0.9725 0.5388 0.5368 0.079 Uiso 0.75 1 calc R U P C 21
H37B H 0.9259 0.5520 0.5389 0.079 Uiso 0.75 1 calc R U P C 21
C38 C 0.93607(15) 0.5590(4) 0.4309(4) 0.0679(15) Uani 0.75 1 d . . P C 21
H38A H 0.9582 0.5823 0.4071 0.081 Uiso 0.75 1 calc R U P C 21
H38B H 0.9115 0.5972 0.4090 0.081 Uiso 0.75 1 calc R U P C 21
C39 C 0.92747(16) 0.4551(5) 0.4079(3) 0.0689(15) Uani 0.75 1 d . . P C 21
H39A H 0.9516 0.4164 0.4316 0.083 Uiso 0.75 1 calc R U P C 21
H39B H 0.9046 0.4326 0.4297 0.083 Uiso 0.75 1 calc R U P C 21
C40 C 0.9175(2) 0.4369(6) 0.3243(4) 0.088(2) Uani 0.75 1 d . . P C 21
H40A H 0.8956 0.4798 0.2992 0.132 Uiso 0.75 1 calc R U P C 21
H40B H 0.9088 0.3702 0.3147 0.132 Uiso 0.75 1 calc R U P C 21
H40C H 0.9416 0.4486 0.3033 0.132 Uiso 0.75 1 calc R U P C 21


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1720(9) . ?
Al1 O2 1.7551(17) . ?
Al1 O1 1.7789(18) . ?
Al1 N1 2.052(2) . ?
Al1 N2 2.211(2) . ?
O1 C1 1.337(3) . ?
O2 C26 1.343(3) . ?
N1 C17 1.487(3) . ?
N1 C16 1.493(3) . ?
N1 C15 1.494(3) . ?
N2 C18 1.489(3) . ?
N2 C19 1.490(3) . ?
N2 C20 1.500(3) . ?
C1 C6 1.404(4) . ?
C1 C2 1.422(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.535(4) . ?
C3 C4 1.408(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 C11 1.539(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C15 1.502(4) . ?
C7 C9 1.534(3) . ?
C7 C8 1.535(4) . ?
C7 C10 1.540(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.495(4) . ?
C11 C13A 1.497(5) . ?
C11 C12A 1.502(5) . ?
C11 C13 1.504(4) . ?
C11 C14A 1.504(5) . ?
C11 C12 1.511(4) . ?
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 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.505(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.496(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.386(4) . ?
C21 C26 1.407(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(4) . ?
C23 C27 1.536(4) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.413(3) . ?
C25 C31 1.540(3) . ?
C27 C28A 1.38(2) . ?
C27 C29 1.478(6) . ?
C27 C28 1.532(6) . ?
C27 C30A 1.54(3) . ?
C27 C30 1.559(6) . ?
C27 C29A 1.69(2) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31 C33 1.532(4) . ?
C31 C32 1.536(4) . ?
C31 C34 1.536(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C35 C36 1.518(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.512(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.485(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.516(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.467(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
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
O2 Al1 O1 92.10(8) . . ?
O2 Al1 N1 143.66(9) . . ?
O1 Al1 N1 88.23(8) . . ?
O2 Al1 Cl1 111.56(7) . . ?
O1 Al1 Cl1 102.58(7) . . ?
N1 Al1 Cl1 103.78(6) . . ?
O2 Al1 N2 88.11(8) . . ?
O1 Al1 N2 159.19(9) . . ?
N1 Al1 N2 79.47(8) . . ?
Cl1 Al1 N2 96.66(6) . . ?
C1 O1 Al1 134.64(16) . . ?
C26 O2 Al1 133.19(15) . . ?
C17 N1 C16 110.2(2) . . ?
C17 N1 C15 107.89(19) . . ?
C16 N1 C15 109.4(2) . . ?
C17 N1 Al1 109.69(15) . . ?
C16 N1 Al1 110.77(16) . . ?
C15 N1 Al1 108.75(15) . . ?
C18 N2 C19 108.0(2) . . ?
C18 N2 C20 108.29(18) . . ?
C19 N2 C20 108.97(19) . . ?
C18 N2 Al1 110.10(15) . . ?
C19 N2 Al1 112.87(15) . . ?
C20 N2 Al1 108.51(14) . . ?
O1 C1 C6 120.9(2) . . ?
O1 C1 C2 120.6(2) . . ?
C6 C1 C2 118.5(2) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C7 121.1(2) . . ?
C1 C2 C7 120.7(2) . . ?
C2 C3 C4 123.7(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C11 122.3(3) . . ?
C3 C4 C11 121.1(3) . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C15 118.1(2) . . ?
C1 C6 C15 121.1(2) . . ?
C9 C7 C2 110.6(2) . . ?
C9 C7 C8 109.7(2) . . ?
C2 C7 C8 109.4(2) . . ?
C9 C7 C10 107.0(2) . . ?
C2 C7 C10 112.3(2) . . ?
C8 C7 C10 107.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13A C11 C12A 121.1(14) . . ?
C14 C11 C13 109.9(5) . . ?
C13A C11 C14A 104.0(14) . . ?
C12A C11 C14A 102.2(13) . . ?
C14 C11 C12 109.7(5) . . ?
C13 C11 C12 105.3(6) . . ?
C14 C11 C4 110.6(3) . . ?
C13A C11 C4 110.0(7) . . ?
C12A C11 C4 107.6(7) . . ?
C13 C11 C4 109.6(3) . . ?
C14A C11 C4 111.5(7) . . ?
C12 C11 C4 111.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 114.3(2) . . ?
N1 C15 H15A 108.7 . . ?
C6 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C6 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 108.5(2) . . ?
N1 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
N1 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N2 C18 C17 107.9(2) . . ?
N2 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
N2 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 111.87(19) . . ?
C21 C20 H20A 109.2 . . ?
N2 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
N2 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C26 120.9(2) . . ?
C22 C21 C20 121.5(2) . . ?
C26 C21 C20 117.5(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 116.7(2) . . ?
C22 C23 C27 121.9(2) . . ?
C24 C23 C27 121.4(2) . . ?
C25 C24 C23 124.4(2) . . ?
C25 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C24 C25 C26 117.5(2) . . ?
C24 C25 C31 121.3(2) . . ?
C26 C25 C31 121.1(2) . . ?
O2 C26 C21 118.5(2) . . ?
O2 C26 C25 122.4(2) . . ?
C21 C26 C25 119.0(2) . . ?
C29 C27 C28 114.2(5) . . ?
C28A C27 C23 114.3(9) . . ?
C29 C27 C23 110.2(3) . . ?
C28 C27 C23 112.4(3) . . ?
C28A C27 C30A 105.0(15) . . ?
C23 C27 C30A 113.4(8) . . ?
C29 C27 C30 107.8(5) . . ?
C28 C27 C30 102.7(4) . . ?
C23 C27 C30 109.1(3) . . ?
C28A C27 C29A 113.4(14) . . ?
C23 C27 C29A 104.2(7) . . ?
C30A C27 C29A 106.4(15) . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
H28D C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30D 109.5 . . ?
C27 C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C27 C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C33 C31 C32 110.1(2) . . ?
C33 C31 C34 107.4(2) . . ?
C32 C31 C34 107.9(2) . . ?
C33 C31 C25 110.4(2) . . ?
C32 C31 C25 109.3(2) . . ?
C34 C31 C25 111.7(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 112.7(6) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 117.3(5) . . ?
C38 C37 H37A 108.0 . . ?
C36 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C36 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
C37 C38 C39 115.2(5) . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 C38 115.1(5) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 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
O2 Al1 O1 C1 -172.9(2) . . . . ?
N1 Al1 O1 C1 -29.3(2) . . . . ?
Cl1 Al1 O1 C1 74.5(2) . . . . ?
N2 Al1 O1 C1 -82.7(3) . . . . ?
O1 Al1 O2 C26 -171.0(2) . . . . ?
N1 Al1 O2 C26 99.2(2) . . . . ?
Cl1 Al1 O2 C26 -66.6(2) . . . . ?
N2 Al1 O2 C26 29.8(2) . . . . ?
Al1 O1 C1 C6 7.1(4) . . . . ?
Al1 O1 C1 C2 -173.27(18) . . . . ?
O1 C1 C2 C3 -178.8(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
O1 C1 C2 C7 1.5(4) . . . . ?
C6 C1 C2 C7 -178.9(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C7 C2 C3 C4 -179.8(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C4 C11 178.3(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C11 C4 C5 C6 -179.1(3) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 C15 -177.8(3) . . . . ?
O1 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
O1 C1 C6 C15 -3.1(4) . . . . ?
C2 C1 C6 C15 177.3(2) . . . . ?
C3 C2 C7 C9 120.1(3) . . . . ?
C1 C2 C7 C9 -60.2(3) . . . . ?
C3 C2 C7 C8 -118.8(3) . . . . ?
C1 C2 C7 C8 60.9(3) . . . . ?
C3 C2 C7 C10 0.7(3) . . . . ?
C1 C2 C7 C10 -179.6(2) . . . . ?
C5 C4 C11 C14 124.5(4) . . . . ?
C3 C4 C11 C14 -54.8(5) . . . . ?
C5 C4 C11 C13A -61.9(13) . . . . ?
C3 C4 C11 C13A 118.9(13) . . . . ?
C5 C4 C11 C12A 71.9(12) . . . . ?
C3 C4 C11 C12A -107.4(12) . . . . ?
C5 C4 C11 C13 -114.2(5) . . . . ?
C3 C4 C11 C13 66.5(5) . . . . ?
C5 C4 C11 C14A -176.8(11) . . . . ?
C3 C4 C11 C14A 4.0(11) . . . . ?
C5 C4 C11 C12 2.0(6) . . . . ?
C3 C4 C11 C12 -177.2(5) . . . . ?
C17 N1 C15 C6 177.4(2) . . . . ?
C16 N1 C15 C6 57.4(3) . . . . ?
Al1 N1 C15 C6 -63.7(2) . . . . ?
C5 C6 C15 N1 -144.2(2) . . . . ?
C1 C6 C15 N1 36.9(4) . . . . ?
C16 N1 C17 C18 -71.1(3) . . . . ?
C15 N1 C17 C18 169.5(2) . . . . ?
Al1 N1 C17 C18 51.2(2) . . . . ?
C19 N2 C18 C17 -95.3(2) . . . . ?
C20 N2 C18 C17 146.8(2) . . . . ?
Al1 N2 C18 C17 28.3(2) . . . . ?
N1 C17 C18 N2 -51.6(3) . . . . ?
C18 N2 C20 C21 175.8(2) . . . . ?
C19 N2 C20 C21 58.6(3) . . . . ?
Al1 N2 C20 C21 -64.7(2) . . . . ?
N2 C20 C21 C22 -122.6(2) . . . . ?
N2 C20 C21 C26 55.7(3) . . . . ?
C26 C21 C22 C23 2.4(4) . . . . ?
C20 C21 C22 C23 -179.3(2) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
C21 C22 C23 C27 179.6(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C27 C23 C24 C25 179.1(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C23 C24 C25 C31 -177.7(2) . . . . ?
Al1 O2 C26 C21 -49.4(3) . . . . ?
Al1 O2 C26 C25 132.2(2) . . . . ?
C22 C21 C26 O2 179.9(2) . . . . ?
C20 C21 C26 O2 1.6(3) . . . . ?
C22 C21 C26 C25 -1.6(4) . . . . ?
C20 C21 C26 C25 -179.9(2) . . . . ?
C24 C25 C26 O2 178.7(2) . . . . ?
C31 C25 C26 O2 -3.3(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C31 C25 C26 C21 178.3(2) . . . . ?
C22 C23 C27 C28A -53.2(13) . . . . ?
C24 C23 C27 C28A 128.2(13) . . . . ?
C22 C23 C27 C29 120.9(5) . . . . ?
C24 C23 C27 C29 -57.7(5) . . . . ?
C22 C23 C27 C28 -7.8(5) . . . . ?
C24 C23 C27 C28 173.6(4) . . . . ?
C22 C23 C27 C30A -173.6(13) . . . . ?
C24 C23 C27 C30A 7.9(14) . . . . ?
C22 C23 C27 C30 -121.0(4) . . . . ?
C24 C23 C27 C30 60.4(4) . . . . ?
C22 C23 C27 C29A 71.1(11) . . . . ?
C24 C23 C27 C29A -107.5(11) . . . . ?
C24 C25 C31 C33 -125.5(2) . . . . ?
C26 C25 C31 C33 56.6(3) . . . . ?
C24 C25 C31 C32 113.3(3) . . . . ?
C26 C25 C31 C32 -64.6(3) . . . . ?
C24 C25 C31 C34 -6.0(3) . . . . ?
C26 C25 C31 C34 176.0(2) . . . . ?
C35 C36 C37 C38 -179.3(5) . . . . ?
C36 C37 C38 C39 -179.1(5) . . . . ?
C37 C38 C39 C40 -177.6(5) . . . . ?

_refine_diff_density_max         1.402
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Ga_2_Cl
_database_code_depnum_ccdc_archive 'CCDC 1510498'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_date             2016-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H54 Cl Ga N2 O2'
_chemical_formula_sum            'C40 H68 Cl Ga N2 O2'
_chemical_formula_weight         714.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   32.9563(6)
_cell_length_b                   14.0324(2)
_cell_length_c                   17.9476(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3759(15)
_cell_angle_gamma                90
_cell_volume                     8136.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24351
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9630
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46467
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.437
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7494
_reflns_number_total             8157
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.046
_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)+(0.0575P)²+15.1669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          
;

The asymmetric unit in s16mdj50 comprises one molecule of the 
gallium complex and a region of solvent. C12-14 and C27-30 in the 
main feature were found to be disordered in 80:20 and 60:40 ratios, 
respectively. Distance and ADP restraints were employed in these 
regions, to assist convergence.
The solvent bore a strong resemblance to a molecule of hexane 
(the recrystallization solvent) but the electron density was smeared, 
and suggested that disorder, above and beyond this smearing, was also 
prevalent. Thus, an approach involving a very restrained solvent model 
was abandoned in favour of employing PLATON SQUEEZE to address the 
guest solvent. However, an allowance for one molecule of hexane in 
the motif has been made in the formula presented herein.
Residual electron density in this structure is in the region of the 
ligand based on O1 and N1. Attempts were made to model this, but at a 
site occupancy of approximately 10% for a potential minor component 
(which of the cis isomer), the merit of disorder modelling was 
questionable, and hence abandoned.
Interestingly, the raw frames of data suggested some crystal twinning. 
However, the data from integration of the data as a twin were not 
ultimately used, as the twin component refined to approximately 5%, 
with no tangible advantage to the overall convergence of the model.


;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C11 \\sim C13A-C11 \\sim C13-C11 \\sim C14A-C11 \\sim C14-C11 \\sim
C12A-C11 \\sim C30A-C27
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C12A \\sim C13A \\sim C14A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
C28 \\sim C29 \\sim C30 \\sim C28A \\sim C29A \\sim C30A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C12(0.8) H12A(0.8) H12B(0.8) H12C(0.8) C13(0.8) H13A(0.8)
 H13B(0.8) H13C(0.8) C14(0.8) H14A(0.8) H14B(0.8) H14C(0.8) C28(0.6) H28A(0.6)
 H28B(0.6) H28C(0.6) C29(0.6) H29A(0.6) H29B(0.6) H29C(0.6) C30(0.6) H30A(0.6)
 H30B(0.6) H30C(0.6) C12A(0.2) H12D(0.2) H12E(0.2) H12F(0.2) C13A(0.2)
 H13D(0.2) H13E(0.2) H13F(0.2) C14A(0.2) H14D(0.2) H14E(0.2) H14F(0.2)
 C28A(0.4) H28D(0.4) H28E(0.4) H28F(0.4) C29A(0.4) H29D(0.4) H29E(0.4)
 H29F(0.4) C30A(0.4) H30D(0.4) H30E(0.4) H30F(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C22(H22), C24(H24)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.25508(2) 0.36644(2) 0.34543(2) 0.02815(9) Uani 1 1 d . . . . .
Cl1 Cl 0.29029(2) 0.45504(4) 0.27876(3) 0.04477(15) Uani 1 1 d . . . . .
O1 O 0.20874(6) 0.44152(13) 0.34706(9) 0.0505(5) Uani 1 1 d . . . . .
O2 O 0.27119(4) 0.38611(10) 0.44845(7) 0.0300(3) Uani 1 1 d . . . . .
N1 N 0.21849(6) 0.27846(12) 0.26544(10) 0.0336(4) Uani 1 1 d . . . . .
N2 N 0.29590(6) 0.23812(12) 0.35451(10) 0.0369(4) Uani 1 1 d . . . . .
C1 C 0.17435(7) 0.45732(18) 0.29446(13) 0.0420(5) Uani 1 1 d . . . . .
C2 C 0.14454(7) 0.52271(16) 0.31031(12) 0.0358(4) Uani 1 1 d . . . . .
C3 C 0.10906(7) 0.53660(17) 0.25476(13) 0.0379(5) Uani 1 1 d . . . . .
H3 H 0.0896 0.5826 0.2643 0.046 Uiso 1 1 calc R . . . .
C4 C 0.10032(7) 0.48724(19) 0.18598(13) 0.0431(5) Uani 1 1 d . . . . .
C5 C 0.12996(8) 0.4239(2) 0.17213(13) 0.0457(5) Uani 1 1 d . . . . .
H5 H 0.1252 0.3896 0.1256 0.055 Uiso 1 1 calc R . . . .
C6 C 0.16668(7) 0.40894(18) 0.22440(13) 0.0415(5) Uani 1 1 d . . . . .
C7 C 0.15175(7) 0.57800(15) 0.38545(12) 0.0345(4) Uani 1 1 d . . . . .
C8 C 0.19152(8) 0.63649(16) 0.39440(14) 0.0415(5) Uani 1 1 d . . . . .
H8A H 0.2148 0.5941 0.3918 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.1965 0.6691 0.4436 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.1887 0.6837 0.3535 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.15509(9) 0.50799(18) 0.45214(13) 0.0459(6) Uani 1 1 d . . . . .
H9A H 0.1781 0.4639 0.4516 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.1292 0.4719 0.4473 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.1601 0.5435 0.5001 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.11614(8) 0.64682(18) 0.39040(15) 0.0456(5) Uani 1 1 d . . . . .
H10A H 0.1222 0.6808 0.4390 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.0904 0.6107 0.3867 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.1131 0.6929 0.3486 0.068 Uiso 1 1 calc GR . . . .
C11 C 0.06018(7) 0.50465(18) 0.12805(13) 0.0458(6) Uani 1 1 d D . . . .
C15 C 0.19767(8) 0.34000(18) 0.20283(12) 0.0414(5) Uani 1 1 d . . . . .
H15A H 0.1833 0.2990 0.1610 0.050 Uiso 1 1 calc R . . . .
H15B H 0.2190 0.3768 0.1833 0.050 Uiso 1 1 calc R . . . .
C16 C 0.18721(8) 0.22702(19) 0.30127(14) 0.0476(6) Uani 1 1 d . . . . .
H16A H 0.1691 0.2735 0.3191 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.2016 0.1891 0.3444 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.1706 0.1848 0.2637 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.24535(8) 0.20881(16) 0.23749(12) 0.0401(5) Uani 1 1 d . . . . .
H17A H 0.2617 0.2412 0.2042 0.048 Uiso 1 1 calc R . . . .
H17B H 0.2282 0.1592 0.2072 0.048 Uiso 1 1 calc R . . . .
C18 C 0.27413(8) 0.16316(16) 0.30354(13) 0.0429(5) Uani 1 1 d . . . . .
H18A H 0.2581 0.1220 0.3320 0.052 Uiso 1 1 calc R . . . .
H18B H 0.2946 0.1229 0.2846 0.052 Uiso 1 1 calc R . . . .
C19 C 0.33593(8) 0.25633(19) 0.33209(14) 0.0478(6) Uani 1 1 d . . . . .
H19A H 0.3530 0.1986 0.3401 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.3503 0.3083 0.3630 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.3311 0.2742 0.2783 0.072 Uiso 1 1 calc GR . . . .
C20 C 0.30305(8) 0.20439(14) 0.43553(12) 0.0377(5) Uani 1 1 d . . . . .
H20A H 0.2761 0.1915 0.4498 0.045 Uiso 1 1 calc R . . . .
H20B H 0.3189 0.1441 0.4402 0.045 Uiso 1 1 calc R . . . .
C21 C 0.32632(7) 0.27697(14) 0.48896(11) 0.0321(4) Uani 1 1 d . . . . .
C22 C 0.36452(7) 0.25481(16) 0.53395(12) 0.0373(5) Uani 1 1 d . . . . .
H22 H 0.3759 0.1932 0.5305 0.045 Uiso 1 1 calc R . . . .
C23 C 0.38624(7) 0.32086(17) 0.58365(12) 0.0376(5) Uani 1 1 d . . . . .
C24 C 0.36825(7) 0.41052(16) 0.58537(12) 0.0360(5) Uani 1 1 d . . . . .
H24 H 0.3828 0.4567 0.6192 0.043 Uiso 1 1 calc R . . . .
C25 C 0.33032(7) 0.43702(14) 0.54082(11) 0.0314(4) Uani 1 1 d . . . . .
C26 C 0.30894(6) 0.36730(14) 0.49168(10) 0.0279(4) Uani 1 1 d . . . . .
C27 C 0.42858(8) 0.2975(2) 0.63335(15) 0.0505(6) Uani 1 1 d D . . . .
C31 C 0.31332(8) 0.53849(15) 0.54424(12) 0.0387(5) Uani 1 1 d . . . . .
C32 C 0.31121(9) 0.58772(17) 0.46701(14) 0.0494(6) Uani 1 1 d . . . . .
H32A H 0.3025 0.6541 0.4704 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.2912 0.5544 0.4280 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.3386 0.5860 0.4534 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.27024(8) 0.53684(18) 0.56417(13) 0.0448(5) Uani 1 1 d . . . . .
H33A H 0.2595 0.6020 0.5635 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.2721 0.5094 0.6149 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.2516 0.4981 0.5268 0.067 Uiso 1 1 calc GR . . . .
C34 C 0.34113(10) 0.59889(18) 0.60509(16) 0.0546(7) Uani 1 1 d . . . . .
H34A H 0.3684 0.6067 0.5917 0.082 Uiso 1 1 calc GR . . . .
H34B H 0.3443 0.5670 0.6545 0.082 Uiso 1 1 calc GR . . . .
H34C H 0.3285 0.6616 0.6080 0.082 Uiso 1 1 calc GR . . . .
C12 C 0.02333(10) 0.5021(4) 0.1663(2) 0.0675(11) Uani 0.8 1 d D . P A 1
H12A H 0.0251 0.5550 0.2024 0.101 Uiso 0.8 1 calc GR . P A 1
H12B H 0.0231 0.4416 0.1935 0.101 Uiso 0.8 1 calc GR . P A 1
H12C H -0.0022 0.5079 0.1278 0.101 Uiso 0.8 1 calc GR . P A 1
C13 C 0.05368(12) 0.4302(4) 0.0644(2) 0.0820(14) Uani 0.8 1 d D U P A 1
H13A H 0.0519 0.3667 0.0862 0.123 Uiso 0.8 1 calc GR . P A 1
H13B H 0.0770 0.4322 0.0381 0.123 Uiso 0.8 1 calc GR . P A 1
H13C H 0.0280 0.4441 0.0283 0.123 Uiso 0.8 1 calc GR . P A 1
C14 C 0.06293(14) 0.6013(3) 0.0913(3) 0.0834(15) Uani 0.8 1 d D U P A 1
H14A H 0.0379 0.6124 0.0527 0.125 Uiso 0.8 1 calc GR . P A 1
H14B H 0.0872 0.6028 0.0673 0.125 Uiso 0.8 1 calc GR . P A 1
H14C H 0.0655 0.6513 0.1301 0.125 Uiso 0.8 1 calc GR . P A 1
C28 C 0.4381(2) 0.1887(6) 0.6324(4) 0.100(2) Uani 0.6 1 d . U P B 1
H28A H 0.4413 0.1699 0.5813 0.151 Uiso 0.6 1 calc GR . P B 1
H28B H 0.4153 0.1528 0.6465 0.151 Uiso 0.6 1 calc GR . P B 1
H28C H 0.4638 0.1750 0.6688 0.151 Uiso 0.6 1 calc GR . P B 1
C29 C 0.4602(2) 0.3621(8) 0.6145(6) 0.113(3) Uani 0.6 1 d . U P B 1
H29A H 0.4635 0.3504 0.5621 0.170 Uiso 0.6 1 calc GR . P B 1
H29B H 0.4867 0.3506 0.6493 0.170 Uiso 0.6 1 calc GR . P B 1
H29C H 0.4517 0.4283 0.6195 0.170 Uiso 0.6 1 calc GR . P B 1
C30 C 0.42719(18) 0.3161(6) 0.7177(3) 0.0855(18) Uani 0.6 1 d . U P B 1
H30A H 0.4536 0.2973 0.7497 0.128 Uiso 0.6 1 calc GR . P B 1
H30B H 0.4047 0.2789 0.7318 0.128 Uiso 0.6 1 calc GR . P B 1
H30C H 0.4223 0.3841 0.7250 0.128 Uiso 0.6 1 calc GR . P B 1
C12A C 0.0282(4) 0.4298(12) 0.1374(11) 0.083(4) Uani 0.2 1 d D U P A 2
H12D H 0.0004 0.4561 0.1206 0.125 Uiso 0.2 1 calc GR . P A 2
H12E H 0.0321 0.4112 0.1909 0.125 Uiso 0.2 1 calc GR . P A 2
H12F H 0.0316 0.3738 0.1065 0.125 Uiso 0.2 1 calc GR . P A 2
C13A C 0.0693(5) 0.5245(18) 0.0499(5) 0.081(3) Uani 0.2 1 d D U P A 2
H13D H 0.0493 0.4903 0.0115 0.121 Uiso 0.2 1 calc GR . P A 2
H13E H 0.0974 0.5030 0.0482 0.121 Uiso 0.2 1 calc GR . P A 2
H13F H 0.0670 0.5931 0.0397 0.121 Uiso 0.2 1 calc GR . P A 2
C14A C 0.0390(5) 0.5959(10) 0.1465(11) 0.096(5) Uani 0.2 1 d D U P A 2
H14D H 0.0580 0.6499 0.1471 0.144 Uiso 0.2 1 calc GR . P A 2
H14E H 0.0315 0.5898 0.1965 0.144 Uiso 0.2 1 calc GR . P A 2
H14F H 0.0140 0.6068 0.1078 0.144 Uiso 0.2 1 calc GR . P A 2
C28A C 0.4269(3) 0.2235(10) 0.6856(7) 0.096(3) Uani 0.4 1 d . U P B 2
H28D H 0.4113 0.2450 0.7237 0.144 Uiso 0.4 1 calc GR . P B 2
H28E H 0.4550 0.2060 0.7107 0.144 Uiso 0.4 1 calc GR . P B 2
H28F H 0.4131 0.1680 0.6586 0.144 Uiso 0.4 1 calc GR . P B 2
C29A C 0.4486(3) 0.3906(10) 0.6780(8) 0.113(3) Uani 0.4 1 d . U P B 2
H29D H 0.4281 0.4212 0.7030 0.169 Uiso 0.4 1 calc GR . P B 2
H29E H 0.4570 0.4352 0.6419 0.169 Uiso 0.4 1 calc GR . P B 2
H29F H 0.4728 0.3722 0.7163 0.169 Uiso 0.4 1 calc GR . P B 2
C30A C 0.4590(2) 0.2807(11) 0.5809(5) 0.096(3) Uani 0.4 1 d D U P B 2
H30D H 0.4873 0.2895 0.6094 0.144 Uiso 0.4 1 calc GR . P B 2
H30E H 0.4535 0.3261 0.5387 0.144 Uiso 0.4 1 calc GR . P B 2
H30F H 0.4557 0.2155 0.5609 0.144 Uiso 0.4 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.2073(6) . ?
Ga1 O1 1.8603(16) . ?
Ga1 O2 1.8411(13) . ?
Ga1 N1 2.0873(18) . ?
Ga1 N2 2.2344(18) . ?
O1 C1 1.343(3) . ?
O2 C26 1.356(2) . ?
N1 C15 1.475(3) . ?
N1 C16 1.503(3) . ?
N1 C17 1.472(3) . ?
N2 C18 1.483(3) . ?
N2 C19 1.476(3) . ?
N2 C20 1.503(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.533(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.379(4) . ?
C4 C11 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C15 1.512(3) . ?
C7 C8 1.528(3) . ?
C7 C9 1.536(3) . ?
C7 C10 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.509(3) . ?
C11 C13 1.531(3) . ?
C11 C14 1.520(3) . ?
C11 C12A 1.520(5) . ?
C11 C13A 1.516(5) . ?
C11 C14A 1.525(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.507(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.502(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.396(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 C24 1.394(3) . ?
C23 C27 1.536(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C26 1.409(3) . ?
C25 C31 1.536(3) . ?
C27 C28 1.559(8) . ?
C27 C29 1.471(8) . ?
C27 C30 1.546(6) . ?
C27 C28A 1.407(11) . ?
C27 C29A 1.605(13) . ?
C27 C30A 1.522(4) . ?
C31 C32 1.538(3) . ?
C31 C33 1.531(4) . ?
C31 C34 1.535(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 N2 96.89(5) . . ?
O1 Ga1 Cl1 102.16(7) . . ?
O1 Ga1 N1 88.92(7) . . ?
O1 Ga1 N2 159.98(9) . . ?
O2 Ga1 Cl1 112.44(5) . . ?
O2 Ga1 O1 88.53(6) . . ?
O2 Ga1 N1 142.42(7) . . ?
O2 Ga1 N2 89.84(6) . . ?
N1 Ga1 Cl1 104.74(5) . . ?
N1 Ga1 N2 80.29(7) . . ?
C1 O1 Ga1 131.62(15) . . ?
C26 O2 Ga1 126.58(12) . . ?
C15 N1 Ga1 107.25(13) . . ?
C15 N1 C16 110.62(19) . . ?
C16 N1 Ga1 109.98(13) . . ?
C17 N1 Ga1 108.81(13) . . ?
C17 N1 C15 110.48(17) . . ?
C17 N1 C16 109.65(18) . . ?
C18 N2 Ga1 108.39(13) . . ?
C18 N2 C20 109.75(17) . . ?
C19 N2 Ga1 113.48(14) . . ?
C19 N2 C18 107.73(19) . . ?
C19 N2 C20 109.90(18) . . ?
C20 N2 Ga1 107.56(13) . . ?
O1 C1 C2 119.3(2) . . ?
O1 C1 C6 121.8(2) . . ?
C6 C1 C2 118.9(2) . . ?
C1 C2 C7 120.81(19) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 121.43(19) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.2(2) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C11 121.4(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C11 121.9(2) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C15 121.8(2) . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C15 117.7(2) . . ?
C2 C7 C9 109.67(18) . . ?
C2 C7 C10 112.42(19) . . ?
C8 C7 C2 110.19(18) . . ?
C8 C7 C9 109.48(19) . . ?
C8 C7 C10 107.80(19) . . ?
C9 C7 C10 107.18(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 110.6(2) . . ?
C12 C11 C13 108.4(3) . . ?
C12 C11 C14 110.0(3) . . ?
C13 C11 C4 111.9(2) . . ?
C14 C11 C4 108.6(2) . . ?
C14 C11 C13 107.3(3) . . ?
C12A C11 C4 109.9(7) . . ?
C12A C11 C14A 101.5(12) . . ?
C13A C11 C4 110.8(6) . . ?
C13A C11 C12A 119.8(11) . . ?
C13A C11 C14A 103.2(12) . . ?
C14A C11 C4 110.9(6) . . ?
N1 C15 C6 114.57(19) . . ?
N1 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C6 C15 H15A 108.6 . . ?
C6 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
N1 C17 C18 109.99(17) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N2 C18 C17 109.67(18) . . ?
N2 C18 H18A 109.7 . . ?
N2 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 N2 111.54(17) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C22 C21 C20 120.60(19) . . ?
C22 C21 C26 120.91(19) . . ?
C26 C21 C20 118.48(18) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 116.8(2) . . ?
C22 C23 C27 121.8(2) . . ?
C24 C23 C27 121.5(2) . . ?
C23 C24 H24 117.8 . . ?
C23 C24 C25 124.4(2) . . ?
C25 C24 H24 117.8 . . ?
C24 C25 C26 117.03(19) . . ?
C24 C25 C31 121.13(19) . . ?
C26 C25 C31 121.83(18) . . ?
O2 C26 C21 119.56(18) . . ?
O2 C26 C25 120.80(18) . . ?
C21 C26 C25 119.63(19) . . ?
C23 C27 C28 111.4(3) . . ?
C23 C27 C30 109.5(3) . . ?
C23 C27 C29A 110.6(4) . . ?
C29 C27 C23 109.8(3) . . ?
C29 C27 C28 116.6(6) . . ?
C29 C27 C30 106.3(6) . . ?
C30 C27 C28 102.8(5) . . ?
C28A C27 C23 113.2(4) . . ?
C28A C27 C29A 109.5(8) . . ?
C28A C27 C30A 114.5(8) . . ?
C30A C27 C23 107.9(4) . . ?
C30A C27 C29A 100.3(8) . . ?
C25 C31 C32 109.41(18) . . ?
C33 C31 C25 110.96(19) . . ?
C33 C31 C32 109.8(2) . . ?
C33 C31 C34 107.0(2) . . ?
C34 C31 C25 111.66(19) . . ?
C34 C31 C32 107.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 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 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 O1 C1 C2 -176.91(18) . . . . ?
Ga1 O1 C1 C6 4.5(4) . . . . ?
Ga1 O2 C26 C21 -52.4(2) . . . . ?
Ga1 O2 C26 C25 129.30(17) . . . . ?
Ga1 N1 C15 C6 -66.2(2) . . . . ?
Ga1 N1 C17 C18 48.6(2) . . . . ?
Ga1 N2 C18 C17 28.9(2) . . . . ?
Ga1 N2 C20 C21 -64.2(2) . . . . ?
Cl1 Ga1 O1 C1 77.9(2) . . . . ?
Cl1 Ga1 O2 C26 -63.71(16) . . . . ?
O1 Ga1 O2 C26 -166.27(16) . . . . ?
O1 C1 C2 C3 -179.4(2) . . . . ?
O1 C1 C2 C7 2.1(4) . . . . ?
O1 C1 C6 C5 177.4(2) . . . . ?
O1 C1 C6 C15 -3.0(4) . . . . ?
O2 Ga1 O1 C1 -169.4(2) . . . . ?
N1 Ga1 O1 C1 -26.9(2) . . . . ?
N1 Ga1 O2 C26 107.42(17) . . . . ?
N1 C17 C18 N2 -51.9(3) . . . . ?
N2 Ga1 O1 C1 -83.9(3) . . . . ?
N2 Ga1 O2 C26 33.68(16) . . . . ?
N2 C20 C21 C22 -119.7(2) . . . . ?
N2 C20 C21 C26 59.5(3) . . . . ?
C1 C2 C3 C4 2.8(4) . . . . ?
C1 C2 C7 C8 58.4(3) . . . . ?
C1 C2 C7 C9 -62.2(3) . . . . ?
C1 C2 C7 C10 178.6(2) . . . . ?
C1 C6 C15 N1 40.1(3) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C1 C6 C15 178.4(2) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C2 C3 C4 C11 178.7(2) . . . . ?
C3 C2 C7 C8 -120.1(2) . . . . ?
C3 C2 C7 C9 119.3(2) . . . . ?
C3 C2 C7 C10 0.2(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C11 C12 -48.4(4) . . . . ?
C3 C4 C11 C13 -169.4(3) . . . . ?
C3 C4 C11 C14 72.4(4) . . . . ?
C3 C4 C11 C12A -96.8(10) . . . . ?
C3 C4 C11 C13A 128.6(11) . . . . ?
C3 C4 C11 C14A 14.6(11) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C15 -178.4(2) . . . . ?
C5 C4 C11 C12 133.1(3) . . . . ?
C5 C4 C11 C13 12.1(4) . . . . ?
C5 C4 C11 C14 -106.1(4) . . . . ?
C5 C4 C11 C12A 84.7(10) . . . . ?
C5 C4 C11 C13A -49.9(11) . . . . ?
C5 C4 C11 C14A -163.8(10) . . . . ?
C5 C6 C15 N1 -140.3(2) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C6 C1 C2 C7 -179.3(2) . . . . ?
C7 C2 C3 C4 -178.7(2) . . . . ?
C11 C4 C5 C6 179.2(2) . . . . ?
C15 N1 C17 C18 166.1(2) . . . . ?
C16 N1 C15 C6 53.7(3) . . . . ?
C16 N1 C17 C18 -71.7(2) . . . . ?
C17 N1 C15 C6 175.3(2) . . . . ?
C18 N2 C20 C21 178.12(19) . . . . ?
C19 N2 C18 C17 -94.3(2) . . . . ?
C19 N2 C20 C21 59.8(2) . . . . ?
C20 N2 C18 C17 146.1(2) . . . . ?
C20 C21 C22 C23 -179.8(2) . . . . ?
C20 C21 C26 O2 2.3(3) . . . . ?
C20 C21 C26 C25 -179.40(19) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C21 C22 C23 C27 -179.7(2) . . . . ?
C22 C21 C26 O2 -178.46(19) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C23 C27 C28 -11.8(5) . . . . ?
C22 C23 C27 C29 118.9(6) . . . . ?
C22 C23 C27 C30 -124.8(4) . . . . ?
C22 C23 C27 C28A -63.0(8) . . . . ?
C22 C23 C27 C29A 173.6(7) . . . . ?
C22 C23 C27 C30A 64.8(7) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C23 C24 C25 C31 -177.9(2) . . . . ?
C24 C23 C27 C28 169.5(4) . . . . ?
C24 C23 C27 C29 -59.8(6) . . . . ?
C24 C23 C27 C30 56.5(5) . . . . ?
C24 C23 C27 C28A 118.4(7) . . . . ?
C24 C23 C27 C29A -5.0(7) . . . . ?
C24 C23 C27 C30A -113.8(7) . . . . ?
C24 C25 C26 O2 177.61(18) . . . . ?
C24 C25 C26 C21 -0.7(3) . . . . ?
C24 C25 C31 C32 115.0(2) . . . . ?
C24 C25 C31 C33 -123.8(2) . . . . ?
C24 C25 C31 C34 -4.5(3) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
C26 C25 C31 C32 -63.7(3) . . . . ?
C26 C25 C31 C33 57.6(3) . . . . ?
C26 C25 C31 C34 176.9(2) . . . . ?
C27 C23 C24 C25 178.8(2) . . . . ?
C31 C25 C26 O2 -3.7(3) . . . . ?
C31 C25 C26 C21 178.00(19) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.594
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_In_2_Cl
_database_code_depnum_ccdc_archive 'CCDC 1510499'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H70 Cl In N2 O2'
_chemical_formula_weight         857.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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

_cell_length_a                   21.6467(9)
_cell_length_b                   13.1050(7)
_cell_length_c                   32.3338(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9172.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30112
_cell_measurement_theta_min      3.4010
_cell_measurement_theta_max      75.6100

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.933
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_T_min  0.50026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63191
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9393
_reflns_number_gt                8532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+6.7961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9393
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_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_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 0.13197(2) 0.02574(2) 0.46006(2) 0.01748(5) Uani 1 1 d . . . . .
Cl1 Cl 0.23462(2) 0.08705(4) 0.46574(2) 0.03200(12) Uani 1 1 d . . . . .
O1 O 0.08227(7) 0.05958(11) 0.40858(4) 0.0228(3) Uani 1 1 d . . . . .
N1 N 0.15517(8) -0.13272(13) 0.42947(5) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.09807(9) 0.03005(16) 0.37001(6) 0.0211(4) Uani 1 1 d . . . . .
O2 O 0.07779(6) 0.13002(11) 0.49185(4) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.11588(8) -0.08327(13) 0.51303(5) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.09958(9) 0.10096(16) 0.33726(6) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.11325(10) 0.06359(17) 0.29779(6) 0.0247(4) Uani 1 1 d . . . . .
H3 H 0.1136 0.1107 0.2755 0.030 Uiso 1 1 calc R U . . .
C4 C 0.12643(10) -0.03832(18) 0.28914(7) 0.0254(4) Uani 1 1 d . . . . .
C5 C 0.12574(10) -0.10586(17) 0.32242(7) 0.0252(4) Uani 1 1 d . . . . .
H5 H 0.1355 -0.1756 0.3178 0.030 Uiso 1 1 calc R U . . .
C6 C 0.11107(9) -0.07359(16) 0.36212(6) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.08613(10) 0.21447(16) 0.34472(6) 0.0247(4) Uani 1 1 d . . . . .
C8 C 0.13272(12) 0.2595(2) 0.37550(8) 0.0389(6) Uani 1 1 d . . . . .
H8A H 0.1251 0.3329 0.3786 0.058 Uiso 1 1 calc R U . . .
H8B H 0.1748 0.2486 0.3652 0.058 Uiso 1 1 calc R U . . .
H8C H 0.1280 0.2259 0.4024 0.058 Uiso 1 1 calc R U . . .
C9 C 0.02005(12) 0.2265(2) 0.36120(9) 0.0389(6) Uani 1 1 d . . . . .
H9A H -0.0092 0.1971 0.3413 0.058 Uiso 1 1 calc R U . . .
H9B H 0.0108 0.2992 0.3650 0.058 Uiso 1 1 calc R U . . .
H9C H 0.0163 0.1911 0.3878 0.058 Uiso 1 1 calc R U . . .
C10 C 0.09074(15) 0.2774(2) 0.30499(8) 0.0439(7) Uani 1 1 d . . . . .
H10A H 0.0616 0.2507 0.2845 0.066 Uiso 1 1 calc R U . . .
H10B H 0.1329 0.2731 0.2940 0.066 Uiso 1 1 calc R U . . .
H10C H 0.0807 0.3488 0.3110 0.066 Uiso 1 1 calc R U . . .
C11 C 0.13901(11) -0.0778(2) 0.24530(7) 0.0323(5) Uani 1 1 d . . . . .
C12 C 0.20210(13) -0.1309(2) 0.24359(9) 0.0459(7) Uani 1 1 d . . . . .
H12A H 0.2346 -0.0819 0.2507 0.069 Uiso 1 1 calc R U . . .
H12B H 0.2093 -0.1571 0.2156 0.069 Uiso 1 1 calc R U . . .
H12C H 0.2027 -0.1876 0.2633 0.069 Uiso 1 1 calc R U . . .
C13 C 0.13844(16) 0.0075(3) 0.21327(8) 0.0504(8) Uani 1 1 d . . . . .
H13A H 0.0976 0.0398 0.2129 0.076 Uiso 1 1 calc R U . . .
H13B H 0.1475 -0.0210 0.1859 0.076 Uiso 1 1 calc R U . . .
H13C H 0.1698 0.0584 0.2204 0.076 Uiso 1 1 calc R U . . .
C14 C 0.08870(14) -0.1555(3) 0.23397(8) 0.0482(7) Uani 1 1 d . . . . .
H14A H 0.0898 -0.2124 0.2536 0.072 Uiso 1 1 calc R U . . .
H14B H 0.0961 -0.1813 0.2060 0.072 Uiso 1 1 calc R U . . .
H14C H 0.0481 -0.1225 0.2351 0.072 Uiso 1 1 calc R U . . .
C15 C 0.10704(10) -0.14962(16) 0.39672(6) 0.0230(4) Uani 1 1 d . . . . .
H15A H 0.1119 -0.2192 0.3853 0.028 Uiso 1 1 calc R U . . .
H15B H 0.0656 -0.1453 0.4095 0.028 Uiso 1 1 calc R U . . .
C16 C 0.21760(10) -0.14124(18) 0.41065(7) 0.0290(5) Uani 1 1 d . . . . .
H16A H 0.2491 -0.1296 0.4319 0.043 Uiso 1 1 calc R U . . .
H16B H 0.2220 -0.0901 0.3887 0.043 Uiso 1 1 calc R U . . .
H16C H 0.2229 -0.2096 0.3989 0.043 Uiso 1 1 calc R U . . .
C17 C 0.14932(11) -0.21278(17) 0.46196(6) 0.0270(4) Uani 1 1 d . . . . .
H17A H 0.1898 -0.2228 0.4756 0.032 Uiso 1 1 calc R U . . .
H17B H 0.1372 -0.2782 0.4489 0.032 Uiso 1 1 calc R U . . .
C18 C 0.10147(10) -0.18316(15) 0.49411(6) 0.0246(4) Uani 1 1 d . . . . .
H18A H 0.0602 -0.1800 0.4809 0.030 Uiso 1 1 calc R U . . .
H18B H 0.1000 -0.2360 0.5160 0.030 Uiso 1 1 calc R U . . .
C19 C 0.17242(10) -0.08979(19) 0.53898(7) 0.0278(5) Uani 1 1 d . . . . .
H19A H 0.1683 -0.1465 0.5585 0.042 Uiso 1 1 calc R U . . .
H19B H 0.1778 -0.0259 0.5543 0.042 Uiso 1 1 calc R U . . .
H19C H 0.2084 -0.1012 0.5212 0.042 Uiso 1 1 calc R U . . .
C20 C 0.06221(9) -0.05104(16) 0.53902(6) 0.0215(4) Uani 1 1 d . . . . .
H20A H 0.0561 -0.1020 0.5613 0.026 Uiso 1 1 calc R U . . .
H20B H 0.0245 -0.0510 0.5216 0.026 Uiso 1 1 calc R U . . .
C21 C 0.06942(9) 0.05283(16) 0.55838(6) 0.0202(4) Uani 1 1 d . . . . .
C22 C 0.06690(9) 0.06135(17) 0.60118(6) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.0625 0.0014 0.6175 0.027 Uiso 1 1 calc R U . . .
C23 C 0.07072(9) 0.15561(17) 0.62069(6) 0.0233(4) Uani 1 1 d . . . . .
C24 C 0.07672(9) 0.24134(17) 0.59514(6) 0.0233(4) Uani 1 1 d . . . . .
H24 H 0.0790 0.3064 0.6080 0.028 Uiso 1 1 calc R U . . .
C25 C 0.07955(9) 0.23743(16) 0.55214(6) 0.0205(4) Uani 1 1 d . . . . .
C26 C 0.07638(9) 0.13944(16) 0.53309(6) 0.0190(4) Uani 1 1 d . . . . .
C27 C 0.07045(10) 0.16646(19) 0.66811(6) 0.0273(4) Uani 1 1 d . . . . .
C28 C 0.13552(11) 0.1955(3) 0.68291(7) 0.0410(6) Uani 1 1 d . . . . .
H28A H 0.1651 0.1434 0.6739 0.061 Uiso 1 1 calc R U . . .
H28B H 0.1359 0.2000 0.7132 0.061 Uiso 1 1 calc R U . . .
H28C H 0.1471 0.2617 0.6711 0.061 Uiso 1 1 calc R U . . .
C29 C 0.05107(12) 0.0672(2) 0.68962(7) 0.0340(5) Uani 1 1 d . . . . .
H29A H 0.0099 0.0471 0.6801 0.051 Uiso 1 1 calc R U . . .
H29B H 0.0502 0.0778 0.7196 0.051 Uiso 1 1 calc R U . . .
H29C H 0.0807 0.0132 0.6829 0.051 Uiso 1 1 calc R U . . .
C30 C 0.02541(11) 0.2509(2) 0.68110(7) 0.0331(5) Uani 1 1 d . . . . .
H30A H 0.0386 0.3160 0.6691 0.050 Uiso 1 1 calc R U . . .
H30B H 0.0250 0.2566 0.7113 0.050 Uiso 1 1 calc R U . . .
H30C H -0.0162 0.2342 0.6712 0.050 Uiso 1 1 calc R U . . .
C31 C 0.08659(10) 0.33476(16) 0.52579(7) 0.0242(4) Uani 1 1 d . . . . .
C32 C 0.14713(11) 0.33093(19) 0.50076(8) 0.0319(5) Uani 1 1 d . . . . .
H32A H 0.1518 0.3943 0.4850 0.048 Uiso 1 1 calc R U . . .
H32B H 0.1459 0.2728 0.4817 0.048 Uiso 1 1 calc R U . . .
H32C H 0.1822 0.3232 0.5197 0.048 Uiso 1 1 calc R U . . .
C33 C 0.03193(11) 0.34612(18) 0.49606(8) 0.0329(5) Uani 1 1 d . . . . .
H33A H -0.0064 0.3529 0.5120 0.049 Uiso 1 1 calc R U . . .
H33B H 0.0294 0.2857 0.4783 0.049 Uiso 1 1 calc R U . . .
H33C H 0.0378 0.4070 0.4789 0.049 Uiso 1 1 calc R U . . .
C34 C 0.08889(13) 0.43137(18) 0.55243(8) 0.0350(5) Uani 1 1 d . . . . .
H34A H 0.0505 0.4375 0.5683 0.053 Uiso 1 1 calc R U . . .
H34B H 0.0937 0.4912 0.5346 0.053 Uiso 1 1 calc R U . . .
H34C H 0.1240 0.4272 0.5715 0.053 Uiso 1 1 calc R U . . .
C35 C 0.29242(13) 0.2978(3) 0.63145(8) 0.0461(7) Uani 1 1 d . . . . .
C36 C 0.24197(12) 0.2686(2) 0.60794(8) 0.0429(6) Uani 1 1 d . . . . .
H36 H 0.2045 0.3061 0.6099 0.051 Uiso 1 1 calc R U . . .
C37 C 0.24532(13) 0.1860(2) 0.58173(10) 0.0477(7) Uani 1 1 d . . . . .
H37 H 0.2099 0.1664 0.5663 0.057 Uiso 1 1 calc R U . . .
C38 C 0.29960(15) 0.1314(2) 0.57759(12) 0.0564(8) Uani 1 1 d . . . . .
H38 H 0.3018 0.0748 0.5593 0.068 Uiso 1 1 calc R U . . .
C39 C 0.35064(15) 0.1603(3) 0.60059(11) 0.0562(8) Uani 1 1 d . . . . .
H39 H 0.3884 0.1240 0.5979 0.067 Uiso 1 1 calc R U . . .
C40 C 0.34670(14) 0.2415(3) 0.62738(9) 0.0510(8) Uani 1 1 d . . . . .
H40 H 0.3818 0.2597 0.6435 0.061 Uiso 1 1 calc R U . . .
C41 C 0.28915(19) 0.3890(4) 0.65924(11) 0.0803(13) Uani 1 1 d . . . . .
H41A H 0.3308 0.4160 0.6637 0.120 Uiso 1 1 calc R U . . .
H41B H 0.2711 0.3691 0.6858 0.120 Uiso 1 1 calc R U . . .
H41C H 0.2634 0.4416 0.6464 0.120 Uiso 1 1 calc R U . . .
C42 C 0.38688(13) 0.06171(19) 0.35305(9) 0.0414(6) Uani 1 1 d . . . . .
C43 C 0.32663(15) 0.0685(2) 0.36609(10) 0.0491(7) Uani 1 1 d . . . . .
H43 H 0.3176 0.0620 0.3947 0.059 Uiso 1 1 calc R U . . .
C44 C 0.27940(15) 0.0844(3) 0.33875(14) 0.0632(10) Uani 1 1 d . . . . .
H44 H 0.2382 0.0895 0.3486 0.076 Uiso 1 1 calc R U . . .
C45 C 0.29090(19) 0.0930(3) 0.29773(14) 0.0703(11) Uani 1 1 d . . . . .
H45 H 0.2579 0.1041 0.2789 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3505(2) 0.0857(3) 0.28356(11) 0.0631(9) Uani 1 1 d . . . . .
H46 H 0.3587 0.0913 0.2548 0.076 Uiso 1 1 calc R U . . .
C47 C 0.39860(15) 0.0704(2) 0.31088(10) 0.0493(7) Uani 1 1 d . . . . .
H47 H 0.4398 0.0657 0.3009 0.059 Uiso 1 1 calc R U . . .
C48 C 0.43888(18) 0.0463(3) 0.38281(13) 0.0675(10) Uani 1 1 d . . . . .
H48A H 0.4575 0.1124 0.3895 0.101 Uiso 1 1 calc R U . . .
H48B H 0.4701 0.0018 0.3703 0.101 Uiso 1 1 calc R U . . .
H48C H 0.4231 0.0145 0.4081 0.101 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.0308(13) . ?
In1 O2 2.0736(14) . ?
In1 N2 2.2575(16) . ?
In1 N1 2.3544(17) . ?
In1 Cl1 2.3700(5) . ?
O1 C1 1.350(2) . ?
N1 C16 1.486(3) . ?
N1 C17 1.490(3) . ?
N1 C15 1.502(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.410(3) . ?
O2 C26 1.339(2) . ?
N2 C18 1.478(3) . ?
N2 C19 1.486(3) . ?
N2 C20 1.495(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.535(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.393(3) . ?
C4 C11 1.534(3) . ?
C5 C6 1.388(3) . ?
C6 C15 1.501(3) . ?
C7 C10 1.530(3) . ?
C7 C9 1.535(3) . ?
C7 C8 1.535(3) . ?
C11 C13 1.524(4) . ?
C11 C12 1.534(4) . ?
C11 C14 1.535(4) . ?
C17 C18 1.518(3) . ?
C20 C21 1.506(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.407(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.401(3) . ?
C23 C27 1.540(3) . ?
C24 C25 1.393(3) . ?
C25 C26 1.426(3) . ?
C25 C31 1.541(3) . ?
C27 C30 1.534(3) . ?
C27 C29 1.534(3) . ?
C27 C28 1.536(3) . ?
C31 C33 1.532(3) . ?
C31 C34 1.532(3) . ?
C31 C32 1.541(3) . ?
C35 C36 1.385(4) . ?
C35 C40 1.393(5) . ?
C35 C41 1.497(5) . ?
C36 C37 1.377(4) . ?
C37 C38 1.383(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.375(5) . ?
C42 C43 1.373(4) . ?
C42 C47 1.392(4) . ?
C42 C48 1.495(4) . ?
C43 C44 1.367(5) . ?
C44 C45 1.354(6) . ?
C45 C46 1.372(6) . ?
C46 C47 1.380(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O2 87.87(5) . . ?
O1 In1 N2 132.72(6) . . ?
O2 In1 N2 87.34(6) . . ?
O1 In1 N1 87.78(6) . . ?
O2 In1 N1 155.53(6) . . ?
N2 In1 N1 78.08(6) . . ?
O1 In1 Cl1 119.09(5) . . ?
O2 In1 Cl1 105.57(4) . . ?
N2 In1 Cl1 107.48(4) . . ?
N1 In1 Cl1 97.56(4) . . ?
C1 O1 In1 124.09(12) . . ?
C16 N1 C17 108.25(17) . . ?
C16 N1 C15 109.33(16) . . ?
C17 N1 C15 109.53(16) . . ?
C16 N1 In1 115.61(13) . . ?
C17 N1 In1 107.86(12) . . ?
C15 N1 In1 106.16(12) . . ?
O1 C1 C2 120.74(18) . . ?
O1 C1 C6 119.59(18) . . ?
C2 C1 C6 119.64(18) . . ?
C26 O2 In1 124.55(12) . . ?
C18 N2 C19 110.89(17) . . ?
C18 N2 C20 108.60(16) . . ?
C19 N2 C20 109.82(16) . . ?
C18 N2 In1 106.18(12) . . ?
C19 N2 In1 109.73(13) . . ?
C20 N2 In1 111.57(12) . . ?
C3 C2 C1 117.36(19) . . ?
C3 C2 C7 121.53(18) . . ?
C1 C2 C7 121.10(18) . . ?
C4 C3 C2 124.2(2) . . ?
C5 C4 C3 116.84(19) . . ?
C5 C4 C11 120.1(2) . . ?
C3 C4 C11 123.0(2) . . ?
C6 C5 C4 121.5(2) . . ?
C5 C6 C1 120.41(19) . . ?
C5 C6 C15 120.02(19) . . ?
C1 C6 C15 119.54(18) . . ?
C10 C7 C9 107.3(2) . . ?
C10 C7 C2 112.23(18) . . ?
C9 C7 C2 109.35(18) . . ?
C10 C7 C8 107.1(2) . . ?
C9 C7 C8 110.3(2) . . ?
C2 C7 C8 110.50(18) . . ?
C13 C11 C4 112.3(2) . . ?
C13 C11 C12 108.4(2) . . ?
C4 C11 C12 110.2(2) . . ?
C13 C11 C14 108.6(2) . . ?
C4 C11 C14 108.57(19) . . ?
C12 C11 C14 108.8(2) . . ?
C6 C15 N1 112.79(17) . . ?
N1 C17 C18 111.15(17) . . ?
N2 C18 C17 111.47(18) . . ?
N2 C20 C21 114.10(16) . . ?
C22 C21 C26 121.21(19) . . ?
C22 C21 C20 118.84(18) . . ?
C26 C21 C20 119.90(18) . . ?
C21 C22 C23 121.42(19) . . ?
C22 C23 C24 116.80(18) . . ?
C22 C23 C27 122.27(19) . . ?
C24 C23 C27 120.9(2) . . ?
C25 C24 C23 124.3(2) . . ?
C24 C25 C26 117.54(19) . . ?
C24 C25 C31 121.72(19) . . ?
C26 C25 C31 120.74(17) . . ?
O2 C26 C21 120.44(18) . . ?
O2 C26 C25 120.80(18) . . ?
C21 C26 C25 118.72(18) . . ?
C30 C27 C29 108.30(18) . . ?
C30 C27 C28 108.6(2) . . ?
C29 C27 C28 108.7(2) . . ?
C30 C27 C23 109.98(18) . . ?
C29 C27 C23 111.99(19) . . ?
C28 C27 C23 109.27(17) . . ?
C33 C31 C34 107.31(19) . . ?
C33 C31 C32 109.29(19) . . ?
C34 C31 C32 107.13(18) . . ?
C33 C31 C25 110.54(17) . . ?
C34 C31 C25 112.10(18) . . ?
C32 C31 C25 110.34(17) . . ?
C36 C35 C40 117.8(3) . . ?
C36 C35 C41 120.8(3) . . ?
C40 C35 C41 121.3(3) . . ?
C37 C36 C35 120.9(3) . . ?
C36 C37 C38 120.8(3) . . ?
C37 C38 C39 119.0(3) . . ?
C40 C39 C38 120.1(3) . . ?
C39 C40 C35 121.4(3) . . ?
C43 C42 C47 117.9(3) . . ?
C43 C42 C48 121.8(3) . . ?
C47 C42 C48 120.3(3) . . ?
C44 C43 C42 121.4(3) . . ?
C45 C44 C43 120.5(3) . . ?
C44 C45 C46 119.6(3) . . ?
C45 C46 C47 120.4(3) . . ?
C46 C47 C42 120.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C1 C2 -130.38(17) . . . . ?
In1 O1 C1 C6 51.9(2) . . . . ?
O1 C1 C2 C3 -176.76(19) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
O1 C1 C2 C7 2.7(3) . . . . ?
C6 C1 C2 C7 -179.57(19) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C7 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C3 C4 C11 177.8(2) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C11 C4 C5 C6 -176.3(2) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 C15 176.29(19) . . . . ?
O1 C1 C6 C5 178.22(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
O1 C1 C6 C15 0.1(3) . . . . ?
C2 C1 C6 C15 -177.65(18) . . . . ?
C3 C2 C7 C10 -0.9(3) . . . . ?
C1 C2 C7 C10 179.6(2) . . . . ?
C3 C2 C7 C9 117.9(2) . . . . ?
C1 C2 C7 C9 -61.5(3) . . . . ?
C3 C2 C7 C8 -120.4(2) . . . . ?
C1 C2 C7 C8 60.1(3) . . . . ?
C5 C4 C11 C13 -179.5(2) . . . . ?
C3 C4 C11 C13 2.8(3) . . . . ?
C5 C4 C11 C12 -58.6(3) . . . . ?
C3 C4 C11 C12 123.7(2) . . . . ?
C5 C4 C11 C14 60.4(3) . . . . ?
C3 C4 C11 C14 -117.3(3) . . . . ?
C5 C6 C15 N1 115.6(2) . . . . ?
C1 C6 C15 N1 -66.3(2) . . . . ?
C16 N1 C15 C6 -59.9(2) . . . . ?
C17 N1 C15 C6 -178.35(17) . . . . ?
In1 N1 C15 C6 65.45(18) . . . . ?
C16 N1 C17 C18 155.67(18) . . . . ?
C15 N1 C17 C18 -85.2(2) . . . . ?
In1 N1 C17 C18 29.9(2) . . . . ?
C19 N2 C18 C17 -68.4(2) . . . . ?
C20 N2 C18 C17 170.89(16) . . . . ?
In1 N2 C18 C17 50.78(18) . . . . ?
N1 C17 C18 N2 -56.3(2) . . . . ?
C18 N2 C20 C21 -176.84(16) . . . . ?
C19 N2 C20 C21 61.8(2) . . . . ?
In1 N2 C20 C21 -60.14(18) . . . . ?
N2 C20 C21 C22 -121.36(19) . . . . ?
N2 C20 C21 C26 60.8(2) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C20 C21 C22 C23 -177.32(18) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C21 C22 C23 C27 -177.68(19) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C27 C23 C24 C25 177.63(19) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C23 C24 C25 C31 -179.60(18) . . . . ?
In1 O2 C26 C21 -48.5(2) . . . . ?
In1 O2 C26 C25 133.85(16) . . . . ?
C22 C21 C26 O2 -178.98(18) . . . . ?
C20 C21 C26 O2 -1.2(3) . . . . ?
C22 C21 C26 C25 -1.3(3) . . . . ?
C20 C21 C26 C25 176.43(17) . . . . ?
C24 C25 C26 O2 178.87(17) . . . . ?
C31 C25 C26 O2 -1.8(3) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C31 C25 C26 C21 -179.47(18) . . . . ?
C22 C23 C27 C30 -133.4(2) . . . . ?
C24 C23 C27 C30 48.5(3) . . . . ?
C22 C23 C27 C29 -12.9(3) . . . . ?
C24 C23 C27 C29 169.00(19) . . . . ?
C22 C23 C27 C28 107.5(2) . . . . ?
C24 C23 C27 C28 -70.6(3) . . . . ?
C24 C25 C31 C33 -120.5(2) . . . . ?
C26 C25 C31 C33 60.2(2) . . . . ?
C24 C25 C31 C34 -0.8(3) . . . . ?
C26 C25 C31 C34 179.87(19) . . . . ?
C24 C25 C31 C32 118.5(2) . . . . ?
C26 C25 C31 C32 -60.8(2) . . . . ?
C40 C35 C36 C37 0.6(4) . . . . ?
C41 C35 C36 C37 178.7(3) . . . . ?
C35 C36 C37 C38 -1.3(4) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C39 C40 C35 -1.4(5) . . . . ?
C36 C35 C40 C39 0.7(4) . . . . ?
C41 C35 C40 C39 -177.3(3) . . . . ?
C47 C42 C43 C44 -0.7(4) . . . . ?
C48 C42 C43 C44 178.8(3) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C42 0.3(5) . . . . ?
C43 C42 C47 C46 0.3(4) . . . . ?
C48 C42 C47 C46 -179.3(3) . . . . ?

_refine_diff_density_max         1.375
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_In_1_I
_database_code_depnum_ccdc_archive 'CCDC 1510500'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 I In N2 O2'
_chemical_formula_weight         816.58

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.01000(10)
_cell_length_b                   16.7440(2)
_cell_length_c                   18.8821(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9080(10)
_cell_angle_gamma                90
_cell_volume                     3792.21(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    942
_cell_measurement_theta_min      4.7120
_cell_measurement_theta_max      72.7200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    11.614
_exptl_absorpt_correction_T_min  0.78771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29570
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.530
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7205
_reflns_number_gt                6713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.0616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7205
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.40963(2) 0.29981(2) -0.23048(2) 0.03209(5) Uani 1 1 d . . . . .
In1 In 0.47534(2) 0.41702(2) -0.13994(2) 0.01467(5) Uani 1 1 d . . . . .
O1 O 0.64368(12) 0.43930(9) -0.13255(8) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.45829(14) 0.53273(10) -0.21214(9) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.69982(17) 0.46730(12) -0.18740(11) 0.0170(4) Uani 1 1 d . . . . .
O2 O 0.50192(12) 0.36252(9) -0.04091(7) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.32309(14) 0.47858(10) -0.09850(9) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.79735(18) 0.42826(13) -0.20951(11) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.84850(19) 0.46029(14) -0.26757(12) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.9131 0.4342 -0.2832 0.029 Uiso 1 1 calc R U . . .
C4 C 0.81119(19) 0.52836(14) -0.30452(12) 0.0241(5) Uani 1 1 d . . . . .
C5 C 0.71799(18) 0.56638(13) -0.27983(11) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.6906 0.6133 -0.3031 0.026 Uiso 1 1 calc R U . . .
C6 C 0.66373(17) 0.53721(12) -0.22161(11) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.84206(19) 0.35325(14) -0.17103(12) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.7571(3) 0.28540(15) -0.17967(17) 0.0422(7) Uani 1 1 d . . . . .
H8A H 0.6878 0.3010 -0.1581 0.063 Uiso 1 1 calc R U . . .
H8B H 0.7872 0.2373 -0.1562 0.063 Uiso 1 1 calc R U . . .
H8C H 0.7418 0.2745 -0.2302 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8641(2) 0.37052(17) -0.09225(13) 0.0370(6) Uani 1 1 d . . . . .
H9A H 0.9182 0.4142 -0.0864 0.056 Uiso 1 1 calc R U . . .
H9B H 0.8941 0.3225 -0.0685 0.056 Uiso 1 1 calc R U . . .
H9C H 0.7943 0.3859 -0.0713 0.056 Uiso 1 1 calc R U . . .
C10 C 0.9516(3) 0.32411(18) -0.20024(16) 0.0446(7) Uani 1 1 d . . . . .
H10A H 0.9379 0.3060 -0.2493 0.067 Uiso 1 1 calc R U . . .
H10B H 0.9812 0.2798 -0.1711 0.067 Uiso 1 1 calc R U . . .
H10C H 1.0057 0.3680 -0.1990 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8710(2) 0.55700(17) -0.36996(13) 0.0320(5) Uani 1 1 d . . . . .
C12 C 0.8547(3) 0.4949(2) -0.42901(15) 0.0545(9) Uani 1 1 d . . . . .
H12A H 0.7751 0.4896 -0.4422 0.082 Uiso 1 1 calc R U . . .
H12B H 0.8841 0.4433 -0.4122 0.082 Uiso 1 1 calc R U . . .
H12C H 0.8945 0.5120 -0.4704 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8260(3) 0.6378(2) -0.39676(17) 0.0514(8) Uani 1 1 d . . . . .
H13A H 0.8379 0.6781 -0.3595 0.077 Uiso 1 1 calc R U . . .
H13B H 0.7460 0.6331 -0.4092 0.077 Uiso 1 1 calc R U . . .
H13C H 0.8652 0.6539 -0.4387 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9959(2) 0.56684(19) -0.35149(16) 0.0424(7) Uani 1 1 d . . . . .
H14A H 1.0332 0.5859 -0.3933 0.064 Uiso 1 1 calc R U . . .
H14B H 1.0277 0.5153 -0.3365 0.064 Uiso 1 1 calc R U . . .
H14C H 1.0069 0.6056 -0.3129 0.064 Uiso 1 1 calc R U . . .
C15 C 0.56322(17) 0.57945(12) -0.19546(11) 0.0183(4) Uani 1 1 d . . . . .
H15A H 0.5729 0.5873 -0.1435 0.022 Uiso 1 1 calc R U . . .
H15B H 0.5566 0.6328 -0.2180 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4458(2) 0.51633(14) -0.28993(11) 0.0237(5) Uani 1 1 d . . . . .
H16A H 0.4876 0.4677 -0.3023 0.028 Uiso 1 1 calc R U . . .
H16B H 0.4731 0.5619 -0.3176 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3224(2) 0.50458(14) -0.30402(13) 0.0296(5) Uani 1 1 d . . . . .
H17A H 0.2997 0.4498 -0.2912 0.036 Uiso 1 1 calc R U . . .
H17B H 0.3006 0.5144 -0.3545 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2704(2) 0.56640(15) -0.25643(12) 0.0276(5) Uani 1 1 d . . . . .
H18A H 0.1998 0.5461 -0.2385 0.033 Uiso 1 1 calc R U . . .
H18B H 0.2550 0.6167 -0.2828 0.033 Uiso 1 1 calc R U . . .
C19 C 0.35796(17) 0.58043(12) -0.19434(11) 0.0190(4) Uani 1 1 d . . . . .
H19 H 0.3802 0.6379 -0.1968 0.023 Uiso 1 1 calc R U . . .
C20 C 0.32491(17) 0.56539(12) -0.11806(11) 0.0176(4) Uani 1 1 d . . . . .
H20 H 0.3788 0.5938 -0.0847 0.021 Uiso 1 1 calc R U . . .
C21 C 0.20603(19) 0.59568(13) -0.10586(13) 0.0249(5) Uani 1 1 d . . . . .
H21A H 0.1823 0.6356 -0.1423 0.030 Uiso 1 1 calc R U . . .
H21B H 0.2025 0.6204 -0.0584 0.030 Uiso 1 1 calc R U . . .
C22 C 0.13097(19) 0.51992(14) -0.11174(14) 0.0283(5) Uani 1 1 d . . . . .
H22A H 0.0923 0.5113 -0.0673 0.034 Uiso 1 1 calc R U . . .
H22B H 0.0744 0.5252 -0.1515 0.034 Uiso 1 1 calc R U . . .
C23 C 0.21075(18) 0.45049(13) -0.12515(12) 0.0222(4) Uani 1 1 d . . . . .
H23A H 0.1886 0.4021 -0.0992 0.027 Uiso 1 1 calc R U . . .
H23B H 0.2107 0.4379 -0.1764 0.027 Uiso 1 1 calc R U . . .
C24 C 0.33239(18) 0.47261(12) -0.01816(11) 0.0186(4) Uani 1 1 d . . . . .
H24A H 0.4040 0.4964 -0.0005 0.022 Uiso 1 1 calc R U . . .
H24B H 0.2713 0.5038 0.0018 0.022 Uiso 1 1 calc R U . . .
C25 C 0.32646(18) 0.38775(12) 0.00742(11) 0.0180(4) Uani 1 1 d . . . . .
C26 C 0.23542(17) 0.36228(13) 0.04353(11) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.1761 0.3985 0.0505 0.024 Uiso 1 1 calc R U . . .
C27 C 0.22864(18) 0.28489(13) 0.06984(11) 0.0194(4) Uani 1 1 d . . . . .
C28 C 0.31968(18) 0.23519(13) 0.06013(11) 0.0196(4) Uani 1 1 d . . . . .
H28 H 0.3175 0.1827 0.0790 0.024 Uiso 1 1 calc R U . . .
C29 C 0.41400(17) 0.25755(12) 0.02441(11) 0.0186(4) Uani 1 1 d . . . . .
C30 C 0.41583(17) 0.33549(12) -0.00472(10) 0.0169(4) Uani 1 1 d . . . . .
C31 C 0.12391(18) 0.25807(13) 0.10668(11) 0.0210(4) Uani 1 1 d . . . . .
C32 C 0.02086(19) 0.27026(15) 0.05618(13) 0.0296(5) Uani 1 1 d . . . . .
H32A H 0.0126 0.3271 0.0449 0.044 Uiso 1 1 calc R U . . .
H32B H -0.0457 0.2514 0.0790 0.044 Uiso 1 1 calc R U . . .
H32C H 0.0300 0.2400 0.0124 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1106(2) 0.30934(15) 0.17360(12) 0.0294(5) Uani 1 1 d . . . . .
H33A H 0.1106 0.3660 0.1607 0.044 Uiso 1 1 calc R U . . .
H33B H 0.1726 0.2986 0.2080 0.044 Uiso 1 1 calc R U . . .
H33C H 0.0400 0.2960 0.1947 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1287(2) 0.16985(14) 0.12810(13) 0.0277(5) Uani 1 1 d . . . . .
H34A H 0.0589 0.1549 0.1494 0.041 Uiso 1 1 calc R U . . .
H34B H 0.1913 0.1613 0.1626 0.041 Uiso 1 1 calc R U . . .
H34C H 0.1389 0.1369 0.0860 0.041 Uiso 1 1 calc R U . . .
C35 C 0.51172(18) 0.19869(12) 0.01742(12) 0.0208(4) Uani 1 1 d . . . . .
C36 C 0.5282(2) 0.17938(15) -0.06071(12) 0.0283(5) Uani 1 1 d . . . . .
H36A H 0.5435 0.2288 -0.0863 0.042 Uiso 1 1 calc R U . . .
H36B H 0.4604 0.1544 -0.0817 0.042 Uiso 1 1 calc R U . . .
H36C H 0.5912 0.1426 -0.0641 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6198(2) 0.23537(15) 0.04983(14) 0.0323(5) Uani 1 1 d . . . . .
H37A H 0.6813 0.1975 0.0455 0.048 Uiso 1 1 calc R U . . .
H37B H 0.6107 0.2473 0.1000 0.048 Uiso 1 1 calc R U . . .
H37C H 0.6365 0.2848 0.0246 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4925(2) 0.11946(14) 0.05560(15) 0.0354(6) Uani 1 1 d . . . . .
H38A H 0.5580 0.0851 0.0519 0.053 Uiso 1 1 calc R U . . .
H38B H 0.4269 0.0927 0.0336 0.053 Uiso 1 1 calc R U . . .
H38C H 0.4802 0.1299 0.1057 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 In1 2.69445(19) . ?
In1 O1 2.0536(14) . ?
In1 O2 2.0907(14) . ?
In1 N2 2.2723(17) . ?
In1 N1 2.3719(16) . ?
O1 C1 1.348(2) . ?
N1 C16 1.494(3) . ?
N1 C19 1.498(3) . ?
N1 C15 1.503(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.422(3) . ?
O2 C30 1.346(2) . ?
N2 C23 1.492(3) . ?
N2 C20 1.500(2) . ?
N2 C24 1.519(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.534(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.389(3) . ?
C4 C11 1.537(3) . ?
C5 C6 1.394(3) . ?
C6 C15 1.504(3) . ?
C7 C9 1.525(3) . ?
C7 C8 1.530(4) . ?
C7 C10 1.532(3) . ?
C11 C12 1.530(4) . ?
C11 C14 1.532(4) . ?
C11 C13 1.534(4) . ?
C16 C17 1.505(3) . ?
C17 C18 1.525(3) . ?
C18 C19 1.552(3) . ?
C19 C20 1.534(3) . ?
C20 C21 1.543(3) . ?
C21 C22 1.557(3) . ?
C22 C23 1.536(3) . ?
C24 C25 1.504(3) . ?
C25 C26 1.385(3) . ?
C25 C30 1.413(3) . ?
C26 C27 1.392(3) . ?
C27 C28 1.394(3) . ?
C27 C31 1.535(3) . ?
C28 C29 1.399(3) . ?
C29 C30 1.417(3) . ?
C29 C35 1.543(3) . ?
C31 C34 1.532(3) . ?
C31 C32 1.537(3) . ?
C31 C33 1.543(3) . ?
C35 C36 1.533(3) . ?
C35 C38 1.533(3) . ?
C35 C37 1.535(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
O1 In1 O2 85.03(6) . . ?
O1 In1 N2 134.49(6) . . ?
O2 In1 N2 88.80(6) . . ?
O1 In1 N1 86.94(6) . . ?
O2 In1 N1 151.10(6) . . ?
N2 In1 N1 77.29(6) . . ?
O1 In1 I1 115.53(4) . . ?
O2 In1 I1 106.03(4) . . ?
N2 In1 I1 109.52(4) . . ?
N1 In1 I1 102.49(4) . . ?
C1 O1 In1 122.68(13) . . ?
C16 N1 C19 106.08(16) . . ?
C16 N1 C15 110.05(16) . . ?
C19 N1 C15 110.54(15) . . ?
C16 N1 In1 114.60(12) . . ?
C19 N1 In1 110.70(12) . . ?
C15 N1 In1 104.93(12) . . ?
O1 C1 C6 119.45(18) . . ?
O1 C1 C2 121.13(19) . . ?
C6 C1 C2 119.39(19) . . ?
C30 O2 In1 120.95(12) . . ?
C23 N2 C20 104.28(16) . . ?
C23 N2 C24 109.60(16) . . ?
C20 N2 C24 107.97(15) . . ?
C23 N2 In1 118.07(13) . . ?
C20 N2 In1 109.43(12) . . ?
C24 N2 In1 107.13(12) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C7 122.06(19) . . ?
C1 C2 C7 120.72(19) . . ?
C2 C3 C4 124.4(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C11 123.0(2) . . ?
C3 C4 C11 120.3(2) . . ?
C4 C5 C6 121.4(2) . . ?
C5 C6 C1 120.81(19) . . ?
C5 C6 C15 120.60(19) . . ?
C1 C6 C15 118.57(18) . . ?
C9 C7 C8 109.1(2) . . ?
C9 C7 C10 107.6(2) . . ?
C8 C7 C10 107.8(2) . . ?
C9 C7 C2 110.24(19) . . ?
C8 C7 C2 110.0(2) . . ?
C10 C7 C2 112.12(19) . . ?
C12 C11 C14 109.1(2) . . ?
C12 C11 C13 109.2(3) . . ?
C14 C11 C13 107.8(2) . . ?
C12 C11 C4 109.0(2) . . ?
C14 C11 C4 110.0(2) . . ?
C13 C11 C4 111.7(2) . . ?
N1 C15 C6 111.40(16) . . ?
N1 C16 C17 104.27(18) . . ?
C16 C17 C18 103.64(19) . . ?
C17 C18 C19 105.43(18) . . ?
N1 C19 C20 111.88(16) . . ?
N1 C19 C18 105.74(17) . . ?
C20 C19 C18 119.13(18) . . ?
N2 C20 C19 113.45(16) . . ?
N2 C20 C21 104.86(16) . . ?
C19 C20 C21 111.81(17) . . ?
C20 C21 C22 104.97(17) . . ?
C23 C22 C21 105.35(17) . . ?
N2 C23 C22 105.48(17) . . ?
C25 C24 N2 112.39(16) . . ?
C26 C25 C30 120.97(19) . . ?
C26 C25 C24 120.04(19) . . ?
C30 C25 C24 118.98(18) . . ?
C25 C26 C27 121.63(19) . . ?
C26 C27 C28 116.66(19) . . ?
C26 C27 C31 119.88(19) . . ?
C28 C27 C31 123.46(19) . . ?
C27 C28 C29 124.30(19) . . ?
C28 C29 C30 117.56(19) . . ?
C28 C29 C35 120.55(18) . . ?
C30 C29 C35 121.89(18) . . ?
O2 C30 C25 118.92(18) . . ?
O2 C30 C29 122.28(18) . . ?
C25 C30 C29 118.74(18) . . ?
C34 C31 C27 112.41(18) . . ?
C34 C31 C32 108.05(19) . . ?
C27 C31 C32 109.42(18) . . ?
C34 C31 C33 108.92(18) . . ?
C27 C31 C33 109.26(18) . . ?
C32 C31 C33 108.70(19) . . ?
C36 C35 C38 107.45(19) . . ?
C36 C35 C37 108.67(19) . . ?
C38 C35 C37 107.7(2) . . ?
C36 C35 C29 110.66(18) . . ?
C38 C35 C29 112.27(18) . . ?
C37 C35 C29 109.99(18) . . ?

_refine_diff_density_max         1.319
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_In_1_OH_OEt
_database_code_depnum_ccdc_archive 'CCDC 1510501'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H157 In2 N4 O6'
_chemical_formula_weight         1656.86

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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

_cell_length_a                   17.9334(3)
_cell_length_b                   16.6462(2)
_cell_length_c                   32.2729(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.1720(10)
_cell_angle_gamma                90
_cell_volume                     9511.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34163
_cell_measurement_theta_min      3.6520
_cell_measurement_theta_max      72.2450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             3556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_min  0.75897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68760
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_full        66.597
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8390
_reflns_number_gt                7431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+11.1567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8390
_refine_ls_number_parameters     530
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_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_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 0.20777(2) 0.83233(2) 0.44755(2) 0.02751(9) Uani 1 1 d . . . . .
O1 O 0.09178(11) 0.84613(12) 0.44949(6) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.17623(13) 0.94006(15) 0.40083(7) 0.0309(5) Uani 1 1 d . . . . .
C1 C 0.03757(16) 0.84467(17) 0.41556(9) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.18805(12) 0.73239(14) 0.40762(7) 0.0403(5) Uani 1 1 d . . . . .
N2 N 0.31675(13) 0.85269(17) 0.41864(7) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.04990(16) 0.87257(19) 0.37612(9) 0.0343(6) Uani 1 1 d . . . . .
O3 O 0.2500 0.75817(17) 0.5000 0.0370(7) Uani 1 2 d S T P . .
C3 C -0.00773(18) 0.8690(2) 0.34133(9) 0.0394(7) Uani 1 1 d . . . . .
H3 H 0.0016 0.8899 0.3152 0.047 Uiso 1 1 calc R U . . .
O4 O 0.2500 0.91072(17) 0.5000 0.0284(6) Uani 1 2 d DS T P . .
C4 C -0.07762(19) 0.8361(2) 0.34364(10) 0.0414(8) Uani 1 1 d . . . . .
C5 C -0.08975(17) 0.8106(2) 0.38298(10) 0.0393(7) Uani 1 1 d . . . . .
H5 H -0.1378 0.7888 0.3854 0.047 Uiso 1 1 calc R U . . .
C6 C -0.03579(17) 0.81500(19) 0.41911(10) 0.0353(6) Uani 1 1 d . . . . .
C7 C -0.1381(2) 0.8238(3) 0.30457(12) 0.0541(10) Uani 1 1 d . . . . .
C8 C -0.1144(3) 0.8545(5) 0.26528(13) 0.101(2) Uani 1 1 d . . . . .
H8A H -0.1088 0.9130 0.2670 0.151 Uiso 1 1 calc R U . . .
H8B H -0.1527 0.8405 0.2412 0.151 Uiso 1 1 calc R U . . .
H8C H -0.0660 0.8302 0.2618 0.151 Uiso 1 1 calc R U . . .
C9 C -0.2123(2) 0.8627(3) 0.31068(13) 0.0665(12) Uani 1 1 d . . . . .
H9A H -0.2045 0.9204 0.3155 0.100 Uiso 1 1 calc R U . . .
H9B H -0.2302 0.8384 0.3349 0.100 Uiso 1 1 calc R U . . .
H9C H -0.2500 0.8543 0.2855 0.100 Uiso 1 1 calc R U . . .
C10 C -0.1527(3) 0.7329(3) 0.29894(17) 0.0927(18) Uani 1 1 d . . . . .
H10A H -0.1916 0.7237 0.2744 0.139 Uiso 1 1 calc R U . . .
H10B H -0.1698 0.7112 0.3240 0.139 Uiso 1 1 calc R U . . .
H10C H -0.1059 0.7059 0.2948 0.139 Uiso 1 1 calc R U . . .
C11 C -0.1350(2) 0.7523(3) 0.45849(12) 0.0555(9) Uani 1 1 d . . . . .
H11A H -0.1727 0.7923 0.4468 0.083 Uiso 1 1 calc R U . . .
H11B H -0.1442 0.7362 0.4864 0.083 Uiso 1 1 calc R U . . .
H11C H -0.1388 0.7052 0.4400 0.083 Uiso 1 1 calc R U . . .
C12 C -0.05532(17) 0.7889(2) 0.46188(10) 0.0400(7) Uani 1 1 d . . . . .
C13 C 0.0001(2) 0.7240(2) 0.48191(12) 0.0495(8) Uani 1 1 d . . . . .
H13A H -0.0141 0.7069 0.5087 0.074 Uiso 1 1 calc R U . . .
H13B H 0.0514 0.7460 0.4869 0.074 Uiso 1 1 calc R U . . .
H13C H -0.0018 0.6778 0.4630 0.074 Uiso 1 1 calc R U . . .
C14 C -0.05322(18) 0.8633(2) 0.49013(9) 0.0411(7) Uani 1 1 d . . . . .
H14A H -0.0952 0.8990 0.4793 0.062 Uiso 1 1 calc R U . . .
H14B H -0.0053 0.8917 0.4904 0.062 Uiso 1 1 calc R U . . .
H14C H -0.0578 0.8465 0.5187 0.062 Uiso 1 1 calc R U . . .
C15 C 0.12537(16) 0.9006(2) 0.36610(8) 0.0359(6) Uani 1 1 d . . . . .
H15A H 0.1520 0.8535 0.3567 0.043 Uiso 1 1 calc R U . . .
H15B H 0.1159 0.9386 0.3422 0.043 Uiso 1 1 calc R U . . .
C16 C 0.13859(17) 1.01033(19) 0.41731(9) 0.0371(6) Uani 1 1 d . . . . .
H16A H 0.1147 0.9943 0.4417 0.045 Uiso 1 1 calc R U . . .
H16B H 0.0992 1.0325 0.3953 0.045 Uiso 1 1 calc R U . . .
H16 H 0.2500 0.9587(6) 0.5000 0.14(4) Uiso 1 2 d DS . P . .
C17 C 0.1995(2) 1.0716(2) 0.43022(16) 0.0614(10) Uani 1 1 d . . . . .
H17A H 0.2069 1.0798 0.4610 0.074 Uiso 1 1 calc R U . . .
H17B H 0.1853 1.1237 0.4163 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2707(2) 1.0402(2) 0.41711(11) 0.0482(8) Uani 1 1 d . . . . .
H18A H 0.3058 1.0198 0.4417 0.058 Uiso 1 1 calc R U . . .
H18B H 0.2964 1.0828 0.4034 0.058 Uiso 1 1 calc R U . . .
C19 C 0.24494(17) 0.97220(19) 0.38634(9) 0.0363(6) Uani 1 1 d . . . . .
H19 H 0.2288 0.9970 0.3581 0.044 Uiso 1 1 calc R U . . .
C20 C 0.30128(17) 0.9054(2) 0.38113(9) 0.0371(7) Uani 1 1 d . . . . .
H20 H 0.2798 0.8717 0.3564 0.045 Uiso 1 1 calc R U . . .
C21 C 0.37884(18) 0.9377(2) 0.37398(10) 0.0476(8) Uani 1 1 d . . . . .
H21A H 0.4000 0.9039 0.3534 0.057 Uiso 1 1 calc R U . . .
H21B H 0.3744 0.9936 0.3635 0.057 Uiso 1 1 calc R U . . .
C22 C 0.42920(18) 0.9339(2) 0.41722(10) 0.0424(7) Uani 1 1 d . . . . .
H22A H 0.4428 0.9886 0.4277 0.051 Uiso 1 1 calc R U . . .
H22B H 0.4762 0.9037 0.4154 0.051 Uiso 1 1 calc R U . . .
C23 C 0.38235(17) 0.8904(2) 0.44656(9) 0.0404(7) Uani 1 1 d . . . . .
H23A H 0.4132 0.8488 0.4632 0.048 Uiso 1 1 calc R U . . .
H23B H 0.3643 0.9291 0.4661 0.048 Uiso 1 1 calc R U . . .
C24 C 0.34442(17) 0.7709(2) 0.40730(9) 0.0395(7) Uani 1 1 d . . . . .
H24A H 0.3949 0.7778 0.3991 0.047 Uiso 1 1 calc R U . . .
H24B H 0.3510 0.7372 0.4329 0.047 Uiso 1 1 calc R U . . .
C25 C 0.29587(17) 0.7255(2) 0.37291(9) 0.0392(7) Uani 1 1 d . . . . .
C26 C 0.3292(2) 0.6984(3) 0.33930(11) 0.0534(9) Uani 1 1 d . . . . .
H26 H 0.3783 0.7171 0.3366 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2932(2) 0.6454(3) 0.30997(12) 0.0630(11) Uani 1 1 d . . . . .
C28 C 0.2227(2) 0.6176(3) 0.31683(12) 0.0598(10) Uani 1 1 d . . . . .
H28 H 0.1980 0.5792 0.2977 0.072 Uiso 1 1 calc R U . . .
C29 C 0.18588(19) 0.6419(2) 0.34959(11) 0.0463(8) Uani 1 1 d . . . . .
C30 C 0.22210(18) 0.7018(2) 0.37746(9) 0.0386(7) Uani 1 1 d . . . . .
C31 C 0.3302(3) 0.6166(4) 0.27278(14) 0.096(2) Uani 1 1 d D . . . .
C32 C 0.4100(5) 0.5878(9) 0.2880(4) 0.088(4) Uani 0.5 1 d D U P A 1
H32A H 0.4360 0.5794 0.2638 0.133 Uiso 0.5 1 calc R U P A 1
H32B H 0.4084 0.5371 0.3033 0.133 Uiso 0.5 1 calc R U P A 1
H32C H 0.4372 0.6282 0.3066 0.133 Uiso 0.5 1 calc R U P A 1
C33 C 0.3525(7) 0.6950(6) 0.2470(3) 0.083(3) Uani 0.5 1 d D U P A 1
H33A H 0.3774 0.7350 0.2668 0.124 Uiso 0.5 1 calc R U P A 1
H33B H 0.3066 0.7183 0.2309 0.124 Uiso 0.5 1 calc R U P A 1
H33C H 0.3869 0.6788 0.2277 0.124 Uiso 0.5 1 calc R U P A 1
C34 C 0.2804(8) 0.5708(8) 0.2395(4) 0.085(4) Uani 0.5 1 d D U P A 1
H34A H 0.3023 0.5717 0.2135 0.128 Uiso 0.5 1 calc R U P A 1
H34B H 0.2302 0.5955 0.2344 0.128 Uiso 0.5 1 calc R U P A 1
H34C H 0.2761 0.5151 0.2486 0.128 Uiso 0.5 1 calc R U P A 1
C35 C 0.1112(2) 0.6040(2) 0.35604(13) 0.0570(10) Uani 1 1 d . . . . .
C36 C 0.1171(3) 0.5731(3) 0.40090(16) 0.0783(14) Uani 1 1 d . . . . .
H36A H 0.1609 0.5374 0.4072 0.118 Uiso 1 1 calc R U . . .
H36B H 0.0711 0.5434 0.4039 0.118 Uiso 1 1 calc R U . . .
H36C H 0.1230 0.6186 0.4204 0.118 Uiso 1 1 calc R U . . .
C37 C 0.0473(2) 0.6653(3) 0.34741(19) 0.0755(15) Uani 1 1 d . . . . .
H37A H 0.0599 0.7125 0.3653 0.113 Uiso 1 1 calc R U . . .
H37B H 0.0004 0.6413 0.3535 0.113 Uiso 1 1 calc R U . . .
H37C H 0.0406 0.6815 0.3179 0.113 Uiso 1 1 calc R U . . .
C38 C 0.0896(3) 0.5320(3) 0.32658(17) 0.0828(16) Uani 1 1 d . . . . .
H38A H 0.0805 0.5507 0.2974 0.124 Uiso 1 1 calc R U . . .
H38B H 0.0437 0.5068 0.3334 0.124 Uiso 1 1 calc R U . . .
H38C H 0.1309 0.4929 0.3302 0.124 Uiso 1 1 calc R U . . .
C39 C 0.2267(4) 0.6749(4) 0.5029(3) 0.0499(19) Uani 0.5 1 d . . P B -1
H39A H 0.1757 0.6669 0.4865 0.060 Uiso 0.5 1 calc R U P B -1
H39B H 0.2250 0.6606 0.5325 0.060 Uiso 0.5 1 calc R U P B -1
C40 C 0.2842(5) 0.6216(5) 0.4854(3) 0.060(2) Uani 0.5 1 d . . P B -1
H40A H 0.3352 0.6340 0.4999 0.090 Uiso 0.5 1 calc R U P B -1
H40B H 0.2814 0.6317 0.4553 0.090 Uiso 0.5 1 calc R U P B -1
H40C H 0.2728 0.5650 0.4899 0.090 Uiso 0.5 1 calc R U P B -1
C41 C 0.0138(5) 0.0955(7) 0.2877(3) 0.152(4) Uani 1 1 d . . . . .
H41A H 0.0024 0.0561 0.3084 0.228 Uiso 1 1 calc R U . . .
H41B H 0.0315 0.0676 0.2644 0.228 Uiso 1 1 calc R U . . .
H41C H -0.0320 0.1261 0.2771 0.228 Uiso 1 1 calc R U . . .
C42 C 0.0725(6) 0.1503(7) 0.3075(3) 0.156(4) Uani 1 1 d . . . . .
H42A H 0.1177 0.1183 0.3188 0.187 Uiso 1 1 calc R U . . .
H42B H 0.0865 0.1865 0.2857 0.187 Uiso 1 1 calc R U . . .
C43 C 0.0523(4) 0.1981(6) 0.3407(3) 0.127(3) Uani 1 1 d . . . . .
H43A H 0.0381 0.1617 0.3624 0.152 Uiso 1 1 calc R U . . .
H43B H 0.0069 0.2298 0.3293 0.152 Uiso 1 1 calc R U . . .
C44 C 0.1127(5) 0.2561(6) 0.3620(3) 0.152(4) Uani 1 1 d . . . . .
H44A H 0.1597 0.2251 0.3705 0.183 Uiso 1 1 calc R U . . .
H44B H 0.1230 0.2957 0.3407 0.183 Uiso 1 1 calc R U . . .
C45 C 0.0962(6) 0.3013(7) 0.3993(4) 0.168(5) Uani 1 1 d . . . . .
H45A H 0.0772 0.2634 0.4188 0.202 Uiso 1 1 calc R U . . .
H45B H 0.0559 0.3411 0.3901 0.202 Uiso 1 1 calc R U . . .
C46 C 0.1649(7) 0.3444(6) 0.4222(4) 0.185(5) Uani 1 1 d . . . . .
H46A H 0.1935 0.3079 0.4427 0.277 Uiso 1 1 calc R U . . .
H46B H 0.1488 0.3914 0.4368 0.277 Uiso 1 1 calc R U . . .
H46C H 0.1970 0.3618 0.4020 0.277 Uiso 1 1 calc R U . . .
C53 C 0.4437(8) 0.5255(10) 0.4485(4) 0.133(5) Uiso 0.5 1 d D . P . .
H53A H 0.4484 0.5848 0.4485 0.160 Uiso 0.5 1 calc R U P . .
H53B H 0.4810 0.5039 0.4319 0.160 Uiso 0.5 1 calc R U P . .
C50 C 0.3643(9) 0.5032(13) 0.4261(6) 0.190(9) Uiso 0.5 1 d D . P . .
H50A H 0.3684 0.4710 0.4012 0.284 Uiso 0.5 1 calc R U P . .
H50B H 0.3357 0.5524 0.4177 0.284 Uiso 0.5 1 calc R U P . .
H50C H 0.3381 0.4722 0.4452 0.284 Uiso 0.5 1 calc R U P . .
C32A C 0.4100(6) 0.6383(10) 0.2748(4) 0.105(5) Uani 0.5 1 d D U P A 2
H32D H 0.4295 0.6143 0.2510 0.157 Uiso 0.5 1 calc R U P A 2
H32E H 0.4389 0.6183 0.3011 0.157 Uiso 0.5 1 calc R U P A 2
H32F H 0.4147 0.6969 0.2736 0.157 Uiso 0.5 1 calc R U P A 2
C33A C 0.2699(8) 0.6153(10) 0.2340(4) 0.103(5) Uani 0.5 1 d D U P A 2
H33D H 0.2527 0.6703 0.2271 0.155 Uiso 0.5 1 calc R U P A 2
H33E H 0.2272 0.5826 0.2395 0.155 Uiso 0.5 1 calc R U P A 2
H33F H 0.2911 0.5924 0.2104 0.155 Uiso 0.5 1 calc R U P A 2
C34A C 0.3398(8) 0.5205(6) 0.2804(4) 0.121(5) Uani 0.5 1 d D U P A 2
H34D H 0.3622 0.4965 0.2575 0.182 Uiso 0.5 1 calc R U P A 2
H34E H 0.2902 0.4963 0.2811 0.182 Uiso 0.5 1 calc R U P A 2
H34F H 0.3728 0.5106 0.3071 0.182 Uiso 0.5 1 calc R U P A 2
C52 C 0.4655(8) 0.4959(11) 0.4940(4) 0.131(5) Uiso 0.5 1 d D . P . .
H52A H 0.4373 0.5269 0.5126 0.157 Uiso 0.5 1 calc R U P . .
H52B H 0.4517 0.4386 0.4957 0.157 Uiso 0.5 1 calc R U P . .


_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 O2 2.100(2) . ?
In1 O1 2.103(2) . ?
In1 O3 2.1341(16) . ?
In1 O4 2.1755(17) . ?
In1 N2 2.321(2) . ?
In1 N1 2.353(2) . ?
O1 C1 1.344(4) . ?
N1 C15 1.481(3) . ?
N1 C19 1.486(4) . ?
N1 C16 1.490(4) . ?
C1 C2 1.405(4) . ?
C1 C6 1.427(4) . ?
O2 C30 1.330(4) . ?
N2 C20 1.485(4) . ?
N2 C23 1.501(4) . ?
N2 C24 1.514(4) . ?
C2 C3 1.401(4) . ?
C2 C15 1.514(4) . ?
O3 C39 1.456(7) . ?
O3 In1 2.1340(16) 2_556 ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
O4 In1 2.1755(17) 2_556 ?
O4 H16 0.798(10) . ?
C4 C5 1.389(5) . ?
C4 C7 1.540(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C12 1.540(4) . ?
C7 C8 1.491(7) . ?
C7 C9 1.521(5) . ?
C7 C10 1.541(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.542(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.533(5) . ?
C12 C13 1.539(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.504(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.502(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.527(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.542(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.538(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.542(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.501(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.395(4) . ?
C25 C30 1.411(5) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(6) . ?
C27 C31 1.538(5) . ?
C28 C29 1.393(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.428(5) . ?
C29 C35 1.524(5) . ?
C31 C32A 1.467(9) . ?
C31 C34 1.491(8) . ?
C31 C32 1.515(8) . ?
C31 C33A 1.517(9) . ?
C31 C34A 1.623(9) . ?
C31 C33 1.633(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.524(7) . ?
C35 C37 1.527(6) . ?
C35 C38 1.540(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.534(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.460(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.425(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.529(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.488(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 C50 1.537(2) . ?
C53 C52 1.538(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C52 C52 1.24(3) 5_666 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In1 O1 91.96(8) . . ?
O2 In1 O3 91.85(9) . . ?
O1 In1 O3 105.50(5) . . ?
O2 In1 O4 163.04(9) . . ?
O1 In1 O4 97.74(6) . . ?
O3 In1 O4 72.19(9) . . ?
O2 In1 N2 86.51(9) . . ?
O1 In1 N2 153.65(8) . . ?
O3 In1 N2 100.85(6) . . ?
O4 In1 N2 90.81(6) . . ?
O2 In1 N1 102.17(9) . . ?
O1 In1 N1 78.35(8) . . ?
O3 In1 N1 165.41(9) . . ?
O4 In1 N1 93.43(8) . . ?
N2 In1 N1 76.29(9) . . ?
C1 O1 In1 124.35(17) . . ?
C15 N1 C19 111.3(2) . . ?
C15 N1 C16 111.0(2) . . ?
C19 N1 C16 106.0(2) . . ?
C15 N1 In1 101.69(18) . . ?
C19 N1 In1 110.46(18) . . ?
C16 N1 In1 116.47(17) . . ?
O1 C1 C2 122.3(3) . . ?
O1 C1 C6 119.8(3) . . ?
C2 C1 C6 117.9(3) . . ?
C30 O2 In1 134.5(2) . . ?
C20 N2 C23 105.6(2) . . ?
C20 N2 C24 111.1(2) . . ?
C23 N2 C24 105.4(2) . . ?
C20 N2 In1 110.74(17) . . ?
C23 N2 In1 116.71(17) . . ?
C24 N2 In1 107.18(18) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C15 114.4(3) . . ?
C1 C2 C15 124.8(3) . . ?
C39 O3 In1 124.7(3) . 2_556 ?
C39 O3 In1 122.2(4) . . ?
In1 O3 In1 109.32(12) 2_556 . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
In1 O4 In1 106.29(12) . 2_556 ?
In1 O4 H16 126.85(6) . . ?
In1 O4 H16 126.85(6) 2_556 . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C7 122.4(3) . . ?
C5 C4 C7 121.0(3) . . ?
C4 C5 C6 124.1(3) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C12 120.6(3) . . ?
C1 C6 C12 120.9(3) . . ?
C8 C7 C9 109.8(4) . . ?
C8 C7 C4 113.0(3) . . ?
C9 C7 C4 110.7(3) . . ?
C8 C7 C10 107.6(4) . . ?
C9 C7 C10 107.4(4) . . ?
C4 C7 C10 108.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 111.3(3) . . ?
C14 C12 C6 108.6(3) . . ?
C13 C12 C6 110.5(3) . . ?
C14 C12 C11 107.2(3) . . ?
C13 C12 C11 106.4(3) . . ?
C6 C12 C11 112.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 116.0(2) . . ?
N1 C15 H15A 108.3 . . ?
C2 C15 H15A 108.3 . . ?
N1 C15 H15B 108.3 . . ?
C2 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N1 C16 C17 106.3(3) . . ?
N1 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
N1 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 107.3(3) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
C17 C18 C19 105.0(3) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
N1 C19 C18 104.0(2) . . ?
N1 C19 C20 111.6(2) . . ?
C18 C19 C20 118.3(3) . . ?
N1 C19 H19 107.5 . . ?
C18 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
N2 C20 C19 112.4(2) . . ?
N2 C20 C21 105.8(2) . . ?
C19 C20 C21 113.0(3) . . ?
N2 C20 H20 108.5 . . ?
C19 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C22 C21 C20 105.3(2) . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 106.1(2) . . ?
C21 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
N2 C23 C22 106.2(2) . . ?
N2 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
N2 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 N2 117.2(2) . . ?
C25 C24 H24A 108.0 . . ?
N2 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
N2 C24 H24B 108.0 . . ?
H24A C24 H24B 107.2 . . ?
C26 C25 C30 121.1(3) . . ?
C26 C25 C24 117.9(3) . . ?
C30 C25 C24 120.5(3) . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 116.1(3) . . ?
C26 C27 C31 121.5(4) . . ?
C28 C27 C31 122.3(4) . . ?
C27 C28 C29 125.1(3) . . ?
C27 C28 H28 117.4 . . ?
C29 C28 H28 117.4 . . ?
C28 C29 C30 117.2(3) . . ?
C28 C29 C35 121.2(3) . . ?
C30 C29 C35 121.6(3) . . ?
O2 C30 C25 121.1(3) . . ?
O2 C30 C29 120.8(3) . . ?
C25 C30 C29 118.1(3) . . ?
C34 C31 C32 119.8(8) . . ?
C32A C31 C33A 126.9(10) . . ?
C32A C31 C27 115.3(6) . . ?
C34 C31 C27 116.1(7) . . ?
C32 C31 C27 110.4(5) . . ?
C33A C31 C27 108.0(7) . . ?
C32A C31 C34A 99.0(9) . . ?
C33A C31 C34A 99.0(9) . . ?
C27 C31 C34A 103.8(5) . . ?
C34 C31 C33 102.0(8) . . ?
C32 C31 C33 97.0(8) . . ?
C27 C31 C33 108.7(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C29 109.9(3) . . ?
C36 C35 C37 109.6(4) . . ?
C29 C35 C37 110.4(4) . . ?
C36 C35 C38 107.2(4) . . ?
C29 C35 C38 112.2(3) . . ?
C37 C35 C38 107.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 108.1(5) . . ?
O3 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O3 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 115.2(8) . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 116.4(8) . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43B 108.2 . . ?
C44 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 117.7(8) . . ?
C45 C44 H44A 107.9 . . ?
C43 C44 H44A 107.9 . . ?
C45 C44 H44B 107.9 . . ?
C43 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
C44 C45 C46 112.6(9) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C53 C52 116.5(10) . . ?
C50 C53 H53A 108.2 . . ?
C52 C53 H53A 108.2 . . ?
C50 C53 H53B 108.2 . . ?
C52 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C53 C50 H50A 109.5 . . ?
C53 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C53 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31 C34A H34D 109.5 . . ?
C31 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C52 C52 C53 110.5(17) 5_666 . ?
C52 C52 H52A 109.5 5_666 . ?
C53 C52 H52A 109.5 . . ?
C52 C52 H52B 109.5 5_666 . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?

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 O1 C1 C2 -32.1(4) . . . . ?
In1 O1 C1 C6 148.8(2) . . . . ?
O1 C1 C2 C3 179.1(3) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
O1 C1 C2 C15 5.3(5) . . . . ?
C6 C1 C2 C15 -175.6(3) . . . . ?
C1 C2 C3 C4 -2.1(5) . . . . ?
C15 C2 C3 C4 172.4(3) . . . . ?
C2 C3 C4 C5 3.5(5) . . . . ?
C2 C3 C4 C7 -173.2(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C7 C4 C5 C6 175.5(3) . . . . ?
C4 C5 C6 C1 -2.4(5) . . . . ?
C4 C5 C6 C12 177.1(3) . . . . ?
O1 C1 C6 C5 -177.0(3) . . . . ?
C2 C1 C6 C5 3.9(4) . . . . ?
O1 C1 C6 C12 3.5(4) . . . . ?
C2 C1 C6 C12 -175.7(3) . . . . ?
C3 C4 C7 C8 -2.9(6) . . . . ?
C5 C4 C7 C8 -179.5(4) . . . . ?
C3 C4 C7 C9 -126.5(4) . . . . ?
C5 C4 C7 C9 56.9(5) . . . . ?
C3 C4 C7 C10 116.2(4) . . . . ?
C5 C4 C7 C10 -60.5(5) . . . . ?
C5 C6 C12 C14 -113.5(3) . . . . ?
C1 C6 C12 C14 66.0(4) . . . . ?
C5 C6 C12 C13 124.1(3) . . . . ?
C1 C6 C12 C13 -56.3(4) . . . . ?
C5 C6 C12 C11 5.2(4) . . . . ?
C1 C6 C12 C11 -175.3(3) . . . . ?
C19 N1 C15 C2 -174.3(3) . . . . ?
C16 N1 C15 C2 -56.5(3) . . . . ?
In1 N1 C15 C2 68.1(3) . . . . ?
C3 C2 C15 N1 153.2(3) . . . . ?
C1 C2 C15 N1 -32.6(4) . . . . ?
C15 N1 C16 C17 -145.9(3) . . . . ?
C19 N1 C16 C17 -24.9(3) . . . . ?
In1 N1 C16 C17 98.3(3) . . . . ?
N1 C16 C17 C18 5.7(4) . . . . ?
C16 C17 C18 C19 15.0(4) . . . . ?
C15 N1 C19 C18 154.9(3) . . . . ?
C16 N1 C19 C18 34.1(3) . . . . ?
In1 N1 C19 C18 -92.9(2) . . . . ?
C15 N1 C19 C20 -76.5(3) . . . . ?
C16 N1 C19 C20 162.6(2) . . . . ?
In1 N1 C19 C20 35.7(3) . . . . ?
C17 C18 C19 N1 -30.1(4) . . . . ?
C17 C18 C19 C20 -154.5(3) . . . . ?
C23 N2 C20 C19 -89.7(3) . . . . ?
C24 N2 C20 C19 156.5(2) . . . . ?
In1 N2 C20 C19 37.5(3) . . . . ?
C23 N2 C20 C21 34.0(3) . . . . ?
C24 N2 C20 C21 -79.8(3) . . . . ?
In1 N2 C20 C21 161.2(2) . . . . ?
N1 C19 C20 N2 -50.0(3) . . . . ?
C18 C19 C20 N2 70.6(3) . . . . ?
N1 C19 C20 C21 -169.6(2) . . . . ?
C18 C19 C20 C21 -49.0(4) . . . . ?
N2 C20 C21 C22 -24.9(4) . . . . ?
C19 C20 C21 C22 98.4(3) . . . . ?
C20 C21 C22 C23 6.6(4) . . . . ?
C20 N2 C23 C22 -29.7(3) . . . . ?
C24 N2 C23 C22 88.0(3) . . . . ?
In1 N2 C23 C22 -153.2(2) . . . . ?
C21 C22 C23 N2 13.8(4) . . . . ?
C20 N2 C24 C25 -54.5(3) . . . . ?
C23 N2 C24 C25 -168.5(3) . . . . ?
In1 N2 C24 C25 66.6(3) . . . . ?
N2 C24 C25 C26 126.1(3) . . . . ?
N2 C24 C25 C30 -62.5(4) . . . . ?
C30 C25 C26 C27 -2.3(6) . . . . ?
C24 C25 C26 C27 169.1(4) . . . . ?
C25 C26 C27 C28 -2.7(7) . . . . ?
C25 C26 C27 C31 179.4(4) . . . . ?
C26 C27 C28 C29 2.7(7) . . . . ?
C31 C27 C28 C29 -179.3(5) . . . . ?
C27 C28 C29 C30 2.2(6) . . . . ?
C27 C28 C29 C35 -176.0(4) . . . . ?
In1 O2 C30 C25 15.4(5) . . . . ?
In1 O2 C30 C29 -166.6(2) . . . . ?
C26 C25 C30 O2 -174.8(3) . . . . ?
C24 C25 C30 O2 14.1(5) . . . . ?
C26 C25 C30 C29 7.2(5) . . . . ?
C24 C25 C30 C29 -163.9(3) . . . . ?
C28 C29 C30 O2 175.0(3) . . . . ?
C35 C29 C30 O2 -6.8(5) . . . . ?
C28 C29 C30 C25 -7.0(5) . . . . ?
C35 C29 C30 C25 171.2(3) . . . . ?
C26 C27 C31 C32A 9.9(11) . . . . ?
C28 C27 C31 C32A -167.9(9) . . . . ?
C26 C27 C31 C34 -169.8(8) . . . . ?
C28 C27 C31 C34 12.4(10) . . . . ?
C26 C27 C31 C32 49.6(9) . . . . ?
C28 C27 C31 C32 -128.2(8) . . . . ?
C26 C27 C31 C33A -138.6(9) . . . . ?
C28 C27 C31 C33A 43.6(10) . . . . ?
C26 C27 C31 C34A 117.0(7) . . . . ?
C28 C27 C31 C34A -60.8(7) . . . . ?
C26 C27 C31 C33 -55.7(7) . . . . ?
C28 C27 C31 C33 126.5(7) . . . . ?
C28 C29 C35 C36 126.4(4) . . . . ?
C30 C29 C35 C36 -51.7(5) . . . . ?
C28 C29 C35 C37 -112.6(4) . . . . ?
C30 C29 C35 C37 69.3(5) . . . . ?
C28 C29 C35 C38 7.2(6) . . . . ?
C30 C29 C35 C38 -170.9(4) . . . . ?
In1 O3 C39 C40 -110.6(6) 2_556 . . . ?
In1 O3 C39 C40 93.7(6) . . . . ?
C41 C42 C43 C44 -179.9(7) . . . . ?
C42 C43 C44 C45 -174.3(7) . . . . ?
C43 C44 C45 C46 169.3(7) . . . . ?
C50 C53 C52 C52 168(2) . . . 5_666 ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.086

