#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:07:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029897.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_7029897
loop_
_publ_author_name
'Janes, Trevor'
'Rawson, Jeremy M.'
'Song, Datong'
_publ_section_title
;
 Syntheses and structures of Li, Fe, and Mo derivatives of
 N,N'-bis(2,6-diisopropylphenyl)-o-phenylenediamine.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10640
_journal_page_last               10648
_journal_paper_doi               10.1039/c3dt51063h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C76 H108 Cl2 Li2 Mo N4 O4'
_chemical_formula_weight         1322.38
_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                 118.185(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8154(18)
_cell_length_b                   25.039(3)
_cell_length_c                   16.3773(13)
_cell_measurement_reflns_used    23017
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.51
_cell_volume                     7885.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23017
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0820
_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)+(0.0956P)²+4.1732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                4470
_reflns_number_total             6890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51063h.txt
_cod_data_source_block           tj16-sr-sr
_cod_original_cell_volume        7885.3(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029897
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
Mo1 Mo 1.0000 0.13689(2) 0.2500 0.0215(2) Uani 1 2 d S . .
Li1 Li 0.7746(4) 0.1805(3) 0.2807(5) 0.0287(19) Uani 1 1 d . A .
Cl1 Cl 0.90839(6) 0.20775(5) 0.17200(7) 0.0230(3) Uani 1 1 d . . .
O1 O 0.7164(2) 0.16646(16) 0.3393(3) 0.0450(10) Uani 1 1 d . . .
O2 O 0.72572(18) 0.24189(15) 0.2008(2) 0.0376(9) Uani 1 1 d . . .
N1 N 0.8771(2) 0.18674(15) 0.3738(2) 0.0222(9) Uani 1 1 d . . .
N2 N 0.8054(2) 0.11159(15) 0.2439(2) 0.0233(9) Uani 1 1 d . . .
C1 C 0.9714(3) 0.3209(2) 0.3388(4) 0.0468(15) Uani 1 1 d . . .
H1A H 1.0069 0.2932 0.3539 0.070 Uiso 1 1 calc R . .
H1B H 0.9914 0.3511 0.3813 0.070 Uiso 1 1 calc R . .
H1C H 0.9552 0.3330 0.2750 0.070 Uiso 1 1 calc R . .
C2 C 0.9098(3) 0.2979(2) 0.3485(3) 0.0324(13) Uani 1 1 d . A .
H2A H 0.8882 0.2690 0.3011 0.039 Uiso 1 1 calc R . .
C3 C 0.8551(3) 0.3415(2) 0.3264(4) 0.0446(15) Uani 1 1 d . . .
H3A H 0.8159 0.3271 0.3329 0.067 Uiso 1 1 calc R . .
H3B H 0.8387 0.3541 0.2628 0.067 Uiso 1 1 calc R . .
H3C H 0.8758 0.3714 0.3695 0.067 Uiso 1 1 calc R . .
C4 C 0.9608(3) 0.1029(3) 0.5694(4) 0.0545(17) Uani 1 1 d . . .
H4A H 0.9758 0.1055 0.5218 0.082 Uiso 1 1 calc R . .
H4B H 0.9423 0.0670 0.5681 0.082 Uiso 1 1 calc R . .
H4C H 1.0005 0.1095 0.6305 0.082 Uiso 1 1 calc R . .
C5 C 0.9043(3) 0.1442(2) 0.5504(3) 0.0431(15) Uani 1 1 d . A .
H5A H 0.8632 0.1345 0.4901 0.052 Uiso 1 1 calc R . .
C6 C 0.8816(3) 0.1399(3) 0.6260(4) 0.0574(18) Uani 1 1 d . . .
H6A H 0.8510 0.1699 0.6203 0.086 Uiso 1 1 calc R . .
H6B H 0.9227 0.1408 0.6871 0.086 Uiso 1 1 calc R . .
H6C H 0.8566 0.1063 0.6186 0.086 Uiso 1 1 calc R . .
C7 C 0.9135(2) 0.2209(2) 0.4527(3) 0.0252(12) Uani 1 1 d . A .
C8 C 0.9308(2) 0.2733(2) 0.4432(3) 0.0284(12) Uani 1 1 d . . .
C9 C 0.9654(3) 0.3049(2) 0.5225(3) 0.0399(14) Uani 1 1 d . A .
H9A H 0.9786 0.3404 0.5170 0.048 Uiso 1 1 calc R . .
C10 C 0.9807(3) 0.2850(3) 0.6096(3) 0.0504(17) Uani 1 1 d . . .
H10A H 1.0046 0.3064 0.6634 0.060 Uiso 1 1 calc R A .
C11 C 0.9607(3) 0.2342(3) 0.6163(3) 0.0476(16) Uani 1 1 d . A .
H11A H 0.9706 0.2211 0.6757 0.057 Uiso 1 1 calc R . .
C12 C 0.9264(3) 0.2005(2) 0.5401(3) 0.0332(13) Uani 1 1 d . . .
C13 C 0.6824(5) 0.1196(3) -0.0528(4) 0.091(3) Uani 1 1 d . . .
H13A H 0.6411 0.0971 -0.0854 0.137 Uiso 1 1 calc R . .
H13B H 0.7208 0.1047 -0.0608 0.137 Uiso 1 1 calc R . .
H13C H 0.6721 0.1559 -0.0784 0.137 Uiso 1 1 calc R . .
C14 C 0.7028(3) 0.1213(2) 0.0493(3) 0.0451(16) Uani 1 1 d . A .
H14A H 0.7413 0.1451 0.0817 0.054 Uiso 1 1 d R . .
C15 C 0.6394(4) 0.1441(3) 0.0571(5) 0.0663(19) Uani 1 1 d . . .
H15A H 0.6521 0.1496 0.1211 0.099 Uiso 1 1 d R . .
H15B H 0.6014 0.1193 0.0303 0.099 Uiso 1 1 d R . .
H15C H 0.6257 0.1775 0.0246 0.099 Uiso 1 1 d R . .
C16 C 0.8822(4) -0.0331(3) 0.3723(5) 0.087(3) Uani 1 1 d . . .
H16D H 0.9032 -0.0320 0.3310 0.131 Uiso 1 1 calc R . .
H16E H 0.8589 -0.0676 0.3655 0.131 Uiso 1 1 calc R . .
H16F H 0.9185 -0.0286 0.4365 0.131 Uiso 1 1 calc R . .
C17 C 0.8293(3) 0.0116(2) 0.3469(4) 0.0482(16) Uani 1 1 d . A .
H17A H 0.8556 0.0460 0.3677 0.058 Uiso 1 1 calc R . .
C18 C 0.7869(4) 0.0050(4) 0.3991(5) 0.094(3) Uani 1 1 d . . .
H18A H 0.8186 0.0002 0.4653 0.142 Uiso 1 1 calc R . .
H18B H 0.7566 -0.0263 0.3752 0.142 Uiso 1 1 calc R . .
H18C H 0.7584 0.0369 0.3901 0.142 Uiso 1 1 calc R . .
C19 C 0.7710(3) 0.0643(2) 0.1954(3) 0.0310(12) Uani 1 1 d . A .
C20 C 0.7819(3) 0.0156(2) 0.2436(4) 0.0358(13) Uani 1 1 d . . .
C21 C 0.7455(3) -0.0291(2) 0.1951(5) 0.0506(16) Uani 1 1 d . A .
H21A H 0.7520 -0.0618 0.2275 0.061 Uiso 1 1 calc R . .
C22 C 0.7006(4) -0.0277(3) 0.1025(5) 0.0604(19) Uani 1 1 d . . .
H22A H 0.6775 -0.0593 0.0709 0.072 Uiso 1 1 calc R A .
C23 C 0.6889(3) 0.0199(3) 0.0550(4) 0.0585(19) Uani 1 1 d . A .
H23A H 0.6574 0.0207 -0.0095 0.070 Uiso 1 1 calc R . .
C24 C 0.7224(3) 0.0673(2) 0.0995(3) 0.0371(14) Uani 1 1 d . . .
C25 C 0.9133(2) 0.15487(19) 0.3491(3) 0.0214(11) Uani 1 1 d . A .
C26 C 0.9864(2) 0.1548(2) 0.3809(3) 0.0239(11) Uani 1 1 d . . .
H26A H 1.0132 0.1857 0.4202 0.029 Uiso 1 1 calc R A .
C27 C 1.0249(3) 0.1067(2) 0.3893(3) 0.0273(12) Uani 1 1 d . A .
H27A H 1.0735 0.1007 0.4396 0.033 Uiso 1 1 calc R . .
C28 C 0.9860(3) 0.0678(2) 0.3232(3) 0.0313(13) Uani 1 1 d . . .
H28A H 1.0073 0.0325 0.3227 0.038 Uiso 1 1 calc R A .
C29 C 0.9155(3) 0.07980(19) 0.2547(3) 0.0276(12) Uani 1 1 d . A .
H29A H 0.8915 0.0540 0.2025 0.033 Uiso 1 1 calc R . .
C30 C 0.8730(3) 0.11367(18) 0.2773(3) 0.0228(11) Uani 1 1 d . A .
C31A C 0.6590(8) 0.1229(6) 0.2997(10) 0.045(4) Uiso 0.50 1 d P A 1
H31A H 0.6179 0.1359 0.2433 0.054 Uiso 0.50 1 calc PR A 1
H31B H 0.6767 0.0902 0.2841 0.054 Uiso 0.50 1 calc PR A 1
C32A C 0.6411(8) 0.1124(6) 0.3762(10) 0.051(4) Uiso 0.50 1 d P A 1
H32A H 0.6466 0.0741 0.3928 0.062 Uiso 0.50 1 calc PR A 1
H32B H 0.5924 0.1230 0.3571 0.062 Uiso 0.50 1 calc PR A 1
C33A C 0.6923(6) 0.1466(5) 0.4591(8) 0.029(3) Uiso 0.50 1 d P A 1
H33A H 0.6696 0.1621 0.4937 0.035 Uiso 0.50 1 calc PR A 1
H33B H 0.7335 0.1257 0.5021 0.035 Uiso 0.50 1 calc PR A 1
C34A C 0.7113(6) 0.1893(5) 0.4094(7) 0.027(3) Uiso 0.50 1 d P A 1
H34A H 0.6750 0.2174 0.3857 0.032 Uiso 0.50 1 calc PR A 1
H34B H 0.7561 0.2061 0.4527 0.032 Uiso 0.50 1 calc PR A 1
C31B C 0.6614(9) 0.1373(7) 0.3218(11) 0.058(5) Uiso 0.50 1 d P A 2
H31C H 0.6613 0.1045 0.2881 0.069 Uiso 0.50 1 calc PR A 2
H31D H 0.6184 0.1577 0.2828 0.069 Uiso 0.50 1 calc PR A 2
C32B C 0.6641(9) 0.1231(6) 0.4131(11) 0.056(4) Uiso 0.50 1 d P A 2
H32C H 0.6938 0.0914 0.4416 0.067 Uiso 0.50 1 calc PR A 2
H32D H 0.6170 0.1162 0.4057 0.067 Uiso 0.50 1 calc PR A 2
C33B C 0.6965(7) 0.1742(6) 0.4706(9) 0.052(4) Uiso 0.50 1 d P A 2
H33C H 0.6602 0.1953 0.4761 0.063 Uiso 0.50 1 calc PR A 2
H33D H 0.7328 0.1646 0.5337 0.063 Uiso 0.50 1 calc PR A 2
C34B C 0.7276(8) 0.2062(6) 0.4221(9) 0.046(4) Uiso 0.50 1 d P A 2
H34C H 0.7775 0.2135 0.4632 0.055 Uiso 0.50 1 calc PR A 2
H34D H 0.7026 0.2404 0.3983 0.055 Uiso 0.50 1 calc PR A 2
C35 C 0.7361(3) 0.2651(2) 0.1266(3) 0.0403(14) Uani 1 1 d . A .
H35A H 0.7253 0.2386 0.0768 0.048 Uiso 1 1 calc R . .
H35B H 0.7849 0.2769 0.1506 0.048 Uiso 1 1 calc R . .
C36 C 0.6866(3) 0.3128(3) 0.0899(4) 0.0538(17) Uani 1 1 d . . .
H36A H 0.7092 0.3460 0.1236 0.065 Uiso 1 1 calc R A .
H36B H 0.6700 0.3182 0.0228 0.065 Uiso 1 1 calc R . .
C37 C 0.6279(3) 0.2962(3) 0.1087(4) 0.0562(17) Uani 1 1 d . A .
H37A H 0.5949 0.2721 0.0596 0.067 Uiso 1 1 calc R . .
H37B H 0.6023 0.3276 0.1138 0.067 Uiso 1 1 calc R . .
C38 C 0.6660(3) 0.2673(3) 0.2005(4) 0.0512(16) Uani 1 1 d . A .
H38A H 0.6810 0.2929 0.2525 0.061 Uiso 1 1 calc R . .
H38B H 0.6354 0.2402 0.2067 0.061 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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
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
C28 Mo1 C28 76.7(3) 2_755 .
C28 Mo1 C27 37.07(18) 2_755 2_755
C28 Mo1 C27 105.2(2) . 2_755
C28 Mo1 C27 105.2(2) 2_755 .
C28 Mo1 C27 37.07(18) . .
C27 Mo1 C27 140.1(3) 2_755 .
C28 Mo1 C26 139.23(18) 2_755 .
C28 Mo1 C26 62.81(18) . .
C27 Mo1 C26 158.93(18) 2_755 .
C27 Mo1 C26 36.64(17) . .
C28 Mo1 C26 62.81(18) 2_755 2_755
C28 Mo1 C26 139.23(18) . 2_755
C27 Mo1 C26 36.64(17) 2_755 2_755
C27 Mo1 C26 158.93(18) . 2_755
C26 Mo1 C26 157.9(2) . 2_755
C28 Mo1 C29 81.59(17) 2_755 .
C28 Mo1 C29 36.64(17) . .
C27 Mo1 C29 90.67(17) 2_755 .
C27 Mo1 C29 64.87(17) . .
C26 Mo1 C29 69.38(17) . .
C26 Mo1 C29 125.73(16) 2_755 .
C28 Mo1 C29 36.64(17) 2_755 2_755
C28 Mo1 C29 81.59(17) . 2_755
C27 Mo1 C29 64.87(17) 2_755 2_755
C27 Mo1 C29 90.67(17) . 2_755
C26 Mo1 C29 125.73(16) . 2_755
C26 Mo1 C29 69.38(17) 2_755 2_755
C29 Mo1 C29 105.5(2) . 2_755
C28 Mo1 Cl1 123.15(13) 2_755 2_755
C28 Mo1 Cl1 123.79(14) . 2_755
C27 Mo1 Cl1 120.81(13) 2_755 2_755
C27 Mo1 Cl1 88.17(13) . 2_755
C26 Mo1 Cl1 79.30(13) . 2_755
C26 Mo1 Cl1 85.19(12) 2_755 2_755
C29 Mo1 Cl1 148.52(11) . 2_755
C29 Mo1 Cl1 89.91(12) 2_755 2_755
C28 Mo1 Cl1 123.79(14) 2_755 .
C28 Mo1 Cl1 123.15(13) . .
C27 Mo1 Cl1 88.17(13) 2_755 .
C27 Mo1 Cl1 120.81(13) . .
C26 Mo1 Cl1 85.19(12) . .
C26 Mo1 Cl1 79.30(13) 2_755 .
C29 Mo1 Cl1 89.91(12) . .
C29 Mo1 Cl1 148.52(11) 2_755 .
Cl1 Mo1 Cl1 90.59(6) 2_755 .
O1 Li1 O2 101.1(4) . .
O1 Li1 N1 112.7(4) . .
O2 Li1 N1 119.8(4) . .
O1 Li1 N2 111.9(4) . .
O2 Li1 N2 127.8(4) . .
N1 Li1 N2 83.6(3) . .
C34A O1 C31A 106.5(8) . .
C31B O1 C34B 106.7(9) . .
C31B O1 Li1 137.0(8) . .
C34A O1 Li1 133.2(6) . .
C31A O1 Li1 120.2(6) . .
C34B O1 Li1 115.4(6) . .
C38 O2 C35 108.4(4) . .
C38 O2 Li1 123.2(4) . .
C35 O2 Li1 127.9(4) . .
C25 N1 C7 118.8(4) . .
C25 N1 Li1 109.3(4) . .
C7 N1 Li1 131.7(4) . .
C30 N2 C19 117.3(4) . .
C30 N2 Li1 107.8(4) . .
C19 N2 Li1 134.9(4) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C8 C2 C3 110.8(4) . .
C8 C2 C1 113.5(4) . .
C3 C2 C1 109.2(5) . .
C8 C2 H2A 107.7 . .
C3 C2 H2A 107.7 . .
C1 C2 H2A 107.7 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C4 C5 C12 112.6(5) . .
C4 C5 C6 108.9(4) . .
C12 C5 C6 113.1(5) . .
C4 C5 H5A 107.3 . .
C12 C5 H5A 107.3 . .
C6 C5 H5A 107.3 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C12 121.1(4) . .
C8 C7 N1 121.6(4) . .
C12 C7 N1 117.1(4) . .
C7 C8 C9 119.0(5) . .
C7 C8 C2 121.7(4) . .
C9 C8 C2 119.2(5) . .
C10 C9 C8 120.7(6) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C11 C10 C9 118.9(5) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 123.2(5) . .
C10 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C11 C12 C7 116.9(5) . .
C11 C12 C5 121.6(4) . .
C7 C12 C5 121.5(4) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C13 C14 C24 115.4(5) . .
C13 C14 C15 106.9(5) . .
C24 C14 C15 108.2(5) . .
C13 C14 H14A 110.7 . .
C24 C14 H14A 107.6 . .
C15 C14 H14A 107.8 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.6 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.3 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 H16D 109.5 . .
C17 C16 H16E 109.5 . .
H16D C16 H16E 109.5 . .
C17 C16 H16F 109.5 . .
H16D C16 H16F 109.5 . .
H16E C16 H16F 109.5 . .
C20 C17 C16 112.6(5) . .
C20 C17 C18 110.8(5) . .
C16 C17 C18 110.3(6) . .
C20 C17 H17A 107.6 . .
C16 C17 H17A 107.6 . .
C18 C17 H17A 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 120.3(5) . .
C20 C19 N2 120.1(4) . .
C24 C19 N2 119.5(5) . .
C21 C20 C19 118.6(5) . .
C21 C20 C17 119.4(5) . .
C19 C20 C17 122.0(5) . .
C22 C21 C20 122.2(6) . .
C22 C21 H21A 118.9 . .
C20 C21 H21A 118.9 . .
C21 C22 C23 119.6(6) . .
C21 C22 H22A 120.2 . .
C23 C22 H22A 120.2 . .
C22 C23 C24 121.6(6) . .
C22 C23 H23A 119.2 . .
C24 C23 H23A 119.2 . .
C23 C24 C19 117.6(5) . .
C23 C24 C14 121.4(5) . .
C19 C24 C14 120.7(5) . .
N1 C25 C26 128.3(4) . .
N1 C25 C30 116.4(4) . .
C26 C25 C30 115.3(4) . .
C25 C26 C27 122.6(5) . .
C25 C26 Mo1 105.6(3) . .
C27 C26 Mo1 66.8(2) . .
C25 C26 H26A 116.6 . .
C27 C26 H26A 116.6 . .
Mo1 C26 H26A 116.6 . .
C28 C27 C26 113.2(4) . .
C28 C27 Mo1 71.2(3) . .
C26 C27 Mo1 76.6(3) . .
C28 C27 H27A 123.3 . .
C26 C27 H27A 123.3 . .
Mo1 C27 H27A 123.3 . .
C27 C28 C29 119.3(5) . .
C27 C28 Mo1 71.8(3) . .
C29 C28 Mo1 77.6(3) . .
C27 C28 H28A 120.4 . .
C29 C28 H28A 120.4 . .
Mo1 C28 H28A 120.4 . .
C30 C29 C28 120.4(4) . .
C30 C29 Mo1 105.1(3) . .
C28 C29 Mo1 65.7(3) . .
C30 C29 H29A 117.7 . .
C28 C29 H29A 117.7 . .
Mo1 C29 H29A 117.7 . .
N2 C30 C29 127.5(4) . .
N2 C30 C25 118.9(4) . .
C29 C30 C25 113.6(5) . .
N2 C30 Li1 45.2(3) . .
C32A C31A O1 104.5(11) . .
C32A C31A H31A 110.9 . .
O1 C31A H31A 110.9 . .
C32A C31A H31B 110.9 . .
O1 C31A H31B 110.9 . .
H31A C31A H31B 108.9 . .
C31A C32A C33A 105.7(11) . .
C31A C32A H32A 110.6 . .
C33A C32A H32A 110.6 . .
C31A C32A H32B 110.6 . .
C33A C32A H32B 110.6 . .
H32A C32A H32B 108.7 . .
C34A C33A C32A 100.7(9) . .
C34A C33A H33A 111.6 . .
C32A C33A H33A 111.6 . .
C34A C33A H33B 111.6 . .
C32A C33A H33B 111.6 . .
H33A C33A H33B 109.4 . .
O1 C34A C33A 108.4(10) . .
O1 C34A H34A 110.0 . .
C33A C34A H34A 110.0 . .
O1 C34A H34B 110.0 . .
C33A C34A H34B 110.0 . .
H34A C34A H34B 108.4 . .
O1 C31B C32B 108.1(13) . .
O1 C31B H31C 110.1 . .
C32B C31B H31C 110.1 . .
O1 C31B H31D 110.1 . .
C32B C31B H31D 110.1 . .
H31C C31B H31D 108.4 . .
C31B C32B C33B 101.5(12) . .
C31B C32B H32C 111.5 . .
C33B C32B H32C 111.5 . .
C31B C32B H32D 111.5 . .
C33B C32B H32D 111.5 . .
H32C C32B H32D 109.3 . .
C34B C33B C32B 108.1(11) . .
C34B C33B H33C 110.1 . .
C32B C33B H33C 110.1 . .
C34B C33B H33D 110.1 . .
C32B C33B H33D 110.1 . .
H33C C33B H33D 108.4 . .
C33B C34B O1 100.9(10) . .
C33B C34B H34C 111.6 . .
O1 C34B H34C 111.6 . .
C33B C34B H34D 111.6 . .
O1 C34B H34D 111.6 . .
H34C C34B H34D 109.4 . .
O2 C35 C36 106.3(4) . .
O2 C35 H35A 110.5 . .
C36 C35 H35A 110.5 . .
O2 C35 H35B 110.5 . .
C36 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
C37 C36 C35 102.3(5) . .
C37 C36 H36A 111.3 . .
C35 C36 H36A 111.3 . .
C37 C36 H36B 111.3 . .
C35 C36 H36B 111.3 . .
H36A C36 H36B 109.2 . .
C36 C37 C38 102.3(5) . .
C36 C37 H37A 111.3 . .
C38 C37 H37A 111.3 . .
C36 C37 H37B 111.3 . .
C38 C37 H37B 111.3 . .
H37A C37 H37B 109.2 . .
O2 C38 C37 106.5(4) . .
O2 C38 H38A 110.4 . .
C37 C38 H38A 110.4 . .
O2 C38 H38B 110.4 . .
C37 C38 H38B 110.4 . .
H38A C38 H38B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C28 2.205(5) 2_755
Mo1 C28 2.205(5) .
Mo1 C27 2.213(4) 2_755
Mo1 C27 2.213(4) .
Mo1 C26 2.341(4) .
Mo1 C26 2.341(4) 2_755
Mo1 C29 2.363(5) .
Mo1 C29 2.363(5) 2_755
Mo1 Cl1 2.5224(12) 2_755
Mo1 Cl1 2.5224(12) .
Li1 O1 1.954(8) .
Li1 O2 1.973(9) .
Li1 N1 2.032(9) .
Li1 N2 2.043(9) .
O1 C31B 1.314(17) .
O1 C34A 1.333(11) .
O1 C31A 1.551(15) .
O1 C34B 1.605(14) .
O2 C38 1.448(6) .
O2 C35 1.457(6) .
N1 C25 1.313(6) .
N1 C7 1.437(6) .
N2 C30 1.310(6) .
N2 C19 1.426(6) .
C1 C2 1.537(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C8 1.524(7) .
C2 C3 1.530(7) .
C2 H2A 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.524(8) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C12 1.525(8) .
C5 C6 1.539(7) .
C5 H5A 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.394(7) .
C7 C12 1.418(6) .
C8 C9 1.398(7) .
C9 C10 1.395(8) .
C9 H9A 0.9500 .
C10 C11 1.367(8) .
C10 H10A 0.9500 .
C11 C12 1.394(7) .
C11 H11A 0.9500 .
C13 C14 1.515(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C24 1.536(8) .
C14 C15 1.557(9) .
C14 H14A 0.9601 .
C15 H15A 0.9601 .
C15 H15B 0.9601 .
C15 H15C 0.9599 .
C16 C17 1.517(9) .
C16 H16D 0.9800 .
C16 H16E 0.9800 .
C16 H16F 0.9800 .
C17 C20 1.514(8) .
C17 C18 1.537(8) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.409(7) .
C19 C24 1.423(7) .
C20 C21 1.386(8) .
C21 C22 1.363(9) .
C21 H21A 0.9500 .
C22 C23 1.380(9) .
C22 H22A 0.9500 .
C23 C24 1.403(8) .
C23 H23A 0.9500 .
C25 C26 1.425(7) .
C25 C30 1.498(7) .
C26 C27 1.437(7) .
C26 H26A 1.0000 .
C27 C28 1.404(7) .
C27 H27A 1.0000 .
C28 C29 1.444(7) .
C28 H28A 1.0000 .
C29 C30 1.428(6) .
C29 H29A 1.0000 .
C31A C32A 1.503(19) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A C33A 1.547(17) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.515(15) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C31B C32B 1.51(2) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B C33B 1.55(2) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B C34B 1.498(18) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35 C36 1.530(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.511(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.514(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
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 0.000 0.500 -0.010 440 144 ' '
2 0.500 0.000 0.007 440 144 ' '
3 0.500 0.450 0.250 14 3 ' '
4 1.000 0.950 0.250 14 3 ' '
5 0.500 0.550 0.750 14 3 ' '
6 1.000 0.050 0.750 14 3 ' '
