#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117233.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_7117233
loop_
_publ_author_name
'Stephanie M. Quan'
'Paula L. Diaconescu'
_publ_section_title
;
 High activity of an indium alkoxide complex toward ring opening
 polymerization of cyclic esters
;
_journal_name_full               Chem.Commun.
_journal_page_first              9643
_journal_paper_doi               10.1039/C5cc01312G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C48 H68 Cl Fe In N2 O4'
_chemical_formula_weight         943.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3658(10)
_cell_length_b                   18.6942(18)
_cell_length_c                   23.794(2)
_cell_measurement_temperature    120(2)
_cell_volume                     4610.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0152P)²+3.5798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                9156
_reflns_number_total             9383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01312g2.cif
_cod_data_source_block           pld1368sm_a
_cod_original_cell_volume        4610.8(8)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7117233
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'
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 0.771985(14) 0.911538(7) 0.035406(6) 0.00951(4) Uani 1 1 d . . .
Fe1 Fe 0.62519(3) 0.842875(17) -0.109842(14) 0.01514(7) Uani 1 1 d . . .
Cl1 Cl 0.99114(5) 0.90677(3) -0.00211(2) 0.01725(11) Uani 1 1 d . . .
O1 O 0.79574(16) 0.86476(8) 0.11459(6) 0.0146(3) Uani 1 1 d . . .
O2 O 0.79766(15) 1.01390(8) 0.07021(6) 0.0132(3) Uani 1 1 d . . .
O3 O 0.55143(15) 0.92339(8) 0.06343(7) 0.0169(4) Uani 1 1 d . . .
N1 N 0.7217(2) 0.79991(9) 0.00789(7) 0.0118(4) Uani 1 1 d . . .
N2 N 0.69588(16) 0.97447(9) -0.03840(8) 0.0112(4) Uani 1 1 d . . .
C1 C 0.4992(2) 0.99500(13) 0.07028(12) 0.0238(6) Uani 1 1 d . . .
H1A H 0.4851 1.0178 0.0332 0.029 Uiso 1 1 calc R . .
H1B H 0.5590 1.0252 0.0924 0.029 Uiso 1 1 calc R . .
C2 C 0.3735(3) 0.98561(16) 0.10078(13) 0.0336(7) Uani 1 1 d . . .
H2A H 0.3105 1.0228 0.0896 0.040 Uiso 1 1 calc R . .
H2B H 0.3860 0.9876 0.1420 0.040 Uiso 1 1 calc R . .
C3 C 0.3291(3) 0.91163(17) 0.08222(13) 0.0340(7) Uani 1 1 d . . .
H3A H 0.2680 0.8904 0.1095 0.041 Uiso 1 1 calc R . .
H3B H 0.2884 0.9130 0.0446 0.041 Uiso 1 1 calc R . .
C4 C 0.4555(3) 0.87136(14) 0.08111(12) 0.0254(6) Uani 1 1 d . . .
H4A H 0.4764 0.8523 0.1189 0.030 Uiso 1 1 calc R . .
H4B H 0.4513 0.8310 0.0542 0.030 Uiso 1 1 calc R . .
C5 C 0.7086(2) 0.78114(11) -0.04992(9) 0.0141(5) Uani 1 1 d . . .
C6 C 0.6026(3) 0.74385(13) -0.07499(11) 0.0244(6) Uani 1 1 d . . .
H6 H 0.5242 0.7256 -0.0552 0.029 Uiso 1 1 calc R . .
C7 C 0.6305(3) 0.73707(14) -0.13320(11) 0.0311(7) Uani 1 1 d . . .
H7 H 0.5739 0.7139 -0.1619 0.037 Uiso 1 1 calc R . .
C8 C 0.7505(3) 0.77003(13) -0.14374(10) 0.0301(7) Uani 1 1 d . . .
H8 H 0.7927 0.7742 -0.1814 0.036 Uiso 1 1 calc R . .
C9 C 0.8001(3) 0.79792(12) -0.09278(10) 0.0196(5) Uani 1 1 d . . .
H9 H 0.8838 0.8238 -0.0877 0.024 Uiso 1 1 calc R . .
C10 C 0.6184(2) 0.94479(12) -0.08189(9) 0.0140(5) Uani 1 1 d . . .
C11 C 0.4967(2) 0.91014(14) -0.07398(10) 0.0194(5) Uani 1 1 d . . .
H11 H 0.4515 0.9027 -0.0373 0.023 Uiso 1 1 calc R . .
C12 C 0.4509(3) 0.88906(14) -0.12771(11) 0.0235(6) Uani 1 1 d . . .
H12 H 0.3685 0.8629 -0.1354 0.028 Uiso 1 1 calc R . .
C13 C 0.5431(2) 0.90983(15) -0.16846(10) 0.0212(5) Uani 1 1 d . . .
H13 H 0.5373 0.9005 -0.2098 0.025 Uiso 1 1 calc R . .
C14 C 0.6464(2) 0.94455(12) -0.14067(10) 0.0162(5) Uani 1 1 d . . .
H14 H 0.7255 0.9645 -0.1589 0.019 Uiso 1 1 calc R . .
C15 C 0.6916(2) 0.74940(11) 0.04351(9) 0.0114(4) Uani 1 1 d . . .
H15 H 0.6659 0.7053 0.0272 0.014 Uiso 1 1 calc R . .
C16 C 0.6918(2) 0.75105(11) 0.10396(10) 0.0122(5) Uani 1 1 d . . .
C17 C 0.6400(2) 0.68916(12) 0.12981(10) 0.0125(4) Uani 1 1 d . . .
H17 H 0.6096 0.6512 0.1068 0.015 Uiso 1 1 calc R . .
C18 C 0.6323(2) 0.68238(12) 0.18697(10) 0.0140(5) Uani 1 1 d . . .
C19 C 0.6764(2) 0.74126(13) 0.21909(10) 0.0160(5) Uani 1 1 d . . .
H19 H 0.6702 0.7379 0.2588 0.019 Uiso 1 1 calc R . .
C20 C 0.7276(3) 0.80324(12) 0.19675(9) 0.0143(4) Uani 1 1 d . . .
C21 C 0.7401(2) 0.80849(11) 0.13673(9) 0.0117(4) Uani 1 1 d . . .
C22 C 0.5842(2) 0.61426(12) 0.21682(10) 0.0165(5) Uani 1 1 d . . .
C23 C 0.5274(3) 0.56046(14) 0.17526(12) 0.0277(6) Uani 1 1 d . . .
H23A H 0.4532 0.5819 0.1561 0.041 Uiso 1 1 calc R . .
H23B H 0.4996 0.5175 0.1956 0.041 Uiso 1 1 calc R . .
H23C H 0.5931 0.5474 0.1474 0.041 Uiso 1 1 calc R . .
C24 C 0.6983(3) 0.57937(15) 0.24705(12) 0.0311(7) Uani 1 1 d . . .
H24A H 0.7656 0.5676 0.2196 0.047 Uiso 1 1 calc R . .
H24B H 0.6693 0.5356 0.2658 0.047 Uiso 1 1 calc R . .
H24C H 0.7331 0.6126 0.2751 0.047 Uiso 1 1 calc R . .
C25 C 0.4799(3) 0.63232(17) 0.26011(14) 0.0385(8) Uani 1 1 d . . .
H25A H 0.4070 0.6555 0.2412 0.058 Uiso 1 1 calc R . .
H25B H 0.5156 0.6648 0.2885 0.058 Uiso 1 1 calc R . .
H25C H 0.4504 0.5883 0.2783 0.058 Uiso 1 1 calc R . .
C26 C 0.7695(3) 0.86590(12) 0.23454(9) 0.0185(5) Uani 1 1 d . . .
C27 C 0.9156(3) 0.87804(14) 0.22959(11) 0.0234(6) Uani 1 1 d . . .
H27A H 0.9377 0.8889 0.1905 0.035 Uiso 1 1 calc R . .
H27B H 0.9614 0.8348 0.2415 0.035 Uiso 1 1 calc R . .
H27C H 0.9410 0.9182 0.2536 0.035 Uiso 1 1 calc R . .
C28 C 0.6978(3) 0.93456(13) 0.21743(11) 0.0248(6) Uani 1 1 d . . .
H28A H 0.7178 0.9461 0.1782 0.037 Uiso 1 1 calc R . .
H28B H 0.7252 0.9741 0.2417 0.037 Uiso 1 1 calc R . .
H28C H 0.6046 0.9272 0.2215 0.037 Uiso 1 1 calc R . .
C29 C 0.7398(3) 0.85196(14) 0.29690(10) 0.0297(6) Uani 1 1 d . . .
H29A H 0.6469 0.8446 0.3017 0.045 Uiso 1 1 calc R . .
H29B H 0.7673 0.8932 0.3193 0.045 Uiso 1 1 calc R . .
H29C H 0.7863 0.8092 0.3094 0.045 Uiso 1 1 calc R . .
C30 C 0.7486(2) 1.03574(11) -0.04945(9) 0.0132(5) Uani 1 1 d . . .
H30 H 0.7322 1.0538 -0.0861 0.016 Uiso 1 1 calc R . .
C31 C 0.8280(2) 1.08045(12) -0.01477(9) 0.0122(4) Uani 1 1 d . . .
C32 C 0.8761(2) 1.14222(11) -0.04161(10) 0.0162(5) Uani 1 1 d . . .
H32 H 0.8605 1.1484 -0.0807 0.019 Uiso 1 1 calc R . .
C33 C 0.9442(3) 1.19352(14) -0.01340(12) 0.0268(3) Uani 1 1 d . A .
C34 C 0.9658(3) 1.18079(13) 0.04404(12) 0.0268(3) Uani 1 1 d . . .
H34 H 1.0148 1.2152 0.0642 0.032 Uiso 1 1 calc R . .
C35 C 0.9209(2) 1.12162(12) 0.07365(10) 0.0140(5) Uani 1 1 d . . .
C36 C 0.8485(2) 1.06893(10) 0.04378(9) 0.0112(4) Uani 1 1 d . . .
C37 C 0.9452(2) 1.11374(12) 0.13722(10) 0.0151(5) Uani 1 1 d . . .
C38 C 1.0163(3) 1.04338(13) 0.14918(11) 0.0211(5) Uani 1 1 d . . .
H38A H 0.9640 1.0031 0.1359 0.032 Uiso 1 1 calc R . .
H38B H 1.0308 1.0387 0.1897 0.032 Uiso 1 1 calc R . .
H38C H 1.0994 1.0434 0.1296 0.032 Uiso 1 1 calc R . .
C39 C 0.8155(2) 1.11577(13) 0.16835(10) 0.0196(5) Uani 1 1 d . . .
H39A H 0.7752 1.1627 0.1631 0.029 Uiso 1 1 calc R . .
H39B H 0.8299 1.1074 0.2085 0.029 Uiso 1 1 calc R . .
H39C H 0.7586 1.0785 0.1533 0.029 Uiso 1 1 calc R . .
C40 C 1.0279(3) 1.17517(14) 0.16089(11) 0.0240(6) Uani 1 1 d . . .
H40A H 1.1141 1.1735 0.1440 0.036 Uiso 1 1 calc R . .
H40B H 1.0353 1.1700 0.2018 0.036 Uiso 1 1 calc R . .
H40C H 0.9871 1.2211 0.1520 0.036 Uiso 1 1 calc R . .
C41 C 0.9928(3) 1.26145(13) -0.04286(12) 0.0285(6) Uani 1 1 d . . .
C42 C 0.8717(4) 1.2995(2) -0.07193(19) 0.0268(3) Uani 0.652(3) 1 d P A 1
H42A H 0.9002 1.3433 -0.0909 0.040 Uiso 0.652(3) 1 calc PR A 1
H42B H 0.8075 1.3115 -0.0432 0.040 Uiso 0.652(3) 1 calc PR A 1
H42C H 0.8332 1.2670 -0.0995 0.040 Uiso 0.652(3) 1 calc PR A 1
C43 C 1.0550(5) 1.3154(2) -0.0055(2) 0.0268(3) Uani 0.652(3) 1 d P A 1
H43A H 1.1290 1.2936 0.0136 0.040 Uiso 0.652(3) 1 calc PR A 1
H43B H 0.9925 1.3319 0.0225 0.040 Uiso 0.652(3) 1 calc PR A 1
H43C H 1.0845 1.3561 -0.0281 0.040 Uiso 0.652(3) 1 calc PR A 1
C44 C 1.0805(4) 1.2426(2) -0.09055(18) 0.0268(3) Uani 0.652(3) 1 d P A 1
H44A H 1.0337 1.2130 -0.1177 0.040 Uiso 0.652(3) 1 calc PR A 1
H44B H 1.1549 1.2160 -0.0762 0.040 Uiso 0.652(3) 1 calc PR A 1
H44C H 1.1102 1.2865 -0.1090 0.040 Uiso 0.652(3) 1 calc PR A 1
C54 C 0.9982(9) 1.3226(4) 0.0005(4) 0.0268(3) Uani 0.348(3) 1 d P A 2
H54A H 1.0303 1.3661 -0.0176 0.040 Uiso 0.348(3) 1 calc PR A 2
H54B H 1.0563 1.3092 0.0313 0.040 Uiso 0.348(3) 1 calc PR A 2
H54C H 0.9116 1.3312 0.0155 0.040 Uiso 0.348(3) 1 calc PR A 2
C53 C 1.1568(8) 1.2478(4) -0.0488(3) 0.0268(3) Uani 0.348(3) 1 d P A 2
H53A H 1.1731 1.2080 -0.0746 0.040 Uiso 0.348(3) 1 calc PR A 2
H53B H 1.1927 1.2364 -0.0117 0.040 Uiso 0.348(3) 1 calc PR A 2
H53C H 1.1978 1.2913 -0.0633 0.040 Uiso 0.348(3) 1 calc PR A 2
C52 C 0.9565(8) 1.2717(4) -0.0976(3) 0.0268(3) Uani 0.348(3) 1 d P A 2
H52A H 0.9921 1.3170 -0.1113 0.032 Uiso 0.348(3) 1 calc PR A 2
H52B H 0.8621 1.2731 -0.1000 0.032 Uiso 0.348(3) 1 calc PR A 2
H52C H 0.9892 1.2322 -0.1207 0.032 Uiso 0.348(3) 1 calc PR A 2
C1S C 0.7230(4) 0.4510(2) 0.05146(17) 0.0609(11) Uani 1 1 d . . .
H1SA H 0.7842 0.4627 0.0215 0.091 Uiso 1 1 calc R . .
H1SB H 0.6725 0.4936 0.0610 0.091 Uiso 1 1 calc R . .
H1SC H 0.6649 0.4130 0.0386 0.091 Uiso 1 1 calc R . .
O1S O 0.7112(2) 0.40498(12) 0.14452(10) 0.0447(5) Uani 1 1 d . . .
C2S C 0.7953(4) 0.4261(2) 0.10224(19) 0.0630(11) Uani 1 1 d . . .
H2SA H 0.8516 0.3854 0.0918 0.076 Uiso 1 1 calc R . .
H2SB H 0.8509 0.4653 0.1162 0.076 Uiso 1 1 calc R . .
C4S C 0.7720(4) 0.3804(2) 0.19407(19) 0.0657(12) Uani 1 1 d . . .
H4SA H 0.8263 0.4190 0.2100 0.079 Uiso 1 1 calc R . .
H4SB H 0.8285 0.3393 0.1851 0.079 Uiso 1 1 calc R . .
C5S C 0.6732(6) 0.3584(3) 0.23600(19) 0.0897(18) Uani 1 1 d . . .
H5SA H 0.6159 0.3988 0.2440 0.135 Uiso 1 1 calc R . .
H5SB H 0.7160 0.3433 0.2708 0.135 Uiso 1 1 calc R . .
H5SC H 0.6226 0.3185 0.2209 0.135 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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 In1 O2 90.62(6) . .
O1 In1 N1 84.35(6) . .
O2 In1 N1 171.50(7) . .
O1 In1 N2 163.80(6) . .
O2 In1 N2 82.89(6) . .
N1 In1 N2 100.15(6) . .
O1 In1 O3 84.27(6) . .
O2 In1 O3 85.80(6) . .
N1 In1 O3 86.87(7) . .
N2 In1 O3 80.47(6) . .
O1 In1 Cl1 101.80(5) . .
O2 In1 Cl1 93.41(5) . .
N1 In1 Cl1 94.33(6) . .
N2 In1 Cl1 93.43(5) . .
O3 In1 Cl1 173.90(4) . .
C10 Fe1 C11 41.47(10) . .
C10 Fe1 C5 108.68(9) . .
C11 Fe1 C5 109.78(9) . .
C10 Fe1 C9 110.76(10) . .
C11 Fe1 C9 139.33(9) . .
C5 Fe1 C9 41.09(9) . .
C10 Fe1 C6 135.86(10) . .
C11 Fe1 C6 108.49(11) . .
C5 Fe1 C6 41.18(10) . .
C9 Fe1 C6 69.35(11) . .
C10 Fe1 C8 141.22(11) . .
C11 Fe1 C8 176.73(11) . .
C5 Fe1 C8 68.16(9) . .
C9 Fe1 C8 40.57(10) . .
C6 Fe1 C8 68.26(11) . .
C10 Fe1 C12 68.87(10) . .
C11 Fe1 C12 40.84(10) . .
C5 Fe1 C12 139.68(10) . .
C9 Fe1 C12 179.17(11) . .
C6 Fe1 C12 111.45(11) . .
C8 Fe1 C12 139.34(11) . .
C10 Fe1 C14 41.10(9) . .
C11 Fe1 C14 69.19(10) . .
C5 Fe1 C14 137.20(10) . .
C9 Fe1 C14 110.98(10) . .
C6 Fe1 C14 176.96(10) . .
C8 Fe1 C14 114.07(10) . .
C12 Fe1 C14 68.23(10) . .
C10 Fe1 C7 176.42(10) . .
C11 Fe1 C7 136.95(12) . .
C5 Fe1 C7 68.34(10) . .
C9 Fe1 C7 68.49(12) . .
C6 Fe1 C7 40.57(10) . .
C8 Fe1 C7 40.21(12) . .
C12 Fe1 C7 111.93(12) . .
C14 Fe1 C7 142.47(10) . .
C10 Fe1 C13 68.59(10) . .
C11 Fe1 C13 68.60(10) . .
C5 Fe1 C13 177.23(10) . .
C9 Fe1 C13 138.87(10) . .
C6 Fe1 C13 141.19(10) . .
C8 Fe1 C13 113.57(10) . .
C12 Fe1 C13 40.34(10) . .
C14 Fe1 C13 40.34(10) . .
C7 Fe1 C13 114.41(11) . .
C21 O1 In1 130.25(14) . .
C36 O2 In1 125.05(14) . .
C1 O3 C4 109.23(18) . .
C1 O3 In1 118.20(13) . .
C4 O3 In1 132.28(14) . .
C15 N1 C5 115.17(18) . .
C15 N1 In1 122.50(14) . .
C5 N1 In1 122.09(13) . .
C30 N2 C10 115.81(19) . .
C30 N2 In1 118.11(15) . .
C10 N2 In1 124.07(13) . .
O3 C1 C2 105.6(2) . .
O3 C1 H1A 110.6 . .
C2 C1 H1A 110.6 . .
O3 C1 H1B 110.6 . .
C2 C1 H1B 110.6 . .
H1A C1 H1B 108.7 . .
C1 C2 C3 103.2(2) . .
C1 C2 H2A 111.1 . .
C3 C2 H2A 111.1 . .
C1 C2 H2B 111.1 . .
C3 C2 H2B 111.1 . .
H2A C2 H2B 109.1 . .
C4 C3 C2 101.3(2) . .
C4 C3 H3A 111.5 . .
C2 C3 H3A 111.5 . .
C4 C3 H3B 111.5 . .
C2 C3 H3B 111.5 . .
H3A C3 H3B 109.3 . .
O3 C4 C3 105.4(2) . .
O3 C4 H4A 110.7 . .
C3 C4 H4A 110.7 . .
O3 C4 H4B 110.7 . .
C3 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
N1 C5 C9 124.9(2) . .
N1 C5 C6 126.5(2) . .
C9 C5 C6 108.6(2) . .
N1 C5 Fe1 125.35(15) . .
C9 C5 Fe1 69.89(13) . .
C6 C5 Fe1 69.93(14) . .
C7 C6 C5 107.1(2) . .
C7 C6 Fe1 70.23(15) . .
C5 C6 Fe1 68.89(13) . .
C7 C6 H6 126.5 . .
C5 C6 H6 126.5 . .
Fe1 C6 H6 126.5 . .
C8 C7 C6 108.3(2) . .
C8 C7 Fe1 69.59(14) . .
C6 C7 Fe1 69.20(14) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
Fe1 C7 H7 125.8 . .
C7 C8 C9 109.2(2) . .
C7 C8 Fe1 70.20(16) . .
C9 C8 Fe1 69.42(14) . .
C7 C8 H8 125.4 . .
C9 C8 H8 125.4 . .
Fe1 C8 H8 125.4 . .
C8 C9 C5 106.8(2) . .
C8 C9 Fe1 70.02(16) . .
C5 C9 Fe1 69.03(14) . .
C8 C9 H9 126.6 . .
C5 C9 H9 126.6 . .
Fe1 C9 H9 126.6 . .
N2 C10 C14 126.8(2) . .
N2 C10 C11 125.4(2) . .
C14 C10 C11 107.9(2) . .
N2 C10 Fe1 125.99(16) . .
C14 C10 Fe1 70.57(14) . .
C11 C10 Fe1 69.32(14) . .
C12 C11 C10 107.6(2) . .
C12 C11 Fe1 70.59(15) . .
C10 C11 Fe1 69.21(13) . .
C12 C11 H11 126.2 . .
C10 C11 H11 126.2 . .
Fe1 C11 H11 126.2 . .
C13 C12 C11 108.3(2) . .
C13 C12 Fe1 70.24(15) . .
C11 C12 Fe1 68.57(14) . .
C13 C12 H12 125.8 . .
C11 C12 H12 125.8 . .
Fe1 C12 H12 125.8 . .
C12 C13 C14 108.5(2) . .
C12 C13 Fe1 69.42(15) . .
C14 C13 Fe1 69.48(13) . .
C12 C13 H13 125.8 . .
C14 C13 H13 125.8 . .
Fe1 C13 H13 125.8 . .
C13 C14 C10 107.7(2) . .
C13 C14 Fe1 70.18(14) . .
C10 C14 Fe1 68.33(13) . .
C13 C14 H14 126.1 . .
C10 C14 H14 126.1 . .
Fe1 C14 H14 126.1 . .
N1 C15 C16 129.2(2) . .
N1 C15 H15 115.4 . .
C16 C15 H15 115.4 . .
C17 C16 C21 120.9(2) . .
C17 C16 C15 114.6(2) . .
C21 C16 C15 124.5(2) . .
C18 C17 C16 122.0(2) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 116.5(2) . .
C17 C18 C22 123.6(2) . .
C19 C18 C22 119.9(2) . .
C20 C19 C18 124.6(2) . .
C20 C19 H19 117.7 . .
C18 C19 H19 117.7 . .
C19 C20 C21 118.3(2) . .
C19 C20 C26 121.5(2) . .
C21 C20 C26 120.19(19) . .
O1 C21 C16 122.84(19) . .
O1 C21 C20 119.61(19) . .
C16 C21 C20 117.5(2) . .
C23 C22 C24 108.7(2) . .
C23 C22 C25 108.0(2) . .
C24 C22 C25 108.9(2) . .
C23 C22 C18 111.7(2) . .
C24 C22 C18 108.6(2) . .
C25 C22 C18 110.9(2) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C29 107.2(2) . .
C27 C26 C28 109.5(2) . .
C29 C26 C28 107.5(2) . .
C27 C26 C20 110.2(2) . .
C29 C26 C20 112.21(19) . .
C28 C26 C20 110.1(2) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C30 C31 129.8(2) . .
N2 C30 H30 115.1 . .
C31 C30 H30 115.1 . .
C32 C31 C36 120.9(2) . .
C32 C31 C30 114.80(19) . .
C36 C31 C30 124.02(19) . .
C33 C32 C31 122.3(2) . .
C33 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
C32 C33 C34 116.2(2) . .
C32 C33 C41 121.7(2) . .
C34 C33 C41 122.1(2) . .
C35 C34 C33 125.0(2) . .
C35 C34 H34 117.5 . .
C33 C34 H34 117.5 . .
C34 C35 C36 118.2(2) . .
C34 C35 C37 121.2(2) . .
C36 C35 C37 120.6(2) . .
O2 C36 C31 121.71(19) . .
O2 C36 C35 120.8(2) . .
C31 C36 C35 117.41(19) . .
C38 C37 C39 110.6(2) . .
C38 C37 C40 107.7(2) . .
C39 C37 C40 107.0(2) . .
C38 C37 C35 110.0(2) . .
C39 C37 C35 109.17(19) . .
C40 C37 C35 112.3(2) . .
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 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C52 C41 C43 126.3(4) . .
C52 C41 C44 58.6(4) . .
C43 C41 C44 110.4(3) . .
C52 C41 C33 117.4(4) . .
C43 C41 C33 115.4(3) . .
C44 C41 C33 110.5(2) . .
C52 C41 C54 123.0(5) . .
C43 C41 C54 23.6(3) . .
C44 C41 C54 131.3(4) . .
C33 C41 C54 108.6(4) . .
C52 C41 C42 46.5(4) . .
C43 C41 C42 107.3(3) . .
C44 C41 C42 104.7(3) . .
C33 C41 C42 107.9(2) . .
C54 C41 C42 89.4(4) . .
C52 C41 C53 102.4(5) . .
C43 C41 C53 73.9(3) . .
C44 C41 C53 45.9(3) . .
C33 C41 C53 103.8(3) . .
C54 C41 C53 97.4(5) . .
C42 C41 C53 143.5(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
C41 C54 H54A 109.5 . .
C41 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C41 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C41 C53 H53A 109.5 . .
C41 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C41 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C41 C52 H52A 109.5 . .
C41 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C41 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S O1S C4S 114.6(3) . .
O1S C2S C1S 111.0(3) . .
O1S C2S H2SA 109.4 . .
C1S C2S H2SA 109.4 . .
O1S C2S H2SB 109.4 . .
C1S C2S H2SB 109.4 . .
H2SA C2S H2SB 108.0 . .
O1S C4S C5S 110.0(3) . .
O1S C4S H4SA 109.7 . .
C5S C4S H4SA 109.7 . .
O1S C4S H4SB 109.7 . .
C5S C4S H4SB 109.7 . .
H4SA C4S H4SB 108.2 . .
C4S C5S H5SA 109.5 . .
C4S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
C4S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0917(15) .
In1 O2 2.1020(15) .
In1 N1 2.2484(17) .
In1 N2 2.2562(19) .
In1 O3 2.3918(16) .
In1 Cl1 2.4425(6) .
Fe1 C10 2.019(2) .
Fe1 C11 2.021(3) .
Fe1 C5 2.028(2) .
Fe1 C9 2.039(3) .
Fe1 C6 2.042(2) .
Fe1 C8 2.047(3) .
Fe1 C12 2.047(3) .
Fe1 C14 2.049(2) .
Fe1 C7 2.055(3) .
Fe1 C13 2.058(2) .
O1 C21 1.310(3) .
O2 C36 1.316(2) .
O3 C1 1.453(3) .
O3 C4 1.453(3) .
N1 C15 1.307(3) .
N1 C5 1.426(3) .
N2 C30 1.296(3) .
N2 C10 1.423(3) .
C1 C2 1.502(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.523(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.511(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C9 1.427(3) .
C5 C6 1.431(3) .
C6 C7 1.421(4) .
C6 H6 1.0000 .
C7 C8 1.410(4) .
C7 H7 1.0000 .
C8 C9 1.417(4) .
C8 H8 1.0000 .
C9 H9 1.0000 .
C10 C14 1.428(3) .
C10 C11 1.430(3) .
C11 C12 1.420(3) .
C11 H11 1.0000 .
C12 C13 1.416(3) .
C12 H12 1.0000 .
C13 C14 1.416(3) .
C13 H13 1.0000 .
C14 H14 1.0000 .
C15 C16 1.439(3) .
C15 H15 0.9500 .
C16 C17 1.416(3) .
C16 C21 1.419(3) .
C17 C18 1.368(3) .
C17 H17 0.9500 .
C18 C19 1.416(3) .
C18 C22 1.541(3) .
C19 C20 1.381(3) .
C19 H19 0.9500 .
C20 C21 1.438(3) .
C20 C26 1.539(3) .
C22 C23 1.529(4) .
C22 C24 1.530(3) .
C22 C25 1.531(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.536(4) .
C26 C29 1.538(3) .
C26 C28 1.538(3) .
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 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.434(3) .
C30 H30 0.9500 .
C31 C32 1.410(3) .
C31 C36 1.426(3) .
C32 C33 1.367(4) .
C32 H32 0.9500 .
C33 C34 1.405(4) .
C33 C41 1.535(3) .
C34 C35 1.392(3) .
C34 H34 0.9500 .
C35 C36 1.428(3) .
C35 C37 1.540(3) .
C37 C38 1.534(3) .
C37 C39 1.535(3) .
C37 C40 1.540(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C52 1.370(8) .
C41 C43 1.491(5) .
C41 C44 1.496(5) .
C41 C54 1.541(9) .
C41 C42 1.601(5) .
C41 C53 1.725(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C1S C2S 1.496(6) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
O1S C2S 1.389(4) .
O1S C4S 1.413(4) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C4S C5S 1.488(7) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
