#------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100999.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_1100999
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full               'Chemistry Letters'
_chemical_formula_sum            'C32 Mo36 N8 O156'
_chemical_formula_weight         6446.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.772(5)
_cell_angle_beta                 67.794(4)
_cell_angle_gamma                79.160(6)
_cell_formula_units_Z            1
_cell_length_a                   15.425(4)
_cell_length_b                   17.603(5)
_cell_length_c                   18.426(5)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.283
_cell_volume                     4188(2)
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1380
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23242
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_correction_T_min  0.0860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         16085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1373P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                9363
_reflns_number_total             16085
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mo11 Mo 0.70539(10) 0.85597(9) 0.03239(9) 0.0143(3) Uani 1 1 d . . .
Mo12 Mo 0.46701(10) 0.84979(9) 0.22464(9) 0.0147(3) Uani 1 1 d . . .
Mo13 Mo 0.53872(11) 0.77672(10) 0.42319(9) 0.0181(3) Uani 1 1 d . . .
Mo14 Mo 0.80948(11) 0.78998(10) 0.35181(9) 0.0184(3) Uani 1 1 d . . .
Mo15 Mo 0.90356(11) 0.77535(10) 0.13348(9) 0.0182(3) Uani 1 1 d . . .
Mo16 Mo 0.68364(10) 0.83488(9) 0.22411(9) 0.0149(3) Uani 1 1 d . . .
Mo17 Mo 0.96010(10) 0.80567(9) -0.09090(9) 0.0165(3) Uani 1 1 d . . .
Mo18 Mo 0.28589(10) 0.78757(9) 0.45571(9) 0.0165(3) Uani 1 1 d . . .
Mo21 Mo 0.62712(10) 0.71609(9) 0.00287(9) 0.0136(3) Uani 1 1 d . . .
Mo22 Mo 0.38849(10) 0.71113(9) 0.19549(9) 0.0144(3) Uani 1 1 d . . .
Mo23 Mo 0.37500(11) 0.48384(9) 0.35926(9) 0.0171(3) Uani 1 1 d . . .
Mo24 Mo 0.56150(10) 0.34330(9) 0.26104(9) 0.0155(3) Uani 1 1 d . . .
Mo25 Mo 0.74328(10) 0.49269(9) 0.07089(9) 0.0160(3) Uani 1 1 d . . .
Mo26 Mo 0.52159(10) 0.55004(9) 0.16144(9) 0.0132(3) Uani 1 1 d . . .
Mo27 Mo 0.87888(10) 0.66323(9) -0.12425(9) 0.0166(3) Uani 1 1 d . . .
Mo28 Mo 0.20491(11) 0.64071(9) 0.42764(9) 0.0176(3) Uani 1 1 d . . .
Mo31 Mo 0.61093(10) 0.67622(9) 0.20811(8) 0.0120(3) Uani 1 1 d . . .
Mo41 Mo 0.33694(11) 0.24878(9) 0.42265(9) 0.0176(3) Uani 1 1 d . . .
O101 O 0.6090(8) 0.8236(7) 0.1574(7) 0.021(3) Uiso 1 1 d . . .
O201 O 0.5243(7) 0.6794(6) 0.1257(7) 0.013(2) Uani 1 1 d . . .
O102 O 0.5476(7) 0.8236(6) 0.2951(7) 0.013(2) Uiso 1 1 d . . .
O202 O 0.4113(8) 0.5884(7) 0.2438(7) 0.018(3) Uiso 1 1 d . . .
O103 O 0.6728(8) 0.8060(7) 0.3430(6) 0.015(2) Uani 1 1 d . . .
O203 O 0.4690(8) 0.4508(7) 0.2639(7) 0.017(3) Uiso 1 1 d . . .
O104 O 0.8086(8) 0.7947(7) 0.2373(6) 0.016(3) Uani 1 1 d . . .
O204 O 0.6183(8) 0.4521(7) 0.1614(7) 0.019(3) Uani 1 1 d . . .
O105 O 0.7742(8) 0.8309(7) 0.1124(7) 0.019(3) Uiso 1 1 d . . .
O205 O 0.6376(8) 0.5930(7) 0.0631(7) 0.016(2) Uiso 1 1 d . . .
O106 O 0.8091(8) 0.8445(7) -0.0440(7) 0.018(3) Uani 1 1 d . . .
O206 O 0.7372(8) 0.7157(7) -0.0723(7) 0.016(2) Uani 1 1 d . . .
O107 O 0.9509(8) 0.8066(8) 0.0158(7) 0.025(3) Uani 1 1 d . . .
O207 O 0.8163(8) 0.5633(8) -0.0382(8) 0.024(3) Uani 1 1 d . . .
O108 O 0.3672(8) 0.8340(7) 0.3151(7) 0.019(3) Uani 1 1 d . . .
O208 O 0.2921(8) 0.7042(7) 0.2858(7) 0.021(3) Uani 1 1 d . . .
O109 O 0.4124(9) 0.7943(8) 0.4531(8) 0.029(3) Uani 1 1 d . . .
O209 O 0.2737(8) 0.5460(8) 0.4005(8) 0.024(3) Uani 1 1 d . . .
O111 O 0.6855(9) 0.9597(6) 0.0042(7) 0.022(3) Uani 1 1 d . . .
O211 O 0.5506(9) 0.7244(7) -0.0458(8) 0.024(3) Uani 1 1 d . . .
O012 O 0.6929(8) 0.7122(7) 0.0969(7) 0.014(2) Uani 1 1 d . . .
O013 O 0.6162(9) 0.8281(7) -0.0014(7) 0.021(3) Uani 1 1 d . . .
O121 O 0.4772(8) 0.9548(8) 0.1714(8) 0.024(3) Uani 1 1 d . . .
O221 O 0.3441(9) 0.7178(8) 0.1237(8) 0.028(3) Uani 1 1 d . . .
O022 O 0.4879(8) 0.7057(7) 0.2617(7) 0.015(2) Uani 1 1 d . . .
O023 O 0.4234(7) 0.8227(6) 0.1526(7) 0.015(2) Uani 1 1 d . . .
O131 O 0.5318(9) 0.9218(8) 0.3830(8) 0.028(3) Uani 1 1 d . . .
O231 O 0.2691(9) 0.4783(8) 0.2931(7) 0.029(3) Uani 1 1 d . . .
O132 O 0.5512(9) 0.6719(9) 0.4361(8) 0.033(3) Uani 1 1 d . . .
O232 O 0.4498(9) 0.4980(8) 0.3992(7) 0.028(3) Uani 1 1 d . . .
O133 O 0.5671(9) 0.7736(9) 0.5063(9) 0.035(3) Uani 1 1 d . . .
O233 O 0.3437(8) 0.3772(7) 0.4221(7) 0.020(3) Uani 1 1 d . . .
O141 O 0.8276(11) 0.8932(8) 0.3187(8) 0.038(4) Uani 1 1 d . . .
O241 O 0.4989(10) 0.3566(8) 0.1571(8) 0.033(3) Uani 1 1 d . . .
O142 O 0.7617(9) 0.6450(8) 0.3932(8) 0.027(3) Uani 1 1 d . . .
O242 O 0.6079(8) 0.3474(9) 0.3287(9) 0.032(3) Uani 1 1 d . . .
O143 O 0.9197(10) 0.7452(9) 0.3371(8) 0.034(3) Uani 1 1 d . . .
O243 O 0.6402(9) 0.2799(7) 0.2183(7) 0.020(3) Uani 1 1 d . . .
O144 O 0.7539(8) 0.7597(8) 0.4670(8) 0.026(3) Uani 1 1 d . . .
O244 O 0.4585(7) 0.2794(6) 0.3307(7) 0.012(2) Uiso 1 1 d . . .
O151 O 0.9143(9) 0.9205(8) 0.0942(8) 0.030(3) Uani 1 1 d . . .
O251 O 0.6661(9) 0.4744(9) -0.0083(8) 0.036(4) Uani 1 1 d . . .
O152 O 0.8771(9) 0.6749(8) 0.1657(8) 0.032(3) Uani 1 1 d . . .
O252 O 0.7881(8) 0.5167(7) 0.1279(7) 0.020(3) Uiso 1 1 d . . .
O153 O 1.0000(10) 0.7695(9) 0.1589(8) 0.035(3) Uani 1 1 d . . .
O253 O 0.7904(8) 0.3948(7) 0.0785(9) 0.029(3) Uani 1 1 d . . .
O161 O 0.6839(9) 0.9396(7) 0.1902(8) 0.024(3) Uani 1 1 d . . .
O261 O 0.4631(8) 0.5473(7) 0.1037(7) 0.019(3) Uiso 1 1 d . . .
O162 O 0.6714(8) 0.6907(7) 0.2635(7) 0.015(2) Uiso 1 1 d . . .
O262 O 0.6035(8) 0.5699(7) 0.2378(7) 0.019(3) Uani 1 1 d . . .
O171 O 0.9912(9) 0.9058(7) -0.1575(7) 0.025(3) Uani 1 1 d . . .
O271 O 0.8517(8) 0.6727(7) -0.2108(7) 0.020(3) Uani 1 1 d . . .
O072 O 0.8846(8) 0.6734(6) 0.0017(7) 0.016(3) Uani 1 1 d . . .
O173 O 1.0609(8) 0.7475(7) -0.1039(7) 0.024(3) Uani 1 1 d . . .
O273 O 0.9911(8) 0.6178(8) -0.1397(7) 0.023(3) Uani 1 1 d . . .
O074 O 0.9102(8) 0.7738(7) -0.1550(7) 0.022(3) Uani 1 1 d . . .
O181 O 0.2400(8) 0.8864(7) 0.4489(7) 0.020(3) Uani 1 1 d . . .
O281 O 0.1099(9) 0.6486(8) 0.4001(9) 0.029(3) Uani 1 1 d . . .
O082 O 0.3548(8) 0.6581(7) 0.4342(7) 0.017(3) Uani 1 1 d . . .
O183 O 0.2480(8) 0.7255(7) 0.5625(7) 0.023(3) Uani 1 1 d . . .
O283 O 0.1656(10) 0.5885(8) 0.5365(8) 0.033(3) Uani 1 1 d . . .
O084 O 0.2068(8) 0.7522(7) 0.4183(7) 0.020(3) Uani 1 1 d . . .
O411 O 0.2662(9) 0.2950(8) 0.3612(7) 0.024(3) Uani 1 1 d . . .
O413 O 0.3421(9) 0.1447(8) 0.4406(8) 0.030(3) Uani 1 1 d . . .
O01W O 0.9188(10) 0.0163(9) 0.9324(9) 0.038(4) Uani 1 1 d . . .
O02W O 0.3200(9) 0.4069(7) 0.1714(8) 0.027(3) Uani 1 1 d . . .
O03W O 0.0137(10) 0.5649(9) 0.0534(9) 0.039(4) Uani 1 1 d . . .
O04W O 0.3691(10) 0.5600(9) 0.5823(9) 0.042(4) Uani 1 1 d . . .
O05W O 0.1647(11) 0.5636(10) 0.7110(10) 0.053(4) Uani 1 1 d . . .
O06W O 0.2145(12) 0.8622(10) 0.0546(10) 0.055(5) Uani 1 1 d . . .
O07W O 0.5873(12) 0.1107(8) 0.0359(10) 0.051(4) Uani 1 1 d . . .
O08W O 0.9191(12) 0.5530(10) 0.5837(11) 0.057(5) Uani 1 1 d . . .
O09W O 0.0375(14) 0.5527(11) 0.2083(13) 0.075(6) Uani 1 1 d . . .
O10W O 0.6494(16) 0.3148(12) 0.0225(12) 0.080(7) Uani 1 1 d . . .
O11W O 0.3633(14) 0.9752(11) 0.4726(14) 0.086(7) Uani 1 1 d . . .
O12W O 0.1726(15) 0.9437(11) 0.8317(13) 0.080(6) Uani 1 1 d . . .
O13W O 0.1848(16) 0.6203(13) 0.2031(17) 0.103(8) Uani 1 1 d . . .
O14W O 0.801(2) 0.2150(17) 0.048(2) 0.137(12) Uani 1 1 d . . .
N100 N 0.8199(12) 1.2851(10) 0.2548(10) 0.031(4) Uani 1 1 d . . .
C101 C 0.8064(14) 1.1902(13) 0.2938(12) 0.034(5) Uani 1 1 d . . .
C102 C 0.8770(13) 1.1435(11) 0.3403(12) 0.029(4) Uani 1 1 d . . .
C103 C 0.8632(15) 1.0496(12) 0.3753(11) 0.034(5) Uani 1 1 d . . .
C104 C 0.9180(14) 0.9977(13) 0.4346(12) 0.034(5) Uani 1 1 d . . .
C105 C 0.9074(17) 0.9076(13) 0.4678(14) 0.041(6) Uani 1 1 d . . .
C106 C 0.9707(16) 0.8519(13) 0.5259(15) 0.043(6) Uani 1 1 d . . .
C107 C 0.9545(14) 0.7594(13) 0.5639(13) 0.036(5) Uani 1 1 d . . .
C108 C 1.0192(15) 0.7115(12) 0.6154(11) 0.031(5) Uani 1 1 d . . .
N109 N 0.9982(12) 0.6182(9) 0.6648(10) 0.030(4) Uani 1 1 d . . .
N200 N 0.8818(14) 1.2126(13) 0.7677(13) 0.058(6) Uani 1 1 d . . .
C201 C 0.9061(14) 1.1441(14) 0.7320(13) 0.035(5) Uani 1 1 d . . .
C202 C 0.8209(15) 1.0908(15) 0.7659(13) 0.045(6) Uani 1 1 d . . .
C203 C 0.8428(15) 1.0268(12) 0.7262(12) 0.033(5) Uani 1 1 d . . .
C204 C 0.7628(17) 0.9690(13) 0.7578(14) 0.039(5) Uani 1 1 d . . .
C205 C 0.7840(19) 0.9149(14) 0.7056(14) 0.047(6) Uani 1 1 d . . .
C206 C 0.700(2) 0.862(2) 0.734(2) 0.097(13) Uani 1 1 d . . .
C207 C 0.608(2) 0.891(2) 0.7566(19) 0.078(10) Uani 1 1 d . . .
C208 C 0.533(3) 0.851(3) 0.762(2) 0.109(15) Uani 1 1 d . . .
N209 N 0.4424(19) 0.853(3) 0.814(2) 0.159(19) Uani 1 1 d . . .
