#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:22:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178947 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/76/4117664.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_4117664
loop_
_publ_author_name
'Shou-Tian Zheng'
'Tao Wu'
'Chengtsung Chou'
'Addis Fuhr'
'Pingyun Feng'
'Xianhui Bu'
_publ_section_title
;
 Development of Composite Inorganic Building Blocks for MOFs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4517
_journal_page_last               4520
_journal_paper_doi               10.1021/ja2118255
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C84 H63 In2 Mn2 N3 O21'
_chemical_formula_weight         1789.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   36.4998(4)
_cell_length_b                   36.4998(4)
_cell_length_c                   24.1865(7)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.782
_cell_measurement_theta_min      4.464
_cell_volume                     27905.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77516
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_description       block
_exptl_crystal_F_000             8136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         10906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0660
_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)+(0.1385P)²+134.0900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                9118
_reflns_number_total             10906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2118255_si_002_6.cif
_cod_data_source_block           CPM-21-Mn
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4117664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
In1 In 0.359655(10) 0.131465(10) 0.770570(13) 0.03025(15) Uani 1 1 d .
Mn2 Mn 0.301242(19) 0.116384(18) 0.64899(2) 0.01977(18) Uani 1 1 d .
O1 O 0.42336(10) 0.21800(16) 0.70008(16) 0.0621(13) Uani 1 1 d .
O2 O 0.2940(3) 0.08534(14) 0.5715(2) 0.116(3) Uani 1 1 d .
O3 O 0.26658(13) 0.06186(10) 0.69929(14) 0.0489(10) Uani 1 1 d .
O4 O 0.14629(13) -0.18288(11) 1.15808(14) 0.0483(10) Uani 1 1 d .
O5 O 0.11654(11) -0.25058(11) 1.13885(12) 0.0349(8) Uani 1 1 d .
O6 O 0.30778(10) 0.06775(10) 0.77138(15) 0.0398(8) Uani 1 1 d .
O7 O 0.42018(9) 0.18676(10) 0.78042(13) 0.0331(7) Uani 1 1 d .
O8 O 0.32711(8) 0.15568(8) 0.72309(11) 0.0188(6) Uani 1 1 d .
O9 O -0.08647(14) -0.3055(2) 0.6730(3) 0.137(4) Uani 1 1 d .
O10 O -0.04570(19) -0.27313(16) 0.6047(3) 0.096(2) Uani 1 1 d .
O11 O 0.5129(4) 0.2417(4) 1.0118(4) 0.085(3) Uani 0.50 1 d P
N1 N 0.3072(3) 0.0535(2) 0.5031(2) 0.110(3) Uani 1 1 d .
N2 N 0.4753(4) 0.2461(5) 0.9472(5) 0.103(6) Uani 0.50 1 d P
C1 C 0.55306(13) 0.30080(15) 0.7226(2) 0.0315(10) Uani 1 1 d .
H1A H 0.5678 0.3256 0.7022 0.038 Uiso 1 1 calc R
C2 C 0.1402(2) -0.15079(18) 0.9947(2) 0.0624(19) Uani 1 1 d .
H2A H 0.1488 -0.1229 0.9855 0.075 Uiso 1 1 calc R
C3 C 0.12411(18) -0.18125(17) 0.9542(2) 0.0458(14) Uani 1 1 d .
C4 C 0.08892(16) -0.19732(15) 0.8602(2) 0.0400(12) Uani 1 1 d .
H4A H 0.0679 -0.2233 0.8737 0.048 Uiso 1 1 calc R
C5 C 0.20227(16) -0.01573(15) 0.73988(19) 0.0388(12) Uani 1 1 d .
H5A H 0.1950 -0.0030 0.7121 0.047 Uiso 1 1 calc R
C6 C 0.15165(17) -0.13077(16) 0.8753(2) 0.0432(13) Uani 1 1 d .
H6A H 0.1732 -0.1123 0.8987 0.052 Uiso 1 1 calc R
C7 C 0.12177(17) -0.16982(16) 0.8951(2) 0.0435(14) Uani 1 1 d .
C8 C 0.05915(16) -0.21526(18) 0.7117(2) 0.0518(16) Uani 1 1 d .
H8A H 0.0867 -0.2008 0.6982 0.062 Uiso 1 1 calc R
C9 C 0.05215(14) -0.21441(14) 0.7675(2) 0.0356(11) Uani 1 1 d .
C10 C 0.08743(15) -0.18632(15) 0.8061(2) 0.0369(12) Uani 1 1 d .
C11 C 0.55247(13) 0.25145(14) 0.7884(2) 0.0303(10) Uani 1 1 d .
H11A H 0.5668 0.2427 0.8119 0.036 Uiso 1 1 calc R
C12 C 0.22354(15) -0.05360(15) 0.8236(2) 0.0378(12) Uani 1 1 d .
H12A H 0.2310 -0.0663 0.8513 0.045 Uiso 1 1 calc R
C13 C 0.13053(15) -0.21332(16) 1.1243(2) 0.0380(11) Uani 1 1 d .
C14 C 0.11854(15) -0.14656(15) 0.7870(2) 0.0376(12) Uani 1 1 d .
H14A H 0.1177 -0.1390 0.7505 0.045 Uiso 1 1 calc R
C15 C 0.18266(15) -0.07505(15) 0.80138(19) 0.0365(12) Uani 1 1 d .
C16 C 0.15073(15) -0.11811(16) 0.8217(2) 0.0381(12) Uani 1 1 d .
C17 C 0.17251(16) -0.05593(16) 0.7589(2) 0.0426(13) Uani 1 1 d .
H17A H 0.1457 -0.0700 0.7430 0.051 Uiso 1 1 calc R
C18 C 0.43937(13) 0.21307(16) 0.74302(19) 0.0320(11) Uani 1 1 d .
C19 C 0.25294(16) -0.01368(14) 0.8048(2) 0.0361(11) Uani 1 1 d .
H19A H 0.2797 0.0006 0.8208 0.043 Uiso 1 1 calc R
C20 C 0.24258(14) 0.00520(14) 0.76214(19) 0.0314(10) Uani 1 1 d .
C21 C 0.27479(15) 0.04867(14) 0.74250(18) 0.0306(10) Uani 1 1 d .
C22 C 0.50946(15) 0.27737(16) 0.7188(2) 0.0380(12) Uani 1 1 d .
H22A H 0.4952 0.2862 0.6954 0.046 Uiso 1 1 calc R
C23 C 0.62240(12) 0.31146(13) 0.75764(18) 0.0227(9) Uani 1 1 d .
C24 C 0.50836(14) 0.22789(15) 0.78576(19) 0.0318(10) Uani 1 1 d .
H24A H 0.4935 0.2040 0.8077 0.038 Uiso 1 1 calc R
C25 C 0.64445(13) 0.28937(13) 0.75775(19) 0.0250(9) Uani 1 1 d .
C26 C 0.57524(12) 0.28754(13) 0.75678(19) 0.0244(9) Uani 1 1 d .
C27 C 0.48669(13) 0.24051(15) 0.74993(18) 0.0284(10) Uani 1 1 d .
C28 C -0.01494(16) -0.25949(16) 0.6952(3) 0.0465(14) Uani 1 1 d .
C29 C 0.12834(17) -0.20311(17) 1.0641(2) 0.0430(13) Uani 1 1 d .
C30 C 0.11147(17) -0.23391(17) 1.0246(2) 0.0414(12) Uani 1 1 d .
H93A H 0.1011 -0.2620 1.0344 0.050 Uiso 1 1 calc R
C31 C 0.02572(18) -0.23734(18) 0.6754(2) 0.0546(16) Uani 1 1 d .
H94A H 0.0308 -0.2371 0.6377 0.065 Uiso 1 1 calc R
C32 C 0.01117(17) -0.23871(18) 0.7867(3) 0.0540(15) Uani 1 1 d .
H95A H 0.0057 -0.2403 0.8244 0.065 Uiso 1 1 calc R
C33 C 0.10963(18) -0.22336(17) 0.9694(2) 0.0453(14) Uani 1 1 d .
H96A H 0.0987 -0.2445 0.9426 0.054 Uiso 1 1 calc R
C34 C 0.1439(2) -0.16072(18) 1.0490(2) 0.0602(18) Uani 1 1 d .
H97A H 0.1566 -0.1394 1.0753 0.072 Uiso 1 1 calc R
C35 C -0.02215(17) -0.26096(19) 0.7493(3) 0.0617(18) Uani 1 1 d .
H98A H -0.0497 -0.2770 0.7625 0.074 Uiso 1 1 calc R
C36 C -0.05121(19) -0.2802(2) 0.6529(4) 0.068(2) Uani 1 1 d .
C37 C 0.3125(4) 0.0174(4) 0.4814(5) 0.122(4) Uiso 1 1 d .
C38 C 0.2891(3) 0.0556(3) 0.5519(4) 0.100(3) Uiso 1 1 d .
C39 C 0.3271(3) 0.0912(3) 0.4710(4) 0.081(2) Uiso 1 1 d .
C40 C 0.4980(6) 0.2596(6) 0.9852(8) 0.079(4) Uiso 0.50 1 d P
C41 C 0.4625(5) 0.1955(5) 0.9321(6) 0.070(4) Uiso 0.50 1 d P
C42 C 0.4587(7) 0.2624(7) 0.9160(9) 0.102(6) Uiso 0.50 1 d P
C43 C 0.2781(4) 0.0140(4) 0.5903(6) 0.137(4) Uiso 1 1 d .
C44 C 0.5098(6) 0.3097(6) 0.9974(7) 0.088(5) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 '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
O7 In1 O8 101.29(11) . .
O7 In1 O10 85.10(16) . 14_556
O8 In1 O10 119.2(2) . 14_556
O7 In1 O6 163.92(13) . .
O8 In1 O6 94.68(12) . .
O10 In1 O6 85.48(17) 14_556 .
O7 In1 O4 95.11(14) . 12_557
O8 In1 O4 82.49(12) . 12_557
O10 In1 O4 158.0(2) 14_556 12_557
O6 In1 O4 88.80(15) . 12_557
O7 In1 O5 85.91(12) . 12_557
O8 In1 O5 139.85(11) . 12_557
O10 In1 O5 100.7(2) 14_556 12_557
O6 In1 O5 83.08(13) . 12_557
O4 In1 O5 57.44(12) 12_557 12_557
O7 In1 C13 91.21(14) . 12_557
O8 In1 C13 111.41(14) . 12_557
O10 In1 C13 129.0(3) 14_556 12_557
O6 In1 C13 84.67(15) . 12_557
O4 In1 C13 29.00(15) 12_557 12_557
O5 In1 C13 28.45(14) 12_557 12_557
O3 Mn2 O1 87.98(16) . 13_556
O3 Mn2 O2 98.49(17) . .
O1 Mn2 O2 88.6(3) 13_556 .
O3 Mn2 O8 170.67(12) . 13_556
O1 Mn2 O8 93.66(14) 13_556 13_556
O2 Mn2 O8 90.73(15) . 13_556
O3 Mn2 O8 90.26(12) . .
O1 Mn2 O8 104.87(15) 13_556 .
O2 Mn2 O8 164.3(2) . .
O8 Mn2 O8 80.44(11) 13_556 .
O3 Mn2 O9 91.85(17) . 14_556
O1 Mn2 O9 175.9(3) 13_556 14_556
O2 Mn2 O9 87.4(3) . 14_556
O8 Mn2 O9 87.18(14) 13_556 14_556
O8 Mn2 O9 79.3(2) . 14_556
C18 O1 Mn2 132.7(3) . 13_556
C38 O2 Mn2 143.7(7) . .
C21 O3 Mn2 134.0(3) . .
C13 O4 In1 90.8(3) . 11_557
C13 O5 In1 89.2(3) . 11_557
C21 O6 In1 132.6(3) . .
C18 O7 In1 124.3(3) . .
In1 O8 Mn2 116.98(12) . 13_556
In1 O8 Mn2 108.39(11) . .
Mn2 O8 Mn2 99.56(11) 13_556 .
C36 O9 Mn2 159.0(5) . 15_446
C36 O10 In1 109.1(6) . 15_446
C38 N1 C39 116.3(7) . .
C38 N1 C37 128.3(8) . .
C39 N1 C37 115.1(8) . .
C40 N2 C42 132(2) . .
C40 N2 C41 112.3(18) . .
C42 N2 C41 116.1(14) . .
C22 C1 C26 120.7(4) . .
C22 C1 H1A 119.7 . .
C26 C1 H1A 119.7 . .
C3 C2 C34 121.5(5) . .
C3 C2 H2A 119.3 . .
C34 C2 H2A 119.3 . .
C2 C3 C33 118.3(5) . .
C2 C3 C7 120.9(5) . .
C33 C3 C7 120.7(5) . .
C10 C4 C7 120.6(4) . .
C10 C4 H4A 119.7 . .
C7 C4 H4A 119.7 . .
C20 C5 C17 120.4(4) . .
C20 C5 H5A 119.8 . .
C17 C5 H5A 119.8 . .
C7 C6 C16 122.3(4) . .
C7 C6 H6A 118.9 . .
C16 C6 H6A 118.9 . .
C6 C7 C4 118.9(4) . .
C6 C7 C3 119.5(4) . .
C4 C7 C3 121.5(4) . .
C9 C8 C31 121.0(5) . .
C9 C8 H8A 119.5 . .
C31 C8 H8A 119.5 . .
C8 C9 C32 118.0(5) . .
C8 C9 C10 121.2(4) . .
C32 C9 C10 120.7(5) . .
C4 C10 C14 119.0(4) . .
C4 C10 C9 122.4(4) . .
C14 C10 C9 118.4(4) . .
C26 C11 C24 121.2(4) . .
C26 C11 H11A 119.4 . .
C24 C11 H11A 119.4 . .
C19 C12 C15 120.7(4) . .
C19 C12 H12A 119.6 . .
C15 C12 H12A 119.6 . .
O5 C13 O4 122.5(4) . .
O5 C13 C29 120.0(5) . .
O4 C13 C29 117.6(5) . .
O5 C13 In1 62.3(2) . 11_557
O4 C13 In1 60.2(2) . 11_557
C29 C13 In1 176.1(4) . 11_557
C16 C14 C10 121.2(4) . .
C16 C14 H14A 119.4 . .
C10 C14 H14A 119.4 . .
C17 C15 C12 118.6(4) . .
C17 C15 C16 120.4(4) . .
C12 C15 C16 120.9(4) . .
C6 C16 C14 117.9(4) . .
C6 C16 C15 121.6(4) . .
C14 C16 C15 120.5(4) . .
C15 C17 C5 120.5(4) . .
C15 C17 H17A 119.8 . .
C5 C17 H17A 119.8 . .
O1 C18 O7 126.2(4) . .
O1 C18 C27 117.3(4) . .
O7 C18 C27 116.4(4) . .
C12 C19 C20 120.3(4) . .
C12 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
C5 C20 C19 119.4(4) . .
C5 C20 C21 120.9(4) . .
C19 C20 C21 119.6(4) . .
O3 C21 O6 126.8(4) . .
O3 C21 C20 117.4(4) . .
O6 C21 C20 115.8(4) . .
C1 C22 C27 120.5(4) . .
C1 C22 H22A 119.8 . .
C27 C22 H22A 119.8 . .
C25 C23 C25 119.3(4) 3_665 .
C25 C23 C26 121.2(4) 3_665 .
C25 C23 C26 119.5(4) . .
C11 C24 C27 119.6(4) . .
C11 C24 H24A 120.2 . .
C27 C24 H24A 120.2 . .
C23 C25 C23 120.7(4) 2_655 .
C11 C26 C1 118.6(4) . .
C11 C26 C23 121.2(4) . .
C1 C26 C23 120.2(4) . .
C22 C27 C24 119.3(4) . .
C22 C27 C18 120.7(4) . .
C24 C27 C18 119.9(4) . .
C35 C28 C31 120.1(5) . .
C35 C28 C36 122.0(6) . .
C31 C28 C36 117.9(6) . .
C30 C29 C34 119.5(5) . .
C30 C29 C13 121.9(5) . .
C34 C29 C13 118.7(5) . .
C29 C30 C33 120.3(5) . .
C29 C30 H93A 119.8 . .
C33 C30 H93A 119.8 . .
C28 C31 C8 119.9(6) . .
C28 C31 H94A 120.1 . .
C8 C31 H94A 120.1 . .
C9 C32 C35 120.0(6) . .
C9 C32 H95A 120.0 . .
C35 C32 H95A 120.0 . .
C30 C33 C3 120.5(5) . .
C30 C33 H96A 119.8 . .
C3 C33 H96A 119.8 . .
C2 C34 C29 119.8(5) . .
C2 C34 H97A 120.1 . .
C29 C34 H97A 120.1 . .
C28 C35 C32 121.0(5) . .
C28 C35 H98A 119.5 . .
C32 C35 H98A 119.5 . .
O10 C36 O9 122.9(7) . .
O10 C36 C28 122.3(7) . .
O9 C36 C28 114.8(9) . .
O2 C38 N1 124.9(10) . .
O2 C38 C43 120.3(10) . .
N1 C38 C43 109.6(9) . .
N2 C40 O11 127(2) . .
N2 C40 C44 109.9(18) . .
O11 C40 C44 123.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O7 2.133(3) .
In1 O8 2.136(3) .
In1 O10 2.141(4) 14_556
In1 O6 2.142(3) .
In1 O4 2.261(3) 12_557
In1 O5 2.306(3) 12_557
In1 C13 2.605(5) 12_557
Mn2 O3 2.127(3) .
Mn2 O1 2.130(4) 13_556
Mn2 O2 2.138(4) .
Mn2 O8 2.170(3) 13_556
Mn2 O8 2.193(3) .
Mn2 O9 2.243(6) 14_556
O1 C18 1.248(6) .
O1 Mn2 2.130(4) 13_556
O2 C38 1.115(11) .
O3 C21 1.248(6) .
O4 C13 1.263(6) .
O4 In1 2.261(3) 11_557
O5 C13 1.241(6) .
O5 In1 2.306(3) 11_557
O6 C21 1.259(6) .
O7 C18 1.248(6) .
O8 Mn2 2.170(3) 13_556
O9 C36 1.248(10) .
O9 Mn2 2.243(6) 15_446
O10 C36 1.187(11) .
O10 In1 2.141(4) 15_446
O11 C40 1.22(2) .
N1 C38 1.371(12) .
N1 C39 1.424(10) .
N1 C37 1.517(13) .
N2 C40 1.17(2) .
N2 C42 1.29(2) .
N2 C41 1.70(2) .
C1 C22 1.383(6) .
C1 C26 1.402(6) .
C1 H1A 0.9300 .
C2 C3 1.374(8) .
C2 C34 1.385(7) .
C2 H2A 0.9300 .
C3 C33 1.402(8) .
C3 C7 1.503(6) .
C4 C10 1.379(6) .
C4 C7 1.398(7) .
C4 H4A 0.9300 .
C5 C20 1.384(7) .
C5 C17 1.397(6) .
C5 H5A 0.9300 .
C6 C7 1.377(7) .
C6 C16 1.381(6) .
C6 H6A 0.9300 .
C8 C9 1.375(8) .
C8 C31 1.389(7) .
C8 H8A 0.9300 .
C9 C32 1.383(7) .
C9 C10 1.504(6) .
C10 C14 1.400(6) .
C11 C26 1.385(6) .
C11 C24 1.397(6) .
C11 H11A 0.9300 .
C12 C19 1.384(6) .
C12 C15 1.400(7) .
C12 H12A 0.9300 .
C13 C29 1.514(7) .
C13 In1 2.605(5) 11_557
C14 C16 1.395(7) .
C14 H14A 0.9300 .
C15 C17 1.393(7) .
C15 C16 1.496(6) .
C17 H17A 0.9300 .
C18 C27 1.511(6) .
C19 C20 1.395(7) .
C19 H19A 0.9300 .
C20 C21 1.503(6) .
C22 C27 1.396(7) .
C22 H22A 0.9300 .
C23 C25 1.394(6) 3_665
C23 C25 1.395(6) .
C23 C26 1.491(5) .
C24 C27 1.397(6) .
C24 H24A 0.9300 .
C25 C23 1.394(6) 2_655
C28 C35 1.330(9) .
C28 C31 1.373(8) .
C28 C36 1.540(8) .
C29 C30 1.366(8) .
C29 C34 1.404(8) .
C30 C33 1.401(7) .
C30 H93A 0.9300 .
C31 H94A 0.9300 .
C32 C35 1.404(8) .
C32 H95A 0.9300 .
C33 H96A 0.9300 .
C34 H97A 0.9300 .
C35 H98A 0.9300 .
C38 C43 1.649(16) .
C40 C44 1.68(2) .
