# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 1482040'
_audit_update_record             
;
2016-08-25 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cl3 In N2 O7'
_chemical_formula_weight         621.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   12.6427(13)
_cell_length_b                   12.643
_cell_length_c                   14.7501(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2357.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5414[3050]
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14210
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5318
_reflns_number_gt                4254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0613P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_number_reflns         5318
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.11729(3) 0.36727(3) 0.12497(3) 0.02734(11) Uani 1 1 d . . .
Cl1 Cl 0.25472(13) 0.50469(13) 0.1253(2) 0.0450(3) Uani 1 1 d . . .
Cl2 Cl 0.10580(14) 0.35458(15) 0.29215(11) 0.0450(4) Uani 1 1 d . . .
Cl3 Cl 0.10460(14) 0.35568(15) -0.04222(11) 0.0453(4) Uani 1 1 d . . .
O1 O -0.0733(3) 0.3400(3) 0.1151(3) 0.0358(10) Uani 1 1 d . . .
O2 O -0.0047(3) 0.4985(3) 0.1243(4) 0.0371(9) Uani 1 1 d . . .
O3 O 0.0898(3) 0.1770(3) 0.1346(3) 0.0352(9) Uani 1 1 d . . .
O4 O 0.2489(3) 0.2459(3) 0.1248(4) 0.0393(9) Uani 1 1 d . . .
N1 N -0.1979(5) 0.5937(5) 0.0846(4) 0.0530(16) Uani 1 1 d . . .
H1A H -0.1432 0.6335 0.0911 0.064 Uiso 1 1 calc R . .
N2 N 0.3442(5) 0.0518(5) 0.1650(4) 0.0549(16) Uani 1 1 d . . .
H2A H 0.3843 0.1063 0.1583 0.066 Uiso 1 1 calc R . .
C1 C -0.0832(4) 0.4383(5) 0.1141(4) 0.0313(13) Uani 1 1 d . . .
C2 C -0.1893(4) 0.4870(5) 0.0957(4) 0.0284(13) Uani 1 1 d . . .
C3 C -0.2818(4) 0.4239(5) 0.0859(4) 0.0322(13) Uani 1 1 d . . .
H3A H -0.2759 0.3511 0.0929 0.039 Uiso 1 1 calc R . .
C4 C -0.3739(4) 0.4634(4) 0.0676(3) 0.0205(10) Uani 1 1 d . . .
H4A H -0.4326 0.4193 0.0636 0.025 Uiso 1 1 calc R . .
C5 C -0.3847(5) 0.5689(5) 0.0544(4) 0.0329(13) Uani 1 1 d . . .
C6 C -0.4841(5) 0.6124(6) 0.0306(5) 0.0476(18) Uani 1 1 d . . .
H6A H -0.5432 0.5690 0.0262 0.057 Uiso 1 1 calc R . .
C7 C -0.4927(6) 0.7180(6) 0.0142(5) 0.051(2) Uani 1 1 d . . .
H7A H -0.5585 0.7460 -0.0005 0.061 Uiso 1 1 calc R . .
C8 C -0.4056(6) 0.7851(6) 0.0187(5) 0.0489(19) Uani 1 1 d . . .
H8A H -0.4132 0.8563 0.0042 0.059 Uiso 1 1 calc R . .
C9 C -0.3119(6) 0.7482(5) 0.0436(5) 0.0433(16) Uani 1 1 d . . .
H9A H -0.2549 0.7942 0.0489 0.052 Uiso 1 1 calc R . .
C10 C -0.2978(4) 0.6393(5) 0.0622(4) 0.0321(13) Uani 1 1 d . . .
C11 C 0.1893(4) 0.1673(4) 0.1366(4) 0.0320(13) Uani 1 1 d . . .
C12 C 0.2361(4) 0.0611(4) 0.1540(4) 0.0269(13) Uani 1 1 d . . .
C13 C 0.1740(5) -0.0314(5) 0.1647(4) 0.0301(13) Uani 1 1 d . . .
H13A H 0.1010 -0.0258 0.1586 0.036 Uiso 1 1 calc R . .
C14 C 0.2138(4) -0.1231(4) 0.1826(3) 0.0218(10) Uani 1 1 d . . .
H14A H 0.1698 -0.1819 0.1868 0.026 Uiso 1 1 calc R . .
C15 C 0.3186(5) -0.1338(5) 0.1952(4) 0.0337(13) Uani 1 1 d . . .
C16 C 0.3622(6) -0.2339(5) 0.2187(5) 0.0465(18) Uani 1 1 d . . .
H16A H 0.3187 -0.2930 0.2227 0.056 Uiso 1 1 calc R . .
C17 C 0.4676(6) -0.2431(6) 0.2354(5) 0.0504(19) Uani 1 1 d . . .
H17A H 0.4954 -0.3091 0.2500 0.060 Uiso 1 1 calc R . .
C18 C 0.5349(5) -0.1560(6) 0.2313(5) 0.0483(19) Uani 1 1 d . . .
H18A H 0.6061 -0.1636 0.2458 0.058 Uiso 1 1 calc R . .
C19 C 0.4974(5) -0.0620(6) 0.2065(5) 0.0412(16) Uani 1 1 d . . .
H19A H 0.5435 -0.0049 0.2017 0.049 Uiso 1 1 calc R . .
C20 C 0.3889(5) -0.0473(5) 0.1874(4) 0.0311(12) Uani 1 1 d . . .
OW3 O 0.0883(4) -0.3143(4) 0.2254(3) 0.0459(12) Uani 1 1 d . . .
HW3B H 0.0556 -0.3256 0.2748 0.069 Uiso 1 1 d R . .
HW3C H 0.0557 -0.3443 0.1821 0.069 Uiso 1 1 d R . .
OW2 O 0.3227(4) 0.4273(4) -0.1237(4) 0.0598(13) Uani 1 1 d . . .
HW2B H 0.2952 0.3971 -0.1694 0.090 Uiso 1 1 d R . .
HW2C H 0.3266 0.4935 -0.1333 0.090 Uiso 1 1 d R . .
OW1 O 0.4338(4) 0.3378(4) 0.0244(3) 0.0449(12) Uani 1 1 d . . .
HW1B H 0.4704 0.3012 0.0611 0.067 Uiso 1 1 d R . .
HW1A H 0.4324 0.3074 -0.0270 0.067 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O4 2.263(4) . ?
In1 O2 2.266(4) . ?
In1 O3 2.435(4) . ?
In1 O1 2.438(4) . ?
In1 Cl1 2.4571(16) . ?
In1 Cl2 2.4754(16) . ?
In1 Cl3 2.4756(16) . ?
In1 C1 2.693(5) . ?
In1 C11 2.693(5) . ?
O1 C1 1.249(7) . ?
O2 C1 1.259(6) . ?
O3 C11 1.263(6) . ?
O4 C11 1.260(7) . ?
N1 C2 1.363(8) . ?
N1 C10 1.428(8) . ?
N1 H1A 0.8600 . ?
N2 C12 1.382(8) . ?
N2 C20 1.414(8) . ?
N2 H2A 0.8600 . ?
C1 C2 1.501(7) . ?
C2 C3 1.423(8) . ?
C3 C4 1.295(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(8) . ?
C4 H4A 0.9300 . ?
C5 C10 1.418(8) . ?
C5 C6 1.416(8) . ?
C6 C7 1.361(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.392(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.325(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.414(8) . ?
C9 H9A 0.9300 . ?
C11 C12 1.490(7) . ?
C12 C13 1.417(8) . ?
C13 C14 1.291(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.344(8) . ?
C14 H14A 0.9300 . ?
C15 C20 1.414(8) . ?
C15 C16 1.424(8) . ?
C16 C17 1.360(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.393(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.330(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.413(8) . ?
C19 H19A 0.9300 . ?
OW3 HW3B 0.8501 . ?
OW3 HW3C 0.8501 . ?
OW2 HW2B 0.8499 . ?
OW2 HW2C 0.8501 . ?
OW1 HW1B 0.8503 . ?
OW1 HW1A 0.8498 . ?

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
O4 In1 O2 175.58(13) . . ?
O4 In1 O3 55.61(12) . . ?
O2 In1 O3 128.81(13) . . ?
O4 In1 O1 129.09(13) . . ?
O2 In1 O1 55.29(12) . . ?
O3 In1 O1 73.90(11) . . ?
O4 In1 Cl1 87.67(10) . . ?
O2 In1 Cl1 87.92(9) . . ?
O3 In1 Cl1 143.07(9) . . ?
O1 In1 Cl1 143.03(9) . . ?
O4 In1 Cl2 90.01(16) . . ?
O2 In1 Cl2 90.67(16) . . ?
O3 In1 Cl2 82.51(12) . . ?
O1 In1 Cl2 89.56(12) . . ?
Cl1 In1 Cl2 94.89(9) . . ?
O4 In1 Cl3 90.38(16) . . ?
O2 In1 Cl3 89.72(16) . . ?
O3 In1 Cl3 89.45(12) . . ?
O1 In1 Cl3 82.42(12) . . ?
Cl1 In1 Cl3 95.15(9) . . ?
Cl2 In1 Cl3 169.96(5) . . ?
O4 In1 C1 156.59(16) . . ?
O2 In1 C1 27.74(15) . . ?
O3 In1 C1 101.46(15) . . ?
O1 In1 C1 27.61(14) . . ?
Cl1 In1 C1 115.45(13) . . ?
Cl2 In1 C1 91.48(15) . . ?
Cl3 In1 C1 84.22(15) . . ?
O4 In1 C11 27.77(15) . . ?
O2 In1 C11 156.64(15) . . ?
O3 In1 C11 27.95(14) . . ?
O1 In1 C11 101.82(15) . . ?
Cl1 In1 C11 115.14(13) . . ?
Cl2 In1 C11 84.01(15) . . ?
Cl3 In1 C11 91.71(15) . . ?
C1 In1 C11 129.40(16) . . ?
C1 O1 In1 87.6(3) . . ?
C1 O2 In1 95.4(3) . . ?
C11 O3 In1 87.4(3) . . ?
C11 O4 In1 95.5(3) . . ?
C2 N1 C10 119.9(6) . . ?
C2 N1 H1A 120.1 . . ?
C10 N1 H1A 120.1 . . ?
C12 N2 C20 119.8(6) . . ?
C12 N2 H2A 120.1 . . ?
C20 N2 H2A 120.1 . . ?
O1 C1 O2 121.4(5) . . ?
O1 C1 C2 120.0(5) . . ?
O2 C1 C2 118.5(5) . . ?
O1 C1 In1 64.7(3) . . ?
O2 C1 In1 56.9(3) . . ?
C2 C1 In1 171.4(4) . . ?
N1 C2 C3 118.5(5) . . ?
N1 C2 C1 120.0(5) . . ?
C3 C2 C1 121.5(5) . . ?
C4 C3 C2 123.0(6) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C10 121.9(6) . . ?
C4 C5 C6 120.5(6) . . ?
C10 C5 C6 117.6(6) . . ?
C7 C6 C5 119.8(7) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 121.7(6) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C9 C8 C7 120.4(7) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C5 C10 C9 119.9(5) . . ?
C5 C10 N1 116.8(6) . . ?
C9 C10 N1 123.3(6) . . ?
O3 C11 O4 121.0(5) . . ?
O3 C11 C12 119.1(5) . . ?
O4 C11 C12 119.8(5) . . ?
O3 C11 In1 64.6(3) . . ?
O4 C11 In1 56.8(3) . . ?
C12 C11 In1 172.6(4) . . ?
N2 C12 C13 117.7(5) . . ?
N2 C12 C11 119.3(5) . . ?
C13 C12 C11 122.9(5) . . ?
C14 C13 C12 123.3(5) . . ?
C14 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C13 C14 C15 120.2(6) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C20 122.0(6) . . ?
C14 C15 C16 120.3(6) . . ?
C20 C15 C16 117.6(5) . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 121.6(6) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C15 C20 C19 119.5(5) . . ?
C15 C20 N2 117.0(5) . . ?
C19 C20 N2 123.4(6) . . ?
HW3B OW3 HW3C 109.5 . . ?
HW2B OW2 HW2C 109.5 . . ?
HW1B OW1 HW1A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.168
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1482041'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H41 Cl4 In2 N9 O6'
_chemical_formula_weight         1283.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   14.9345(7)
_cell_length_b                   21.3890(10)
_cell_length_c                   17.4012(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.797(2)
_cell_angle_gamma                90.00
_cell_volume                     5551.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10199
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7740
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            29990
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.38
_reflns_number_total             10011
_reflns_number_gt                6003
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10011
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In -0.90608(4) 0.08519(3) -0.18930(3) 0.02558(18) Uani 1 1 d . . .
In2 In -0.39511(4) 0.17622(3) 0.03343(3) 0.02704(18) Uani 1 1 d . . .
Cl1 Cl -0.81349(16) 0.02753(11) -0.27478(14) 0.0437(6) Uani 1 1 d . . .
Cl2 Cl -1.00256(15) 0.14364(12) -0.27765(13) 0.0425(6) Uani 1 1 d . . .
Cl3 Cl -0.49403(15) 0.26576(10) 0.02574(13) 0.0382(5) Uani 1 1 d . . .
Cl4 Cl -0.29318(15) 0.20577(11) 0.13901(13) 0.0402(6) Uani 1 1 d . . .
O1 O -0.8376(4) 0.0642(3) -0.0804(3) 0.0295(13) Uani 1 1 d . . .
O2 O -0.7626(4) 0.1072(3) 0.0206(3) 0.0352(15) Uani 1 1 d . . .
O3 O -0.3321(4) 0.0902(3) -0.0044(3) 0.0340(14) Uani 1 1 d . . .
O4 O -0.2750(4) 0.0445(3) -0.1056(4) 0.0399(15) Uani 1 1 d . . .
N1 N -1.0077(4) 0.1202(3) -0.0908(4) 0.0254(15) Uani 1 1 d . . .
N2 N -0.9968(4) 0.0075(3) -0.1632(4) 0.0248(15) Uani 1 1 d . . .
N3 N -1.1020(4) -0.0363(3) -0.0925(4) 0.0281(16) Uani 1 1 d . . .
H3A H -1.1421 -0.0404 -0.0575 0.034 Uiso 1 1 calc R . .
N4 N -0.7926(4) 0.1583(3) -0.1722(4) 0.0238(15) Uani 1 1 d . . .
N5 N -0.4807(4) 0.1142(3) 0.0994(4) 0.0258(16) Uani 1 1 d . . .
N6 N -0.5934(5) 0.0443(3) 0.1032(4) 0.0305(17) Uani 1 1 d . . .
H6A H -0.6367 0.0188 0.0874 0.037 Uiso 1 1 calc R . .
N7 N -0.5036(4) 0.1292(3) -0.0576(4) 0.0221(14) Uani 1 1 d . . .
N8 N -0.2937(4) 0.2046(3) -0.0556(4) 0.0280(16) Uani 1 1 d . . .
N9 N -0.288(5) 0.058(4) -0.377(3) 0.54(7) Uani 1 1 d . . .
C1 C -0.9630(6) 0.2284(4) -0.0832(6) 0.037(2) Uani 1 1 d . . .
H1A H -0.9327 0.2234 -0.1296 0.045 Uiso 1 1 calc R . .
C2 C -0.9604(7) 0.2855(4) -0.0458(5) 0.042(2) Uani 1 1 d . . .
H2A H -0.9272 0.3194 -0.0653 0.051 Uiso 1 1 calc R . .
C3 C -1.0084(7) 0.2928(5) 0.0227(6) 0.053(3) Uani 1 1 d . . .
H3B H -1.0069 0.3320 0.0483 0.064 Uiso 1 1 calc R . .
C4 C -1.0568(7) 0.2445(4) 0.0527(6) 0.045(3) Uani 1 1 d . . .
H4A H -1.0895 0.2507 0.0975 0.055 Uiso 1 1 calc R . .
C5 C -1.0572(6) 0.1848(4) 0.0153(5) 0.033(2) Uani 1 1 d . . .
C6 C -1.0096(5) 0.1779(4) -0.0536(5) 0.0278(19) Uani 1 1 d . . .
C7 C -1.1045(6) 0.1330(4) 0.0443(5) 0.034(2) Uani 1 1 d . . .
H7A H -1.1364 0.1371 0.0899 0.041 Uiso 1 1 calc R . .
C8 C -1.1040(5) 0.0767(4) 0.0059(5) 0.030(2) Uani 1 1 d . . .
H8A H -1.1355 0.0414 0.0238 0.035 Uiso 1 1 calc R . .
C9 C -1.0544(5) 0.0736(4) -0.0612(4) 0.0198(17) Uani 1 1 d . . .
C10 C -1.0512(5) 0.0148(4) -0.1054(4) 0.0254(18) Uani 1 1 d . . .
C11 C -1.0130(5) -0.0535(4) -0.1905(5) 0.0285(19) Uani 1 1 d . . .
C12 C -1.0779(5) -0.0805(4) -0.1456(5) 0.032(2) Uani 1 1 d . . .
C13 C -0.9740(6) -0.0862(4) -0.2507(5) 0.040(2) Uani 1 1 d . . .
H13A H -0.9305 -0.0678 -0.2817 0.048 Uiso 1 1 calc R . .
C14 C -1.0038(7) -0.1483(5) -0.2618(6) 0.050(3) Uani 1 1 d . . .
H14A H -0.9791 -0.1725 -0.3014 0.061 Uiso 1 1 calc R . .
C15 C -1.0682(7) -0.1756(5) -0.2171(6) 0.051(3) Uani 1 1 d . . .
H15A H -1.0857 -0.2176 -0.2270 0.061 Uiso 1 1 calc R . .
C16 C -1.1085(6) -0.1424(4) -0.1569(5) 0.037(2) Uani 1 1 d . . .
H16A H -1.1528 -0.1606 -0.1265 0.044 Uiso 1 1 calc R . .
C17 C -0.7897(5) 0.1071(4) -0.0485(5) 0.028(2) Uani 1 1 d . . .
C18 C -0.7607(5) 0.1596(4) -0.0995(4) 0.0243(18) Uani 1 1 d . . .
C19 C -0.6996(6) 0.2061(4) -0.0716(5) 0.030(2) Uani 1 1 d . . .
H19A H -0.6796 0.2067 -0.0189 0.035 Uiso 1 1 calc R . .
C20 C -0.6702(6) 0.2498(4) -0.1209(5) 0.036(2) Uani 1 1 d . . .
H20A H -0.6315 0.2824 -0.1027 0.043 Uiso 1 1 calc R . .
C21 C -0.6980(5) 0.2462(4) -0.2006(5) 0.0292(19) Uani 1 1 d . . .
C22 C -0.6622(6) 0.2881(4) -0.2554(5) 0.040(2) Uani 1 1 d . . .
H22A H -0.6229 0.3209 -0.2390 0.048 Uiso 1 1 calc R . .
C23 C -0.6858(6) 0.2802(5) -0.3325(6) 0.041(2) Uani 1 1 d . . .
H23A H -0.6611 0.3069 -0.3696 0.049 Uiso 1 1 calc R . .
C24 C -0.7467(6) 0.2323(4) -0.3566(6) 0.039(2) Uani 1 1 d . . .
H24A H -0.7629 0.2275 -0.4098 0.047 Uiso 1 1 calc R . .
C25 C -0.7826(6) 0.1927(4) -0.3040(5) 0.032(2) Uani 1 1 d . . .
H25A H -0.8239 0.1612 -0.3209 0.038 Uiso 1 1 calc R . .
C26 C -0.7583(5) 0.1987(4) -0.2249(5) 0.0250(18) Uani 1 1 d . . .
C27 C -0.4449(6) 0.1185(5) 0.2442(5) 0.040(2) Uani 1 1 d . . .
H27A H -0.3971 0.1477 0.2432 0.049 Uiso 1 1 calc R . .
C28 C -0.4727(7) 0.0927(5) 0.3133(6) 0.049(3) Uani 1 1 d . . .
H28A H -0.4432 0.1048 0.3606 0.059 Uiso 1 1 calc R . .
C29 C -0.5439(7) 0.0489(5) 0.3142(6) 0.050(3) Uani 1 1 d . . .
H29A H -0.5603 0.0322 0.3621 0.060 Uiso 1 1 calc R . .
C30 C -0.5908(7) 0.0293(5) 0.2472(5) 0.046(3) Uani 1 1 d . . .
H30A H -0.6385 0.0000 0.2480 0.056 Uiso 1 1 calc R . .
C31 C -0.5631(5) 0.0556(4) 0.1791(5) 0.0293(19) Uani 1 1 d . . .
C32 C -0.4920(6) 0.0985(4) 0.1769(5) 0.030(2) Uani 1 1 d . . .
C33 C -0.5418(5) 0.0809(4) 0.0586(5) 0.0252(18) Uani 1 1 d . . .
C34 C -0.5510(5) 0.0847(4) -0.0259(5) 0.0243(18) Uani 1 1 d . . .
C35 C -0.6058(5) 0.0398(4) -0.0667(5) 0.0271(19) Uani 1 1 d . . .
H35A H -0.6374 0.0084 -0.0405 0.033 Uiso 1 1 calc R . .
C36 C -0.6106(6) 0.0444(4) -0.1470(5) 0.030(2) Uani 1 1 d . . .
H36A H -0.6455 0.0153 -0.1769 0.036 Uiso 1 1 calc R . .
C37 C -0.5629(6) 0.0927(4) -0.1837(5) 0.030(2) Uani 1 1 d . . .
C38 C -0.5110(5) 0.1357(4) -0.1372(5) 0.0252(18) Uani 1 1 d . . .
C39 C -0.4680(5) 0.1860(4) -0.1712(5) 0.030(2) Uani 1 1 d . . .
H39A H -0.4365 0.2163 -0.1404 0.036 Uiso 1 1 calc R . .
C40 C -0.4721(6) 0.1910(5) -0.2509(5) 0.040(2) Uani 1 1 d . . .
H40A H -0.4410 0.2240 -0.2746 0.048 Uiso 1 1 calc R . .
C41 C -0.5226(7) 0.1472(5) -0.2981(6) 0.046(3) Uani 1 1 d . . .
H41A H -0.5245 0.1511 -0.3525 0.056 Uiso 1 1 calc R . .
C42 C -0.5677(7) 0.1002(4) -0.2646(5) 0.041(2) Uani 1 1 d . . .
H42A H -0.6027 0.0721 -0.2957 0.049 Uiso 1 1 calc R . .
C43 C -0.2945(5) 0.0913(4) -0.0654(5) 0.0245(18) Uani 1 1 d . . .
C44 C -0.2679(5) 0.1554(4) -0.0965(5) 0.029(2) Uani 1 1 d . . .
C45 C -0.2216(6) 0.1608(5) -0.1647(5) 0.039(2) Uani 1 1 d . . .
H45A H -0.2041 0.1248 -0.1921 0.047 Uiso 1 1 calc R . .
C46 C -0.2022(6) 0.2211(5) -0.1909(6) 0.041(2) Uani 1 1 d . . .
H46A H -0.1733 0.2269 -0.2377 0.049 Uiso 1 1 calc R . .
C47 C -0.2265(6) 0.2730(4) -0.1463(5) 0.036(2) Uani 1 1 d . . .
C48 C -0.2076(7) 0.3361(5) -0.1700(7) 0.055(3) Uani 1 1 d . . .
H48A H -0.1810 0.3438 -0.2176 0.066 Uiso 1 1 calc R . .
C49 C -0.2283(8) 0.3843(6) -0.1231(7) 0.064(3) Uani 1 1 d . . .
H49A H -0.2161 0.4259 -0.1388 0.076 Uiso 1 1 calc R . .
C50 C -0.2681(7) 0.3742(5) -0.0505(7) 0.061(3) Uani 1 1 d . . .
H50A H -0.2798 0.4089 -0.0185 0.073 Uiso 1 1 calc R . .
C51 C -0.2896(6) 0.3141(4) -0.0266(6) 0.041(2) Uani 1 1 d . . .
H51A H -0.3159 0.3072 0.0213 0.049 Uiso 1 1 calc R . .
C52 C -0.2708(6) 0.2635(4) -0.0761(5) 0.033(2) Uani 1 1 d . . .
OW2 O -0.6455(17) 0.0644(11) 0.5282(14) 0.301(12) Uani 1 1 d . . .
HW2A H -0.5923 0.0501 0.5325 0.451 Uiso 1 1 d R . .
HW2B H -0.6466 0.1010 0.5472 0.451 Uiso 1 1 d R . .
OW1 O -0.058(3) 0.504(4) 0.003(5) 0.59(4) Uani 1 1 d . . .
HW1A H -0.0179 0.4958 -0.0286 0.882 Uiso 1 1 d R . .
HW1B H -0.0727 0.5425 -0.0015 0.882 Uiso 1 1 d R . .
C53 C -0.1751(16) 0.0083(11) -0.3046(14) 0.147(8) Uani 1 1 d . . .
H53A H -0.1167 0.0292 -0.2997 0.220 Uiso 1 1 calc R . .
H53B H -0.1681 -0.0327 -0.3289 0.220 Uiso 1 1 calc R . .
H53C H -0.1986 0.0027 -0.2535 0.220 Uiso 1 1 calc R . .
C54 C -0.238(5) 0.047(3) -0.352(4) 0.29(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.157(6) . ?
In1 N2 2.206(6) . ?
In1 N4 2.314(6) . ?
In1 Cl2 2.406(2) . ?
In1 Cl1 2.418(2) . ?
In1 N1 2.461(6) . ?
In2 O3 2.183(6) . ?
In2 N5 2.203(6) . ?
In2 N8 2.301(6) . ?
In2 Cl4 2.412(2) . ?
In2 Cl3 2.418(2) . ?
In2 N7 2.427(6) . ?
O1 C17 1.274(10) . ?
O2 C17 1.249(10) . ?
O3 C43 1.224(10) . ?
O4 C43 1.263(10) . ?
N1 C9 1.333(10) . ?
N1 C6 1.396(10) . ?
N2 C10 1.332(10) . ?
N2 C11 1.405(10) . ?
N3 C10 1.354(10) . ?
N3 C12 1.383(11) . ?
N3 H3A 0.8800 . ?
N4 C18 1.331(10) . ?
N4 C26 1.378(10) . ?
N5 C33 1.336(10) . ?
N5 C32 1.408(10) . ?
N6 C33 1.368(10) . ?
N6 C31 1.396(10) . ?
N6 H6A 0.8800 . ?
N7 C34 1.323(10) . ?
N7 C38 1.392(10) . ?
N8 C44 1.338(11) . ?
N8 C52 1.357(10) . ?
N9 C54 0.88(13) . ?
C1 C2 1.385(12) . ?
C1 C6 1.397(12) . ?
C1 H1A 0.9500 . ?
C2 C3 1.429(14) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(14) . ?
C3 H3B 0.9500 . ?
C4 C5 1.433(12) . ?
C4 H4A 0.9500 . ?
C5 C7 1.421(12) . ?
C5 C6 1.430(12) . ?
C7 C8 1.376(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.415(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.475(11) . ?
C11 C12 1.399(12) . ?
C11 C13 1.411(12) . ?
C12 C16 1.411(12) . ?
C13 C14 1.411(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(14) . ?
C14 H14A 0.9500 . ?
C15 C16 1.422(14) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.507(11) . ?
C18 C19 1.420(11) . ?
C19 C20 1.356(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.431(12) . ?
C20 H20A 0.9500 . ?
C21 C26 1.408(11) . ?
C21 C22 1.431(12) . ?
C22 C23 1.381(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.421(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.374(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.412(11) . ?
C25 H25A 0.9500 . ?
C27 C32 1.403(12) . ?
C27 C28 1.404(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.418(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(14) . ?
C29 H29A 0.9500 . ?
C30 C31 1.393(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.406(12) . ?
C33 C34 1.471(11) . ?
C34 C35 1.428(11) . ?
C35 C36 1.400(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.424(11) . ?
C36 H36A 0.9500 . ?
C37 C42 1.414(12) . ?
C37 C38 1.429(12) . ?
C38 C39 1.400(11) . ?
C39 C40 1.388(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.435(14) . ?
C40 H40A 0.9500 . ?
C41 C42 1.356(13) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.534(12) . ?
C44 C45 1.407(12) . ?
C45 C46 1.402(13) . ?
C45 H45A 0.9500 . ?
C46 C47 1.411(13) . ?
C46 H46A 0.9500 . ?
C47 C52 1.433(12) . ?
C47 C48 1.443(13) . ?
C48 C49 1.360(16) . ?
C48 H48A 0.9500 . ?
C49 C50 1.438(16) . ?
C49 H49A 0.9500 . ?
C50 C51 1.393(14) . ?
C50 H50A 0.9500 . ?
C51 C52 1.419(13) . ?
C51 H51A 0.9500 . ?
OW2 HW2A 0.8501 . ?
OW2 HW2B 0.8501 . ?
OW1 OW1 1.76(8) 3_565 ?
OW1 HW1A 0.8500 . ?
OW1 HW1B 0.8501 . ?
C53 C54 1.47(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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 In1 N2 86.1(2) . . ?
O1 In1 N4 73.4(2) . . ?
N2 In1 N4 159.4(2) . . ?
O1 In1 Cl2 156.03(16) . . ?
N2 In1 Cl2 99.69(17) . . ?
N4 In1 Cl2 98.23(17) . . ?
O1 In1 Cl1 99.96(16) . . ?
N2 In1 Cl1 96.79(18) . . ?
N4 In1 Cl1 89.22(17) . . ?
Cl2 In1 Cl1 102.39(9) . . ?
O1 In1 N1 74.6(2) . . ?
N2 In1 N1 71.3(2) . . ?
N4 In1 N1 100.3(2) . . ?
Cl2 In1 N1 85.20(16) . . ?
Cl1 In1 N1 166.97(17) . . ?
O3 In2 N5 85.4(2) . . ?
O3 In2 N8 73.3(2) . . ?
N5 In2 N8 158.1(2) . . ?
O3 In2 Cl4 100.69(16) . . ?
N5 In2 Cl4 96.95(18) . . ?
N8 In2 Cl4 91.84(17) . . ?
O3 In2 Cl3 157.20(16) . . ?
N5 In2 Cl3 97.89(18) . . ?
N8 In2 Cl3 100.01(19) . . ?
Cl4 In2 Cl3 101.29(8) . . ?
O3 In2 N7 74.8(2) . . ?
N5 In2 N7 72.9(2) . . ?
N8 In2 N7 96.3(2) . . ?
Cl4 In2 N7 169.00(16) . . ?
Cl3 In2 N7 84.56(16) . . ?
C17 O1 In1 117.7(5) . . ?
C43 O3 In2 117.9(5) . . ?
C9 N1 C6 117.3(7) . . ?
C9 N1 In1 113.2(5) . . ?
C6 N1 In1 128.3(5) . . ?
C10 N2 C11 105.3(6) . . ?
C10 N2 In1 118.1(5) . . ?
C11 N2 In1 136.6(5) . . ?
C10 N3 C12 106.0(7) . . ?
C10 N3 H3A 127.0 . . ?
C12 N3 H3A 127.0 . . ?
C18 N4 C26 119.5(7) . . ?
C18 N4 In1 111.2(5) . . ?
C26 N4 In1 129.2(5) . . ?
C33 N5 C32 105.8(7) . . ?
C33 N5 In2 116.2(5) . . ?
C32 N5 In2 138.0(5) . . ?
C33 N6 C31 105.9(7) . . ?
C33 N6 H6A 127.1 . . ?
C31 N6 H6A 127.1 . . ?
C34 N7 C38 117.9(7) . . ?
C34 N7 In2 112.3(5) . . ?
C38 N7 In2 128.8(5) . . ?
C44 N8 C52 120.6(7) . . ?
C44 N8 In2 111.5(5) . . ?
C52 N8 In2 127.2(6) . . ?
C2 C1 C6 120.8(9) . . ?
C2 C1 H1A 119.6 . . ?
C6 C1 H1A 119.6 . . ?
C1 C2 C3 119.0(10) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 121.8(10) . . ?
C4 C3 H3B 119.1 . . ?
C2 C3 H3B 119.1 . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C7 C5 C6 119.5(8) . . ?
C7 C5 C4 121.7(8) . . ?
C6 C5 C4 118.7(8) . . ?
N1 C6 C1 119.4(8) . . ?
N1 C6 C5 120.2(8) . . ?
C1 C6 C5 120.4(8) . . ?
C8 C7 C5 119.6(8) . . ?
C8 C7 H7A 120.2 . . ?
C5 C7 H7A 120.2 . . ?
C7 C8 C9 117.3(8) . . ?
C7 C8 H8A 121.4 . . ?
C9 C8 H8A 121.4 . . ?
N1 C9 C8 126.0(7) . . ?
N1 C9 C10 113.9(6) . . ?
C8 C9 C10 120.1(7) . . ?
N2 C10 N3 113.4(7) . . ?
N2 C10 C9 122.0(7) . . ?
N3 C10 C9 124.7(7) . . ?
C12 C11 N2 107.9(7) . . ?
C12 C11 C13 122.1(8) . . ?
N2 C11 C13 130.0(8) . . ?
N3 C12 C11 107.4(7) . . ?
N3 C12 C16 130.0(8) . . ?
C11 C12 C16 122.6(8) . . ?
C11 C13 C14 115.5(9) . . ?
C11 C13 H13A 122.3 . . ?
C14 C13 H13A 122.3 . . ?
C15 C14 C13 122.6(9) . . ?
C15 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
C14 C15 C16 122.0(9) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C12 C16 C15 115.2(8) . . ?
C12 C16 H16A 122.4 . . ?
C15 C16 H16A 122.4 . . ?
O2 C17 O1 124.8(8) . . ?
O2 C17 C18 118.4(8) . . ?
O1 C17 C18 116.8(7) . . ?
N4 C18 C19 122.2(7) . . ?
N4 C18 C17 116.4(7) . . ?
C19 C18 C17 121.3(7) . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 119.2(8) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C26 C21 C20 118.8(8) . . ?
C26 C21 C22 120.4(8) . . ?
C20 C21 C22 120.8(8) . . ?
C23 C22 C21 119.0(9) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 120.3(9) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 120.9(9) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.2(9) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
N4 C26 C21 120.4(7) . . ?
N4 C26 C25 120.3(7) . . ?
C21 C26 C25 119.3(8) . . ?
C32 C27 C28 116.0(9) . . ?
C32 C27 H27A 122.0 . . ?
C28 C27 H27A 122.0 . . ?
C27 C28 C29 121.5(10) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 122.4(9) . . ?
C30 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
C31 C30 C29 115.6(9) . . ?
C31 C30 H30A 122.2 . . ?
C29 C30 H30A 122.2 . . ?
C30 C31 N6 129.8(8) . . ?
C30 C31 C32 122.9(8) . . ?
N6 C31 C32 107.3(7) . . ?
C27 C32 C31 121.6(8) . . ?
C27 C32 N5 130.4(8) . . ?
C31 C32 N5 108.0(7) . . ?
N5 C33 N6 113.1(7) . . ?
N5 C33 C34 122.1(7) . . ?
N6 C33 C34 124.9(7) . . ?
N7 C34 C35 125.6(7) . . ?
N7 C34 C33 115.5(7) . . ?
C35 C34 C33 118.9(7) . . ?
C36 C35 C34 116.7(8) . . ?
C36 C35 H35A 121.6 . . ?
C34 C35 H35A 121.6 . . ?
C35 C36 C37 119.8(8) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C42 C37 C36 121.8(8) . . ?
C42 C37 C38 119.3(8) . . ?
C36 C37 C38 118.9(8) . . ?
N7 C38 C39 118.8(7) . . ?
N7 C38 C37 121.0(7) . . ?
C39 C38 C37 120.2(7) . . ?
C40 C39 C38 118.8(8) . . ?
C40 C39 H39A 120.6 . . ?
C38 C39 H39A 120.6 . . ?
C39 C40 C41 121.2(9) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C42 C41 C40 119.7(9) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C41 C42 C37 120.7(9) . . ?
C41 C42 H42A 119.7 . . ?
C37 C42 H42A 119.7 . . ?
O3 C43 O4 126.4(8) . . ?
O3 C43 C44 117.4(7) . . ?
O4 C43 C44 116.2(7) . . ?
N8 C44 C45 123.4(8) . . ?
N8 C44 C43 115.4(7) . . ?
C45 C44 C43 121.1(8) . . ?
C46 C45 C44 117.8(9) . . ?
C46 C45 H45A 121.1 . . ?
C44 C45 H45A 121.1 . . ?
C45 C46 C47 118.9(9) . . ?
C45 C46 H46A 120.6 . . ?
C47 C46 H46A 120.6 . . ?
C46 C47 C52 119.9(8) . . ?
C46 C47 C48 121.3(9) . . ?
C52 C47 C48 118.7(9) . . ?
C49 C48 C47 119.0(10) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 121.9(10) . . ?
C48 C49 H49A 119.1 . . ?
C50 C49 H49A 119.1 . . ?
C51 C50 C49 120.8(11) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C50 C51 C52 117.8(10) . . ?
C50 C51 H51A 121.1 . . ?
C52 C51 H51A 121.1 . . ?
N8 C52 C51 119.3(8) . . ?
N8 C52 C47 119.2(8) . . ?
C51 C52 C47 121.5(8) . . ?
HW2A OW2 HW2B 109.5 . . ?
OW1 OW1 HW1A 37.8 3_565 . ?
OW1 OW1 HW1B 109.9 3_565 . ?
HW1A OW1 HW1B 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N9 C54 C53 159(8) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.711
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.151
