#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103668.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_4103668
loop_
_publ_author_name
'Jian-Rong Li'
'Andrey A. Yakovenko'
'Weigang Lu'
'Daren J. Timmons'
'Wenjuan Zhuang'
'Daqiang Yuan'
'Hong-Cai Zhou'
_publ_contact_author
; 
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on
 Quadruply Bonded Mo-Mo Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17599
_journal_page_last               17610
_journal_paper_doi               10.1021/ja1080794
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C204 H156 Mo12 N24 O54'
_chemical_formula_sum            'C204 H156 Mo12 N24 O54'
_chemical_formula_weight         4958.81
_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            3
_cell_length_a                   34.997(3)
_cell_length_b                   34.997(3)
_cell_length_c                   39.893(7)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.1074
_cell_measurement_theta_min      2.1497
_cell_volume                     42314(9)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            147966
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    0.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         18472
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0618
_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)+(0.0300P)²+170.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                9339
_reflns_number_total             18472
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja1080794_si_002_08.cif
_cod_data_source_block           3A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        42315(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4103668
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.237568(12) 0.032992(12) 0.138176(10) 0.05162(12) Uani 1 1 d . . .
Mo2 Mo 0.185114(11) 0.025304(12) 0.107692(10) 0.04895(12) Uani 1 1 d . . .
O1 O 0.28326(7) 0.08569(8) 0.10803(6) 0.0448(7) Uani 1 1 d . . .
O2 O 0.22811(7) 0.07711(8) 0.07638(6) 0.0427(7) Uani 1 1 d . . .
O3 O 0.25836(8) 0.24595(8) -0.10875(6) 0.0463(7) Uani 1 1 d . . .
O4 O 0.21097(8) 0.19092(8) -0.07690(6) 0.0425(6) Uani 1 1 d . . .
O5 O 0.19374(8) -0.01967(9) 0.16917(6) 0.0512(7) Uani 1 1 d . . .
O6 O 0.13901(8) -0.02704(8) 0.13726(6) 0.0472(7) Uani 1 1 d . . .
O7 O -0.15284(8) -0.23089(8) 0.16902(6) 0.0485(7) Uani 1 1 d . . .
O8 O -0.10569(8) -0.17566(8) 0.13710(6) 0.0458(7) Uani 1 1 d . . .
N1 N 0.38449(13) 0.23231(15) -0.00106(12) 0.1021(16) Uani 1 1 d . . .
H1A H 0.4134 0.2494 -0.0012 0.122 Uiso 1 1 calc R . .
N2 N 0.02875(13) -0.17767(14) 0.23950(11) 0.0942(5) Uani 1 1 d . . .
H2A H 0.0308 -0.1913 0.2574 0.113 Uiso 1 1 calc R . .
C1 C 0.26866(13) 0.09593(15) 0.08322(11) 0.0562(12) Uani 1 1 d . . .
C2 C 0.30009(14) 0.13241(15) 0.06180(12) 0.0633(13) Uani 1 1 d . . .
C3 C 0.34534(15) 0.15309(17) 0.06913(13) 0.0797(16) Uani 1 1 d . . .
H3A H 0.3553 0.1434 0.0877 0.096 Uiso 1 1 calc R . .
C4 C 0.37613(16) 0.18815(18) 0.04901(14) 0.0910(18) Uani 1 1 d . . .
H4A H 0.4067 0.2030 0.0542 0.109 Uiso 1 1 calc R . .
C5 C 0.36065(16) 0.20019(18) 0.02166(14) 0.0851(17) Uani 1 1 d . . .
C6 C 0.31603(14) 0.17993(15) 0.01379(13) 0.0672(14) Uani 1 1 d . . .
C7 C 0.28585(14) 0.14613(15) 0.03397(12) 0.0629(13) Uani 1 1 d . . .
H7A H 0.2553 0.1322 0.0289 0.075 Uiso 1 1 calc R . .
C8 C 0.31236(14) 0.20159(15) -0.01592(12) 0.0644(13) Uani 1 1 d . . .
C9 C 0.35579(16) 0.23353(18) -0.02379(15) 0.0852(17) Uani 1 1 d . . .
C10 C 0.36475(16) 0.26106(18) -0.05237(14) 0.0892(18) Uani 1 1 d . . .
H10A H 0.3940 0.2829 -0.0581 0.107 Uiso 1 1 calc R . .
C11 C 0.33000(15) 0.25496(16) -0.07098(13) 0.0764(15) Uani 1 1 d . . .
H11A H 0.3356 0.2728 -0.0903 0.092 Uiso 1 1 calc R . .
C12 C 0.28648(14) 0.22406(14) -0.06359(12) 0.0597(12) Uani 1 1 d . . .
C13 C 0.27819(14) 0.19697(14) -0.03589(12) 0.0623(13) Uani 1 1 d . . .
H13A H 0.2487 0.1751 -0.0307 0.075 Uiso 1 1 calc R . .
C14 C 0.24998(14) 0.22037(14) -0.08432(11) 0.0556(11) Uani 1 1 d . . .
C15 C 0.15341(14) -0.03862(16) 0.16196(12) 0.0658(13) Uani 1 1 d . . .
C16 C 0.12124(17) -0.07588(18) 0.18317(14) 0.0942(5) Uani 1 1 d . . .
C17 C 0.13594(17) -0.08912(18) 0.21075(14) 0.0942(5) Uani 1 1 d . . .
H17A H 0.1666 -0.0740 0.2158 0.113 Uiso 1 1 calc R . .
C18 C 0.10784(16) -0.12290(17) 0.23055(14) 0.0942(5) Uani 1 1 d . . .
H18A H 0.1183 -0.1320 0.2491 0.113 Uiso 1 1 calc R . .
C19 C 0.06349(17) -0.14370(18) 0.22304(14) 0.0942(5) Uani 1 1 d . . .
C20 C 0.04758(16) -0.13115(18) 0.19592(14) 0.0942(5) Uani 1 1 d . . .
C21 C 0.07656(16) -0.09652(17) 0.17605(14) 0.0942(5) Uani 1 1 d . . .
H21A H 0.0661 -0.0869 0.1578 0.113 Uiso 1 1 calc R . .
C22 C -0.00046(17) -0.15884(18) 0.19657(14) 0.0942(5) Uani 1 1 d . . .
C23 C -0.00982(17) -0.18708(18) 0.22370(14) 0.0942(5) Uani 1 1 d . . .
C24 C -0.05344(16) -0.22007(18) 0.23029(14) 0.0942(5) Uani 1 1 d . . .
H24A H -0.0598 -0.2402 0.2482 0.113 Uiso 1 1 calc R . .
C25 C -0.08666(17) -0.22285(18) 0.21069(13) 0.0942(5) Uani 1 1 d . . .
H25A H -0.1164 -0.2440 0.2158 0.113 Uiso 1 1 calc R . .
C26 C -0.07735(17) -0.19525(18) 0.18363(14) 0.0942(5) Uani 1 1 d . . .
C27 C -0.03445(16) -0.16296(18) 0.17630(14) 0.0942(5) Uani 1 1 d . . .
H27A H -0.0284 -0.1439 0.1576 0.113 Uiso 1 1 calc R . .
C28 C -0.11400(14) -0.20132(14) 0.16169(12) 0.0620(13) Uani 1 1 d . . .
O9 O 0.29733(10) 0.04087(10) 0.17185(8) 0.1338(10) Uani 1 1 d D . .
N3 N 0.29977(18) 0.01679(12) 0.22417(10) 0.1338(10) Uani 0.56 1 d PD A 1
N4 N 0.33830(19) 0.09140(10) 0.21141(10) 0.1338(10) Uani 0.56 1 d PD A 1
C29 C 0.31161(11) 0.04959(9) 0.20203(8) 0.1338(10) Uani 0.56 1 d PD A 1
C30 C 0.3226(2) 0.02412(17) 0.25600(11) 0.1338(10) Uani 0.56 1 d PD A 1
H30A H 0.3492 0.0215 0.2530 0.161 Uiso 0.56 1 calc PR A 1
H30B H 0.3030 0.0016 0.2724 0.161 Uiso 0.56 1 calc PR A 1
C31 C 0.3353(3) 0.0690(2) 0.26865(9) 0.1338(10) Uani 0.56 1 d PD A 1
H31A H 0.3526 0.0749 0.2896 0.161 Uiso 0.56 1 calc PR A 1
H31B H 0.3085 0.0707 0.2737 0.161 Uiso 0.56 1 calc PR A 1
C32 C 0.3623(2) 0.10242(15) 0.24280(12) 0.1338(10) Uani 0.56 1 d PD A 1
H32A H 0.3688 0.1320 0.2503 0.161 Uiso 0.56 1 calc PR A 1
H32B H 0.3906 0.1031 0.2397 0.161 Uiso 0.56 1 calc PR A 1
C33 C 0.2745(3) -0.02919(10) 0.21252(16) 0.1338(10) Uani 0.56 1 d PD A 1
H33A H 0.2619 -0.0301 0.1904 0.201 Uiso 0.56 1 calc PR A 1
H33B H 0.2507 -0.0465 0.2284 0.201 Uiso 0.56 1 calc PR A 1
H33C H 0.2941 -0.0416 0.2110 0.201 Uiso 0.56 1 calc PR A 1
N3' N 0.35287(15) 0.02535(15) 0.16893(19) 0.1338(10) Uani 0.44 1 d PD A 2
N4' N 0.36756(11) 0.09646(11) 0.17984(18) 0.1338(10) Uani 0.44 1 d PD A 2
C29' C 0.33863(11) 0.05401(10) 0.17351(10) 0.1338(10) Uani 0.44 1 d PD A 2
C30' C 0.39749(17) 0.0363(2) 0.1773(2) 0.1338(10) Uani 0.44 1 d PD A 2
H30C H 0.4062 0.0182 0.1637 0.161 Uiso 0.44 1 calc PR A 2
H30D H 0.3990 0.0297 0.2013 0.161 Uiso 0.44 1 calc PR A 2
C31' C 0.42824(12) 0.0840(2) 0.1707(3) 0.1338(10) Uani 0.44 1 d PD A 2
H31C H 0.4293 0.0899 0.1464 0.161 Uiso 0.44 1 calc PR A 2
H31D H 0.4584 0.0921 0.1782 0.161 Uiso 0.44 1 calc PR A 2
C32' C 0.41283(13) 0.11080(18) 0.1891(2) 0.1338(10) Uani 0.44 1 d PD A 2
H32C H 0.4147 0.1072 0.2136 0.161 Uiso 0.44 1 calc PR A 2
H32D H 0.4319 0.1424 0.1836 0.161 Uiso 0.44 1 calc PR A 2
C33' C 0.3267(3) -0.0145(3) 0.1488(3) 0.1338(10) Uani 0.44 1 d PD A 2
H33D H 0.2971 -0.0187 0.1452 0.201 Uiso 0.44 1 calc PR A 2
H33E H 0.3243 -0.0402 0.1607 0.201 Uiso 0.44 1 calc PR A 2
H33F H 0.3412 -0.0113 0.1271 0.201 Uiso 0.44 1 calc PR A 2
C34 C 0.35140(15) 0.12713(9) 0.18692(12) 0.1338(10) Uani 1 1 d D . .
H34A H 0.3338 0.1154 0.1665 0.201 Uiso 0.56 1 calc PR A 1
H34B H 0.3828 0.1398 0.1815 0.201 Uiso 0.56 1 calc PR A 1
H34C H 0.3464 0.1501 0.1964 0.201 Uiso 0.56 1 calc PR A 1
H34D H 0.3211 0.1141 0.1801 0.201 Uiso 0.44 1 d PR A 2
H34E H 0.3537 0.1331 0.2105 0.201 Uiso 0.44 1 d PR A 2
H34F H 0.3688 0.1542 0.1749 0.201 Uiso 0.44 1 d PR A 2
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
O7 Mo1 Mo2 90.99(7) 2 .
O7 Mo1 O5 90.42(11) 2 .
Mo2 Mo1 O5 91.16(7) . .
O7 Mo1 O3 177.63(9) 2 11
Mo2 Mo1 O3 91.32(7) . 11
O5 Mo1 O3 88.98(11) . 11
O7 Mo1 O1 89.88(10) 2 .
Mo2 Mo1 O1 90.79(6) . .
O5 Mo1 O1 178.02(9) . .
O3 Mo1 O1 90.64(10) 11 .
O7 Mo1 O9 90.20(10) 2 .
Mo2 Mo1 O9 178.79(9) . .
O5 Mo1 O9 89.05(10) . .
O3 Mo1 O9 87.50(10) 11 .
O1 Mo1 O9 88.99(10) . .
O2 Mo2 O4 90.37(10) . 11
O2 Mo2 O6 176.65(9) . .
O4 Mo2 O6 89.52(10) 11 .
O2 Mo2 Mo1 91.77(6) . .
O4 Mo2 Mo1 91.53(6) 11 .
O6 Mo2 Mo1 91.59(7) . .
O2 Mo2 O8 90.06(10) . 2
O4 Mo2 O8 176.48(9) 11 2
O6 Mo2 O8 89.85(10) . 2
Mo1 Mo2 O8 91.94(6) . 2
C1 O1 Mo1 117.6(3) . .
C1 O2 Mo2 117.2(3) . .
C14 O3 Mo1 117.3(3) . 12
C14 O4 Mo2 117.5(3) . 12
C15 O5 Mo1 117.5(3) . .
C15 O6 Mo2 117.6(3) . .
C28 O7 Mo1 118.0(3) . 3
C28 O8 Mo2 116.8(3) . 3
C5 N1 C9 108.1(4) . .
C5 N1 H1A 125.9 . .
C9 N1 H1A 125.9 . .
C19 N2 C23 109.1(4) . .
C19 N2 H2A 125.4 . .
C23 N2 H2A 125.4 . .
O1 C1 O2 122.6(4) . .
O1 C1 C2 118.3(4) . .
O2 C1 C2 119.0(4) . .
C7 C2 C3 119.5(4) . .
C7 C2 C1 121.3(4) . .
C3 C2 C1 119.2(4) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 118.1(4) . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
N1 C5 C4 127.6(5) . .
N1 C5 C6 109.9(4) . .
C4 C5 C6 122.5(5) . .
C7 C6 C5 119.2(4) . .
C7 C6 C8 134.0(4) . .
C5 C6 C8 106.8(4) . .
C6 C7 C2 120.4(4) . .
C6 C7 H7A 119.8 . .
C2 C7 H7A 119.8 . .
C13 C8 C9 119.8(5) . .
C13 C8 C6 135.4(4) . .
C9 C8 C6 104.9(4) . .
N1 C9 C8 110.3(5) . .
N1 C9 C10 129.4(5) . .
C8 C9 C10 120.3(5) . .
C11 C10 C9 117.3(5) . .
C11 C10 H10A 121.4 . .
C9 C10 H10A 121.4 . .
C10 C11 C12 123.9(5) . .
C10 C11 H11A 118.1 . .
C12 C11 H11A 118.1 . .
C11 C12 C13 118.3(4) . .
C11 C12 C14 121.0(4) . .
C13 C12 C14 120.7(4) . .
C8 C13 C12 120.5(4) . .
C8 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
O3 C14 O4 122.3(4) . .
O3 C14 C12 119.4(4) . .
O4 C14 C12 118.3(4) . .
O5 C15 O6 122.2(4) . .
O5 C15 C16 119.4(4) . .
O6 C15 C16 118.5(4) . .
C21 C16 C17 119.9(5) . .
C21 C16 C15 120.2(4) . .
C17 C16 C15 119.9(4) . .
C18 C17 C16 121.7(5) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C17 C18 C19 118.1(5) . .
C17 C18 H18A 121.0 . .
C19 C18 H18A 121.0 . .
N2 C19 C18 129.1(5) . .
N2 C19 C20 109.1(4) . .
C18 C19 C20 121.8(5) . .
C21 C20 C19 119.5(5) . .
C21 C20 C22 133.7(5) . .
C19 C20 C22 106.7(4) . .
C20 C21 C16 118.9(5) . .
C20 C21 H21A 120.5 . .
C16 C21 H21A 120.5 . .
C27 C22 C23 119.7(5) . .
C27 C22 C20 134.6(5) . .
C23 C22 C20 105.6(4) . .
N2 C23 C22 109.5(4) . .
N2 C23 C24 130.3(5) . .
C22 C23 C24 120.2(5) . .
C25 C24 C23 119.3(5) . .
C25 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
C24 C25 C26 120.4(5) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C25 C26 C27 121.2(5) . .
C25 C26 C28 118.7(4) . .
C27 C26 C28 120.1(4) . .
C22 C27 C26 119.1(5) . .
C22 C27 H27A 120.5 . .
C26 C27 H27A 120.5 . .
O8 C28 O7 122.3(4) . .
O8 C28 C26 118.9(4) . .
O7 C28 C26 118.8(4) . .
C29 O9 C29' 68.3(2) . .
C29 O9 Mo1 140.6(2) . .
C29' O9 Mo1 147.0(2) . .
C29 N3 C30 121.20(11) . .
C29 N3 C33 119.23(11) . .
C30 N3 C33 116.47(11) . .
C29 N4 C32 121.89(10) . .
C29 N4 C34 119.71(8) . .
C32 N4 C34 117.14(9) . .
C29 N4 H34E 155.0 . .
O9 C29 N4 120.00(8) . .
O9 C29 N3 119.94(8) . .
N4 C29 N3 120.06(7) . .
N3 C30 C31 109.34(10) . .
N3 C30 H30A 109.8 . .
C31 C30 H30A 109.8 . .
N3 C30 H30B 109.8 . .
C31 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
C30 C31 C32 109.41(10) . .
C30 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
C30 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
N4 C32 C31 109.55(10) . .
N4 C32 H32A 109.8 . .
C31 C32 H32A 109.8 . .
N4 C32 H32B 109.8 . .
C31 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
N3 C33 H33A 109.5 . .
N3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29' N3' C30' 121.82(8) . .
C29' N3' C33' 119.88(11) . .
C30' N3' C33' 117.12(10) . .
C29' N4' C32' 121.42(11) . .
C29' N4' C34 119.56(9) . .
C32' N4' C34 116.80(10) . .
O9 C29' N3' 120.05(8) . .
O9 C29' N4' 119.98(8) . .
N3' C29' N4' 119.97(7) . .
N3' C30' C31' 109.55(10) . .
N3' C30' H30C 109.8 . .
C31' C30' H30C 109.8 . .
N3' C30' H30D 109.8 . .
C31' C30' H30D 109.8 . .
H30C C30' H30D 108.2 . .
C30' C31' C32' 109.43(10) . .
C30' C31' H31C 109.8 . .
C32' C31' H31C 109.8 . .
C30' C31' H31D 109.8 . .
C32' C31' H31D 109.8 . .
H31C C31' H31D 108.2 . .
N4' C32' C31' 109.44(10) . .
N4' C32' H32C 109.8 . .
C31' C32' H32C 109.8 . .
N4' C32' H32D 109.8 . .
C31' C32' H32D 109.8 . .
H32C C32' H32D 108.2 . .
N3' C33' H33D 109.5 . .
N3' C33' H33E 109.5 . .
H33D C33' H33E 109.5 . .
N3' C33' H33F 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
N4 C34 N4' 64.9(4) . .
N4 C34 H34A 109.5 . .
N4' C34 H34A 85.6 . .
N4 C34 H34B 109.5 . .
N4' C34 H34B 62.3 . .
H34A C34 H34B 109.5 . .
N4 C34 H34C 109.5 . .
N4' C34 H34C 164.8 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N4 C34 H34D 89.0 . .
N4' C34 H34D 109.5 . .
H34B C34 H34D 150.8 . .
N4 C34 H34E 59.2 . .
N4' C34 H34E 109.1 . .
H34A C34 H34E 151.0 . .
H34B C34 H34E 99.5 . .
H34C C34 H34E 58.1 . .
H34D C34 H34E 109.5 . .
N4 C34 H34F 161.3 . .
N4' C34 H34F 109.8 . .
H34A C34 H34F 87.4 . .
H34B C34 H34F 55.2 . .
H34C C34 H34F 70.7 . .
H34D C34 H34F 109.5 . .
H34E C34 H34F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O7 2.103(3) 2
Mo1 Mo2 2.1041(5) .
Mo1 O5 2.110(3) .
Mo1 O3 2.111(3) 11
Mo1 O1 2.111(3) .
Mo1 O9 2.383(3) .
Mo2 O2 2.094(3) .
Mo2 O4 2.096(3) 11
Mo2 O6 2.096(3) .
Mo2 O8 2.109(3) 2
O1 C1 1.246(4) .
O2 C1 1.260(4) .
O3 C14 1.255(4) .
O3 Mo1 2.111(3) 12
O4 C14 1.267(4) .
O4 Mo2 2.096(3) 12
O5 C15 1.257(4) .
O6 C15 1.262(4) .
O7 C28 1.264(4) .
O7 Mo1 2.103(3) 3
O8 C28 1.262(4) .
O8 Mo2 2.109(3) 3
N1 C5 1.358(6) .
N1 C9 1.369(6) .
N1 H1A 0.8800 .
N2 C19 1.370(6) .
N2 C23 1.372(6) .
N2 H2A 0.8800 .
C1 C2 1.472(6) .
C2 C7 1.397(6) .
C2 C3 1.404(6) .
C3 C4 1.410(6) .
C3 H3A 0.9500 .
C4 C5 1.375(6) .
C4 H4A 0.9500 .
C5 C6 1.390(6) .
C6 C7 1.383(6) .
C6 C8 1.447(6) .
C7 H7A 0.9500 .
C8 C13 1.377(6) .
C8 C9 1.400(6) .
C9 C10 1.423(7) .
C10 C11 1.348(6) .
C10 H10A 0.9500 .
C11 C12 1.389(6) .
C11 H11A 0.9500 .
C12 C13 1.389(6) .
C12 C14 1.472(6) .
C13 H13A 0.9500 .
C15 C16 1.489(6) .
C16 C21 1.385(6) .
C16 C17 1.389(6) .
C17 C18 1.351(6) .
C17 H17A 0.9500 .
C18 C19 1.378(6) .
C18 H18A 0.9500 .
C19 C20 1.385(6) .
C20 C21 1.377(6) .
C20 C22 1.462(7) .
C21 H21A 0.9500 .
C22 C27 1.385(6) .
C22 C23 1.390(6) .
C23 C24 1.403(6) .
C24 C25 1.364(6) .
C24 H24A 0.9500 .
C25 C26 1.375(6) .
C25 H25A 0.9500 .
C26 C27 1.386(6) .
C26 C28 1.478(6) .
C27 H27A 0.9500 .
O9 C29 1.2805(8) .
O9 C29' 1.2805(8) .
N3 C29 1.3393(8) .
N3 C30 1.4527(10) .
N3 C33 1.4713(9) .
N4 C29 1.3368(8) .
N4 C32 1.4483(9) .
N4 C34 1.4679(9) .
N4 H34E 1.2782 .
C30 C31 1.4888(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.4899(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
N3' C29' 1.3371(8) .
N3' C30' 1.4490(9) .
N3' C33' 1.4671(10) .
N4' C29' 1.3386(8) .
N4' C32' 1.4510(10) .
N4' C34 1.4691(9) .
C30' C31' 1.4890(10) .
C30' H30C 0.9900 .
C30' H30D 0.9900 .
C31' C32' 1.4895(10) .
C31' H31C 0.9900 .
C31' H31D 0.9900 .
C32' H32C 0.9900 .
C32' H32D 0.9900 .
C33' H33D 0.9800 .
C33' H33E 0.9800 .
C33' H33F 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 H34D 0.9595 .
C34 H34E 0.9601 .
C34 H34F 0.9599 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.012 -0.001 29373 6501 ' '
