#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:46:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180195 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7109179
loop_
_publ_author_name
'Dinesh C. Aluthge'
'Brian O. Patricka'
'Parisa Mehrkhodavandi'
_publ_section_title
;
 A highly active and site selective indium catalyst for lactide
 polymerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              4295
_journal_paper_doi               10.1039/c2cc33519k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C100 H162 In2 N4 O6'
_chemical_formula_weight         1745.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.009(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.0584(14)
_cell_length_b                   17.6316(9)
_cell_length_c                   20.2917(11)
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.42
_cell_volume                     9768.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.141
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6331
_diffrn_reflns_theta_full        22.64
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                4925
_reflns_number_total             6435
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2cc33519k.txt
_cod_data_source_block           pm079
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7109179
loop_
_symmetry_equiv_pos_as_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'
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
C1 C 0.4983(3) 0.7948(4) 0.4187(4) 0.0220(17) Uani 1 1 d .
C2 C 0.5353(3) 0.8344(4) 0.4730(4) 0.0239(19) Uani 1 1 d .
C3 C 0.5662(3) 0.7947(4) 0.5314(4) 0.0241(18) Uani 1 1 d .
H3 H 0.5906 0.8221 0.5668 0.029 Uiso 1 1 calc R
C4 C 0.5628(3) 0.7177(4) 0.5395(4) 0.028(2) Uani 1 1 d .
C5 C 0.5244(3) 0.6811(4) 0.4878(4) 0.0241(18) Uani 1 1 d .
H5 H 0.5201 0.6285 0.4940 0.029 Uiso 1 1 calc R
C6 C 0.4926(3) 0.7148(4) 0.4290(4) 0.0252(19) Uani 1 1 d .
C7 C 0.5438(3) 0.9152(4) 0.4737(4) 0.0207(19) Uani 1 1 d .
H7 H 0.5680 0.9344 0.5148 0.025 Uiso 1 1 calc R
C8 C 0.5362(3) 1.0463(4) 0.4379(4) 0.0251(19) Uani 1 1 d .
H8 H 0.5121 1.0700 0.4569 0.030 Uiso 1 1 calc R
C9 C 0.5868(3) 1.0639(4) 0.4893(4) 0.0254(19) Uani 1 1 d .
H9A H 0.6119 1.0390 0.4736 0.030 Uiso 1 1 calc R
H9B H 0.5900 1.0434 0.5360 0.030 Uiso 1 1 calc R
C10 C 0.5958(3) 1.1503(4) 0.4945(4) 0.030(2) Uani 1 1 d .
H10A H 0.5730 1.1744 0.5150 0.036 Uiso 1 1 calc R
H10B H 0.6296 1.1606 0.5260 0.036 Uiso 1 1 calc R
C11 C 0.5882(3) 1.1838(4) 0.4236(4) 0.027(2) Uani 1 1 d .
H11A H 0.6123 1.1618 0.4045 0.032 Uiso 1 1 calc R
H11B H 0.5938 1.2392 0.4283 0.032 Uiso 1 1 calc R
C12 C 0.5372(3) 1.1688(4) 0.3733(4) 0.027(2) Uani 1 1 d .
H12A H 0.5333 1.1916 0.3271 0.032 Uiso 1 1 calc R
H12B H 0.5129 1.1924 0.3912 0.032 Uiso 1 1 calc R
C13 C 0.5281(3) 1.0834(4) 0.3649(4) 0.0251(19) Uani 1 1 d .
H13 H 0.5528 1.0614 0.3461 0.030 Uiso 1 1 calc R
C14 C 0.4434(3) 1.1034(4) 0.2928(4) 0.0222(18) Uani 1 1 d .
H14 H 0.4507 1.1561 0.2953 0.027 Uiso 1 1 calc R
C15 C 0.3931(3) 1.0814(4) 0.2593(4) 0.0207(18) Uani 1 1 d .
C16 C 0.3608(3) 1.1374(4) 0.2178(4) 0.0252(19) Uani 1 1 d .
H16 H 0.3740 1.1851 0.2117 0.030 Uiso 1 1 calc R
C17 C 0.3120(3) 1.1255(4) 0.1866(4) 0.0229(19) Uani 1 1 d .
C18 C 0.2941(3) 1.0559(4) 0.2025(4) 0.027(2) Uani 1 1 d .
H18 H 0.2599 1.0471 0.1826 0.032 Uiso 1 1 calc R
C19 C 0.3222(3) 0.9997(4) 0.2445(5) 0.0215(19) Uani 1 1 d .
C20 C 0.3737(3) 1.0108(4) 0.2711(5) 0.0227(19) Uani 1 1 d .
C21 C 0.5978(3) 0.6735(4) 0.6010(4) 0.032(2) Uani 1 1 d .
C22 C 0.6408(3) 0.7210(5) 0.6445(5) 0.047(3) Uani 1 1 d .
H22A H 0.6288 0.7651 0.6632 0.071 Uiso 1 1 calc R
H22B H 0.6594 0.7381 0.6151 0.071 Uiso 1 1 calc R
H22C H 0.6620 0.6904 0.6834 0.071 Uiso 1 1 calc R
C23 C 0.5709(4) 0.6433(6) 0.6485(6) 0.063(3) Uani 1 1 d .
H23A H 0.5411 0.6169 0.6200 0.095 Uiso 1 1 calc R
H23B H 0.5622 0.6857 0.6732 0.095 Uiso 1 1 calc R
H23C H 0.5922 0.6080 0.6828 0.095 Uiso 1 1 calc R
C24 C 0.6183(4) 0.6049(5) 0.5723(5) 0.050(3) Uani 1 1 d .
H24A H 0.6348 0.6229 0.5405 0.075 Uiso 1 1 calc R
H24B H 0.5913 0.5710 0.5469 0.075 Uiso 1 1 calc R
H24C H 0.6418 0.5774 0.6115 0.075 Uiso 1 1 calc R
C25 C 0.4528(3) 0.6700(4) 0.3725(4) 0.027(2) Uani 1 1 d .
C26 C 0.4637(3) 0.6693(5) 0.3043(4) 0.036(2) Uani 1 1 d .
H26A H 0.4949 0.6435 0.3118 0.053 Uiso 1 1 calc R
H26B H 0.4657 0.7216 0.2890 0.053 Uiso 1 1 calc R
H26C H 0.4374 0.6425 0.2681 0.053 Uiso 1 1 calc R
C27 C 0.4021(3) 0.7036(4) 0.3609(4) 0.029(2) Uani 1 1 d .
H27A H 0.4012 0.7562 0.3451 0.044 Uiso 1 1 calc R
H27B H 0.3953 0.7021 0.4050 0.044 Uiso 1 1 calc R
H27C H 0.3773 0.6739 0.3253 0.044 Uiso 1 1 calc R
C28 C 0.4501(3) 0.5863(4) 0.3943(5) 0.035(2) Uani 1 1 d .
H28A H 0.4423 0.5846 0.4376 0.053 Uiso 1 1 calc R
H28B H 0.4818 0.5617 0.4021 0.053 Uiso 1 1 calc R
H28C H 0.4246 0.5597 0.3569 0.053 Uiso 1 1 calc R
C29 C 0.2762(3) 1.1820(4) 0.1378(4) 0.028(2) Uani 1 1 d .
C30 C 0.3007(3) 1.2600(5) 0.1369(5) 0.037(2) Uani 1 1 d .
H30A H 0.2762 1.2957 0.1081 0.056 Uiso 1 1 calc R
H30B H 0.3270 1.2540 0.1173 0.056 Uiso 1 1 calc R
H30C H 0.3145 1.2795 0.1849 0.056 Uiso 1 1 calc R
C31 C 0.2326(3) 1.1967(5) 0.1630(5) 0.047(3) Uani 1 1 d .
H31A H 0.2140 1.1497 0.1600 0.070 Uiso 1 1 calc R
H31B H 0.2112 1.2355 0.1332 0.070 Uiso 1 1 calc R
H31C H 0.2448 1.2144 0.2117 0.070 Uiso 1 1 calc R
C32 C 0.2573(3) 1.1497(5) 0.0638(5) 0.046(3) Uani 1 1 d .
H32A H 0.2392 1.1028 0.0635 0.069 Uiso 1 1 calc R
H32B H 0.2850 1.1389 0.0481 0.069 Uiso 1 1 calc R
H32C H 0.2355 1.1867 0.0321 0.069 Uiso 1 1 calc R
C33 C 0.2975(3) 0.9284(4) 0.2607(4) 0.0246(19) Uani 1 1 d .
C34 C 0.2418(3) 0.9322(5) 0.2321(5) 0.041(2) Uani 1 1 d .
H34A H 0.2309 0.9790 0.2484 0.061 Uiso 1 1 calc R
H34B H 0.2283 0.8884 0.2490 0.061 Uiso 1 1 calc R
H34C H 0.2303 0.9318 0.1808 0.061 Uiso 1 1 calc R
C35 C 0.3131(3) 0.9176(5) 0.3403(4) 0.033(2) Uani 1 1 d .
H35A H 0.2959 0.8738 0.3505 0.049 Uiso 1 1 calc R
H35B H 0.3049 0.9632 0.3615 0.049 Uiso 1 1 calc R
H35C H 0.3485 0.9089 0.3597 0.049 Uiso 1 1 calc R
C36 C 0.3132(3) 0.8578(4) 0.2296(5) 0.034(2) Uani 1 1 d .
H36A H 0.3046 0.8643 0.1788 0.051 Uiso 1 1 calc R
H36B H 0.2964 0.8131 0.2390 0.051 Uiso 1 1 calc R
H36C H 0.3487 0.8509 0.2511 0.051 Uiso 1 1 calc R
C37 C 0.4096(3) 0.8976(4) 0.1589(4) 0.0248(19) Uani 1 1 d .
H37A H 0.4056 0.9166 0.1113 0.030 Uiso 1 1 calc R
H37B H 0.3837 0.9208 0.1737 0.030 Uiso 1 1 calc R
C38 C 0.4033(3) 0.8112(4) 0.1562(5) 0.034(2) Uani 1 1 d .
H38A H 0.4049 0.7925 0.2024 0.051 Uiso 1 1 calc R
H38B H 0.4295 0.7878 0.1430 0.051 Uiso 1 1 calc R
H38C H 0.3715 0.7980 0.1214 0.051 Uiso 1 1 calc R
C39 C 0.3780(4) 0.5920(5) 0.5462(5) 0.049(3) Uani 1 1 d .
H39A H 0.3643 0.6412 0.5540 0.059 Uiso 1 1 calc R
H39B H 0.3702 0.5855 0.4950 0.059 Uiso 1 1 calc R
C40 C 0.4330(4) 0.5924(6) 0.5823(5) 0.056(3) Uani 1 1 d .
H40A H 0.4470 0.5467 0.5682 0.067 Uiso 1 1 calc R
H40B H 0.4468 0.6374 0.5667 0.067 Uiso 1 1 calc R
C41 C 0.4475(5) 0.5940(8) 0.6612(6) 0.080(4) Uani 1 1 d .
H41A H 0.4836 0.5908 0.6825 0.096 Uiso 1 1 calc R
H41B H 0.4369 0.6425 0.6759 0.096 Uiso 1 1 calc R
C42 C 0.4246(5) 0.5290(7) 0.6871(6) 0.069(3) Uani 1 1 d .
H42A H 0.4338 0.5322 0.7387 0.083 Uiso 1 1 calc R
H42B H 0.4372 0.4803 0.6756 0.083 Uiso 1 1 calc R
C43 C 0.3692(5) 0.5312(7) 0.6534(6) 0.065(3) Uani 1 1 d .
H43A H 0.3563 0.5780 0.6678 0.078 Uiso 1 1 calc R
H43B H 0.3547 0.4871 0.6694 0.078 Uiso 1 1 calc R
C44 C 0.3545(5) 0.5292(8) 0.5733(6) 0.073(4) Uani 1 1 d .
H44A H 0.3643 0.4798 0.5589 0.088 Uiso 1 1 calc R
H44B H 0.3185 0.5336 0.5520 0.088 Uiso 1 1 calc R
C45 C 0.2133(4) 0.4340(6) 0.5046(6) 0.053(3) Uani 1 1 d .
H45A H 0.2316 0.4802 0.5261 0.064 Uiso 1 1 calc R
H45B H 0.1878 0.4488 0.4599 0.064 Uiso 1 1 calc R
C46 C 0.2484(4) 0.3774(6) 0.4896(5) 0.052(3) Uani 1 1 d .
H46A H 0.2659 0.4024 0.4614 0.063 Uiso 1 1 calc R
H46B H 0.2295 0.3344 0.4621 0.063 Uiso 1 1 calc R
C47 C 0.2855(3) 0.3479(5) 0.5582(6) 0.051(3) Uani 1 1 d .
H47A H 0.3054 0.3072 0.5476 0.062 Uiso 1 1 calc R
H47B H 0.3079 0.3896 0.5818 0.062 Uiso 1 1 calc R
C48 C 0.2604(4) 0.3171(5) 0.6075(6) 0.054(3) Uani 1 1 d .
H48A H 0.2411 0.2715 0.5864 0.064 Uiso 1 1 calc R
H48B H 0.2855 0.3020 0.6525 0.064 Uiso 1 1 calc R
C49 C 0.2272(4) 0.3754(5) 0.6213(5) 0.052(3) Uani 1 1 d .
H49A H 0.2468 0.4195 0.6458 0.062 Uiso 1 1 calc R
H49B H 0.2105 0.3535 0.6520 0.062 Uiso 1 1 calc R
C50 C 0.1892(3) 0.4015(6) 0.5528(5) 0.049(3) Uani 1 1 d .
H50A H 0.1684 0.3580 0.5297 0.059 Uiso 1 1 calc R
H50B H 0.1679 0.4404 0.5627 0.059 Uiso 1 1 calc R
N1 N 0.5232(2) 0.9646(3) 0.4262(3) 0.0201(14) Uani 1 1 d .
N2 N 0.4792(2) 1.0570(3) 0.3196(4) 0.0238(16) Uani 1 1 d .
O1 O 0.46971(18) 0.8278(3) 0.3608(3) 0.0256(13) Uani 1 1 d .
O2 O 0.40223(17) 0.9559(3) 0.3093(3) 0.0222(12) Uani 1 1 d .
O3 O 0.45645(17) 0.9202(3) 0.2062(3) 0.0188(12) Uani 1 1 d .
In1 In 0.47555(2) 0.93206(3) 0.31633(3) 0.0197(2) Uani 1 1 d .
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'
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
O1 C1 C2 123.3(7) . .
O1 C1 C6 119.4(7) . .
C2 C1 C6 117.3(7) . .
C3 C2 C1 120.1(7) . .
C3 C2 C7 115.1(7) . .
C1 C2 C7 124.8(7) . .
C4 C3 C2 122.7(7) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 116.0(7) . .
C3 C4 C21 123.1(7) . .
C5 C4 C21 120.9(7) . .
C6 C5 C4 125.4(7) . .
C6 C5 H5 117.3 . .
C4 C5 H5 117.3 . .
C5 C6 C1 118.3(7) . .
C5 C6 C25 122.5(7) . .
C1 C6 C25 119.2(7) . .
N1 C7 C2 128.8(7) . .
N1 C7 H7 115.6 . .
C2 C7 H7 115.6 . .
N1 C8 C9 116.2(6) . .
N1 C8 C13 107.9(6) . .
C9 C8 C13 111.3(7) . .
N1 C8 H8 107.0 . .
C9 C8 H8 107.0 . .
C13 C8 H8 107.0 . .
C8 C9 C10 110.5(6) . .
C8 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
C8 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C11 C10 C9 110.9(7) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C10 C11 C12 111.6(7) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C11 C12 C13 109.9(6) . .
C11 C12 H12A 109.7 . .
C13 C12 H12A 109.7 . .
C11 C12 H12B 109.7 . .
C13 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
N2 C13 C12 118.2(6) . .
N2 C13 C8 105.1(6) . .
C12 C13 C8 110.1(7) . .
N2 C13 H13 107.7 . .
C12 C13 H13 107.7 . .
C8 C13 H13 107.7 . .
N2 C14 C15 124.9(7) . .
N2 C14 H14 117.6 . .
C15 C14 H14 117.6 . .
C20 C15 C16 119.4(7) . .
C20 C15 C14 123.7(7) . .
C16 C15 C14 116.6(7) . .
C17 C16 C15 122.7(7) . .
C17 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C16 C17 C18 115.8(7) . .
C16 C17 C29 124.8(7) . .
C18 C17 C29 119.3(7) . .
C19 C18 C17 125.4(7) . .
C19 C18 H18 117.3 . .
C17 C18 H18 117.3 . .
C18 C19 C20 117.4(7) . .
C18 C19 C33 120.0(7) . .
C20 C19 C33 122.6(7) . .
O2 C20 C15 122.0(7) . .
O2 C20 C19 119.0(7) . .
C15 C20 C19 118.9(7) . .
C22 C21 C4 112.4(7) . .
C22 C21 C23 108.9(8) . .
C4 C21 C23 110.6(7) . .
C22 C21 C24 107.7(7) . .
C4 C21 C24 109.0(7) . .
C23 C21 C24 108.1(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C27 110.7(7) . .
C26 C25 C6 110.1(6) . .
C27 C25 C6 110.8(6) . .
C26 C25 C28 107.3(7) . .
C27 C25 C28 105.9(6) . .
C6 C25 C28 112.0(7) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C32 C29 C17 109.4(7) . .
C32 C29 C31 109.3(7) . .
C17 C29 C31 110.4(7) . .
C32 C29 C30 109.4(7) . .
C17 C29 C30 111.7(7) . .
C31 C29 C30 106.6(7) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C35 107.3(7) . .
C34 C33 C36 107.9(7) . .
C35 C33 C36 108.1(7) . .
C34 C33 C19 113.3(7) . .
C35 C33 C19 109.6(6) . .
C36 C33 C19 110.5(6) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O3 C37 C38 112.1(6) . .
O3 C37 H37A 109.2 . .
C38 C37 H37A 109.2 . .
O3 C37 H37B 109.2 . .
C38 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C44 C39 C40 111.3(9) . .
C44 C39 H39A 109.4 . .
C40 C39 H39A 109.4 . .
C44 C39 H39B 109.4 . .
C40 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C41 C40 C39 112.3(9) . .
C41 C40 H40A 109.1 . .
C39 C40 H40A 109.1 . .
C41 C40 H40B 109.1 . .
C39 C40 H40B 109.1 . .
H40A C40 H40B 107.9 . .
C42 C41 C40 111.1(10) . .
C42 C41 H41A 109.4 . .
C40 C41 H41A 109.4 . .
C42 C41 H41B 109.4 . .
C40 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C41 C42 C43 110.4(10) . .
C41 C42 H42A 109.6 . .
C43 C42 H42A 109.6 . .
C41 C42 H42B 109.6 . .
C43 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C42 C43 C44 110.1(10) . .
C42 C43 H43A 109.6 . .
C44 C43 H43A 109.6 . .
C42 C43 H43B 109.6 . .
C44 C43 H43B 109.6 . .
H43A C43 H43B 108.2 . .
C39 C44 C43 112.1(10) . .
C39 C44 H44A 109.2 . .
C43 C44 H44A 109.2 . .
C39 C44 H44B 109.2 . .
C43 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
C50 C45 C46 111.9(9) . .
C50 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
C50 C45 H45B 109.2 . .
C46 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C45 C46 C47 110.6(8) . .
C45 C46 H46A 109.5 . .
C47 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C48 C47 C46 111.7(8) . .
C48 C47 H47A 109.3 . .
C46 C47 H47A 109.3 . .
C48 C47 H47B 109.3 . .
C46 C47 H47B 109.3 . .
H47A C47 H47B 107.9 . .
C49 C48 C47 111.1(8) . .
C49 C48 H48A 109.4 . .
C47 C48 H48A 109.4 . .
C49 C48 H48B 109.4 . .
C47 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C48 C49 C50 110.4(9) . .
C48 C49 H49A 109.6 . .
C50 C49 H49A 109.6 . .
C48 C49 H49B 109.6 . .
C50 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C45 C50 C49 110.9(8) . .
C45 C50 H50A 109.5 . .
C49 C50 H50A 109.5 . .
C45 C50 H50B 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 108.0 . .
C7 N1 C8 120.6(7) . .
C7 N1 In1 122.6(5) . .
C8 N1 In1 116.1(5) . .
C14 N2 C13 121.9(6) . .
C14 N2 In1 126.6(5) . .
C13 N2 In1 111.1(4) . .
C1 O1 In1 131.0(5) . .
C20 O2 In1 126.2(5) . .
C37 O3 In1 125.6(4) . .
C37 O3 In1 127.5(5) . 2_655
In1 O3 In1 106.34(19) . 2_655
O1 In1 O3 109.79(19) . .
O1 In1 O2 88.6(2) . .
O3 In1 O2 93.08(19) . .
O1 In1 O3 102.68(19) . 2_655
O3 In1 O3 72.5(2) . 2_655
O2 In1 O3 163.99(19) . 2_655
O1 In1 N2 151.6(2) . .
O3 In1 N2 97.1(2) . .
O2 In1 N2 80.9(2) . .
O3 In1 N2 93.7(2) 2_655 .
O1 In1 N1 84.8(2) . .
O3 In1 N1 156.4(2) . .
O2 In1 N1 106.1(2) . .
O3 In1 N1 86.5(2) 2_655 .
N2 In1 N1 73.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.320(9) .
C1 C2 1.431(10) .
C1 C6 1.443(10) .
C2 C3 1.406(10) .
C2 C7 1.445(10) .
C3 C4 1.375(11) .
C3 H3 0.9500 .
C4 C5 1.400(11) .
C4 C21 1.528(11) .
C5 C6 1.370(11) .
C5 H5 0.9500 .
C6 C25 1.540(11) .
C7 N1 1.286(9) .
C7 H7 0.9500 .
C8 N1 1.487(9) .
C8 C9 1.516(11) .
C8 C13 1.560(11) .
C8 H8 1.0000 .
C9 C10 1.543(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.500(11) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.507(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.528(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N2 1.477(10) .
C13 H13 1.0000 .
C14 N2 1.290(9) .
C14 C15 1.439(10) .
C14 H14 0.9500 .
C15 C20 1.419(10) .
C15 C16 1.422(11) .
C16 C17 1.357(11) .
C16 H16 0.9500 .
C17 C18 1.413(11) .
C17 C29 1.533(10) .
C18 C19 1.377(11) .
C18 H18 0.9500 .
C19 C20 1.420(11) .
C19 C33 1.538(10) .
C20 O2 1.335(9) .
C21 C22 1.512(12) .
C21 C23 1.529(13) .
C21 C24 1.547(12) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.523(12) .
C25 C27 1.529(11) .
C25 C28 1.550(11) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C32 1.521(12) .
C29 C31 1.543(12) .
C29 C30 1.552(11) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.524(11) .
C33 C35 1.533(11) .
C33 C36 1.534(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 O3 1.428(9) .
C37 C38 1.533(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C44 1.499(14) .
C39 C40 1.513(14) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.510(15) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.507(16) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.520(16) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.533(15) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C50 1.497(14) .
C45 C46 1.529(14) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.531(13) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.526(14) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.500(13) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.521(13) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
N1 In1 2.259(6) .
N2 In1 2.206(6) .
O1 In1 2.080(5) .
O2 In1 2.128(5) .
O3 In1 2.121(5) .
O3 In1 2.185(5) 2_655
In1 O3 2.185(5) 2_655
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_4
O1 C1 C2 C3 -176.2(7) . .
C6 C1 C2 C3 3.7(11) . .
O1 C1 C2 C7 4.3(12) . .
C6 C1 C2 C7 -175.7(7) . .
C1 C2 C3 C4 -0.1(12) . .
C7 C2 C3 C4 179.4(7) . .
C2 C3 C4 C5 -3.7(12) . .
C2 C3 C4 C21 177.1(7) . .
C3 C4 C5 C6 4.1(12) . .
C21 C4 C5 C6 -176.7(7) . .
C4 C5 C6 C1 -0.5(12) . .
C4 C5 C6 C25 176.9(7) . .
O1 C1 C6 C5 176.5(7) . .
C2 C1 C6 C5 -3.4(11) . .
O1 C1 C6 C25 -0.9(11) . .
C2 C1 C6 C25 179.1(7) . .
C3 C2 C7 N1 176.0(8) . .
C1 C2 C7 N1 -4.6(13) . .
N1 C8 C9 C10 178.4(6) . .
C13 C8 C9 C10 54.4(9) . .
C8 C9 C10 C11 -55.7(9) . .
C9 C10 C11 C12 58.5(9) . .
C10 C11 C12 C13 -59.5(9) . .
C11 C12 C13 N2 177.7(7) . .
C11 C12 C13 C8 57.0(8) . .
N1 C8 C13 N2 47.4(7) . .
C9 C8 C13 N2 176.0(6) . .
N1 C8 C13 C12 175.7(6) . .
C9 C8 C13 C12 -55.7(8) . .
N2 C14 C15 C20 21.6(12) . .
N2 C14 C15 C16 -164.7(7) . .
C20 C15 C16 C17 -2.3(11) . .
C14 C15 C16 C17 -176.2(7) . .
C15 C16 C17 C18 5.1(11) . .
C15 C16 C17 C29 -176.0(7) . .
C16 C17 C18 C19 -2.1(12) . .
C29 C17 C18 C19 178.9(8) . .
C17 C18 C19 C20 -3.6(12) . .
C17 C18 C19 C33 176.7(7) . .
C16 C15 C20 O2 179.7(7) . .
C14 C15 C20 O2 -6.8(12) . .
C16 C15 C20 C19 -3.8(11) . .
C14 C15 C20 C19 169.7(8) . .
C18 C19 C20 O2 -176.9(7) . .
C33 C19 C20 O2 2.8(12) . .
C18 C19 C20 C15 6.4(12) . .
C33 C19 C20 C15 -173.9(7) . .
C3 C4 C21 C22 -9.4(12) . .
C5 C4 C21 C22 171.4(8) . .
C3 C4 C21 C23 112.5(9) . .
C5 C4 C21 C23 -66.7(10) . .
C3 C4 C21 C24 -128.8(9) . .
C5 C4 C21 C24 52.1(10) . .
C5 C6 C25 C26 -113.5(8) . .
C1 C6 C25 C26 63.9(9) . .
C5 C6 C25 C27 123.8(8) . .
C1 C6 C25 C27 -58.8(9) . .
C5 C6 C25 C28 5.8(11) . .
C1 C6 C25 C28 -176.8(7) . .
C16 C17 C29 C32 112.4(9) . .
C18 C17 C29 C32 -68.7(9) . .
C16 C17 C29 C31 -127.3(8) . .
C18 C17 C29 C31 51.6(10) . .
C16 C17 C29 C30 -8.9(11) . .
C18 C17 C29 C30 170.0(7) . .
C18 C19 C33 C34 -5.6(11) . .
C20 C19 C33 C34 174.7(8) . .
C18 C19 C33 C35 -125.4(8) . .
C20 C19 C33 C35 54.9(10) . .
C18 C19 C33 C36 115.6(8) . .
C20 C19 C33 C36 -64.1(10) . .
C44 C39 C40 C41 -53.2(13) . .
C39 C40 C41 C42 55.4(14) . .
C40 C41 C42 C43 -57.4(14) . .
C41 C42 C43 C44 57.1(13) . .
C40 C39 C44 C43 53.4(14) . .
C42 C43 C44 C39 -55.7(14) . .
C50 C45 C46 C47 -53.9(11) . .
C45 C46 C47 C48 52.5(11) . .
C46 C47 C48 C49 -55.1(11) . .
C47 C48 C49 C50 57.3(11) . .
C46 C45 C50 C49 56.9(11) . .
C48 C49 C50 C45 -58.4(11) . .
C2 C7 N1 C8 178.2(7) . .
C2 C7 N1 In1 -12.0(11) . .
C9 C8 N1 C7 25.6(10) . .
C13 C8 N1 C7 151.4(7) . .
C9 C8 N1 In1 -144.9(6) . .
C13 C8 N1 In1 -19.1(7) . .
C15 C14 N2 C13 -168.0(7) . .
C15 C14 N2 In1 4.3(11) . .
C12 C13 N2 C14 -6.7(11) . .
C8 C13 N2 C14 116.6(8) . .
C12 C13 N2 In1 180.0(5) . .
C8 C13 N2 In1 -56.8(6) . .
C2 C1 O1 In1 15.2(10) . .
C6 C1 O1 In1 -164.8(5) . .
C15 C20 O2 In1 -33.2(10) . .
C19 C20 O2 In1 150.3(6) . .
C38 C37 O3 In1 -82.5(7) . .
C38 C37 O3 In1 87.2(7) . 2_655
C1 O1 In1 O3 138.4(6) . .
C1 O1 In1 O2 -128.8(6) . .
C1 O1 In1 O3 62.7(6) . 2_655
C1 O1 In1 N2 -61.1(8) . .
C1 O1 In1 N1 -22.5(6) . .
C37 O3 In1 O1 62.6(5) . .
In1 O3 In1 O1 -109.0(2) 2_655 .
C37 O3 In1 O2 -27.0(5) . .
In1 O3 In1 O2 161.4(2) 2_655 .
C37 O3 In1 O3 160.1(4) . 2_655
In1 O3 In1 O3 -11.5(3) 2_655 2_655
C37 O3 In1 N2 -108.2(5) . .
In1 O3 In1 N2 80.2(2) 2_655 .
C37 O3 In1 N1 -171.7(5) . .
In1 O3 In1 N1 16.8(6) 2_655 .
C20 O2 In1 O1 -165.1(6) . .
C20 O2 In1 O3 -55.3(6) . .
C20 O2 In1 O3 -29.8(10) . 2_655
C20 O2 In1 N2 41.4(6) . .
C20 O2 In1 N1 110.7(6) . .
C14 N2 In1 O1 -96.6(8) . .
C13 N2 In1 O1 76.3(7) . .
C14 N2 In1 O3 64.9(7) . .
C13 N2 In1 O3 -122.1(5) . .
C14 N2 In1 O2 -27.1(7) . .
C13 N2 In1 O2 145.9(5) . .
C14 N2 In1 O3 137.7(7) . 2_655
C13 N2 In1 O3 -49.3(5) . 2_655
C14 N2 In1 N1 -137.1(7) . .
C13 N2 In1 N1 35.9(5) . .
C7 N1 In1 O1 19.8(6) . .
C8 N1 In1 O1 -169.9(5) . .
C7 N1 In1 O3 -110.1(6) . .
C8 N1 In1 O3 60.2(7) . .
C7 N1 In1 O2 106.9(6) . .
C8 N1 In1 O2 -82.8(5) . .
C7 N1 In1 O3 -83.2(6) . 2_655
C8 N1 In1 O3 87.1(5) . 2_655
C7 N1 In1 N2 -178.2(6) . .
C8 N1 In1 N2 -7.9(5) . .
