#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:07:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180061 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050708.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_7050708
loop_
_publ_author_name
'Gibson, Vernon C.'
'Redshaw, Carl'
'Elsegood, Mark R. J.'
_publ_section_title
;
 A novel ligand family based on bulky metallocalix[4 and 8]arene
 substituentsFirst presented at the 221st ACS National Meeting, San
 Diego, 1--5th April 2001.
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16
_journal_paper_doi               10.1039/b108088c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C128 H150 Mo2 N10 O8'
_chemical_formula_weight         2148.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   'geom except H2A&B coords freely refined'
_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            3
_cell_length_a                   16.7686(15)
_cell_length_b                   16.7686(15)
_cell_length_c                   34.515(3)
_cell_measurement_reflns_used    16261
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.77
_cell_volume                     8404.9(13)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            44602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.00122(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         19554
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                13334
_reflns_number_total             19554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108088c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P32
_cod_database_code               7050708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.81994(4) 0.12487(4) 0.166749(17) 0.01979(16) Uani 1 d . . .
Mo2 Mo 0.60594(4) 0.04920(4) 0.122759(18) 0.01942(16) Uani 1 d . . .
N1 N 0.9270(4) 0.2218(4) 0.15932(16) 0.0197(14) Uani 1 d . . .
C1 C 1.0132(5) 0.2988(5) 0.1547(2) 0.0199(17) Uani 1 d . . .
C2 C 1.0490(6) 0.3601(6) 0.1859(3) 0.036(2) Uani 1 d . . .
H2 H 1.0137 0.3478 0.2089 0.044 Uiso 1 calc R . .
C3 C 1.1342(6) 0.4376(6) 0.1838(3) 0.046(2) Uani 1 d . . .
H3 H 1.1583 0.4798 0.2048 0.055 Uiso 1 calc R . .
C4 C 1.1841(6) 0.4522(6) 0.1496(3) 0.043(2) Uani 1 d . . .
H4 H 1.2435 0.5052 0.1476 0.051 Uiso 1 calc R . .
C5 C 1.1507(6) 0.3929(6) 0.1189(3) 0.043(2) Uani 1 d . . .
H5 H 1.1862 0.4060 0.0959 0.052 Uiso 1 calc R . .
C6 C 1.0640(5) 0.3125(5) 0.1212(2) 0.0270(19) Uani 1 d . . .
C7 C 1.0326(5) 0.2468(5) 0.0872(2) 0.030(2) Uani 1 d . . .
H7A H 1.0348 0.2805 0.0633 0.036 Uiso 1 calc R . .
H7B H 0.9680 0.1977 0.0914 0.036 Uiso 1 calc R . .
C8 C 1.0936(5) 0.2024(6) 0.0818(2) 0.034(2) Uani 1 d . . .
H8A H 1.1589 0.2510 0.0846 0.041 Uiso 1 calc R . .
H8B H 1.0794 0.1572 0.1029 0.041 Uiso 1 calc R . .
C9 C 1.0823(6) 0.1547(6) 0.0438(2) 0.035(2) Uani 1 d . . .
C10 C 1.1540(7) 0.1942(7) 0.0164(2) 0.045(2) Uani 1 d . . .
H10 H 1.2081 0.2505 0.0225 0.055 Uiso 1 calc R . .
C11 C 1.1481(7) 0.1542(7) -0.0183(3) 0.053(3) Uani 1 d . . .
H11 H 1.1982 0.1813 -0.0360 0.063 Uiso 1 calc R . .
C12 C 1.0678(7) 0.0728(7) -0.0279(3) 0.050(3) Uani 1 d . . .
H12 H 1.0631 0.0452 -0.0524 0.060 Uiso 1 calc R . .
C13 C 0.9945(6) 0.0313(6) -0.0020(3) 0.044(2) Uani 1 d . . .
H13 H 0.9397 -0.0237 -0.0089 0.052 Uiso 1 calc R . .
C14 C 1.0028(6) 0.0721(6) 0.0342(2) 0.038(2) Uani 1 d . . .
N2 N 0.9335(5) 0.0268(6) 0.0607(2) 0.050(2) Uani 1 d D . .
H2A H 0.933(6) 0.058(6) 0.086(2) 0.060 Uiso 1 d D . .
H2B H 0.897(5) -0.025(5) 0.042(2) 0.060 Uiso 1 d D . .
N3 N 0.5044(4) -0.0546(4) 0.12630(17) 0.0258(16) Uani 1 d . . .
C15 C 0.4222(5) -0.1386(5) 0.1301(2) 0.0264(19) Uani 1 d . . .
C16 C 0.3528(5) -0.1363(5) 0.1523(2) 0.0287(19) Uani 1 d . . .
H16 H 0.3634 -0.0801 0.1636 0.034 Uiso 1 calc R . .
C17 C 0.2696(6) -0.2161(6) 0.1577(3) 0.042(2) Uani 1 d . . .
H17 H 0.2229 -0.2162 0.1733 0.051 Uiso 1 calc R . .
C18 C 0.2558(5) -0.2947(6) 0.1401(2) 0.040(2) Uani 1 d . . .
H18 H 0.1979 -0.3493 0.1431 0.048 Uiso 1 calc R . .
C19 C 0.3234(5) -0.2981(6) 0.1178(2) 0.038(2) Uani 1 d . . .
H19 H 0.3117 -0.3549 0.1068 0.046 Uiso 1 calc R . .
C20 C 0.4072(6) -0.2196(5) 0.1117(2) 0.030(2) Uani 1 d . . .
C21 C 0.4810(6) -0.2218(6) 0.0881(3) 0.050(3) Uani 1 d . . .
H21A H 0.5302 -0.1569 0.0849 0.060 Uiso 1 calc R . .
H21B H 0.5071 -0.2515 0.1046 0.060 Uiso 1 calc R . .
C22 C 0.4677(8) -0.2609(10) 0.0532(5) 0.167(9) Uani 1 d . . .
H22A H 0.5261 -0.2583 0.0461 0.200 Uiso 1 calc R . .
H22B H 0.4600 -0.2197 0.0349 0.200 Uiso 1 calc R . .
C23 C 0.3907(9) -0.3588(11) 0.0439(4) 0.095(5) Uani 1 d . . .
C24 C 0.3167(10) -0.3679(10) 0.0248(4) 0.098(5) Uani 1 d . . .
H24 H 0.3128 -0.3144 0.0194 0.117 Uiso 1 calc R . .
C25 C 0.2457(9) -0.4533(10) 0.0127(3) 0.083(4) Uani 1 d . . .
H25 H 0.1948 -0.4583 -0.0015 0.100 Uiso 1 calc R . .
C26 C 0.2512(9) -0.5293(9) 0.0217(3) 0.081(4) Uani 1 d . . .
H26 H 0.2033 -0.5880 0.0136 0.097 Uiso 1 calc R . .
C27 C 0.3227(8) -0.5242(9) 0.0419(3) 0.075(4) Uani 1 d . . .
H27 H 0.3225 -0.5791 0.0490 0.089 Uiso 1 calc R . .
C28 C 0.3953(8) -0.4406(11) 0.0523(3) 0.084(4) Uani 1 d . . .
N4 N 0.4718(8) -0.4366(10) 0.0720(3) 0.137(5) Uani 1 d . . .
O1 O 0.7539(3) 0.1620(3) 0.12563(12) 0.0171(11) Uani 1 d . . .
O2 O 0.7738(3) 0.1747(3) 0.20519(13) 0.0217(12) Uani 1 d . . .
O3 O 0.8542(3) 0.0777(3) 0.21120(14) 0.0230(12) Uani 1 d . . .
O4 O 0.8445(3) 0.0389(3) 0.13774(14) 0.0230(12) Uani 1 d . . .
O5 O 0.6759(3) 0.0111(3) 0.16072(13) 0.0191(11) Uani 1 d . . .
O6 O 0.5894(3) 0.1114(3) 0.16679(13) 0.0217(12) Uani 1 d . . .
O7 O 0.5556(3) 0.1119(3) 0.09295(13) 0.0200(11) Uani 1 d . . .
O8 O 0.6430(3) 0.0300(3) 0.07144(12) 0.0199(11) Uani 1 d . . .
C29 C 0.8002(5) 0.2483(4) 0.1085(2) 0.0159(16) Uani 1 d . . .
C30 C 0.8370(5) 0.2576(5) 0.0722(2) 0.0214(18) Uani 1 d . . .
C31 C 0.8884(5) 0.3454(5) 0.0556(2) 0.0232(17) Uani 1 d . . .
H31 H 0.9132 0.3510 0.0304 0.028 Uiso 1 calc R . .
C32 C 0.9040(5) 0.4240(5) 0.0750(2) 0.0294(19) Uani 1 d . . .
C33 C 0.8637(5) 0.4121(5) 0.1113(2) 0.0267(19) Uani 1 d . . .
H33 H 0.8724 0.4650 0.1250 0.032 Uiso 1 calc R . .
C34 C 0.8112(5) 0.3261(5) 0.1285(2) 0.0208(17) Uani 1 d . . .
C35 C 0.9633(6) 0.5201(5) 0.0577(3) 0.041(2) Uani 1 d . . .
C36 C 1.0484(7) 0.5730(7) 0.0814(3) 0.084(4) Uani 1 d . . .
H36A H 1.0315 0.5750 0.1084 0.126 Uiso 1 calc R . .
H36B H 1.0841 0.6359 0.0713 0.126 Uiso 1 calc R . .
H36C H 1.0856 0.5430 0.0800 0.126 Uiso 1 calc R . .
C37 C 0.9079(8) 0.5705(7) 0.0581(3) 0.082(4) Uani 1 d . . .
H37A H 0.8910 0.5754 0.0848 0.123 Uiso 1 calc R . .
H37B H 0.8519 0.5358 0.0425 0.123 Uiso 1 calc R . .
H37C H 0.9454 0.6322 0.0471 0.123 Uiso 1 calc R . .
C38 C 0.9907(8) 0.5178(6) 0.0165(3) 0.071(4) Uani 1 d . . .
H38A H 1.0253 0.5807 0.0064 0.107 Uiso 1 calc R . .
H38B H 0.9354 0.4819 0.0007 0.107 Uiso 1 calc R . .
H38C H 1.0293 0.4892 0.0155 0.107 Uiso 1 calc R . .
C39 C 0.7677(5) 0.3206(5) 0.1675(2) 0.0249(18) Uani 1 d . . .
H39A H 0.7117 0.2591 0.1696 0.030 Uiso 1 calc R . .
H39B H 0.7474 0.3668 0.1678 0.030 Uiso 1 calc R . .
C40 C 0.8205(5) 0.2597(5) 0.2219(2) 0.0214(17) Uani 1 d . . .
C41 C 0.8269(5) 0.3355(5) 0.2036(2) 0.0231(18) Uani 1 d . . .
C42 C 0.8822(5) 0.4211(6) 0.2184(2) 0.0281(19) Uani 1 d . . .
H42 H 0.8857 0.4728 0.2054 0.034 Uiso 1 calc R . .
C43 C 0.9353(6) 0.4355(5) 0.2528(2) 0.032(2) Uani 1 d . . .
C44 C 0.9235(5) 0.3576(5) 0.2723(2) 0.031(2) Uani 1 d . . .
H44 H 0.9552 0.3646 0.2960 0.037 Uiso 1 calc R . .
C45 C 0.8649(5) 0.2684(5) 0.2574(2) 0.0272(19) Uani 1 d . . .
C46 C 1.0062(7) 0.5341(6) 0.2670(3) 0.052(3) Uani 1 d . . .
C47 C 1.0564(8) 0.5968(7) 0.2333(4) 0.084(4) Uani 1 d . . .
H47A H 1.1067 0.6553 0.2430 0.127 Uiso 1 calc R . .
H47B H 1.0134 0.6082 0.2183 0.127 Uiso 1 calc R . .
H47C H 1.0815 0.5674 0.2166 0.127 Uiso 1 calc R . .
C48 C 0.9518(8) 0.5697(8) 0.2890(4) 0.106(5) Uani 1 d . . .
H48A H 0.9250 0.5323 0.3123 0.160 Uiso 1 calc R . .
H48B H 0.9025 0.5657 0.2725 0.160 Uiso 1 calc R . .
H48C H 0.9929 0.6340 0.2965 0.160 Uiso 1 calc R . .
C49 C 1.0794(7) 0.5311(7) 0.2916(3) 0.072(4) Uani 1 d . . .
H49A H 1.0532 0.5034 0.3167 0.108 Uiso 1 calc R . .
H49B H 1.1308 0.5939 0.2955 0.108 Uiso 1 calc R . .
H49C H 1.1017 0.4942 0.2784 0.108 Uiso 1 calc R . .
C50 C 0.8606(5) 0.1837(6) 0.2764(2) 0.031(2) Uani 1 d . . .
H50A H 0.8621 0.1904 0.3050 0.037 Uiso 1 calc R . .
H50B H 0.8020 0.1280 0.2693 0.037 Uiso 1 calc R . .
C51 C 0.9365(5) 0.1252(5) 0.2312(2) 0.0267(19) Uani 1 d . . .
C52 C 0.9405(5) 0.1727(5) 0.2636(2) 0.0274(18) Uani 1 d . . .
C53 C 1.0251(5) 0.2229(5) 0.2820(2) 0.0271(19) Uani 1 d . . .
H53 H 1.0282 0.2563 0.3048 0.032 Uiso 1 calc R . .
C54 C 1.1064(5) 0.2267(5) 0.2689(2) 0.0319(19) Uani 1 d . . .
C55 C 1.0975(5) 0.1770(5) 0.2359(2) 0.030(2) Uani 1 d . . .
H55 H 1.1511 0.1784 0.2260 0.036 Uiso 1 calc R . .
C56 C 1.0142(5) 0.1240(5) 0.2157(2) 0.0270(19) Uani 1 d . . .
C57 C 1.1997(6) 0.2890(6) 0.2883(2) 0.038(2) Uani 1 d . . .
C58 C 1.2202(7) 0.3862(7) 0.2871(4) 0.096(5) Uani 1 d . . .
H58A H 1.2841 0.4272 0.2952 0.144 Uiso 1 calc R . .
H58B H 1.1786 0.3937 0.3048 0.144 Uiso 1 calc R . .
H58C H 1.2114 0.4018 0.2607 0.144 Uiso 1 calc R . .
C59 C 1.2773(7) 0.2863(9) 0.2701(4) 0.102(5) Uani 1 d . . .
H59A H 1.2770 0.2966 0.2422 0.153 Uiso 1 calc R . .
H59B H 1.2717 0.2261 0.2747 0.153 Uiso 1 calc R . .
H59C H 1.3352 0.3346 0.2813 0.153 Uiso 1 calc R . .
C60 C 1.1940(7) 0.2653(8) 0.3312(3) 0.080(4) Uani 1 d . . .
H60A H 1.1853 0.2033 0.3342 0.119 Uiso 1 calc R . .
H60B H 1.1419 0.2674 0.3430 0.119 Uiso 1 calc R . .
H60C H 1.2512 0.3099 0.3442 0.119 Uiso 1 calc R . .
C61 C 1.0109(5) 0.0809(5) 0.1777(2) 0.0265(19) Uani 1 d . . .
H61A H 1.0699 0.0815 0.1743 0.032 Uiso 1 calc R . .
H61B H 1.0082 0.1210 0.1572 0.032 Uiso 1 calc R . .
C62 C 0.8536(5) -0.0325(5) 0.1514(2) 0.0227(18) Uani 1 d . . .
C63 C 0.9344(5) -0.0153(5) 0.1702(2) 0.0276(19) Uani 1 d . . .
C64 C 0.9421(5) -0.0908(6) 0.1822(2) 0.033(2) Uani 1 d . . .
H64 H 0.9970 -0.0791 0.1951 0.040 Uiso 1 calc R . .
C65 C 0.8744(6) -0.1817(6) 0.1764(2) 0.032(2) Uani 1 d . . .
C66 C 0.7949(6) -0.1941(5) 0.1588(2) 0.032(2) Uani 1 d . . .
H66 H 0.7461 -0.2554 0.1549 0.038 Uiso 1 calc R . .
C67 C 0.7816(5) -0.1231(5) 0.1465(2) 0.0256(18) Uani 1 d . . .
C68 C 0.8853(6) -0.2625(6) 0.1892(3) 0.0531(19) Uani 1 d DU . .
C69 C 0.8638(11) -0.3287(9) 0.1571(4) 0.061(3) Uani 0.705(8) d PDU A 1
H69A H 0.8720 -0.3797 0.1660 0.091 Uiso 0.705(8) calc PR A 1
H69B H 0.9052 -0.2976 0.1353 0.091 Uiso 0.705(8) calc PR A 1
H69C H 0.7999 -0.3527 0.1489 0.091 Uiso 0.705(8) calc PR A 1
C70 C 0.9822(8) -0.2299(8) 0.2059(4) 0.053(3) Uani 0.705(8) d PDU A 1
H70A H 0.9946 -0.1857 0.2269 0.080 Uiso 0.705(8) calc PR A 1
H70B H 1.0283 -0.2003 0.1854 0.080 Uiso 0.705(8) calc PR A 1
H70C H 0.9851 -0.2829 0.2161 0.080 Uiso 0.705(8) calc PR A 1
C71 C 0.8173(9) -0.3090(9) 0.2236(4) 0.060(3) Uani 0.705(8) d PDU A 1
H71A H 0.8331 -0.2644 0.2447 0.090 Uiso 0.705(8) calc PR A 1
H71B H 0.8219 -0.3618 0.2329 0.090 Uiso 0.705(8) calc PR A 1
H71C H 0.7542 -0.3301 0.2149 0.090 Uiso 0.705(8) calc PR A 1
C69A C 0.8013(15) -0.3584(13) 0.1799(9) 0.058(4) Uani 0.295(8) d PDU A 2
H69D H 0.7816 -0.3592 0.1531 0.086 Uiso 0.295(8) calc PR A 2
H69E H 0.7506 -0.3706 0.1975 0.086 Uiso 0.295(8) calc PR A 2
H69F H 0.8185 -0.4059 0.1832 0.086 Uiso 0.295(8) calc PR A 2
C70A C 0.9599(17) -0.2639(19) 0.1627(7) 0.054(3) Uani 0.295(8) d PDU A 2
H70D H 0.9425 -0.2656 0.1355 0.081 Uiso 0.295(8) calc PR A 2
H70E H 0.9646 -0.3186 0.1686 0.081 Uiso 0.295(8) calc PR A 2
H70F H 1.0194 -0.2084 0.1674 0.081 Uiso 0.295(8) calc PR A 2
C71A C 0.914(2) -0.258(2) 0.2308(5) 0.060(4) Uani 0.295(8) d PDU A 2
H71D H 0.9201 -0.3121 0.2367 0.090 Uiso 0.295(8) calc PR A 2
H71E H 0.8675 -0.2577 0.2478 0.090 Uiso 0.295(8) calc PR A 2
H71F H 0.9734 -0.2020 0.2350 0.090 Uiso 0.295(8) calc PR A 2
C72 C 0.6886(5) -0.1415(5) 0.1320(2) 0.030(2) Uani 1 d . . .
H72A H 0.6973 -0.0907 0.1147 0.036 Uiso 1 calc R . .
H72B H 0.6594 -0.1993 0.1168 0.036 Uiso 1 calc R . .
C73 C 0.6280(5) -0.0719(5) 0.1806(2) 0.0202(17) Uani 1 d . . .
C74 C 0.6262(5) -0.1498(5) 0.1649(2) 0.0214(17) Uani 1 d . . .
C75 C 0.5704(5) -0.2346(5) 0.1830(2) 0.031(2) Uani 1 d . . .
H75 H 0.5693 -0.2879 0.1730 0.037 Uiso 1 calc R . .
C76 C 0.5165(6) -0.2432(6) 0.2151(3) 0.038(2) Uani 1 d . . .
C77 C 0.5195(5) -0.1649(5) 0.2306(2) 0.0248(19) Uani 1 d . . .
H77 H 0.4830 -0.1701 0.2525 0.030 Uiso 1 calc R . .
C78 C 0.5760(5) -0.0787(5) 0.2137(2) 0.0225(18) Uani 1 d . . .
C79 C 0.4527(6) -0.3382(6) 0.2337(2) 0.053(2) Uani 1 d DU . .
C80 C 0.3554(9) -0.3503(11) 0.2371(5) 0.062(4) Uani 0.609(12) d PDU B 1
H80A H 0.3580 -0.3012 0.2534 0.093 Uiso 0.609(12) calc PR B 1
H80B H 0.3135 -0.4102 0.2488 0.093 Uiso 0.609(12) calc PR B 1
H80C H 0.3329 -0.3471 0.2113 0.093 Uiso 0.609(12) calc PR B 1
C81 C 0.4863(13) -0.3419(12) 0.2735(4) 0.076(5) Uani 0.609(12) d PDU B 1
H81A H 0.4930 -0.2896 0.2888 0.114 Uiso 0.609(12) calc PR B 1
H81B H 0.5460 -0.3390 0.2716 0.114 Uiso 0.609(12) calc PR B 1
H81C H 0.4418 -0.3995 0.2862 0.114 Uiso 0.609(12) calc PR B 1
C82 C 0.4410(14) -0.4190(10) 0.2097(5) 0.080(5) Uani 0.609(12) d PDU B 1
H82A H 0.4204 -0.4149 0.1836 0.120 Uiso 0.609(12) calc PR B 1
H82B H 0.3951 -0.4766 0.2219 0.120 Uiso 0.609(12) calc PR B 1
H82C H 0.5000 -0.4177 0.2081 0.120 Uiso 0.609(12) calc PR B 1
C80A C 0.4026(19) -0.3324(17) 0.2697(6) 0.080(6) Uani 0.391(12) d PDU B 2
H80D H 0.4477 -0.2895 0.2884 0.119 Uiso 0.391(12) calc PR B 2
H80E H 0.3675 -0.3935 0.2815 0.119 Uiso 0.391(12) calc PR B 2
H80F H 0.3604 -0.3104 0.2622 0.119 Uiso 0.391(12) calc PR B 2
C81A C 0.5169(14) -0.3705(16) 0.2499(8) 0.063(5) Uani 0.391(12) d PDU B 2
H81D H 0.5578 -0.3264 0.2694 0.095 Uiso 0.391(12) calc PR B 2
H81E H 0.5538 -0.3745 0.2288 0.095 Uiso 0.391(12) calc PR B 2
H81F H 0.4802 -0.4312 0.2619 0.095 Uiso 0.391(12) calc PR B 2
C82A C 0.3909(16) -0.4010(13) 0.2034(5) 0.051(5) Uani 0.391(12) d PDU B 2
H82D H 0.3516 -0.3777 0.1936 0.076 Uiso 0.391(12) calc PR B 2
H82E H 0.3524 -0.4625 0.2144 0.076 Uiso 0.391(12) calc PR B 2
H82F H 0.4279 -0.4043 0.1821 0.076 Uiso 0.391(12) calc PR B 2
C83 C 0.5799(5) 0.0065(5) 0.2328(2) 0.0235(18) Uani 1 d . . .
H83A H 0.5785 -0.0013 0.2613 0.028 Uiso 1 calc R . .
H83B H 0.6397 0.0613 0.2262 0.028 Uiso 1 calc R . .
C84 C 0.5135(5) 0.0804(5) 0.18987(19) 0.0204(17) Uani 1 d . . .
C85 C 0.5031(5) 0.0258(5) 0.2215(2) 0.0222(17) Uani 1 d . . .
C86 C 0.4227(5) -0.0082(5) 0.2429(2) 0.0237(17) Uani 1 d . . .
H86 H 0.4143 -0.0469 0.2644 0.028 Uiso 1 calc R . .
C87 C 0.3532(5) 0.0123(5) 0.2340(2) 0.0251(18) Uani 1 d . . .
C88 C 0.3687(5) 0.0711(5) 0.2027(2) 0.0253(18) Uani 1 d . . .
H88 H 0.3238 0.0879 0.1964 0.030 Uiso 1 calc R . .
C89 C 0.4478(5) 0.1054(5) 0.18063(19) 0.0196(16) Uani 1 d . . .
C90 C 0.2635(6) -0.0302(5) 0.2568(2) 0.0298(19) Uani 1 d . . .
C91 C 0.2826(7) 0.0060(7) 0.2974(3) 0.066(3) Uani 1 d . . .
H91A H 0.2253 -0.0235 0.3124 0.099 Uiso 1 calc R . .
H91B H 0.3074 0.0727 0.2970 0.099 Uiso 1 calc R . .
H91C H 0.3275 -0.0076 0.3093 0.099 Uiso 1 calc R . .
C92 C 0.1941(7) -0.0063(8) 0.2392(3) 0.071(3) Uani 1 d . . .
H92A H 0.1783 -0.0315 0.2129 0.107 Uiso 1 calc R . .
H92B H 0.2214 0.0608 0.2382 0.107 Uiso 1 calc R . .
H92C H 0.1384 -0.0329 0.2551 0.107 Uiso 1 calc R . .
C93 C 0.2176(6) -0.1350(6) 0.2571(3) 0.054(3) Uani 1 d . . .
H93A H 0.2557 -0.1534 0.2718 0.081 Uiso 1 calc R . .
H93B H 0.2107 -0.1576 0.2304 0.081 Uiso 1 calc R . .
H93C H 0.1567 -0.1613 0.2693 0.081 Uiso 1 calc R . .
C94 C 0.4581(5) 0.1623(5) 0.1451(2) 0.0263(18) Uani 1 d . . .
H94A H 0.5242 0.2038 0.1395 0.032 Uiso 1 calc R . .
H94B H 0.4294 0.2007 0.1499 0.032 Uiso 1 calc R . .
C95 C 0.4627(5) 0.0740(5) 0.0866(2) 0.0213(17) Uani 1 d . . .
C96 C 0.4118(5) 0.0991(5) 0.1108(2) 0.0220(18) Uani 1 d . . .
C97 C 0.3174(5) 0.0556(5) 0.1064(2) 0.0222(17) Uani 1 d . . .
H97 H 0.2830 0.0716 0.1234 0.027 Uiso 1 calc R . .
C98 C 0.2711(5) -0.0101(5) 0.0784(2) 0.0275(18) Uani 1 d . . .
C99 C 0.3234(5) -0.0336(5) 0.0547(2) 0.0248(18) Uani 1 d . . .
H99 H 0.2927 -0.0803 0.0358 0.030 Uiso 1 calc R . .
C100 C 0.4187(5) 0.0081(5) 0.0576(2) 0.0203(17) Uani 1 d . . .
C101 C 0.1657(5) -0.0616(6) 0.0741(3) 0.038(2) Uani 1 d . . .
C102 C 0.1417(6) -0.0459(8) 0.0340(3) 0.070(3) Uani 1 d . . .
H10A H 0.1706 -0.0668 0.0149 0.105 Uiso 1 calc R . .
H10B H 0.1641 0.0199 0.0302 0.105 Uiso 1 calc R . .
H10C H 0.0747 -0.0806 0.0306 0.105 Uiso 1 calc R . .
C103 C 0.1294(6) -0.1621(6) 0.0807(4) 0.072(4) Uani 1 d . . .
H10D H 0.0620 -0.1949 0.0802 0.108 Uiso 1 calc R . .
H10E H 0.1505 -0.1710 0.1060 0.108 Uiso 1 calc R . .
H10F H 0.1521 -0.1863 0.0603 0.108 Uiso 1 calc R . .
C104 C 0.1213(6) -0.0267(7) 0.1029(3) 0.069(3) Uani 1 d . . .
H10G H 0.1450 0.0391 0.0987 0.103 Uiso 1 calc R . .
H10H H 0.1358 -0.0365 0.1294 0.103 Uiso 1 calc R . .
H10I H 0.0543 -0.0604 0.0992 0.103 Uiso 1 calc R . .
C105 C 0.4719(5) -0.0250(5) 0.0328(2) 0.0213(17) Uani 1 d . . .
H10A' H 0.4819 -0.0691 0.0482 0.026 Uiso 1 calc R . .
H10B' H 0.4334 -0.0588 0.0102 0.026 Uiso 1 calc R . .
C106 C 0.6453(5) 0.0731(5) 0.03765(19) 0.0176(16) Uani 1 d . . .
C107 C 0.5641(5) 0.0500(5) 0.01812(19) 0.0199(17) Uani 1 d . . .
C108 C 0.5690(5) 0.0991(5) -0.0152(2) 0.0236(17) Uani 1 d . . .
H108 H 0.5138 0.0826 -0.0290 0.028 Uiso 1 calc R . .
C109 C 0.6520(5) 0.1719(5) -0.0292(2) 0.0268(18) Uani 1 d . . .
C110 C 0.7306(5) 0.1912(5) -0.0090(2) 0.0221(17) Uani 1 d . . .
H110 H 0.7879 0.2393 -0.0183 0.027 Uiso 1 calc R . .
C111 C 0.7306(5) 0.1445(5) 0.0241(2) 0.0230(17) Uani 1 d . . .
C112 C 0.6531(6) 0.2222(6) -0.0673(2) 0.035(2) Uani 1 d . . .
C113 C 0.6570(9) 0.1691(8) -0.1014(3) 0.083(4) Uani 1 d . . .
H11A H 0.7094 0.1590 -0.0985 0.124 Uiso 1 calc R . .
H11B H 0.6644 0.2040 -0.1252 0.124 Uiso 1 calc R . .
H11C H 0.5999 0.1096 -0.1028 0.124 Uiso 1 calc R . .
C114 C 0.5695(7) 0.2338(8) -0.0696(3) 0.080(4) Uani 1 d . . .
H11D H 0.5762 0.2738 -0.0915 0.120 Uiso 1 calc R . .
H11E H 0.5639 0.2615 -0.0455 0.120 Uiso 1 calc R . .
H11F H 0.5143 0.1734 -0.0732 0.120 Uiso 1 calc R . .
C115 C 0.7385(7) 0.3194(7) -0.0683(3) 0.065(3) Uani 1 d . . .
H11G H 0.7943 0.3146 -0.0663 0.097 Uiso 1 calc R . .
H11H H 0.7361 0.3556 -0.0465 0.097 Uiso 1 calc R . .
H11I H 0.7395 0.3497 -0.0927 0.097 Uiso 1 calc R . .
C116 C 0.8166(5) 0.1735(5) 0.0468(2) 0.0216(17) Uani 1 d . . .
H11A' H 0.8688 0.1899 0.0289 0.026 Uiso 1 calc R . .
H11B' H 0.8091 0.1221 0.0634 0.026 Uiso 1 calc R . .
N5 N 0.4093(12) 0.3202(11) 0.0660(4) 0.163(6) Uani 1 d DU . .
C117 C 0.3981(11) 0.2623(10) 0.0445(4) 0.110(4) Uani 1 d DU . .
C118 C 0.3839(8) 0.1913(8) 0.0182(3) 0.083(4) Uani 1 d DU . .
H11J H 0.4266 0.2179 -0.0037 0.125 Uiso 1 calc R . .
H11K H 0.3204 0.1611 0.0086 0.125 Uiso 1 calc R . .
H11L H 0.3948 0.1460 0.0314 0.125 Uiso 1 calc R . .
N6 N 0.6872(6) 0.7019(9) 0.0556(4) 0.117(4) Uani 1 d DU . .
C119 C 0.7658(7) 0.7347(8) 0.0556(3) 0.071(3) Uani 1 d DU . .
C120 C 0.8632(6) 0.7802(7) 0.0546(3) 0.073(3) Uani 1 d DU . .
H12A H 0.8841 0.7893 0.0276 0.110 Uiso 1 calc R . .
H12B H 0.8845 0.7427 0.0680 0.110 Uiso 1 calc R . .
H12C H 0.8886 0.8402 0.0675 0.110 Uiso 1 calc R . .
N7 N 0.2581(6) 0.1996(7) 0.1612(3) 0.086(3) Uani 1 d DU . .
C121 C 0.3030(7) 0.2780(7) 0.1580(3) 0.071(3) Uani 1 d DU . .
C122 C 0.3613(10) 0.3732(7) 0.1516(4) 0.117(5) Uani 1 d DU . .
H12D H 0.4255 0.3874 0.1510 0.175 Uiso 1 calc R . .
H12E H 0.3532 0.4079 0.1726 0.175 Uiso 1 calc R . .
H12F H 0.3456 0.3904 0.1268 0.175 Uiso 1 calc R . .
N8 N 0.6998(12) 0.9525(12) 0.3104(4) 0.164(5) Uani 1 d DU . .
C123 C 0.7265(11) 0.9224(11) 0.2872(3) 0.109(4) Uani 1 d DU . .
C124 C 0.7583(7) 0.8839(7) 0.2589(3) 0.061(3) Uani 1 d DU . .
H12G H 0.8258 0.9182 0.2584 0.092 Uiso 1 calc R . .
H12H H 0.7345 0.8875 0.2334 0.092 Uiso 1 calc R . .
H12I H 0.7367 0.8193 0.2653 0.092 Uiso 1 calc R . .
N9 N 0.613(3) 0.547(2) 0.1412(16) 0.71(3) Uani 1 d DU . .
C125 C 0.617(4) 0.486(3) 0.1278(16) 0.71(3) Uani 1 d DU . .
C126 C 0.619(2) 0.406(2) 0.1151(13) 0.71(3) Uani 1 d DU . .
H12J H 0.6798 0.4141 0.1203 1.062 Uiso 1 calc R . .
H12K H 0.6063 0.3979 0.0872 1.062 Uiso 1 calc R . .
H12L H 0.5720 0.3522 0.1291 1.062 Uiso 1 calc R . .
N10 N 0.6444(11) 0.3069(10) 0.0536(4) 0.157(5) Uani 1 d DU . .
C127 C 0.6474(18) 0.3664(13) 0.0354(7) 0.205(7) Uani 1 d DU . .
C128 C 0.6534(17) 0.4481(13) 0.0211(6) 0.238(9) Uani 1 d DU . .
H12M H 0.7133 0.4859 0.0086 0.356 Uiso 1 calc R . .
H12N H 0.6468 0.4826 0.0426 0.356 Uiso 1 calc R . .
H12O H 0.6042 0.4327 0.0022 0.356 Uiso 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'
Mo Mo -1.6832 0.6857 '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
N1 Mo1 O2 98.5(2) . . ?
N1 Mo1 O3 96.9(2) . . ?
O2 Mo1 O3 84.1(2) . . ?
N1 Mo1 O4 96.5(2) . . ?
O2 Mo1 O4 161.6(2) . . ?
O3 Mo1 O4 83.7(2) . . ?
N1 Mo1 O1 94.3(2) . . ?
O2 Mo1 O1 87.17(19) . . ?
O3 Mo1 O1 166.67(18) . . ?
O4 Mo1 O1 102.17(19) . . ?
N1 Mo1 O5 164.6(2) . . ?
O2 Mo1 O5 86.36(18) . . ?
O3 Mo1 O5 98.08(19) . . ?
O4 Mo1 O5 81.85(18) . . ?
O1 Mo1 O5 71.26(17) . . ?
N3 Mo2 O6 98.8(2) . . ?
N3 Mo2 O7 96.1(2) . . ?
O6 Mo2 O7 84.62(19) . . ?
N3 Mo2 O8 97.6(2) . . ?
O6 Mo2 O8 160.13(19) . . ?
O7 Mo2 O8 82.49(19) . . ?
N3 Mo2 O5 94.0(2) . . ?
O6 Mo2 O5 85.70(19) . . ?
O7 Mo2 O5 166.95(19) . . ?
O8 Mo2 O5 104.34(18) . . ?
N3 Mo2 O1 164.3(2) . . ?
O6 Mo2 O1 84.70(18) . . ?
O7 Mo2 O1 99.44(17) . . ?
O8 Mo2 O1 82.58(17) . . ?
O5 Mo2 O1 70.91(17) . . ?
C1 N1 Mo1 178.1(5) . . ?
C6 C1 N1 121.4(7) . . ?
C6 C1 C2 121.1(7) . . ?
N1 C1 C2 117.4(7) . . ?
C3 C2 C1 121.1(8) . . ?
C2 C3 C4 117.4(8) . . ?
C5 C4 C3 122.4(8) . . ?
C4 C5 C6 120.2(8) . . ?
C1 C6 C5 117.6(7) . . ?
C1 C6 C7 124.4(6) . . ?
C5 C6 C7 118.0(7) . . ?
C6 C7 C8 111.8(6) . . ?
C9 C8 C7 115.1(6) . . ?
C14 C9 C10 118.4(8) . . ?
C14 C9 C8 122.5(8) . . ?
C10 C9 C8 119.1(8) . . ?
C11 C10 C9 121.9(10) . . ?
C10 C11 C12 119.3(9) . . ?
C13 C12 C11 121.1(9) . . ?
C12 C13 C14 118.8(9) . . ?
N2 C14 C9 121.0(8) . . ?
N2 C14 C13 118.4(9) . . ?
C9 C14 C13 120.5(8) . . ?
C15 N3 Mo2 178.7(6) . . ?
N3 C15 C20 122.8(7) . . ?
N3 C15 C16 115.7(7) . . ?
C20 C15 C16 121.5(7) . . ?
C17 C16 C15 119.6(8) . . ?
C18 C17 C16 118.6(8) . . ?
C17 C18 C19 122.5(8) . . ?
C20 C19 C18 120.4(8) . . ?
C19 C20 C15 117.3(8) . . ?
C19 C20 C21 121.3(7) . . ?
C15 C20 C21 121.3(7) . . ?
C22 C21 C20 124.4(9) . . ?
C21 C22 C23 124.0(13) . . ?
C24 C23 C28 118.5(12) . . ?
C24 C23 C22 117.3(17) . . ?
C28 C23 C22 124.0(15) . . ?
C23 C24 C25 121.9(15) . . ?
C26 C25 C24 118.2(14) . . ?
C27 C26 C25 122.2(12) . . ?
C26 C27 C28 120.5(14) . . ?
C27 C28 N4 119.6(15) . . ?
C27 C28 C23 118.5(13) . . ?
N4 C28 C23 121.8(13) . . ?
C29 O1 Mo1 120.0(4) . . ?
C29 O1 Mo2 131.8(4) . . ?
Mo1 O1 Mo2 107.91(19) . . ?
C40 O2 Mo1 126.9(4) . . ?
C51 O3 Mo1 125.0(4) . . ?
C62 O4 Mo1 128.7(4) . . ?
C73 O5 Mo2 119.4(4) . . ?
C73 O5 Mo1 130.6(4) . . ?
Mo2 O5 Mo1 109.7(2) . . ?
C84 O6 Mo2 127.5(4) . . ?
C95 O7 Mo2 122.3(4) . . ?
C106 O8 Mo2 127.9(4) . . ?
C30 C29 O1 119.5(6) . . ?
C30 C29 C34 120.0(6) . . ?
O1 C29 C34 120.5(6) . . ?
C29 C30 C31 119.9(7) . . ?
C29 C30 C116 122.2(6) . . ?
C31 C30 C116 117.6(6) . . ?
C32 C31 C30 121.7(7) . . ?
C31 C32 C33 117.0(7) . . ?
C31 C32 C35 121.9(7) . . ?
C33 C32 C35 121.1(7) . . ?
C32 C33 C34 122.9(7) . . ?
C33 C34 C29 118.4(7) . . ?
C33 C34 C39 118.6(7) . . ?
C29 C34 C39 123.0(7) . . ?
C36 C35 C38 108.6(9) . . ?
C36 C35 C32 109.7(7) . . ?
C38 C35 C32 112.9(7) . . ?
C36 C35 C37 109.3(8) . . ?
C38 C35 C37 107.4(8) . . ?
C32 C35 C37 108.8(7) . . ?
C34 C39 C41 117.4(6) . . ?
O2 C40 C41 120.6(6) . . ?
O2 C40 C45 118.4(7) . . ?
C41 C40 C45 120.9(7) . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 C39 121.4(7) . . ?
C40 C41 C39 118.6(7) . . ?
C41 C42 C43 121.9(7) . . ?
C44 C43 C42 117.3(7) . . ?
C44 C43 C46 121.2(7) . . ?
C42 C43 C46 121.5(7) . . ?
C43 C44 C45 121.0(7) . . ?
C40 C45 C44 118.6(7) . . ?
C40 C45 C50 120.0(7) . . ?
C44 C45 C50 120.8(7) . . ?
C49 C46 C47 106.0(9) . . ?
C49 C46 C48 112.9(9) . . ?
C47 C46 C48 110.3(9) . . ?
C49 C46 C43 110.1(7) . . ?
C47 C46 C43 111.0(7) . . ?
C48 C46 C43 106.6(8) . . ?
C52 C50 C45 110.7(6) . . ?
C52 C51 O3 119.4(7) . . ?
C52 C51 C56 123.0(7) . . ?
O3 C51 C56 117.5(7) . . ?
C51 C52 C53 118.0(7) . . ?
C51 C52 C50 122.0(7) . . ?
C53 C52 C50 119.4(7) . . ?
C52 C53 C54 123.4(7) . . ?
C55 C54 C53 115.6(7) . . ?
C55 C54 C57 122.6(7) . . ?
C53 C54 C57 121.6(7) . . ?
C54 C55 C56 124.3(7) . . ?
C55 C56 C51 115.6(7) . . ?
C55 C56 C61 121.8(7) . . ?
C51 C56 C61 122.0(7) . . ?
C59 C57 C58 107.4(9) . . ?
C59 C57 C60 110.4(9) . . ?
C58 C57 C60 105.2(9) . . ?
C59 C57 C54 114.3(8) . . ?
C58 C57 C54 109.4(7) . . ?
C60 C57 C54 109.8(7) . . ?
C56 C61 C63 118.6(6) . . ?
O4 C62 C63 120.1(7) . . ?
O4 C62 C67 119.8(7) . . ?
C63 C62 C67 120.1(7) . . ?
C62 C63 C64 118.0(7) . . ?
C62 C63 C61 121.5(7) . . ?
C64 C63 C61 120.5(7) . . ?
C65 C64 C63 123.9(7) . . ?
C66 C65 C64 115.2(7) . . ?
C66 C65 C68 122.0(8) . . ?
C64 C65 C68 122.8(7) . . ?
C67 C66 C65 124.3(8) . . ?
C66 C67 C62 118.4(7) . . ?
C66 C67 C72 121.2(7) . . ?
C62 C67 C72 120.1(7) . . ?
C69 C68 C71A 134.6(14) . . ?
C69 C68 C65 111.1(8) . . ?
C71A C68 C65 114.3(13) . . ?
C69 C68 C70 111.5(9) . . ?
C71A C68 C70 51.0(12) . . ?
C65 C68 C70 111.5(8) . . ?
C69 C68 C69A 46.6(11) . . ?
C71A C68 C69A 110.5(14) . . ?
C65 C68 C69A 114.3(12) . . ?
C70 C68 C69A 134.0(13) . . ?
C69 C68 C70A 56.4(11) . . ?
C71A C68 C70A 108.6(14) . . ?
C65 C68 C70A 107.4(11) . . ?
C70 C68 C70A 61.0(11) . . ?
C69A C68 C70A 100.6(13) . . ?
C69 C68 C71 110.6(9) . . ?
C71A C68 C71 55.5(12) . . ?
C65 C68 C71 106.4(7) . . ?
C70 C68 C71 105.5(9) . . ?
C69A C68 C71 65.2(12) . . ?
C70A C68 C71 146.2(12) . . ?
C74 C72 C67 111.6(6) . . ?
O5 C73 C74 118.4(6) . . ?
O5 C73 C78 120.4(6) . . ?
C74 C73 C78 121.0(6) . . ?
C75 C74 C73 117.9(7) . . ?
C75 C74 C72 120.7(7) . . ?
C73 C74 C72 121.1(7) . . ?
C76 C75 C74 122.1(8) . . ?
C75 C76 C77 119.3(7) . . ?
C75 C76 C79 121.2(8) . . ?
C77 C76 C79 119.5(8) . . ?
C76 C77 C78 120.1(7) . . ?
C77 C78 C73 119.6(7) . . ?
C77 C78 C83 118.1(6) . . ?
C73 C78 C83 122.2(6) . . ?
C82A C79 C81 139.8(12) . . ?
C82A C79 C82 41.0(10) . . ?
C81 C79 C82 110.3(11) . . ?
C82A C79 C80A 114.1(13) . . ?
C81 C79 C80A 59.2(12) . . ?
C82 C79 C80A 132.2(13) . . ?
C82A C79 C81A 111.9(12) . . ?
C81 C79 C81A 46.0(10) . . ?
C82 C79 C81A 71.5(12) . . ?
C80A C79 C81A 103.4(13) . . ?
C82A C79 C80 69.1(11) . . ?
C81 C79 C80 108.6(10) . . ?
C82 C79 C80 105.6(10) . . ?
C80A C79 C80 50.8(11) . . ?
C81A C79 C80 144.0(12) . . ?
C82A C79 C76 108.5(10) . . ?
C81 C79 C76 110.0(9) . . ?
C82 C79 C76 114.1(9) . . ?
C80A C79 C76 113.0(11) . . ?
C81A C79 C76 105.5(10) . . ?
C80 C79 C76 108.0(8) . . ?
C85 C83 C78 115.9(6) . . ?
O6 C84 C85 120.0(6) . . ?
O6 C84 C89 118.5(6) . . ?
C85 C84 C89 121.5(7) . . ?
C84 C85 C86 117.9(7) . . ?
C84 C85 C83 120.2(6) . . ?
C86 C85 C83 121.8(7) . . ?
C85 C86 C87 122.7(7) . . ?
C88 C87 C86 117.2(7) . . ?
C88 C87 C90 121.4(7) . . ?
C86 C87 C90 121.3(7) . . ?
C89 C88 C87 121.3(7) . . ?
C88 C89 C84 119.2(7) . . ?
C88 C89 C94 119.5(6) . . ?
C84 C89 C94 121.1(6) . . ?
C91 C90 C87 109.5(7) . . ?
C91 C90 C93 110.1(7) . . ?
C87 C90 C93 110.7(6) . . ?
C91 C90 C92 107.7(8) . . ?
C87 C90 C92 111.9(6) . . ?
C93 C90 C92 106.9(8) . . ?
C89 C94 C96 109.6(6) . . ?
O7 C95 C100 120.6(6) . . ?
O7 C95 C96 119.1(6) . . ?
C100 C95 C96 120.2(7) . . ?
C97 C96 C95 119.1(7) . . ?
C97 C96 C94 120.3(7) . . ?
C95 C96 C94 120.0(6) . . ?
C98 C97 C96 122.6(7) . . ?
C97 C98 C99 117.1(7) . . ?
C97 C98 C101 123.2(7) . . ?
C99 C98 C101 119.6(7) . . ?
C100 C99 C98 122.9(7) . . ?
C99 C100 C95 118.0(7) . . ?
C99 C100 C105 120.6(6) . . ?
C95 C100 C105 121.0(6) . . ?
C103 C101 C102 110.2(8) . . ?
C103 C101 C104 109.4(8) . . ?
C102 C101 C104 108.0(8) . . ?
C103 C101 C98 108.9(7) . . ?
C102 C101 C98 108.9(7) . . ?
C104 C101 C98 111.5(7) . . ?
C107 C105 C100 115.1(6) . . ?
O8 C106 C107 120.2(6) . . ?
O8 C106 C111 118.9(6) . . ?
C107 C106 C111 120.8(6) . . ?
C106 C107 C108 118.5(6) . . ?
C106 C107 C105 121.4(6) . . ?
C108 C107 C105 120.1(6) . . ?
C107 C108 C109 122.5(7) . . ?
C110 C109 C108 116.6(7) . . ?
C110 C109 C112 123.3(7) . . ?
C108 C109 C112 120.0(7) . . ?
C109 C110 C111 123.7(7) . . ?
C110 C111 C106 117.9(6) . . ?
C110 C111 C116 121.5(7) . . ?
C106 C111 C116 120.5(6) . . ?
C113 C112 C114 110.8(9) . . ?
C113 C112 C115 108.5(8) . . ?
C114 C112 C115 107.2(8) . . ?
C113 C112 C109 109.4(7) . . ?
C114 C112 C109 110.7(7) . . ?
C115 C112 C109 110.2(7) . . ?
C111 C116 C30 109.4(6) . . ?
N5 C117 C118 180(2) . . ?
N6 C119 C120 176.4(15) . . ?
N7 C121 C122 175.7(14) . . ?
N8 C123 C124 179(2) . . ?
N9 C125 C126 174(6) . . ?
N10 C127 C128 168(3) . . ?
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
Mo1 N1 1.735(6) . ?
Mo1 O2 1.925(5) . ?
Mo1 O3 1.940(5) . ?
Mo1 O4 1.961(5) . ?
Mo1 O1 2.078(4) . ?
Mo1 O5 2.216(5) . ?
Mo2 N3 1.727(6) . ?
Mo2 O6 1.940(5) . ?
Mo2 O7 1.940(5) . ?
Mo2 O8 1.957(4) . ?
Mo2 O5 2.061(5) . ?
Mo2 O1 2.247(4) . ?
N1 C1 1.385(9) . ?
C1 C6 1.384(10) . ?
C1 C2 1.401(10) . ?
C2 C3 1.370(11) . ?
C3 C4 1.395(11) . ?
C4 C5 1.368(11) . ?
C5 C6 1.406(10) . ?
C6 C7 1.513(10) . ?
C7 C8 1.547(10) . ?
C8 C9 1.500(10) . ?
C9 C14 1.399(11) . ?
C9 C10 1.406(11) . ?
C10 C11 1.352(12) . ?
C11 C12 1.396(13) . ?
C12 C13 1.391(12) . ?
C13 C14 1.399(11) . ?
C14 N2 1.372(11) . ?
N3 C15 1.400(9) . ?
C15 C20 1.403(10) . ?
C15 C16 1.411(10) . ?
C16 C17 1.380(10) . ?
C17 C18 1.362(11) . ?
C18 C19 1.395(11) . ?
C19 C20 1.379(10) . ?
C20 C21 1.497(11) . ?
C21 C22 1.337(14) . ?
C22 C23 1.532(16) . ?
C23 C24 1.345(18) . ?
C23 C28 1.442(19) . ?
C24 C25 1.392(16) . ?
C25 C26 1.360(16) . ?
C26 C27 1.352(16) . ?
C27 C28 1.367(15) . ?
C28 N4 1.422(16) . ?
O1 C29 1.387(8) . ?
O2 C40 1.365(8) . ?
O3 C51 1.386(8) . ?
O4 C62 1.365(8) . ?
O5 C73 1.391(8) . ?
O6 C84 1.365(8) . ?
O7 C95 1.373(8) . ?
O8 C106 1.362(8) . ?
C29 C30 1.371(9) . ?
C29 C34 1.403(10) . ?
C30 C31 1.404(10) . ?
C30 C116 1.548(10) . ?
C31 C32 1.382(10) . ?
C32 C33 1.389(10) . ?
C32 C35 1.530(11) . ?
C33 C34 1.391(10) . ?
C34 C39 1.511(10) . ?
C35 C36 1.493(13) . ?
C35 C38 1.502(12) . ?
C35 C37 1.536(12) . ?
C39 C41 1.535(10) . ?
C40 C41 1.375(10) . ?
C40 C45 1.404(10) . ?
C41 C42 1.359(10) . ?
C42 C43 1.431(10) . ?
C43 C44 1.394(11) . ?
C43 C46 1.556(12) . ?
C44 C45 1.413(10) . ?
C45 C50 1.533(10) . ?
C46 C49 1.512(12) . ?
C46 C47 1.511(14) . ?
C46 C48 1.520(13) . ?
C50 C52 1.508(10) . ?
C51 C52 1.353(10) . ?
C51 C56 1.417(10) . ?
C52 C53 1.391(10) . ?
C53 C54 1.407(11) . ?
C54 C55 1.375(10) . ?
C54 C57 1.535(10) . ?
C55 C56 1.409(10) . ?
C56 C61 1.486(10) . ?
C57 C59 1.465(12) . ?
C57 C58 1.489(12) . ?
C57 C60 1.525(12) . ?
C61 C63 1.499(10) . ?
C62 C63 1.397(10) . ?
C62 C67 1.399(10) . ?
C63 C64 1.397(10) . ?
C64 C65 1.387(11) . ?
C65 C66 1.384(11) . ?
C65 C68 1.520(11) . ?
C66 C67 1.382(10) . ?
C67 C72 1.515(10) . ?
C68 C69 1.477(11) . ?
C68 C71A 1.506(14) . ?
C68 C70 1.544(11) . ?
C68 C69A 1.552(15) . ?
C68 C70A 1.557(14) . ?
C68 C71 1.561(11) . ?
C72 C74 1.503(10) . ?
C73 C74 1.399(10) . ?
C73 C78 1.407(10) . ?
C74 C75 1.398(10) . ?
C75 C76 1.393(11) . ?
C76 C77 1.395(11) . ?
C76 C79 1.546(11) . ?
C77 C78 1.397(10) . ?
C78 C83 1.545(10) . ?
C79 C82A 1.478(14) . ?
C79 C81 1.497(12) . ?
C79 C82 1.515(12) . ?
C79 C80A 1.529(14) . ?
C79 C81A 1.532(14) . ?
C79 C80 1.544(12) . ?
C83 C85 1.528(10) . ?
C84 C85 1.379(10) . ?
C84 C89 1.397(9) . ?
C85 C86 1.384(9) . ?
C86 C87 1.404(10) . ?
C87 C88 1.397(10) . ?
C87 C90 1.523(10) . ?
C88 C89 1.381(9) . ?
C89 C94 1.510(10) . ?
C90 C91 1.495(11) . ?
C90 C93 1.526(11) . ?
C90 C92 1.533(11) . ?
C94 C96 1.519(10) . ?
C95 C100 1.396(10) . ?
C95 C96 1.400(10) . ?
C96 C97 1.382(9) . ?
C97 C98 1.377(10) . ?
C98 C99 1.393(10) . ?
C98 C101 1.538(10) . ?
C99 C100 1.390(10) . ?
C100 C105 1.530(10) . ?
C101 C103 1.496(11) . ?
C101 C102 1.502(12) . ?
C101 C104 1.524(12) . ?
C105 C107 1.511(9) . ?
C106 C107 1.390(9) . ?
C106 C111 1.409(9) . ?
C107 C108 1.394(9) . ?
C108 C109 1.401(10) . ?
C109 C110 1.378(10) . ?
C109 C112 1.557(10) . ?
C110 C111 1.386(9) . ?
C111 C116 1.493(9) . ?
C112 C113 1.497(12) . ?
C112 C114 1.508(12) . ?
C112 C115 1.541(12) . ?
N5 C117 1.159(9) . ?
C117 C118 1.420(10) . ?
N6 C119 1.147(9) . ?
C119 C120 1.417(9) . ?
N7 C121 1.148(9) . ?
C121 C122 1.411(9) . ?
N8 C123 1.152(9) . ?
C123 C124 1.412(9) . ?
N9 C125 1.156(10) . ?
C125 C126 1.418(11) . ?
N10 C127 1.159(9) . ?
C127 C128 1.412(10) . ?
