#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:07:24 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130656.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_4130656
loop_
_publ_author_name
'Reinares-Fisac, Daniel'
'Aguirre-Díaz, Lina María'
'Iglesias, Marta'
'Snejko, Natalia'
'Gutiérrez-Puebla, Enrique'
'Monge, M Ángeles'
'Gándara, Felipe'
_publ_section_title
;
 A Mesoporous Indium Metal-Organic Framework: Remarkable Advances in
 Catalytic Activity for Strecker Reaction of Ketones.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9089
_journal_page_last               9092
_journal_paper_doi               10.1021/jacs.6b05706
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '0.5(C348 H195 In18 N3 O93), 3.82(C3.67)'
_chemical_formula_sum            'C188 H97.5 In9 N1.5 O46.5'
_chemical_formula_weight         4154.55
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   31.7180(15)
_cell_length_b                   31.7180(15)
_cell_length_c                   17.1352(9)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      62.527
_cell_measurement_theta_min      2.786
_cell_volume                     14929.0(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      250.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            119004
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.200
_diffrn_reflns_theta_max         65.200
_diffrn_reflns_theta_min         1.608
_exptl_absorpt_coefficient_mu    5.846
_exptl_absorpt_correction_T_max  0.5835
_exptl_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1547 before and 0.0950 after correction.
The Ratio of minimum to maximum transmission is 0.6048.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_description       prism
_exptl_crystal_F_000             4098
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details
;
 Flack x determined using 2978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.114(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8819
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1189P)²+9.5111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7519
_reflns_number_total             8819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05706_si_003.cif
_cod_data_source_block           version1p_62c_a
_cod_original_cell_volume        14929.0(16)
_cod_original_formula_sum        'C188 H97.50 In9 N1.50 O46.50'
_cod_database_code               4130656
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) = Uanis(N1)
3. Others
 Fixed Sof: N1(0.25) C1AA(0.25) C2(0.25) H2(0.25) C3(0.25) H3(0.25) C5(0.25)
 H5(0.25) C16(0.25) H16(0.25) C29(0.25) H29(0.25) C9(0.33333) C11(0.25)
 C14(0.33333) C15(0.33333) C17(0.16667) C19(0.33333) C33(0.33333) O6(0.25)
 C0AA(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C014(H014), C016(H016), C2(H2), C3(H3), C5(H5), C16(H16), C29(H29), C1(H1),
 C24(H24)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
In01 In 0.82514(4) 0.35430(5) 0.2500 0.0511(4) Uani 1 2 d S T P
In02 In 0.93386(3) 0.42931(4) 0.35204(4) 0.0523(3) Uani 1 1 d . . .
O003 O 0.8973(3) 0.4035(4) 0.2500 0.044(3) Uani 1 2 d S T P
O004 O 0.8019(4) 0.3861(5) 0.3426(5) 0.076(3) Uani 1 1 d . . .
O005 O 0.9058(4) 0.3582(4) 0.4046(7) 0.083(3) Uani 1 1 d . . .
O006 O 0.8335(4) 0.3137(5) 0.3458(6) 0.076(3) Uani 1 1 d . . .
O007 O 0.5039(4) -0.0342(5) 0.6870(6) 0.089(4) Uani 1 1 d . . .
O008 O 0.5663(4) 0.5660(5) 0.8144(6) 0.080(3) Uani 1 1 d . . .
O009 O 0.8724(3) 0.4300(5) 0.4043(6) 0.089(4) Uani 1 1 d . . .
O00A O 0.9708(4) 0.4634(6) 0.4578(7) 0.103(5) Uani 1 1 d . . .
C00B C 0.8029(5) 0.4174(6) 0.4724(9) 0.062(4) Uani 1 1 d . . .
C00C C 0.6554(6) 0.4781(7) 0.7500 0.050(4) Uani 1 2 d S T P
C00D C 0.7376(5) 0.4313(5) 0.6795(8) 0.049(3) Uani 1 1 d . . .
C00E C 0.8080(5) 0.2338(5) 0.6059(8) 0.059(3) Uani 1 1 d . . .
C00F C 0.6876(7) 0.4552(6) 0.7500 0.045(4) Uani 1 2 d S T P
C00G C 0.7587(5) 0.4253(5) 0.6060(8) 0.052(3) Uani 1 1 d . . .
C00H C 0.7033(5) 0.4469(5) 0.6786(7) 0.045(3) Uani 1 1 d . . .
H00H H 0.6914 0.4516 0.6318 0.054 Uiso 1 1 calc R . .
C00I C 0.8453(5) 0.2903(6) 0.4701(8) 0.063(4) Uani 1 1 d . . .
C00J C 0.8617(6) 0.3223(6) 0.4018(9) 0.066(4) Uani 1 1 d . . .
C00K C 0.7874(5) 0.2068(5) 0.6791(8) 0.056(3) Uani 1 1 d . . .
C00L C 0.6717(8) 0.0981(7) 0.7500 0.064(5) Uani 1 2 d S T P
C00M C 0.7767(6) 0.2299(6) 0.5439(9) 0.070(4) Uani 1 1 d . . .
H00M H 0.7434 0.2086 0.5479 0.083 Uiso 1 1 calc R . .
C00N C 0.7426(5) 0.1629(5) 0.6804(8) 0.062(4) Uani 1 1 d . . .
H00N H 0.7275 0.1481 0.6337 0.075 Uiso 1 1 calc R . .
C00O C 0.7534(5) 0.4021(6) 0.4714(8) 0.061(4) Uani 1 1 d . . .
H00O H 0.7349 0.3882 0.4268 0.073 Uiso 1 1 calc R . .
C00P C 0.7954(5) 0.2576(6) 0.4778(9) 0.070(4) Uani 1 1 d . . .
H00P H 0.7745 0.2546 0.4373 0.084 Uiso 1 1 calc R . .
C00Q C 0.6412(7) 0.4906(8) 0.8174(9) 0.088(6) Uani 1 1 d . . .
H00Q H 0.6487 0.4821 0.8652 0.105 Uiso 1 1 calc R . .
C00R C 1.0000 0.4628(9) 0.5000 0.072(6) Uani 1 2 d S T P
C00S C 0.7535(7) 0.4237(7) 0.7500 0.052(4) Uani 1 2 d S T P
H00S H 0.7759 0.4128 0.7500 0.062 Uiso 1 2 calc RS T P
C00T C 0.7326(6) 0.4079(6) 0.5375(8) 0.063(4) Uani 1 1 d . . .
H00T H 0.7002 0.4000 0.5362 0.076 Uiso 1 1 calc R . .
C00U C 0.5775(7) 0.5565(8) 0.7500 0.050(4) Uani 1 2 d S T P
C00V C 0.8295(6) 0.4358(8) 0.5365(10) 0.086(6) Uani 1 1 d . . .
H00V H 0.8625 0.4455 0.5360 0.103 Uiso 1 1 calc R . .
C00W C 0.6050(7) 0.5287(8) 0.7500 0.054(5) Uani 1 2 d S T P
C00X C 0.6164(7) 0.5154(8) 0.8157(9) 0.088(6) Uani 1 1 d . . .
H00X H 0.6072 0.5232 0.8626 0.105 Uiso 1 1 calc R . .
C00Y C 0.8581(6) 0.2644(7) 0.5938(9) 0.081(5) Uani 1 1 d . . .
H00Y H 0.8800 0.2659 0.6312 0.098 Uiso 1 1 calc R . .
C00Z C 0.8078(6) 0.4407(8) 0.6049(9) 0.080(5) Uani 1 1 d . . .
H00Z H 0.8266 0.4543 0.6494 0.096 Uiso 1 1 calc R . .
C010 C 0.5755(9) 0.0195(7) 0.7500 0.065(6) Uani 1 2 d S T P
C011 C 0.8271(5) 0.4120(7) 0.3976(9) 0.069(4) Uani 1 1 d . . .
C012 C 0.7208(7) 0.1416(7) 0.7500 0.063(5) Uani 1 2 d S T P
C014 C 0.8100(7) 0.2274(7) 0.7500 0.059(5) Uani 1 2 d S T P
H014 H 0.8405 0.2553 0.7500 0.070 Uiso 1 2 calc RS T P
C015 C 0.5227(8) -0.0198(9) 0.7500 0.065(5) Uani 1 2 d S T P
C016 C 0.8757(6) 0.2928(7) 0.5263(10) 0.084(5) Uani 1 1 d . . .
H016 H 0.9090 0.3137 0.5204 0.101 Uiso 1 1 calc R . .
N1 N 0.752(2) 0.288(2) 0.2500 0.096(10) Uani 0.5 2 d S TU P
C1AA C 0.7342(13) 0.2415(15) 0.2500 0.062(11) Uani 0.5 2 d S T P
C2 C 0.759(2) 0.219(2) 0.2500 0.101(17) Uani 0.5 2 d S T P
H2 H 0.7930 0.2392 0.2500 0.121 Uiso 0.5 2 calc RS T P
C3 C 0.685(3) 0.213(2) 0.2500 0.13(2) Uani 0.5 2 d S T P
H3 H 0.6638 0.2255 0.2500 0.151 Uiso 0.5 2 calc RS T P
C5 C 0.744(3) 0.171(2) 0.2500 0.13(3) Uani 0.5 2 d S T P
H5 H 0.7652 0.1589 0.2500 0.161 Uiso 0.5 2 calc RS T P
C16 C 0.685(5) 0.137(4) 0.2500 0.17(5) Uani 0.5 2 d S T P
H16 H 0.6691 0.1028 0.2500 0.208 Uiso 0.5 2 calc RS T P
C29 C 0.666(4) 0.156(2) 0.2500 0.17(4) Uani 0.5 2 d S T P
H29 H 0.6320 0.1358 0.2500 0.208 Uiso 0.5 2 calc RS T P
C9 C 0.630(3) 0.066(3) 0.467(5) 0.12(2) Uiso 0.3333 1 d . . .
C11 C 0.695(6) -0.039(5) 0.7500 0.23(6) Uiso 0.5 2 d S T P
C14 C 0.610(2) 0.029(3) 0.486(4) 0.100(18) Uiso 0.3333 1 d . . .
C15 C 0.676(4) 0.101(4) 0.460(6) 0.15(3) Uiso 0.3333 1 d . . .
C17 C 0.619(3) 0.0000 0.5000 0.10(3) Uiso 0.3333 2 d S T P
C19 C 0.703(3) 0.082(3) 0.477(5) 0.12(2) Uiso 0.3333 1 d . . .
C33 C 0.666(4) 0.021(3) 0.497(7) 0.15(3) Uiso 0.3333 1 d . . .
O6 O 0.7461(16) 0.3042(16) 0.2500 0.096(10) Uani 0.5 2 d S TU P
C1 C 0.6457(12) 0.0846(18) 0.6859(14) 0.31(4) Uani 1 1 d . . .
H1 H 0.6577 0.1028 0.6404 0.375 Uiso 1 1 calc R . .
C24 C 0.5977(10) 0.0409(15) 0.6864(15) 0.22(3) Uani 1 1 d . . .
H24 H 0.5825 0.0279 0.6389 0.269 Uiso 1 1 calc R . .
C0AA C 0.681(7) 0.304(7) 0.2500 0.29(8) Uiso 0.5 2 d S T P
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'
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
O003 In01 O004 99.0(4) . 4
O003 In01 O004 99.0(4) . .
O003 In01 O006 91.8(4) . .
O003 In01 O006 91.8(4) . 4
O003 In01 N1 166.6(15) . .
O003 In01 O6 176.9(12) . .
O004 In01 O004 92.4(6) . 4
O004 In01 N1 90.2(10) 4 .
O004 In01 N1 90.2(10) . .
O004 In01 O6 78.9(8) 4 .
O004 In01 O6 78.9(8) . .
O006 In01 O004 169.1(4) 4 .
O006 In01 O004 84.0(5) 4 4
O006 In01 O004 84.0(5) . .
O006 In01 O004 169.1(4) . 4
O006 In01 O006 97.5(7) . 4
O006 In01 N1 79.5(10) 4 .
O006 In01 N1 79.5(10) . .
O006 In01 O6 90.3(8) 4 .
O006 In01 O6 90.3(8) . .
O6 In01 N1 16.4(17) . .
O003 In02 O005 94.8(5) . .
O003 In02 O007 92.0(5) . 7_656
O003 In02 O008 96.5(4) . 11_664
O003 In02 O009 91.5(4) . .
O003 In02 O00A 173.3(6) . .
O007 In02 O005 173.1(5) 7_656 .
O008 In02 O005 94.3(5) 11_664 .
O008 In02 O007 85.6(5) 11_664 7_656
O008 In02 O009 172.0(4) 11_664 .
O009 In02 O005 86.3(5) . .
O009 In02 O007 92.8(6) . 7_656
O00A In02 O005 90.6(6) . .
O00A In02 O007 82.6(5) . 7_656
O00A In02 O008 87.0(5) . 11_664
O00A In02 O009 85.0(5) . .
In01 O003 In02 120.5(2) . 4
In01 O003 In02 120.5(2) . .
In02 O003 In02 118.9(4) . 4
C011 O004 In01 126.6(9) . .
C00J O005 In02 127.1(10) . .
C00J O006 In01 137.4(11) . .
C015 O007 In02 132.3(13) . 7_546
C00U O008 In02 131.9(9) . 11_565
C011 O009 In02 142.3(11) . .
C00R O00A In02 138.3(16) . .
C00O C00B C011 119.2(13) . .
C00V C00B C00O 121.4(14) . .
C00V C00B C011 119.4(13) . .
C00Q C00C C00F 122.4(7) 4_556 .
C00Q C00C C00F 122.4(7) . .
C00Q C00C C00Q 115.0(15) 4_556 .
C00H C00D C00G 121.1(11) . .
C00S C00D C00G 119.5(11) . .
C00S C00D C00H 119.3(12) . .
C00M C00E C00K 120.0(13) . .
C00Y C00E C00K 123.2(13) . .
C00Y C00E C00M 116.8(12) . .
C00H C00F C00C 118.6(7) 4_556 .
C00H C00F C00C 118.6(7) . .
C00H C00F C00H 122.5(14) . 4_556
C00T C00G C00D 123.7(12) . .
C00Z C00G C00D 117.9(13) . .
C00Z C00G C00T 118.3(13) . .
C00D C00H H00H 121.0 . .
C00F C00H C00D 118.1(11) . .
C00F C00H H00H 121.0 . .
C00P C00I C00J 118.0(13) . .
C016 C00I C00J 122.6(14) . .
C016 C00I C00P 119.4(13) . .
O005 C00J C00I 115.8(14) . .
O006 C00J O005 124.4(13) . .
O006 C00J C00I 119.8(14) . .
C00N C00K C00E 121.5(13) . .
C014 C00K C00E 119.5(13) . .
C014 C00K C00N 118.6(13) . .
C1 C00L C012 120.1(15) 4_556 .
C1 C00L C012 120.1(15) . .
C1 C00L C1 114(3) . 4_556
C00E C00M H00M 119.9 . .
C00P C00M C00E 120.2(14) . .
C00P C00M H00M 119.9 . .
C00K C00N H00N 119.7 . .
C012 C00N C00K 120.7(14) . .
C012 C00N H00N 119.7 . .
C00B C00O H00O 120.7 . .
C00T C00O C00B 118.6(14) . .
C00T C00O H00O 120.7 . .
C00I C00P H00P 119.3 . .
C00M C00P C00I 121.3(14) . .
C00M C00P H00P 119.3 . .
C00C C00Q H00Q 119.4 . .
C00X C00Q C00C 121.2(13) . .
C00X C00Q H00Q 119.4 . .
O00A C00R O00A 132(3) . 9_766
C00D C00S C00D 122.6(15) . 4_556
C00D C00S H00S 118.7 . .
C00D C00S H00S 118.7 4_556 .
C00G C00T H00T 119.2 . .
C00O C00T C00G 121.6(14) . .
C00O C00T H00T 119.2 . .
O008 C00U O008 125.5(16) 4_556 .
O008 C00U C00W 117.2(8) . .
O008 C00U C00W 117.2(8) 4_556 .
C00B C00V H00V 120.0 . .
C00B C00V C00Z 119.9(14) . .
C00Z C00V H00V 120.0 . .
C00X C00W C00U 121.0(9) 4_556 .
C00X C00W C00U 121.0(9) . .
C00X C00W C00X 117.9(18) . 4_556
C00Q C00X H00X 118.9 . .
C00W C00X C00Q 122.3(14) . .
C00W C00X H00X 118.9 . .
C00E C00Y H00Y 119.5 . .
C016 C00Y C00E 121.1(15) . .
C016 C00Y H00Y 119.5 . .
C00G C00Z C00V 120.0(15) . .
C00G C00Z H00Z 120.0 . .
C00V C00Z H00Z 120.0 . .
C24 C010 C015 121.6(14) 4_556 .
C24 C010 C015 121.6(14) . .
C24 C010 C24 115(3) . 4_556
O004 C011 O009 125.6(14) . .
O004 C011 C00B 120.6(12) . .
O009 C011 C00B 113.1(13) . .
C00N C012 C00L 119.7(9) 4_556 .
C00N C012 C00L 119.7(9) . .
C00N C012 C00N 120.4(18) . 4_556
C00K C014 C00K 120.9(17) . 4_556
C00K C014 H014 119.5 . .
C00K C014 H014 119.5 4_556 .
O007 C015 O007 127(2) . 4_556
O007 C015 C010 116.6(10) . .
O007 C015 C010 116.6(10) 4_556 .
C00I C016 C00Y 121.0(15) . .
C00I C016 H016 119.5 . .
C00Y C016 H016 119.5 . .
C1AA N1 In01 137(4) . .
O6 N1 In01 79(8) . .
O6 N1 C1AA 144(10) . .
N1 C1AA C2 126(5) . .
N1 C1AA C3 117(6) . .
N1 C1AA O6 12(3) . .
C2 C1AA C3 117(5) . .
C2 C1AA O6 138(4) . .
C3 C1AA O6 106(5) . .
C1AA C2 H2 115.1 . .
C1AA C2 C5 130(6) . .
C5 C2 H2 115.1 . .
C1AA C3 H3 122.9 . .
C1AA C3 C29 114(7) . .
C29 C3 H3 122.9 . .
C2 C5 H5 123.1 . .
C2 C5 C16 114(6) . .
C16 C5 H5 123.1 . .
C5 C16 H16 122.7 . .
C29 C16 C5 115(9) . .
C29 C16 H16 122.7 . .
C3 C29 H29 114.5 . .
C16 C29 C3 131(10) . .
C16 C29 H29 114.5 . .
C14 C9 C15 140(10) . .
C14 C9 C17 24(5) . .
C15 C9 C17 117(7) . .
C9 C14 C14 177(6) . 8_556
C9 C14 C17 134(9) . .
C9 C14 C33 95(7) . .
C14 C14 C33 82(4) 8_556 .
C17 C14 C14 42(6) . 8_556
C17 C14 C33 40(5) . .
C19 C15 C9 107(9) . .
C9 C17 C9 139(8) . 8_556
C14 C17 C9 22(4) . .
C14 C17 C9 117(9) . 8_556
C14 C17 C9 22(4) 8_556 8_556
C14 C17 C9 117(9) 8_556 .
C14 C17 C14 96(10) . 8_556
C14 C17 C33 105(5) . .
C14 C17 C33 159(9) 8_556 .
C14 C17 C33 159(9) . 8_556
C14 C17 C33 105(5) 8_556 8_556
C33 C17 C9 137(7) . 8_556
C33 C17 C9 83(5) 8_556 8_556
C33 C17 C9 137(7) 8_556 .
C33 C17 C9 83(5) . .
C33 C17 C33 55(9) . 8_556
C15 C19 C33 108(8) . .
C17 C33 C14 35(3) . .
C17 C33 C19 125(7) . .
C19 C33 C14 90(5) . .
C33 C33 C14 97(4) 8_556 .
C33 C33 C17 62(5) 8_556 .
C33 C33 C19 170(10) 8_556 .
N1 O6 In01 85(8) . .
N1 O6 C1AA 24(7) . .
C1AA O6 In01 109(2) . .
C00L C1 H1 120.3 . .
C00L C1 C24 119(3) . .
C24 C1 H1 120.3 . .
C010 C24 C1 123(2) . .
C010 C24 H24 118.7 . .
C1 C24 H24 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In01 O003 2.026(9) .
In01 O004 2.197(10) 4
In01 O004 2.197(10) .
In01 O006 2.183(10) .
In01 O006 2.183(10) 4
In01 N1 2.23(6) .
In01 O6 2.20(4) .
In02 O003 2.030(5) .
In02 O005 2.165(10) .
In02 O007 2.161(11) 7_656
In02 O008 2.137(9) 11_664
In02 O009 2.154(9) .
In02 O00A 2.135(11) .
O003 In02 2.030(5) 4
O004 C011 1.243(19) .
O005 C00J 1.290(19) .
O006 C00J 1.245(18) .
O007 In02 2.161(11) 7_546
O007 C015 1.207(14) .
O008 In02 2.137(9) 11_565
O008 C00U 1.242(13) .
O009 C011 1.259(18) .
O00A C00R 1.183(17) .
C00B C00O 1.39(2) .
C00B C00V 1.33(2) .
C00B C011 1.55(2) .
C00C C00F 1.52(2) .
C00C C00Q 1.369(16) .
C00C C00Q 1.368(16) 4_556
C00D C00G 1.483(18) .
C00D C00H 1.402(16) .
C00D C00S 1.376(15) .
C00E C00K 1.476(19) .
C00E C00M 1.42(2) .
C00E C00Y 1.40(2) .
C00F C00H 1.394(13) .
C00F C00H 1.395(13) 4_556
C00G C00T 1.38(2) .
C00G C00Z 1.38(2) .
C00H H00H 0.9300 .
C00I C00J 1.463(19) .
C00I C00P 1.40(2) .
C00I C016 1.34(2) .
C00K C00N 1.406(19) .
C00K C014 1.396(17) .
C00L C012 1.48(3) .
C00L C1 1.31(3) 4_556
C00L C1 1.31(3) .
C00M H00M 0.9300 .
C00M C00P 1.37(2) .
C00N H00N 0.9300 .
C00N C012 1.374(16) .
C00O H00O 0.9300 .
C00O C00T 1.37(2) .
C00P H00P 0.9300 .
C00Q H00Q 0.9300 .
C00Q C00X 1.36(2) .
C00R O00A 1.183(17) 9_766
C00S C00D 1.376(15) 4_556
C00S H00S 0.9300 .
C00T H00T 0.9300 .
C00U O008 1.242(13) 4_556
C00U C00W 1.52(2) .
C00V H00V 0.9300 .
C00V C00Z 1.41(2) .
C00W C00X 1.314(19) 4_556
C00W C00X 1.314(19) .
C00X H00X 0.9300 .
C00Y H00Y 0.9300 .
C00Y C016 1.40(2) .
C00Z H00Z 0.9300 .
C010 C015 1.51(3) .
C010 C24 1.29(3) 4_556
C010 C24 1.29(3) .
C012 C00N 1.374(17) 4_556
C014 C00K 1.396(17) 4_556
C014 H014 0.9300 .
C015 O007 1.207(14) 4_556
C016 H016 0.9300 .
N1 C1AA 1.28(7) .
N1 O6 0.63(7) .
C1AA C2 1.31(8) .
C1AA C3 1.37(9) .
C1AA O6 1.83(6) .
C2 H2 0.9300 .
C2 C5 1.34(8) .
C3 H3 0.9300 .
C3 C29 1.60(10) .
C5 H5 0.9300 .
C5 C16 1.64(14) .
C16 H16 0.9300 .
C16 C29 1.04(13) .
C29 H29 0.9300 .
C9 C14 1.05(9) .
C9 C15 1.33(12) .
C9 C17 2.01(9) .
C14 C14 1.68(15) 8_556
C14 C17 1.14(8) .
C14 C33 1.92(11) .
C15 C19 1.30(11) .
C17 C9 2.01(9) 8_556
C17 C14 1.14(8) 8_556
C17 C33 1.28(12) 8_556
C17 C33 1.28(12) .
C19 C33 1.72(12) .
C33 C33 1.18(18) 8_556
C1 H1 0.9300 .
C1 C24 1.46(3) .
C24 H24 0.9300 .
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
In01 O004 C011 O009 10(3) . .
In01 O004 C011 C00B -159.0(11) . .
In01 O006 C00J O005 -24(3) . .
In01 O006 C00J C00I 156.4(11) . .
In01 N1 C1AA C2 0.000(1) . .
In01 N1 C1AA C3 180.0 . .
In01 N1 C1AA O6 180.000(1) . .
In01 N1 O6 C1AA 180.000(1) . .
In02 O005 C00J O006 32(2) . .
In02 O005 C00J C00I -148.3(11) . .
In02 O007 C015 O007 28(4) 7_546 4_556
In02 O007 C015 C010 -152.9(15) 7_546 .
In02 O008 C00U O008 31(3) 11_565 4_556
In02 O008 C00U C00W -145.8(13) 11_565 .
In02 O009 C011 O004 -7(4) . .
In02 O009 C011 C00B 162.7(14) . .
In02 O00A C00R O00A 152.0(18) . 9_766
O008 C00U C00W C00X -177(2) 4_556 .
O008 C00U C00W C00X 0(3) . .
O008 C00U C00W C00X 177(2) . 4_556
O008 C00U C00W C00X 0(3) 4_556 4_556
C00B C00O C00T C00G -5(2) . .
C00B C00V C00Z C00G 2(3) . .
C00C C00F C00H C00D 172.4(14) . .
C00C C00Q C00X C00W 0(4) . .
C00D C00G C00T C00O -178.8(14) . .
C00D C00G C00Z C00V -179.9(16) . .
C00E C00K C00N C012 -171.2(18) . .
C00E C00K C014 C00K 169.4(14) . 4_556
C00E C00M C00P C00I -1(3) . .
C00E C00Y C016 C00I -2(3) . .
C00F C00C C00Q C00X 174(2) . .
C00G C00D C00H C00F -175.5(14) . .
C00G C00D C00S C00D 176.2(13) . 4_556
C00H C00D C00G C00T -37(2) . .
C00H C00D C00G C00Z 138.9(16) . .
C00H C00D C00S C00D -1(3) . 4_556
C00H C00F C00H C00D -2(3) 4_556 .
C00J C00I C00P C00M -173.4(16) . .
C00J C00I C016 C00Y 174.7(17) . .
C00K C00E C00M C00P 175.4(15) . .
C00K C00E C00Y C016 -174.0(17) . .
C00K C00N C012 C00L 174.4(19) . .
C00K C00N C012 C00N 0(4) . 4_556
C00L C1 C24 C010 13(9) . .
C00M C00E C00K C00N 28(2) . .
C00M C00E C00K C014 -145.4(17) . .
C00M C00E C00Y C016 5(3) . .
C00N C00K C014 C00K -4(3) . 4_556
C00O C00B C00V C00Z -1(3) . .
C00O C00B C011 O004 -14(3) . .
C00O C00B C011 O009 175.7(16) . .
C00P C00I C00J O005 166.4(15) . .
C00P C00I C00J O006 -14(2) . .
C00P C00I C016 C00Y -2(3) . .
C00Q C00C C00F C00H 0(3) . 4_556
C00Q C00C C00F C00H 0(3) 4_556 .
C00Q C00C C00F C00H 175.2(18) 4_556 4_556
C00Q C00C C00F C00H -175.2(18) . .
C00Q C00C C00Q C00X -2(4) 4_556 .
C00S C00D C00G C00T 146.1(17) . .
C00S C00D C00G C00Z -38(2) . .
C00S C00D C00H C00F 2(2) . .
C00T C00G C00Z C00V -4(3) . .
C00U C00W C00X C00Q -180(2) . .
C00V C00B C00O C00T 2(3) . .
C00V C00B C011 O004 165.1(19) . .
C00V C00B C011 O009 -5(3) . .
C00X C00W C00X C00Q 3(4) 4_556 .
C00Y C00E C00K C00N -152.9(17) . .
C00Y C00E C00K C014 34(2) . .
C00Y C00E C00M C00P -4(2) . .
C00Z C00G C00T C00O 5(2) . .
C011 C00B C00O C00T -178.7(15) . .
C011 C00B C00V C00Z -179.7(18) . .
C012 C00L C1 C24 179(4) . .
C014 C00K C00N C012 2(3) . .
C015 C010 C24 C1 169(5) . .
C016 C00I C00J O005 -11(3) . .
C016 C00I C00J O006 169.2(18) . .
C016 C00I C00P C00M 4(3) . .
N1 C1AA C2 C5 180.0 . .
N1 C1AA C3 C29 180.0 . .
N1 C1AA O6 In01 0.000(1) . .
C1AA N1 O6 In01 180.000(1) . .
C1AA C2 C5 C16 0.0 . .
C1AA C3 C29 C16 0.000(2) . .
C2 C1AA C3 C29 0.0 . .
C2 C1AA O6 In01 0.000(1) . .
C2 C1AA O6 N1 0.000(2) . .
C2 C5 C16 C29 0.0 . .
C3 C1AA C2 C5 0.0 . .
C3 C1AA O6 In01 180.0 . .
C3 C1AA O6 N1 180.000(2) . .
C5 C16 C29 C3 0.000(1) . .
C9 C14 C17 C9 -180(9) . 8_556
C9 C14 C17 C14 -180(15) . 8_556
C9 C14 C17 C33 -15(25) . 8_556
C9 C14 C17 C33 6(14) . .
C9 C15 C19 C33 2(12) . .
C9 C17 C33 C14 -172(9) 8_556 .
C9 C17 C33 C14 2(5) . .
C9 C17 C33 C19 -171(6) 8_556 .
C9 C17 C33 C19 4(9) . .
C9 C17 C33 C33 -169(10) . 8_556
C9 C17 C33 C33 17(15) 8_556 8_556
C14 C9 C15 C19 5(21) . .
C14 C14 C17 C9 0(6) 8_556 8_556
C14 C14 C17 C9 180(15) 8_556 .
C14 C14 C17 C33 165(16) 8_556 8_556
C14 C14 C17 C33 -174(6) 8_556 .
C14 C17 C33 C14 -164(17) 8_556 .
C14 C17 C33 C19 1(11) . .
C14 C17 C33 C19 -163(13) 8_556 .
C14 C17 C33 C33 25(25) 8_556 8_556
C14 C17 C33 C33 -171(9) . 8_556
C15 C9 C14 C17 -11(24) . .
C15 C9 C14 C33 -7(17) . .
C15 C19 C33 C14 -4(9) . .
C15 C19 C33 C17 -5(14) . .
C17 C9 C14 C33 4(9) . .
C17 C9 C15 C19 0(12) . .
C33 C14 C17 C9 -6(14) . .
C33 C14 C17 C9 174(7) . 8_556
C33 C14 C17 C14 174(6) . 8_556
C33 C14 C17 C33 -21(22) . 8_556
C33 C17 C33 C14 171(9) 8_556 .
C33 C17 C33 C19 172(18) 8_556 .
O6 N1 C1AA C2 180.000(1) . .
O6 N1 C1AA C3 0.000(1) . .
O6 C1AA C2 C5 180.0 . .
O6 C1AA C3 C29 180.0 . .
C1 C00L C012 C00N -12(5) . .
C1 C00L C012 C00N -163(4) 4_556 .
C1 C00L C012 C00N 12(5) 4_556 4_556
C1 C00L C012 C00N 163(4) . 4_556
C1 C00L C1 C24 -28(10) 4_556 .
C24 C010 C015 O007 -8(5) 4_556 4_556
C24 C010 C015 O007 8(5) . .
C24 C010 C015 O007 173(3) 4_556 .
C24 C010 C015 O007 -173(3) . 4_556
C24 C010 C24 C1 3(9) 4_556 .
