#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307365.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_4307365
loop_
_publ_author_name
'Daisuke Honda'
'Shusaku Ikegami'
'Tomoaki Inoue'
'Tomoji Ozeki'
'Atsushi Yagasaki'
_publ_contact_author_address
;Department of Chemistry
Kwansei Gakuin University
Sanda 669-1337
Japan
;
_publ_contact_author_email       yagasaki@kwansei.ac.jp
_publ_contact_author_fax         +81-79-565-9077
_publ_contact_author_name        'Atsushi Yagasaki'
_publ_contact_author_phone       +81-79-565-8396
_publ_section_title
;
Protonation and Methylation of an Anderson-Type Polyoxoanion [IMo6O24]5-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1464
_journal_page_last               1470
_journal_paper_doi               10.1021/ic061881z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '(C16 H36 N +)5, (I Mo6 O24 5-)'
_chemical_formula_sum            'C80 H180 I Mo6 N5 O24'
_chemical_formula_weight         2298.83
_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                 126.9569(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.6101(3)
_cell_length_b                   15.2575(1)
_cell_length_c                   24.0294(2)
_cell_measurement_reflns_used    16167
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.22
_cell_volume                     9846.70(14)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       CrystalClear
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffactometer'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Ultrax18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.7871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         15000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0189
_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)+(0.0166P)²+3.0844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                13061
_reflns_number_total             15000
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic061881zsi20060929_095237_2.cif
_cod_data_source_block           imo6o24
_cod_original_cell_volume        9846.68(14)
_cod_database_code               4307365
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.2500 0.2500 0.0000 0.00980(2) Uani 1 2 d S . .
Mo1 Mo 0.160335(4) 0.139918(7) -0.012239(5) 0.01457(3) Uani 1 1 d . . .
Mo2 Mo 0.236683(4) 0.264698(7) 0.125799(5) 0.01465(3) Uani 1 1 d . . .
Mo3 Mo 0.325143(4) 0.378083(7) 0.136724(5) 0.01579(3) Uani 1 1 d . . .
OC1 O 0.19762(3) 0.27734(6) 0.00508(4) 0.01277(16) Uani 1 1 d . . .
OC2 O 0.29101(3) 0.23778(6) 0.09787(4) 0.01348(17) Uani 1 1 d . . .
OC3 O 0.27220(3) 0.36757(5) 0.01553(4) 0.01373(16) Uani 1 1 d . . .
OB1 O 0.21278(3) 0.15022(6) 0.08600(4) 0.01663(17) Uani 1 1 d . . .
OB2 O 0.26381(3) 0.37655(6) 0.12681(5) 0.01692(18) Uani 1 1 d . . .
OB3 O 0.36556(3) 0.34169(6) 0.10825(4) 0.01751(18) Uani 1 1 d . . .
OT1 O 0.11265(3) 0.18997(7) -0.01723(5) 0.0218(2) Uani 1 1 d . . .
OT2 O 0.15006(4) 0.02974(7) -0.01363(5) 0.0268(2) Uani 1 1 d . . .
OT3 O 0.18548(3) 0.30475(7) 0.11694(5) 0.0232(2) Uani 1 1 d . . .
OT4 O 0.27773(3) 0.23379(7) 0.21130(5) 0.0265(2) Uani 1 1 d . . .
OT5 O 0.33070(3) 0.48966(7) 0.13586(5) 0.0271(2) Uani 1 1 d . . .
OT6 O 0.36612(3) 0.34843(8) 0.22230(5) 0.0276(2) Uani 1 1 d . . .
N1 N 0.38035(4) 0.04496(7) 0.08993(5) 0.0185(2) Uani 1 1 d . . .
C1 C 0.32705(4) 0.00994(9) 0.04340(7) 0.0205(3) Uani 1 1 d . . .
H1A H 0.3049 0.0592 0.0145 0.025 Uiso 1 1 calc R . .
H1B H 0.3251 -0.0337 0.0114 0.025 Uiso 1 1 calc R . .
C2 C 0.30599(5) -0.03218(10) 0.07769(7) 0.0224(3) Uani 1 1 d . . .
H2A H 0.2950 0.0138 0.0948 0.027 Uiso 1 1 calc R . .
H2B H 0.3320 -0.0678 0.1180 0.027 Uiso 1 1 calc R . .
C3 C 0.26184(5) -0.09049(10) 0.02493(7) 0.0264(3) Uani 1 1 d . . .
H3A H 0.2367 -0.0548 -0.0161 0.032 Uiso 1 1 calc R . .
H3B H 0.2734 -0.1370 0.0090 0.032 Uiso 1 1 calc R . .
C4 C 0.23769(5) -0.13264(12) 0.05502(8) 0.0329(4) Uani 1 1 d . . .
H4A H 0.2097 -0.1692 0.0194 0.049 Uiso 1 1 calc R . .
H4B H 0.2255 -0.0869 0.0700 0.049 Uiso 1 1 calc R . .
H4C H 0.2622 -0.1690 0.0951 0.049 Uiso 1 1 calc R . .
C5 C 0.38886(4) 0.08190(9) 0.03849(7) 0.0210(3) Uani 1 1 d . . .
H5A H 0.3778 0.0372 0.0020 0.025 Uiso 1 1 calc R . .
H5B H 0.3670 0.1337 0.0154 0.025 Uiso 1 1 calc R . .
C6 C 0.44159(5) 0.10887(10) 0.06790(7) 0.0266(3) Uani 1 1 d . . .
H6A H 0.4649 0.0604 0.0958 0.032 Uiso 1 1 calc R . .
H6B H 0.4516 0.1605 0.0986 0.032 Uiso 1 1 calc R . .
C7 C 0.44368(5) 0.13134(11) 0.00759(8) 0.0309(3) Uani 1 1 d . . .
H7A H 0.4178 0.1758 -0.0223 0.037 Uiso 1 1 calc R . .
H7B H 0.4765 0.1581 0.0269 0.037 Uiso 1 1 calc R . .
C8 C 0.43611(7) 0.05420(15) -0.03710(11) 0.0507(5) Uani 1 1 d . . .
H8A H 0.4380 0.0740 -0.0743 0.076 Uiso 1 1 calc R . .
H8B H 0.4034 0.0281 -0.0577 0.076 Uiso 1 1 calc R . .
H8C H 0.4621 0.0104 -0.0084 0.076 Uiso 1 1 calc R . .
C9 C 0.38745(5) 0.11969(9) 0.13696(7) 0.0221(3) Uani 1 1 d . . .
H9A H 0.3628 0.1658 0.1072 0.027 Uiso 1 1 calc R . .
H9B H 0.4209 0.1450 0.1588 0.027 Uiso 1 1 calc R . .
C10 C 0.38270(5) 0.09912(10) 0.19486(7) 0.0225(3) Uani 1 1 d . . .
H10A H 0.3485 0.1127 0.1787 0.027 Uiso 1 1 calc R . .
H10B H 0.3887 0.0359 0.2061 0.027 Uiso 1 1 calc R . .
C11 C 0.41981(6) 0.15237(11) 0.25985(8) 0.0333(3) Uani 1 1 d . . .
H11A H 0.4541 0.1352 0.2780 0.040 Uiso 1 1 calc R . .
H11B H 0.4156 0.2153 0.2475 0.040 Uiso 1 1 calc R . .
C12 C 0.41299(7) 0.13867(14) 0.31631(9) 0.0461(5) Uani 1 1 d . . .
H12A H 0.4375 0.1739 0.3572 0.069 Uiso 1 1 calc R . .
H12B H 0.4177 0.0766 0.3293 0.069 Uiso 1 1 calc R . .
H12C H 0.3793 0.1567 0.2988 0.069 Uiso 1 1 calc R . .
C13 C 0.41756(4) -0.02634(9) 0.13451(7) 0.0198(3) Uani 1 1 d . . .
H13A H 0.4092 -0.0509 0.1645 0.024 Uiso 1 1 calc R . .
H13B H 0.4509 0.0009 0.1656 0.024 Uiso 1 1 calc R . .
C14 C 0.42086(4) -0.10157(9) 0.09610(7) 0.0219(3) Uani 1 1 d . . .
H14A H 0.4238 -0.0781 0.0603 0.026 Uiso 1 1 calc R . .
H14B H 0.3902 -0.1374 0.0724 0.026 Uiso 1 1 calc R . .
C15 C 0.46633(5) -0.15895(9) 0.14760(7) 0.0237(3) Uani 1 1 d . . .
H15A H 0.4656 -0.1746 0.1870 0.028 Uiso 1 1 calc R . .
H15B H 0.4640 -0.2140 0.1240 0.028 Uiso 1 1 calc R . .
C16 C 0.51584(5) -0.11468(11) 0.17614(8) 0.0321(3) Uani 1 1 d . . .
H16A H 0.5432 -0.1545 0.2085 0.048 Uiso 1 1 calc R . .
H16B H 0.5189 -0.0608 0.2007 0.048 Uiso 1 1 calc R . .
H16C H 0.5172 -0.1002 0.1376 0.048 Uiso 1 1 calc R . .
N2 N 0.18664(4) 0.01615(8) 0.19544(6) 0.0204(2) Uani 1 1 d . . .
C17 C 0.15170(4) 0.08583(10) 0.14366(7) 0.0225(3) Uani 1 1 d . . .
H17A H 0.1412 0.0688 0.0968 0.027 Uiso 1 1 calc R . .
H17B H 0.1702 0.1418 0.1562 0.027 Uiso 1 1 calc R . .
C18 C 0.10539(5) 0.10084(10) 0.13996(8) 0.0277(3) Uani 1 1 d . . .
H18A H 0.0831 0.0493 0.1187 0.033 Uiso 1 1 calc R . .
H18B H 0.1150 0.1087 0.1875 0.033 Uiso 1 1 calc R . .
C19 C 0.07842(5) 0.18175(10) 0.09662(8) 0.0255(3) Uani 1 1 d . . .
H19A H 0.0701 0.1740 0.0498 0.031 Uiso 1 1 calc R . .
H19B H 0.1008 0.2330 0.1187 0.031 Uiso 1 1 calc R . .
C20 C 0.03107(6) 0.19954(13) 0.08919(12) 0.0516(5) Uani 1 1 d . . .
H20A H 0.0149 0.2523 0.0609 0.077 Uiso 1 1 calc R . .
H20B H 0.0392 0.2084 0.1354 0.077 Uiso 1 1 calc R . .
H20C H 0.0085 0.1495 0.0665 0.077 Uiso 1 1 calc R . .
C21 C 0.20527(5) 0.04106(10) 0.26865(7) 0.0243(3) Uani 1 1 d . . .
H21A H 0.2315 -0.0010 0.3019 0.029 Uiso 1 1 calc R . .
H21B H 0.1774 0.0349 0.2720 0.029 Uiso 1 1 calc R . .
C22 C 0.22616(6) 0.13374(10) 0.29085(8) 0.0302(3) Uani 1 1 d . . .
H22A H 0.2385 0.1531 0.2644 0.036 Uiso 1 1 calc R . .
H22B H 0.1994 0.1744 0.2800 0.036 Uiso 1 1 calc R . .
C23 C 0.26852(6) 0.13688(12) 0.36856(8) 0.0388(4) Uani 1 1 d . . .
H23A H 0.2573 0.1102 0.3946 0.047 Uiso 1 1 calc R . .
H23B H 0.2774 0.1987 0.3835 0.047 Uiso 1 1 calc R . .
C24 C 0.31442(6) 0.08803(12) 0.38587(8) 0.0423(4) Uani 1 1 d . . .
H24A H 0.3410 0.0912 0.4361 0.063 Uiso 1 1 calc R . .
H24B H 0.3259 0.1150 0.3608 0.063 Uiso 1 1 calc R . .
H24C H 0.3058 0.0265 0.3718 0.063 Uiso 1 1 calc R . .
C25 C 0.16068(5) -0.07143(9) 0.17892(7) 0.0240(3) Uani 1 1 d . . .
H25A H 0.1333 -0.0658 0.1832 0.029 Uiso 1 1 calc R . .
H25B H 0.1847 -0.1148 0.2139 0.029 Uiso 1 1 calc R . .
C26 C 0.13948(5) -0.10588(11) 0.10680(8) 0.0311(3) Uani 1 1 d . . .
H26A H 0.1130 -0.0659 0.0712 0.037 Uiso 1 1 calc R . .
H26B H 0.1661 -0.1077 0.1006 0.037 Uiso 1 1 calc R . .
C27 C 0.11824(6) -0.19651(12) 0.09684(10) 0.0408(4) Uani 1 1 d . . .
H27A H 0.0898 -0.1937 0.0990 0.049 Uiso 1 1 calc R . .
H27B H 0.1439 -0.2351 0.1350 0.049 Uiso 1 1 calc R . .
C28 C 0.10088(6) -0.23520(14) 0.02701(10) 0.0525(5) Uani 1 1 d . . .
H28A H 0.0873 -0.2940 0.0219 0.079 Uiso 1 1 calc R . .
H28B H 0.1291 -0.2389 0.0251 0.079 Uiso 1 1 calc R . .
H28C H 0.0750 -0.1976 -0.0108 0.079 Uiso 1 1 calc R . .
C29 C 0.23026(4) 0.01028(9) 0.19195(7) 0.0218(3) Uani 1 1 d . . .
H29A H 0.2501 0.0648 0.2117 0.026 Uiso 1 1 calc R . .
H29B H 0.2170 0.0073 0.1424 0.026 Uiso 1 1 calc R . .
C30 C 0.26482(4) -0.06776(10) 0.23025(7) 0.0230(3) Uani 1 1 d . . .
H30A H 0.2702 -0.0769 0.2751 0.028 Uiso 1 1 calc R . .
H30B H 0.2497 -0.1215 0.2019 0.028 Uiso 1 1 calc R . .
C31 C 0.31435(5) -0.04934(10) 0.24330(8) 0.0262(3) Uani 1 1 d . . .
H31A H 0.3081 -0.0306 0.1992 0.031 Uiso 1 1 calc R . .
H31B H 0.3314 -0.0007 0.2771 0.031 Uiso 1 1 calc R . .
C32 C 0.34800(6) -0.12935(12) 0.27129(10) 0.0395(4) Uani 1 1 d . . .
H32A H 0.3794 -0.1149 0.2790 0.059 Uiso 1 1 calc R . .
H32B H 0.3315 -0.1773 0.2375 0.059 Uiso 1 1 calc R . .
H32C H 0.3548 -0.1475 0.3154 0.059 Uiso 1 1 calc R . .
N3 N 0.5000 0.48182(11) 0.2500 0.0187(3) Uani 1 2 d S . .
C33 C 0.47375(4) 0.42508(9) 0.27088(7) 0.0220(3) Uani 1 1 d . . .
H33A H 0.4463 0.3933 0.2291 0.026 Uiso 1 1 calc R . .
H33B H 0.4586 0.4640 0.2864 0.026 Uiso 1 1 calc R . .
C34 C 0.50660(5) 0.35778(10) 0.32858(7) 0.0236(3) Uani 1 1 d . . .
H34A H 0.5021 0.2994 0.3075 0.028 Uiso 1 1 calc R . .
H34B H 0.5420 0.3746 0.3545 0.028 Uiso 1 1 calc R . .
C35 C 0.49293(5) 0.35318(11) 0.37869(8) 0.0307(3) Uani 1 1 d . . .
H35A H 0.4564 0.3473 0.3515 0.037 Uiso 1 1 calc R . .
H35B H 0.5083 0.3003 0.4081 0.037 Uiso 1 1 calc R . .
C36 C 0.50986(6) 0.43329(12) 0.42533(9) 0.0416(4) Uani 1 1 d . . .
H36A H 0.5002 0.4270 0.4563 0.062 Uiso 1 1 calc R . .
H36B H 0.4942 0.4858 0.3965 0.062 Uiso 1 1 calc R . .
H36C H 0.5461 0.4388 0.4532 0.062 Uiso 1 1 calc R . .
C37 C 0.46079(4) 0.53797(9) 0.18818(7) 0.0204(3) Uani 1 1 d . . .
H37A H 0.4771 0.5699 0.1709 0.024 Uiso 1 1 calc R . .
H37B H 0.4356 0.4985 0.1504 0.024 Uiso 1 1 calc R . .
C38 C 0.43391(4) 0.60441(9) 0.20202(7) 0.0224(3) Uani 1 1 d . . .
H38A H 0.4578 0.6489 0.2357 0.027 Uiso 1 1 calc R . .
H38B H 0.4193 0.5745 0.2225 0.027 Uiso 1 1 calc R . .
C39 C 0.39271(5) 0.64900(9) 0.13385(7) 0.0239(3) Uani 1 1 d . . .
H39A H 0.4077 0.6813 0.1149 0.029 Uiso 1 1 calc R . .
H39B H 0.3701 0.6038 0.0994 0.029 Uiso 1 1 calc R . .
C40 C 0.36282(5) 0.71236(11) 0.14440(9) 0.0342(4) Uani 1 1 d . . .
H40A H 0.3368 0.7398 0.0998 0.051 Uiso 1 1 calc R . .
H40B H 0.3850 0.7578 0.1778 0.051 Uiso 1 1 calc R . .
H40C H 0.3474 0.6804 0.1623 0.051 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
OC1 I1 OC1 180.00(7) . 7 ?
OC1 I1 OC2 87.25(4) . . ?
OC1 I1 OC2 92.75(4) 7 . ?
OC1 I1 OC2 92.75(4) . 7 ?
OC1 I1 OC2 87.25(4) 7 7 ?
OC2 I1 OC2 180.00(6) . 7 ?
OC1 I1 OC3 87.11(4) . 7 ?
OC1 I1 OC3 92.89(4) 7 7 ?
OC2 I1 OC3 93.32(4) . 7 ?
OC2 I1 OC3 86.68(4) 7 7 ?
OC1 I1 OC3 92.89(4) . . ?
OC1 I1 OC3 87.11(4) 7 . ?
OC2 I1 OC3 86.68(4) . . ?
OC2 I1 OC3 93.32(4) 7 . ?
OC3 I1 OC3 180.0 7 . ?
OT2 Mo1 OT1 105.49(5) . . ?
OT2 Mo1 OB1 97.43(4) . . ?
OT1 Mo1 OB1 100.24(4) . . ?
OT2 Mo1 OB3 100.27(4) . 7 ?
OT1 Mo1 OB3 96.93(4) . 7 ?
OB1 Mo1 OB3 151.01(4) . 7 ?
OT2 Mo1 OC3 98.10(4) . 7 ?
OT1 Mo1 OC3 155.84(4) . 7 ?
OB1 Mo1 OC3 81.52(3) . 7 ?
OB3 Mo1 OC3 73.41(3) 7 7 ?
OT2 Mo1 OC1 163.74(4) . . ?
OT1 Mo1 OC1 89.51(4) . . ?
OB1 Mo1 OC1 73.26(3) . . ?
OB3 Mo1 OC1 83.76(3) 7 . ?
OC3 Mo1 OC1 67.75(3) 7 . ?
OT4 Mo2 OT3 105.75(5) . . ?
OT4 Mo2 OB1 98.10(4) . . ?
OT3 Mo2 OB1 100.03(4) . . ?
OT4 Mo2 OB2 101.22(4) . . ?
OT3 Mo2 OB2 96.77(4) . . ?
OB1 Mo2 OB2 149.83(4) . . ?
OT4 Mo2 OC2 95.24(4) . . ?
OT3 Mo2 OC2 158.30(4) . . ?
OB1 Mo2 OC2 82.06(3) . . ?
OB2 Mo2 OC2 73.33(3) . . ?
OT4 Mo2 OC1 161.00(4) . . ?
OT3 Mo2 OC1 92.46(4) . . ?
OB1 Mo2 OC1 72.90(3) . . ?
OB2 Mo2 OC1 81.55(3) . . ?
OC2 Mo2 OC1 67.32(3) . . ?
OT6 Mo3 OT5 105.22(5) . . ?
OT6 Mo3 OB2 100.00(4) . . ?
OT5 Mo3 OB2 97.29(4) . . ?
OT6 Mo3 OB3 96.91(4) . . ?
OT5 Mo3 OB3 100.14(4) . . ?
OB2 Mo3 OB3 151.55(4) . . ?
OT6 Mo3 OC3 160.27(4) . . ?
OT5 Mo3 OC3 93.44(4) . . ?
OB2 Mo3 OC3 83.60(3) . . ?
OB3 Mo3 OC3 73.10(3) . . ?
OT6 Mo3 OC2 94.87(4) . . ?
OT5 Mo3 OC2 159.07(4) . . ?
OB2 Mo3 OC2 73.05(3) . . ?
OB3 Mo3 OC2 82.90(3) . . ?
OC3 Mo3 OC2 67.43(3) . . ?
I1 OC1 Mo1 102.17(4) . . ?
I1 OC1 Mo2 102.13(3) . . ?
Mo1 OC1 Mo2 89.32(3) . . ?
I1 OC2 Mo2 103.28(3) . . ?
I1 OC2 Mo3 102.83(4) . . ?
Mo2 OC2 Mo3 90.28(3) . . ?
I1 OC3 Mo1 102.97(4) . 7 ?
I1 OC3 Mo3 103.05(4) . . ?
Mo1 OC3 Mo3 91.05(3) 7 . ?
Mo2 OB1 Mo1 119.06(5) . . ?
Mo3 OB2 Mo2 118.34(5) . . ?
Mo3 OB3 Mo1 118.18(4) . 7 ?
C13 N1 C9 108.66(10) . . ?
C13 N1 C1 111.93(10) . . ?
C9 N1 C1 113.41(10) . . ?
C13 N1 C5 111.07(10) . . ?
C9 N1 C5 107.56(10) . . ?
C1 N1 C5 104.09(9) . . ?
C2 C1 N1 118.42(11) . . ?
C2 C1 H1A 107.7 . . ?
N1 C1 H1A 107.7 . . ?
C2 C1 H1B 107.7 . . ?
N1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
C1 C2 C3 109.49(11) . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 112.45(12) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 117.11(10) . . ?
C6 C5 H5A 108.0 . . ?
N1 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
N1 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C7 108.97(11) . . ?
C5 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C6 114.52(14) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 117.91(11) . . ?
N1 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
N1 C9 H9B 107.8 . . ?
C10 C9 H9B 107.8 . . ?
H9A C9 H9B 107.2 . . ?
C11 C10 C9 110.83(12) . . ?
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 . . ?
C12 C11 C10 111.86(13) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 116.43(10) . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 110.00(11) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 113.46(12) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 N2 C17 111.34(10) . . ?
C25 N2 C21 107.22(10) . . ?
C17 N2 C21 110.57(11) . . ?
C25 N2 C29 110.90(11) . . ?
C17 N2 C29 107.02(10) . . ?
C21 N2 C29 109.82(10) . . ?
N2 C17 C18 114.43(11) . . ?
N2 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 109.34(12) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 C20 112.28(13) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 114.80(11) . . ?
N2 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 110.63(13) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.41(14) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 113.98(12) . . ?
N2 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N2 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 110.57(14) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.16(16) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 114.98(11) . . ?
N2 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
N2 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 108.76(11) . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 111.93(13) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 N3 C33 110.59(15) . 2_655 ?
C33 N3 C37 109.36(7) . 2_655 ?
C33 N3 C37 107.97(7) 2_655 2_655 ?
C33 N3 C37 107.97(7) . . ?
C33 N3 C37 109.36(7) 2_655 . ?
C37 N3 C37 111.60(14) 2_655 . ?
N3 C33 C34 115.73(9) . . ?
N3 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
N3 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 110.44(11) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 112.84(13) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 116.13(10) . . ?
C38 C37 H37A 108.3 . . ?
N3 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
N3 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C39 109.67(11) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 111.58(12) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 OC1 1.8833(8) . ?
I1 OC1 1.8833(8) 7 ?
I1 OC2 1.8888(8) . ?
I1 OC2 1.8888(8) 7 ?
I1 OC3 1.8919(8) 7 ?
I1 OC3 1.8919(8) . ?
Mo1 OT2 1.7125(10) . ?
Mo1 OT1 1.7132(9) . ?
Mo1 OB1 1.9238(8) . ?
Mo1 OB3 1.9351(9) 7 ?
Mo1 OC3 2.3186(8) 7 ?
Mo1 OC1 2.3478(8) . ?
Mo2 OT4 1.7142(9) . ?
Mo2 OT3 1.7145(9) . ?
Mo2 OB1 1.9202(9) . ?
Mo2 OB2 1.9280(9) . ?
Mo2 OC2 2.3295(8) . ?
Mo2 OC1 2.3655(8) . ?
Mo3 OT6 1.7102(9) . ?
Mo3 OT5 1.7141(10) . ?
Mo3 OB2 1.9278(8) . ?
Mo3 OB3 1.9336(9) . ?
Mo3 OC3 2.3329(8) . ?
Mo3 OC2 2.3415(9) . ?
OC3 Mo1 2.3186(8) 7 ?
OB3 Mo1 1.9351(9) 7 ?
N1 C13 1.5115(16) . ?
N1 C9 1.5198(17) . ?
N1 C1 1.5283(15) . ?
N1 C5 1.5339(17) . ?
C1 C2 1.5149(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.5292(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5176(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5255(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5206(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5181(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5360(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5244(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C25 1.5125(18) . ?
N2 C17 1.5167(16) . ?
N2 C21 1.5190(18) . ?
N2 C29 1.5206(16) . ?
C17 C18 1.5222(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.523(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.517(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.508(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5259(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5233(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.519(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N3 C33 1.5204(16) . ?
N3 C33 1.5204(16) 2_655 ?
N3 C37 1.5243(15) 2_655 ?
N3 C37 1.5243(15) . ?
C33 C34 1.5345(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.5219(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.5284(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.521(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
