#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101632.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_4101632
loop_
_publ_author_name
'Zhang, Jin'
'Hao, Jian'
'Wei, Yongge'
'Xiao, Fengping'
'Yin, Panchao'
'Wang, Longsheng'
_publ_section_title
;
 Nanoscale chiral rod-like molecular triads assembled from achiral
 polyoxometalates.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14
_journal_page_last               15
_journal_paper_doi               10.1021/ja907535g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C62 H135 Mn0.5 Mo9 N5.5 O30'
_chemical_formula_weight         2328.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.174(3)
_cell_length_b                   18.174(3)
_cell_length_c                   49.125(10)
_cell_measurement_reflns_used    60568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     14052(4)
_computing_cell_refinement       'Rigaku RAPID AUTO Ver2.30'
_computing_data_collection       'Rigaku RAPID AUTO Ver2.30'
_computing_data_reduction        'Rigaku RAPID AUTO Ver2.30'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       Oscillation
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            98862
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.5631
_exptl_absorpt_correction_T_min  0.4233
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_coef       0.00085(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         18345
_refine_ls_number_restraints     554
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0568
_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)+(0.0510P)²+22.6759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                12564
_reflns_number_total             18345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907535g_si_003.cif
_cod_data_source_block           zj
_cod_original_cell_volume        14051(4)
_cod_original_formula_sum        'C62 H135 Mn0.50 Mo9 N5.50 O30'
_cod_database_code               4101632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.33900(5) -0.34522(4) 0.889230(13) 0.0687(2) Uani 1 1 d . . .
Mo2 Mo 0.40591(7) -0.47571(7) 0.902570(19) 0.0912(3) Uani 1 1 d . . .
Mo3 Mo 0.34038(6) -0.40062(6) 0.951750(14) 0.0791(2) Uani 1 1 d . . .
Mo4 Mo 0.22576(7) -0.54051(6) 0.870360(17) 0.0936(3) Uani 1 1 d . . .
Mo5 Mo 0.16054(6) -0.46515(7) 0.919960(19) 0.0898(3) Uani 1 1 d . . .
Mo6 Mo 0.22600(8) -0.60040(6) 0.93346(2) 0.1035(3) Uani 1 1 d . . .
Mo7 Mo 0.32352(7) 0.0000 0.8333 0.0744(3) Uani 1 2 d S . .
Mo8 Mo 0.45694(6) 0.08140(5) 0.886500(14) 0.0736(2) Uani 1 1 d . . .
Mo9 Mo 0.64205(6) 0.08113(5) 0.886890(14) 0.0734(2) Uani 1 1 d . . .
Mo10 Mo 0.69448(7) 0.0000 0.8333 0.0749(3) Uani 1 2 d S . .
Mn1 Mn 0.50970(11) 0.0000 0.8333 0.0572(4) Uani 1 2 d S . .
O1 O 0.2838(4) -0.4683(3) 0.91088(10) 0.0693(14) Uani 1 1 d . . .
O2 O 0.4922(6) -0.4823(7) 0.8972(2) 0.133(3) Uani 1 1 d . . .
O3 O 0.3842(6) -0.3523(5) 0.98108(12) 0.108(3) Uani 1 1 d . . .
O4 O 0.1835(7) -0.5950(5) 0.84137(16) 0.144(4) Uani 1 1 d . . .
O5 O 0.0742(5) -0.4597(7) 0.92670(19) 0.135(3) Uani 1 1 d . . .
O6 O 0.1805(7) -0.6944(5) 0.94934(19) 0.142(4) Uani 1 1 d . . .
O7 O 0.4297(4) -0.3728(4) 0.88625(12) 0.0834(18) Uani 1 1 d . . .
O8 O 0.3771(4) -0.3107(4) 0.92667(10) 0.0745(15) Uani 1 1 d . . .
O9 O 0.2293(4) -0.3628(4) 0.90053(12) 0.0844(17) Uani 1 1 d . . .
O10 O 0.2822(4) -0.4252(4) 0.86001(10) 0.0807(18) Uani 1 1 d . . .
O11 O 0.3325(5) -0.5334(4) 0.87135(13) 0.094(2) Uani 1 1 d . . .
O12 O 0.4264(5) -0.4211(5) 0.93714(13) 0.095(2) Uani 1 1 d . . .
O13 O 0.2339(5) -0.4081(5) 0.95146(12) 0.090(2) Uani 1 1 d . . .
O14 O 0.1381(4) -0.5218(5) 0.88549(14) 0.100(2) Uani 1 1 d . . .
O15 O 0.3325(5) -0.5815(5) 0.92236(15) 0.103(2) Uani 1 1 d . . .
O16 O 0.2825(5) -0.5184(5) 0.96206(13) 0.100(2) Uani 1 1 d . . .
O17 O 0.1404(5) -0.5691(5) 0.93612(15) 0.108(3) Uani 1 1 d . . .
O18 O 0.1894(6) -0.6307(4) 0.89629(16) 0.116(3) Uani 1 1 d . . .
O19 O 0.2417(4) -0.0514(5) 0.85505(14) 0.092(2) Uani 1 1 d . . .
O20 O 0.5096(5) 0.1835(5) 0.89775(13) 0.094(2) Uani 1 1 d . . .
O21 O 0.3765(5) 0.0276(5) 0.90830(12) 0.097(2) Uani 1 1 d . . .
O22 O 0.6746(5) 0.0324(5) 0.90914(12) 0.093(2) Uani 1 1 d . . .
O23 O 0.6945(5) 0.1826(4) 0.89717(13) 0.098(2) Uani 1 1 d . . .
O24 O 0.7243(5) -0.0523(5) 0.85457(15) 0.100(2) Uani 1 1 d . . .
O25 O 0.4034(4) 0.0946(4) 0.85481(11) 0.0732(16) Uani 1 1 d . . .
O26 O 0.5295(4) 0.0414(4) 0.89953(10) 0.0788(17) Uani 1 1 d . . .
O27 O 0.7100(4) 0.0933(4) 0.85530(11) 0.0717(15) Uani 1 1 d . . .
O28 O 0.4107(4) -0.0394(4) 0.85843(10) 0.0668(14) Uani 1 1 d . . .
O29 O 0.5640(4) 0.1084(3) 0.85355(9) 0.0653(13) Uani 1 1 d . . .
O30 O 0.5684(4) -0.0400(3) 0.85836(10) 0.0639(14) Uani 1 1 d . . .
N1 N 0.3855(5) -0.2489(4) 0.87304(13) 0.0752(19) Uani 1 1 d . . .
N2 N 0.0000 -0.5609(12) 0.6667 0.180(5) Uani 1 2 d SDU . .
N3 N -0.0510(9) -0.8113(9) 0.8785(3) 0.170(3) Uani 1 1 d DU . .
N4 N 0.0805(10) -0.3184(10) 0.8413(3) 0.241(4) Uani 1 1 d DU . .
N5 N -0.5487(7) -1.0889(5) 0.68687(14) 0.118(3) Uani 1 1 d DU . .
N6 N -0.204(3) -0.817(3) 0.6836(6) 0.331(14) Uani 1 1 d DU . .
C1 C 0.5176(6) -0.1234(5) 0.86972(18) 0.074(2) Uani 1 1 d . . .
H1A H 0.5182 -0.1192 0.8894 0.088 Uiso 1 1 calc R . .
H1B H 0.5423 -0.1581 0.8649 0.088 Uiso 1 1 calc R . .
C2 C 0.3778(7) -0.1231(6) 0.86917(17) 0.077(3) Uani 1 1 d . . .
H2A H 0.3189 -0.1576 0.8637 0.093 Uiso 1 1 calc R . .
H2B H 0.3793 -0.1202 0.8889 0.093 Uiso 1 1 calc R . .
C3 C 0.4195(6) -0.1840(5) 0.82886(15) 0.073(2) Uani 1 1 d . . .
H5A H 0.4479 -0.2156 0.8245 0.088 Uiso 1 1 calc R . .
H5B H 0.3600 -0.2190 0.8241 0.088 Uiso 1 1 calc R . .
C4 C 0.4268(6) -0.1661(5) 0.85977(14) 0.067(2) Uani 1 1 d . . .
C6 C -0.227(2) -0.8255(16) 0.7343(6) 0.246(10) Uani 1 1 d DU . .
H6A H -0.1799 -0.8187 0.7449 0.370 Uiso 1 1 calc R . .
H6B H -0.2765 -0.8791 0.7385 0.370 Uiso 1 1 calc R . .
H6C H -0.2385 -0.7803 0.7385 0.370 Uiso 1 1 calc R . .
C7 C -0.208(3) -0.823(3) 0.7059(8) 0.298(13) Uani 1 1 d DU . .
C111 C -0.6298(9) -1.1054(8) 0.6731(2) 0.123(4) Uani 1 1 d DU . .
H11A H -0.6157 -1.0635 0.6589 0.147 Uiso 1 1 calc R . .
H11B H -0.6557 -1.1609 0.6646 0.147 Uiso 1 1 calc R . .
C112 C -0.6923(13) -1.1026(14) 0.6914(3) 0.175(6) Uani 1 1 d DU . .
H11C H -0.6662 -1.0490 0.7011 0.210 Uiso 1 1 calc R . .
H11D H -0.7120 -1.1482 0.7046 0.210 Uiso 1 1 calc R . .
C113 C -0.7659(14) -1.1118(17) 0.6749(4) 0.205(8) Uani 1 1 d DU . .
H11E H -0.7449 -1.0843 0.6574 0.246 Uiso 1 1 calc R . .
H11F H -0.8044 -1.1717 0.6715 0.246 Uiso 1 1 calc R . .
C114 C -0.814(2) -1.075(2) 0.6878(6) 0.313(15) Uani 1 1 d U . .
H11G H -0.8588 -1.0824 0.6760 0.469 Uiso 1 1 calc R . .
H11H H -0.7763 -1.0161 0.6913 0.469 Uiso 1 1 calc R . .
H11I H -0.8374 -1.1043 0.7047 0.469 Uiso 1 1 calc R . .
C121 C -0.5060(10) -1.0064(7) 0.7025(2) 0.127(5) Uani 1 1 d DU . .
H12A H -0.5441 -1.0096 0.7169 0.153 Uiso 1 1 calc R . .
H12B H -0.4555 -1.0009 0.7111 0.153 Uiso 1 1 calc R . .
C122 C -0.4810(13) -0.9279(8) 0.6862(3) 0.166(6) Uani 1 1 d U . .
H12C H -0.5298 -0.9345 0.6761 0.199 Uiso 1 1 calc R . .
H12D H -0.4375 -0.9199 0.6731 0.199 Uiso 1 1 calc R . .
C123 C -0.4479(15) -0.8512(11) 0.7043(3) 0.179(8) Uani 1 1 d U . .
H12E H -0.4251 -0.8614 0.7208 0.214 Uiso 1 1 calc R . .
H12F H -0.4019 -0.8028 0.6951 0.214 Uiso 1 1 calc R . .
C124 C -0.5142(17) -0.8313(15) 0.7114(5) 0.225(10) Uani 1 1 d U . .
H12G H -0.4906 -0.7816 0.7227 0.337 Uiso 1 1 calc R . .
H12H H -0.5590 -0.8784 0.7210 0.337 Uiso 1 1 calc R . .
H12I H -0.5367 -0.8209 0.6951 0.337 Uiso 1 1 calc R . .
C131 C -0.5691(11) -1.1587(7) 0.70726(19) 0.127(5) Uani 1 1 d DU . .
H13A H -0.5181 -1.1436 0.7177 0.152 Uiso 1 1 calc R . .
H13B H -0.6112 -1.1608 0.7198 0.152 Uiso 1 1 calc R . .
C132 C -0.6012(12) -1.2450(8) 0.6958(2) 0.139(5) Uani 1 1 d U . .
H13C H -0.5583 -1.2451 0.6840 0.167 Uiso 1 1 calc R . .
H13D H -0.6515 -1.2607 0.6849 0.167 Uiso 1 1 calc R . .
C133 C -0.6231(13) -1.3104(9) 0.7188(2) 0.160(7) Uani 1 1 d U . .
H13E H -0.5726 -1.2944 0.7295 0.193 Uiso 1 1 calc R . .
H13F H -0.6652 -1.3092 0.7306 0.193 Uiso 1 1 calc R . .
C134 C -0.6568(14) -1.3986(10) 0.7083(3) 0.187(9) Uani 1 1 d U . .
H13G H -0.6698 -1.4369 0.7233 0.281 Uiso 1 1 calc R . .
H13H H -0.6148 -1.4005 0.6969 0.281 Uiso 1 1 calc R . .
H13I H -0.7074 -1.4151 0.6979 0.281 Uiso 1 1 calc R . .
C141 C -0.4897(10) -1.0855(10) 0.6646(2) 0.138(4) Uani 1 1 d DU . .
H14A H -0.5180 -1.1382 0.6544 0.166 Uiso 1 1 calc R . .
H14B H -0.4796 -1.0398 0.6522 0.166 Uiso 1 1 calc R . .
C142 C -0.4054(12) -1.0720(13) 0.6741(4) 0.173(4) Uani 1 1 d U . .
H14C H -0.4133 -1.1206 0.6847 0.208 Uiso 1 1 calc R . .
H14D H -0.3776 -1.0219 0.6856 0.208 Uiso 1 1 calc R . .
C143 C -0.3514(14) -1.0608(15) 0.6490(4) 0.199(6) Uani 1 1 d U . .
H14E H -0.3815 -1.1085 0.6368 0.239 Uiso 1 1 calc R . .
H14F H -0.3391 -1.0092 0.6394 0.239 Uiso 1 1 calc R . .
C144 C -0.2720(16) -1.0558(19) 0.6582(5) 0.265(9) Uani 1 1 d U . .
H14G H -0.2361 -1.0469 0.6428 0.397 Uiso 1 1 calc R . .
H14H H -0.2847 -1.1078 0.6671 0.397 Uiso 1 1 calc R . .
H14I H -0.2434 -1.0093 0.6707 0.397 Uiso 1 1 calc R . .
C211 C -0.0752(10) -0.5482(14) 0.6609(4) 0.190(7) Uani 1 1 d DU . .
H21A H -0.1258 -0.6034 0.6587 0.228 Uiso 1 1 calc R . .
H21B H -0.0841 -0.5210 0.6766 0.228 Uiso 1 1 calc R . .
C212 C -0.0646(13) -0.4952(16) 0.6359(4) 0.219(8) Uani 1 1 d DU . .
H21C H -0.0171 -0.4381 0.6385 0.263 Uiso 1 1 calc R . .
H21D H -0.0523 -0.5199 0.6203 0.263 Uiso 1 1 calc R . .
C213 C -0.1429(17) -0.491(2) 0.6307(6) 0.263(11) Uani 1 1 d U . .
H21E H -0.1905 -0.5484 0.6281 0.316 Uiso 1 1 calc R . .
H21F H -0.1553 -0.4665 0.6463 0.316 Uiso 1 1 calc R . .
C214 C -0.1315(14) -0.440(2) 0.6064(4) 0.250(12) Uani 1 1 d U . .
H21G H -0.1839 -0.4418 0.6021 0.376 Uiso 1 1 calc R . .
H21H H -0.1151 -0.4624 0.5913 0.376 Uiso 1 1 calc R . .
H21I H -0.0881 -0.3824 0.6097 0.376 Uiso 1 1 calc R . .
C221 C -0.0191(14) -0.6167(15) 0.6920(4) 0.208(6) Uani 1 1 d DU . .
H22A H -0.0632 -0.6742 0.6877 0.249 Uiso 1 1 calc R . .
H22B H -0.0405 -0.5955 0.7063 0.249 Uiso 1 1 calc R . .
C222 C 0.0594(15) -0.6184(18) 0.7025(5) 0.231(6) Uani 1 1 d DU . .
H22C H 0.0758 -0.6482 0.6897 0.277 Uiso 1 1 calc R . .
H22D H 0.1065 -0.5609 0.7045 0.277 Uiso 1 1 calc R . .
C223 C 0.0373(18) -0.6635(19) 0.7297(6) 0.251(7) Uani 1 1 d DU . .
H22E H -0.0147 -0.7177 0.7279 0.302 Uiso 1 1 calc R . .
H22F H 0.0275 -0.6296 0.7429 0.302 Uiso 1 1 calc R . .
C224 C 0.1078(19) -0.678(2) 0.7398(6) 0.299(11) Uani 1 1 d DU . .
H22G H 0.0959 -0.6990 0.7582 0.449 Uiso 1 1 calc R . .
H22H H 0.1609 -0.6257 0.7393 0.449 Uiso 1 1 calc R . .
H22I H 0.1112 -0.7192 0.7284 0.449 Uiso 1 1 calc R . .
C311 C -0.0175(13) -0.7522(13) 0.9030(4) 0.206(5) Uani 1 1 d DU . .
H31A H 0.0139 -0.7691 0.9150 0.247 Uiso 1 1 calc R . .
H31B H 0.0200 -0.6941 0.8972 0.247 Uiso 1 1 calc R . .
C312 C -0.0927(15) -0.7588(17) 0.9174(5) 0.242(6) Uani 1 1 d U . .
H31C H -0.1246 -0.8113 0.9232 0.290 Uiso 1 1 calc R . .
H31D H -0.1229 -0.7481 0.9058 0.290 Uiso 1 1 calc R . .
C313 C -0.0707(17) -0.699(2) 0.9413(6) 0.274(8) Uani 1 1 d U . .
H31E H -0.0119 -0.6776 0.9465 0.329 Uiso 1 1 calc R . .
H31F H -0.0781 -0.6517 0.9365 0.329 Uiso 1 1 calc R . .
C314 C -0.127(2) -0.747(2) 0.9639(7) 0.357(14) Uani 1 1 d U . .
H31G H -0.1011 -0.7204 0.9808 0.536 Uiso 1 1 calc R . .
H31H H -0.1376 -0.8043 0.9637 0.536 Uiso 1 1 calc R . .
H31I H -0.1801 -0.7477 0.9619 0.536 Uiso 1 1 calc R . .
C321 C -0.0946(10) -0.7827(9) 0.8581(3) 0.151(6) Uani 1 1 d DU . .
H32A H -0.1440 -0.7862 0.8669 0.181 Uiso 1 1 calc R . .
H32B H -0.1149 -0.8228 0.8431 0.181 Uiso 1 1 calc R . .
C322 C -0.0418(14) -0.6940(12) 0.8464(5) 0.214(9) Uani 1 1 d U . .
H32C H -0.0304 -0.6522 0.8604 0.257 Uiso 1 1 calc R . .
H32D H 0.0122 -0.6861 0.8400 0.257 Uiso 1 1 calc R . .
C323 C -0.0875(16) -0.6809(12) 0.8233(5) 0.217(10) Uani 1 1 d U . .
H32E H -0.1463 -0.7023 0.8284 0.260 Uiso 1 1 calc R . .
H32F H -0.0621 -0.6205 0.8197 0.260 Uiso 1 1 calc R . .
C324 C -0.0846(17) -0.7242(16) 0.7982(5) 0.233(11) Uani 1 1 d U . .
H32G H -0.1131 -0.7127 0.7838 0.350 Uiso 1 1 calc R . .
H32H H -0.1123 -0.7843 0.8014 0.350 Uiso 1 1 calc R . .
H32I H -0.0265 -0.7036 0.7932 0.350 Uiso 1 1 calc R . .
C331 C 0.0254(11) -0.8102(12) 0.8664(4) 0.182(5) Uani 1 1 d DU . .
H33A H 0.0490 -0.8317 0.8799 0.218 Uiso 1 1 calc R . .
H33B H 0.0681 -0.7517 0.8626 0.218 Uiso 1 1 calc R . .
C332 C 0.0084(14) -0.8613(15) 0.8407(5) 0.223(6) Uani 1 1 d U . .
H33C H -0.0187 -0.9214 0.8449 0.267 Uiso 1 1 calc R . .
H33D H -0.0289 -0.8523 0.8288 0.267 Uiso 1 1 calc R . .
C333 C 0.0920(17) -0.8327(16) 0.8269(5) 0.258(7) Uani 1 1 d DU . .
H33E H 0.1195 -0.7724 0.8230 0.310 Uiso 1 1 calc R . .
H33F H 0.1290 -0.8425 0.8388 0.310 Uiso 1 1 calc R . .
C334 C 0.076(2) -0.882(2) 0.8011(6) 0.336(13) Uani 1 1 d DU . .
H33G H 0.1291 -0.8754 0.7945 0.503 Uiso 1 1 calc R . .
H33H H 0.0531 -0.8608 0.7877 0.503 Uiso 1 1 calc R . .
H33I H 0.0372 -0.9408 0.8045 0.503 Uiso 1 1 calc R . .
C341 C -0.1147(11) -0.8987(10) 0.8875(4) 0.185(5) Uani 1 1 d DU . .
H34A H -0.1582 -0.8971 0.8946 0.222 Uiso 1 1 calc R . .
H34B H -0.1333 -0.9317 0.8730 0.222 Uiso 1 1 calc R . .
C342 C -0.0838(13) -0.9381(12) 0.9074(5) 0.203(5) Uani 1 1 d DU . .
H34C H -0.0686 -0.9062 0.9243 0.243 Uiso 1 1 calc R . .
H34D H -0.0337 -0.9377 0.9004 0.243 Uiso 1 1 calc R . .
C343 C -0.1542(14) -1.0295(13) 0.9126(5) 0.238(7) Uani 1 1 d DU . .
H34E H -0.2046 -1.0295 0.9191 0.285 Uiso 1 1 calc R . .
H34F H -0.1686 -1.0612 0.8957 0.285 Uiso 1 1 calc R . .
C344 C -0.1277(17) -1.0710(17) 0.9327(6) 0.296(11) Uani 1 1 d U . .
H34G H -0.1736 -1.1276 0.9360 0.444 Uiso 1 1 calc R . .
H34H H -0.1124 -1.0392 0.9493 0.444 Uiso 1 1 calc R . .
H34I H -0.0796 -1.0736 0.9258 0.444 Uiso 1 1 calc R . .
C411 C 0.1409(13) -0.3423(13) 0.8294(4) 0.237(5) Uani 1 1 d DU . .
H41A H 0.1833 -0.2911 0.8203 0.284 Uiso 1 1 calc R . .
H41B H 0.1694 -0.3493 0.8451 0.284 Uiso 1 1 calc R . .
C412 C 0.1274(17) -0.4121(15) 0.8108(5) 0.246(6) Uani 1 1 d DU . .
H41C H 0.0885 -0.4172 0.7964 0.296 Uiso 1 1 calc R . .
H41D H 0.1017 -0.4653 0.8207 0.296 Uiso 1 1 calc R . .
C413 C 0.2094(15) -0.3962(18) 0.7985(5) 0.236(6) Uani 1 1 d DU . .
H41E H 0.2414 -0.3387 0.7915 0.283 Uiso 1 1 calc R . .
H41F H 0.2438 -0.4044 0.8119 0.283 Uiso 1 1 calc R . .
C414 C 0.1852(17) -0.4587(19) 0.7761(5) 0.273(9) Uani 1 1 d U . .
H41G H 0.2355 -0.4526 0.7676 0.409 Uiso 1 1 calc R . .
H41H H 0.1520 -0.4490 0.7629 0.409 Uiso 1 1 calc R . .
H41I H 0.1523 -0.5151 0.7833 0.409 Uiso 1 1 calc R . .
C421 C 0.0740(14) -0.2580(11) 0.8223(4) 0.237(6) Uani 1 1 d DU . .
H42A H 0.0286 -0.2569 0.8278 0.285 Uiso 1 1 calc RD . .
H42B H 0.1174 -0.2082 0.8267 0.285 Uiso 1 1 calc R . .
C422 C 0.0700(19) -0.2553(19) 0.7925(4) 0.246(6) Uani 1 1 d DU . .
H42C H 0.1267 -0.2368 0.7857 0.295 Uiso 1 1 calc R . .
H42D H 0.0341 -0.3133 0.7863 0.295 Uiso 1 1 calc R . .
C423 C 0.0400(19) -0.2032(17) 0.7791(5) 0.246(7) Uani 1 1 d DU . .
H42E H 0.0044 -0.1938 0.7917 0.295 Uiso 1 1 calc R . .
H42F H 0.0051 -0.2344 0.7636 0.295 Uiso 1 1 calc R . .
C424 C 0.1084(18) -0.1206(18) 0.7696(5) 0.275(10) Uani 1 1 d DU . .
H42G H 0.0844 -0.0881 0.7624 0.412 Uiso 1 1 calc R . .
H42H H 0.1403 -0.1291 0.7556 0.412 Uiso 1 1 calc R . .
H42I H 0.1453 -0.0905 0.7846 0.412 Uiso 1 1 calc R . .
C431 C -0.0026(10) -0.3897(11) 0.8474(4) 0.241(4) Uani 1 1 d DU . .
H43A H -0.0072 -0.4309 0.8368 0.290 Uiso 1 1 calc R . .
H43B H -0.0385 -0.3751 0.8408 0.290 Uiso 1 1 calc RD . .
C432 C -0.0405(18) -0.4318(19) 0.8739(5) 0.286(7) Uani 1 1 d DU . .
H43C H -0.0099 -0.4594 0.8803 0.343 Uiso 1 1 calc R . .
H43D H -0.0312 -0.3881 0.8870 0.343 Uiso 1 1 calc R . .
C433 C -0.132(2) -0.495(2) 0.8735(6) 0.302(9) Uani 1 1 d DU . .
H43E H -0.1604 -0.4800 0.8873 0.363 Uiso 1 1 calc R . .
H43F H -0.1554 -0.4928 0.8560 0.363 Uiso 1 1 calc R . .
C434 C -0.1523(19) -0.5836(19) 0.8785(6) 0.311(12) Uani 1 1 d DU . .
H43G H -0.2127 -0.6197 0.8801 0.467 Uiso 1 1 calc R . .
H43H H -0.1253 -0.5860 0.8950 0.467 Uiso 1 1 calc R . .
H43I H -0.1319 -0.6025 0.8635 0.467 Uiso 1 1 calc R . .
C441 C 0.1232(13) -0.2706(13) 0.8670(3) 0.257(7) Uani 1 1 d DU . .
H44A H 0.1274 -0.3107 0.8790 0.308 Uiso 1 1 calc R . .
H44B H 0.1808 -0.2283 0.8621 0.308 Uiso 1 1 calc R . .
C442 C 0.0886(18) -0.2255(17) 0.8839(5) 0.271(7) Uani 1 1 d DU . .
H44C H 0.0326 -0.2651 0.8909 0.325 Uiso 1 1 calc R . .
H44D H 0.0855 -0.1820 0.8733 0.325 Uiso 1 1 calc R . .
C443 C 0.153(2) -0.1866(19) 0.9068(5) 0.269(9) Uani 1 1 d U . .
H44E H 0.1486 -0.2307 0.9190 0.323 Uiso 1 1 calc R . .
H44F H 0.2104 -0.1569 0.8994 0.323 Uiso 1 1 calc R . .
C444 C 0.135(2) -0.1263(19) 0.9218(5) 0.295(12) Uani 1 1 d U . .
H44G H 0.1757 -0.1003 0.9362 0.443 Uiso 1 1 calc R . .
H44H H 0.0789 -0.1565 0.9292 0.443 Uiso 1 1 calc R . .
H44I H 0.1394 -0.0833 0.9095 0.443 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'
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'
Mn Mn 0.3368 0.7283 '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 O10 103.2(3) . . ?
N1 Mo1 O9 104.1(3) . . ?
O10 Mo1 O9 88.3(3) . . ?
N1 Mo1 O7 100.3(3) . . ?
O10 Mo1 O7 87.3(3) . . ?
O9 Mo1 O7 155.6(3) . . ?
N1 Mo1 O8 101.2(3) . . ?
O10 Mo1 O8 155.5(2) . . ?
O9 Mo1 O8 87.4(3) . . ?
O7 Mo1 O8 86.7(3) . . ?
N1 Mo1 O1 177.7(3) . . ?
O10 Mo1 O1 78.2(2) . . ?
O9 Mo1 O1 77.6(3) . . ?
O7 Mo1 O1 78.0(3) . . ?
O8 Mo1 O1 77.3(2) . . ?
O2 Mo2 O7 104.5(4) . . ?
O2 Mo2 O12 103.6(4) . . ?
O7 Mo2 O12 88.5(3) . . ?
O2 Mo2 O11 104.6(4) . . ?
O7 Mo2 O11 87.4(3) . . ?
O12 Mo2 O11 151.6(3) . . ?
O2 Mo2 O15 102.3(4) . . ?
O7 Mo2 O15 153.3(3) . . ?
O12 Mo2 O15 85.9(3) . . ?
O11 Mo2 O15 85.2(3) . . ?
O2 Mo2 O1 178.8(4) . . ?
O7 Mo2 O1 76.6(2) . . ?
O12 Mo2 O1 76.0(3) . . ?
O11 Mo2 O1 75.8(3) . . ?
O15 Mo2 O1 76.6(3) . . ?
O3 Mo3 O13 104.4(4) . . ?
O3 Mo3 O8 103.9(3) . . ?
O13 Mo3 O8 87.9(3) . . ?
O3 Mo3 O12 101.8(4) . . ?
O13 Mo3 O12 153.7(3) . . ?
O8 Mo3 O12 87.3(3) . . ?
O3 Mo3 O16 102.1(4) . . ?
O13 Mo3 O16 87.2(3) . . ?
O8 Mo3 O16 154.0(3) . . ?
O12 Mo3 O16 85.8(3) . . ?
O3 Mo3 O1 178.0(3) . . ?
O13 Mo3 O1 77.6(3) . . ?
O8 Mo3 O1 76.3(2) . . ?
O12 Mo3 O1 76.1(3) . . ?
O16 Mo3 O1 77.6(3) . . ?
O4 Mo4 O11 102.4(5) . . ?
O4 Mo4 O10 105.1(3) . . ?
O11 Mo4 O10 87.8(3) . . ?
O4 Mo4 O18 101.5(4) . . ?
O11 Mo4 O18 86.8(4) . . ?
O10 Mo4 O18 153.5(3) . . ?
O4 Mo4 O14 104.7(5) . . ?
O11 Mo4 O14 152.9(3) . . ?
O10 Mo4 O14 86.9(3) . . ?
O18 Mo4 O14 86.1(4) . . ?
O4 Mo4 O1 178.6(4) . . ?
O11 Mo4 O1 77.2(3) . . ?
O10 Mo4 O1 76.3(2) . . ?
O18 Mo4 O1 77.2(3) . . ?
O14 Mo4 O1 75.7(3) . . ?
O5 Mo5 O9 102.8(4) . . ?
O5 Mo5 O17 105.0(4) . . ?
O9 Mo5 O17 152.2(3) . . ?
O5 Mo5 O14 104.8(4) . . ?
O9 Mo5 O14 86.6(3) . . ?
O17 Mo5 O14 87.3(3) . . ?
O5 Mo5 O13 103.0(4) . . ?
O9 Mo5 O13 86.5(3) . . ?
O17 Mo5 O13 86.4(3) . . ?
O14 Mo5 O13 152.2(3) . . ?
O5 Mo5 O1 178.2(4) . . ?
O9 Mo5 O1 75.9(2) . . ?
O17 Mo5 O1 76.4(3) . . ?
O14 Mo5 O1 76.4(3) . . ?
O13 Mo5 O1 75.8(2) . . ?
O6 Mo6 O15 105.2(5) . . ?
O6 Mo6 O17 102.2(5) . . ?
O15 Mo6 O17 152.6(3) . . ?
O6 Mo6 O18 103.1(4) . . ?
O15 Mo6 O18 87.4(4) . . ?
O17 Mo6 O18 86.2(4) . . ?
O6 Mo6 O16 104.5(4) . . ?
O15 Mo6 O16 88.2(4) . . ?
O17 Mo6 O16 85.3(3) . . ?
O18 Mo6 O16 152.3(3) . . ?
O6 Mo6 O1 177.2(5) . . ?
O15 Mo6 O1 77.5(3) . . ?
O17 Mo6 O1 75.1(2) . . ?
O18 Mo6 O1 76.1(2) . . ?
O16 Mo6 O1 76.2(2) . . ?
O19 Mo7 O19 105.4(5) 5_556 . ?
O19 Mo7 O25 102.2(3) 5_556 5_556 ?
O19 Mo7 O25 99.4(3) . 5_556 ?
O19 Mo7 O25 99.4(3) 5_556 . ?
O19 Mo7 O25 102.2(3) . . ?
O25 Mo7 O25 144.0(4) 5_556 . ?
O19 Mo7 O28 92.4(3) 5_556 5_556 ?
O19 Mo7 O28 161.3(3) . 5_556 ?
O25 Mo7 O28 70.5(2) 5_556 5_556 ?
O25 Mo7 O28 80.3(2) . 5_556 ?
O19 Mo7 O28 161.3(3) 5_556 . ?
O19 Mo7 O28 92.4(3) . . ?
O25 Mo7 O28 80.3(2) 5_556 . ?
O25 Mo7 O28 70.5(2) . . ?
O28 Mo7 O28 70.8(3) 5_556 . ?
O21 Mo8 O20 106.2(4) . . ?
O21 Mo8 O26 97.5(3) . . ?
O20 Mo8 O26 100.8(3) . . ?
O21 Mo8 O25 104.1(3) . . ?
O20 Mo8 O25 99.9(3) . . ?
O26 Mo8 O25 144.4(2) . . ?
O21 Mo8 O28 91.7(3) . . ?
O20 Mo8 O28 161.6(3) . . ?
O26 Mo8 O28 80.4(2) . . ?
O25 Mo8 O28 71.0(2) . . ?
O21 Mo8 O29 159.6(3) . . ?
O20 Mo8 O29 92.3(3) . . ?
O26 Mo8 O29 70.0(2) . . ?
O25 Mo8 O29 80.5(2) . . ?
O28 Mo8 O29 70.71(19) . . ?
O23 Mo9 O22 103.1(4) . . ?
O23 Mo9 O26 103.4(3) . . ?
O22 Mo9 O26 100.5(3) . . ?
O23 Mo9 O27 97.9(3) . . ?
O22 Mo9 O27 102.1(3) . . ?
O26 Mo9 O27 144.4(2) . . ?
O23 Mo9 O29 92.8(3) . . ?
O22 Mo9 O29 163.3(3) . . ?
O26 Mo9 O29 70.3(2) . . ?
O27 Mo9 O29 80.6(2) . . ?
O23 Mo9 O30 160.7(3) . . ?
O22 Mo9 O30 94.5(3) . . ?
O26 Mo9 O30 80.8(2) . . ?
O27 Mo9 O30 70.3(2) . . ?
O29 Mo9 O30 70.65(19) . . ?
O24 Mo10 O24 105.2(6) 5_556 . ?
O24 Mo10 O27 101.9(3) 5_556 5_556 ?
O24 Mo10 O27 98.9(3) . 5_556 ?
O24 Mo10 O27 98.9(3) 5_556 . ?
O24 Mo10 O27 101.9(3) . . ?
O27 Mo10 O27 145.5(4) 5_556 . ?
O24 Mo10 O30 92.3(3) 5_556 5_556 ?
O24 Mo10 O30 161.4(3) . 5_556 ?
O27 Mo10 O30 70.7(2) 5_556 5_556 ?
O27 Mo10 O30 81.3(2) . 5_556 ?
O24 Mo10 O30 161.4(3) 5_556 . ?
O24 Mo10 O30 92.3(3) . . ?
O27 Mo10 O30 81.3(2) 5_556 . ?
O27 Mo10 O30 70.7(2) . . ?
O30 Mo10 O30 71.2(3) 5_556 . ?
O29 Mn1 O29 180.0(4) 5_556 . ?
O29 Mn1 O30 87.8(2) 5_556 5_556 ?
O29 Mn1 O30 92.1(2) . 5_556 ?
O29 Mn1 O30 92.1(2) 5_556 . ?
O29 Mn1 O30 87.8(2) . . ?
O30 Mn1 O30 88.0(3) 5_556 . ?
O29 Mn1 O28 87.6(2) 5_556 5_556 ?
O29 Mn1 O28 92.4(2) . 5_556 ?
O30 Mn1 O28 92.2(2) 5_556 5_556 ?
O30 Mn1 O28 179.6(3) . 5_556 ?
O29 Mn1 O28 92.4(2) 5_556 . ?
O29 Mn1 O28 87.6(2) . . ?
O30 Mn1 O28 179.6(3) 5_556 . ?
O30 Mn1 O28 92.2(2) . . ?
O28 Mn1 O28 87.5(3) 5_556 . ?
Mo1 O1 Mo3 91.32(19) . . ?
Mo1 O1 Mo5 91.3(2) . . ?
Mo3 O1 Mo5 89.9(2) . . ?
Mo1 O1 Mo2 90.6(2) . . ?
Mo3 O1 Mo2 90.0(2) . . ?
Mo5 O1 Mo2 178.1(3) . . ?
Mo1 O1 Mo4 90.42(18) . . ?
Mo3 O1 Mo4 178.2(3) . . ?
Mo5 O1 Mo4 90.4(2) . . ?
Mo2 O1 Mo4 89.6(2) . . ?
Mo1 O1 Mo6 179.1(3) . . ?
Mo3 O1 Mo6 89.22(18) . . ?
Mo5 O1 Mo6 89.5(2) . . ?
Mo2 O1 Mo6 88.6(2) . . ?
Mo4 O1 Mo6 89.03(19) . . ?
Mo2 O7 Mo1 114.8(3) . . ?
Mo3 O8 Mo1 115.0(3) . . ?
Mo5 O9 Mo1 115.2(3) . . ?
Mo4 O10 Mo1 115.1(3) . . ?
Mo4 O11 Mo2 117.4(3) . . ?
Mo2 O12 Mo3 117.9(3) . . ?
Mo3 O13 Mo5 116.7(3) . . ?
Mo5 O14 Mo4 117.4(4) . . ?
Mo6 O15 Mo2 117.3(4) . . ?
Mo3 O16 Mo6 116.9(3) . . ?
Mo5 O17 Mo6 119.0(3) . . ?
Mo4 O18 Mo6 117.7(3) . . ?
Mo8 O25 Mo7 122.6(3) . . ?
Mo9 O26 Mo8 124.3(3) . . ?
Mo10 O27 Mo9 123.5(3) . . ?
C2 O28 Mn1 115.7(5) . . ?
C2 O28 Mo8 122.6(4) . . ?
Mn1 O28 Mo8 100.9(2) . . ?
C2 O28 Mo7 121.6(6) . . ?
Mn1 O28 Mo7 100.8(2) . . ?
Mo8 O28 Mo7 90.2(2) . . ?
C3 O29 Mn1 116.7(4) 5_556 . ?
C3 O29 Mo9 120.8(5) 5_556 . ?
Mn1 O29 Mo9 101.0(2) . . ?
C3 O29 Mo8 122.4(5) 5_556 . ?
Mn1 O29 Mo8 100.8(2) . . ?
Mo9 O29 Mo8 89.99(16) . . ?
C1 O30 Mn1 116.5(5) . . ?
C1 O30 Mo10 122.5(5) . . ?
Mn1 O30 Mo10 100.4(2) . . ?
C1 O30 Mo9 121.0(4) . . ?
Mn1 O30 Mo9 100.5(2) . . ?
Mo10 O30 Mo9 90.67(19) . . ?
C4 N1 Mo1 178.6(7) . . ?
C211 N2 C211 106(2) 6_556 . ?
C211 N2 C221 109.4(13) 6_556 . ?
C211 N2 C221 109.1(10) . . ?
C211 N2 C221 109.1(10) 6_556 6_556 ?
C211 N2 C221 109.4(12) . 6_556 ?
C221 N2 C221 113(2) . 6_556 ?
C341 N3 C331 110.6(15) . . ?
C341 N3 C321 107.5(12) . . ?
C331 N3 C321 112.0(15) . . ?
C341 N3 C311 109.8(16) . . ?
C331 N3 C311 105.2(14) . . ?
C321 N3 C311 111.8(14) . . ?
C431 N4 C411 114.3(12) . . ?
C431 N4 C421 110.9(10) . . ?
C411 N4 C421 108.1(10) . . ?
C431 N4 C441 110.4(11) . . ?
C411 N4 C441 104.8(10) . . ?
C421 N4 C441 107.9(11) . . ?
C121 N5 C111 113.0(10) . . ?
C121 N5 C131 106.5(7) . . ?
C111 N5 C131 109.0(10) . . ?
C121 N5 C141 109.1(10) . . ?
C111 N5 C141 106.6(9) . . ?
C131 N5 C141 112.8(11) . . ?
O30 C1 C4 112.2(7) . . ?
O30 C1 H1A 109.2 . . ?
C4 C1 H1A 109.2 . . ?
O30 C1 H1B 109.2 . . ?
C4 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O28 C2 C4 113.2(7) . . ?
O28 C2 H2A 108.9 . . ?
C4 C2 H2A 108.9 . . ?
O28 C2 H2B 108.9 . . ?
C4 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
O29 C3 C4 112.6(6) 5_556 . ?
O29 C3 H5A 109.1 5_556 . ?
C4 C3 H5A 109.1 . . ?
O29 C3 H5B 109.1 5_556 . ?
C4 C3 H5B 109.1 . . ?
H5A C3 H5B 107.8 . . ?
N1 C4 C1 104.6(7) . . ?
N1 C4 C2 105.3(7) . . ?
C1 C4 C2 114.0(7) . . ?
N1 C4 C3 106.1(6) . . ?
C1 C4 C3 112.5(8) . . ?
C2 C4 C3 113.3(8) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C7 C6 167(5) . . ?
C112 C111 N5 114.6(11) . . ?
C112 C111 H11A 108.6 . . ?
N5 C111 H11A 108.6 . . ?
C112 C111 H11B 108.6 . . ?
N5 C111 H11B 108.6 . . ?
H11A C111 H11B 107.6 . . ?
C111 C112 C113 109.2(15) . . ?
C111 C112 H11C 109.8 . . ?
C113 C112 H11C 109.8 . . ?
C111 C112 H11D 109.8 . . ?
C113 C112 H11D 109.8 . . ?
H11C C112 H11D 108.3 . . ?
C114 C113 C112 114(2) . . ?
C114 C113 H11E 108.7 . . ?
C112 C113 H11E 108.7 . . ?
C114 C113 H11F 108.7 . . ?
C112 C113 H11F 108.7 . . ?
H11E C113 H11F 107.6 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 N5 115.7(8) . . ?
C122 C121 H12A 108.4 . . ?
N5 C121 H12A 108.4 . . ?
C122 C121 H12B 108.4 . . ?
N5 C121 H12B 108.4 . . ?
H12A C121 H12B 107.4 . . ?
C121 C122 C123 110.9(11) . . ?
C121 C122 H12C 109.5 . . ?
C123 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C123 C122 H12D 109.5 . . ?
H12C C122 H12D 108.1 . . ?
C124 C123 C122 112(2) . . ?
C124 C123 H12E 109.2 . . ?
C122 C123 H12E 109.2 . . ?
C124 C123 H12F 109.2 . . ?
C122 C123 H12F 109.2 . . ?
H12E C123 H12F 107.9 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C132 C131 N5 116.0(8) . . ?
C132 C131 H13A 108.3 . . ?
N5 C131 H13A 108.3 . . ?
C132 C131 H13B 108.3 . . ?
N5 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
C131 C132 C133 110.5(9) . . ?
C131 C132 H13C 109.6 . . ?
C133 C132 H13C 109.6 . . ?
C131 C132 H13D 109.6 . . ?
C133 C132 H13D 109.6 . . ?
H13C C132 H13D 108.1 . . ?
C134 C133 C132 112.6(10) . . ?
C134 C133 H13E 109.1 . . ?
C132 C133 H13E 109.1 . . ?
C134 C133 H13F 109.1 . . ?
C132 C133 H13F 109.1 . . ?
H13E C133 H13F 107.8 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C142 C141 N5 115.1(12) . . ?
C142 C141 H14A 108.5 . . ?
N5 C141 H14A 108.5 . . ?
C142 C141 H14B 108.5 . . ?
N5 C141 H14B 108.5 . . ?
H14A C141 H14B 107.5 . . ?
C141 C142 C143 107.7(15) . . ?
C141 C142 H14C 110.2 . . ?
C143 C142 H14C 110.2 . . ?
C141 C142 H14D 110.2 . . ?
C143 C142 H14D 110.2 . . ?
H14C C142 H14D 108.5 . . ?
C144 C143 C142 108(2) . . ?
C144 C143 H14E 110.1 . . ?
C142 C143 H14E 110.1 . . ?
C144 C143 H14F 110.1 . . ?
C142 C143 H14F 110.1 . . ?
H14E C143 H14F 108.4 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C212 C211 N2 114.1(14) . . ?
C212 C211 H21A 108.7 . . ?
N2 C211 H21A 108.7 . . ?
C212 C211 H21B 108.7 . . ?
N2 C211 H21B 108.7 . . ?
H21A C211 H21B 107.6 . . ?
C213 C212 C211 110.4(18) . . ?
C213 C212 H21C 109.6 . . ?
C211 C212 H21C 109.6 . . ?
C213 C212 H21D 109.6 . . ?
C211 C212 H21D 109.6 . . ?
H21C C212 H21D 108.1 . . ?
C214 C213 C212 110(2) . . ?
C214 C213 H21E 109.7 . . ?
C212 C213 H21E 109.7 . . ?
C214 C213 H21F 109.7 . . ?
C212 C213 H21F 109.7 . . ?
H21E C213 H21F 108.2 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N2 C221 C222 112.4(16) . . ?
N2 C221 H22A 109.1 . . ?
C222 C221 H22A 109.1 . . ?
N2 C221 H22B 109.1 . . ?
C222 C221 H22B 109.1 . . ?
H22A C221 H22B 107.8 . . ?
C223 C222 C221 108.1(19) . . ?
C223 C222 H22C 110.1 . . ?
C221 C222 H22C 110.1 . . ?
C223 C222 H22D 110.1 . . ?
C221 C222 H22D 110.1 . . ?
H22C C222 H22D 108.4 . . ?
C222 C223 C224 111(2) . . ?
C222 C223 H22E 109.3 . . ?
C224 C223 H22E 109.3 . . ?
C222 C223 H22F 109.3 . . ?
C224 C223 H22F 109.3 . . ?
H22E C223 H22F 108.0 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C312 C311 N3 107.0(17) . . ?
C312 C311 H31A 110.3 . . ?
N3 C311 H31A 110.3 . . ?
C312 C311 H31B 110.3 . . ?
N3 C311 H31B 110.3 . . ?
H31A C311 H31B 108.6 . . ?
C311 C312 C313 114(2) . . ?
C311 C312 H31C 108.7 . . ?
C313 C312 H31C 108.7 . . ?
C311 C312 H31D 108.7 . . ?
C313 C312 H31D 108.7 . . ?
H31C C312 H31D 107.6 . . ?
C314 C313 C312 108(2) . . ?
C314 C313 H31E 110.1 . . ?
C312 C313 H31E 110.1 . . ?
C314 C313 H31F 110.1 . . ?
C312 C313 H31F 110.1 . . ?
H31E C313 H31F 108.4 . . ?
C313 C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
N3 C321 C322 116.9(13) . . ?
N3 C321 H32A 108.1 . . ?
C322 C321 H32A 108.1 . . ?
N3 C321 H32B 108.1 . . ?
C322 C321 H32B 108.1 . . ?
H32A C321 H32B 107.3 . . ?
C323 C322 C321 110.6(15) . . ?
C323 C322 H32C 109.5 . . ?
C321 C322 H32C 109.5 . . ?
C323 C322 H32D 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32C C322 H32D 108.1 . . ?
C324 C323 C322 112(2) . . ?
C324 C323 H32E 109.2 . . ?
C322 C323 H32E 109.2 . . ?
C324 C323 H32F 109.2 . . ?
C322 C323 H32F 109.2 . . ?
H32E C323 H32F 107.9 . . ?
C323 C324 H32G 109.5 . . ?
C323 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C323 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
N3 C331 C332 114.8(16) . . ?
N3 C331 H33A 108.6 . . ?
C332 C331 H33A 108.6 . . ?
N3 C331 H33B 108.6 . . ?
C332 C331 H33B 108.6 . . ?
H33A C331 H33B 107.5 . . ?
C333 C332 C331 107.8(18) . . ?
C333 C332 H33C 110.2 . . ?
C331 C332 H33C 110.2 . . ?
C333 C332 H33D 110.2 . . ?
C331 C332 H33D 110.2 . . ?
H33C C332 H33D 108.5 . . ?
C334 C333 C332 109(2) . . ?
C334 C333 H33E 110.0 . . ?
C332 C333 H33E 110.0 . . ?
C334 C333 H33F 110.0 . . ?
C332 C333 H33F 110.0 . . ?
H33E C333 H33F 108.4 . . ?
C333 C334 H33G 109.5 . . ?
C333 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C333 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
C342 C341 N3 115.6(15) . . ?
C342 C341 H34A 108.4 . . ?
N3 C341 H34A 108.4 . . ?
C342 C341 H34B 108.4 . . ?
N3 C341 H34B 108.4 . . ?
H34A C341 H34B 107.4 . . ?
C341 C342 C343 108.8(16) . . ?
C341 C342 H34C 109.9 . . ?
C343 C342 H34C 109.9 . . ?
C341 C342 H34D 109.9 . . ?
C343 C342 H34D 109.9 . . ?
H34C C342 H34D 108.3 . . ?
C344 C343 C342 111.1(18) . . ?
C344 C343 H34E 109.4 . . ?
C342 C343 H34E 109.4 . . ?
C344 C343 H34F 109.4 . . ?
C342 C343 H34F 109.4 . . ?
H34E C343 H34F 108.0 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C412 C411 N4 131.4(19) . . ?
C412 C411 H41A 104.4 . . ?
N4 C411 H41A 104.4 . . ?
C412 C411 H41B 104.4 . . ?
N4 C411 H41B 104.4 . . ?
H41A C411 H41B 105.6 . . ?
C411 C412 C413 111(2) . . ?
C411 C412 H41C 109.4 . . ?
C413 C412 H41C 109.4 . . ?
C411 C412 H41D 109.4 . . ?
C413 C412 H41D 109.4 . . ?
H41C C412 H41D 108.0 . . ?
C414 C413 C412 105(2) . . ?
C414 C413 H41E 110.7 . . ?
C412 C413 H41E 110.7 . . ?
C414 C413 H41F 110.7 . . ?
C412 C413 H41F 110.7 . . ?
H41E C413 H41F 108.8 . . ?
C413 C414 H41G 109.5 . . ?
C413 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
C413 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C422 C421 N4 132.3(18) . . ?
C422 C421 H42A 104.2 . . ?
N4 C421 H42A 104.2 . . ?
C422 C421 H42B 104.2 . . ?
N4 C421 H42B 104.2 . . ?
H42A C421 H42B 105.5 . . ?
C423 C422 C421 121(2) . . ?
C423 C422 H42C 107.1 . . ?
C421 C422 H42C 107.1 . . ?
C423 C422 H42D 107.1 . . ?
C421 C422 H42D 107.1 . . ?
H42C C422 H42D 106.8 . . ?
C422 C423 C424 114(3) . . ?
C422 C423 H42E 108.8 . . ?
C424 C423 H42E 108.8 . . ?
C422 C423 H42F 108.8 . . ?
C424 C423 H42F 108.8 . . ?
H42E C423 H42F 107.7 . . ?
C423 C424 H42G 109.5 . . ?
C423 C424 H42H 109.5 . . ?
H42G C424 H42H 109.5 . . ?
C423 C424 H42I 109.5 . . ?
H42G C424 H42I 109.5 . . ?
H42H C424 H42I 109.5 . . ?
N4 C431 C432 130.3(18) . . ?
N4 C431 H43A 104.7 . . ?
C432 C431 H43A 104.7 . . ?
N4 C431 H43B 104.7 . . ?
C432 C431 H43B 104.7 . . ?
H43A C431 H43B 105.7 . . ?
C433 C432 C431 116(2) . . ?
C433 C432 H43C 108.2 . . ?
C431 C432 H43C 108.2 . . ?
C433 C432 H43D 108.2 . . ?
C431 C432 H43D 108.2 . . ?
H43C C432 H43D 107.4 . . ?
C434 C433 C432 115(3) . . ?
C434 C433 H43E 108.6 . . ?
C432 C433 H43E 108.6 . . ?
C434 C433 H43F 108.6 . . ?
C432 C433 H43F 108.6 . . ?
H43E C433 H43F 107.6 . . ?
C433 C434 H43G 109.5 . . ?
C433 C434 H43H 109.5 . . ?
H43G C434 H43H 109.5 . . ?
C433 C434 H43I 109.5 . . ?
H43G C434 H43I 109.5 . . ?
H43H C434 H43I 109.5 . . ?
C442 C441 N4 122.7(18) . . ?
C442 C441 H44A 106.7 . . ?
N4 C441 H44A 106.7 . . ?
C442 C441 H44B 106.7 . . ?
N4 C441 H44B 106.7 . . ?
H44A C441 H44B 106.6 . . ?
C441 C442 C443 103(2) . . ?
C441 C442 H44C 111.2 . . ?
C443 C442 H44C 111.2 . . ?
C441 C442 H44D 111.2 . . ?
C443 C442 H44D 111.2 . . ?
H44C C442 H44D 109.1 . . ?
C444 C443 C442 108(3) . . ?
C444 C443 H44E 110.1 . . ?
C442 C443 H44E 110.1 . . ?
C444 C443 H44F 110.1 . . ?
C442 C443 H44F 110.1 . . ?
H44E C443 H44F 108.5 . . ?
C443 C444 H44G 109.5 . . ?
C443 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C443 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 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
Mo1 N1 1.712(6) . ?
Mo1 O10 1.933(6) . ?
Mo1 O9 1.936(7) . ?
Mo1 O7 1.954(7) . ?
Mo1 O8 1.955(5) . ?
Mo1 O1 2.213(5) . ?
Mo2 O2 1.653(8) . ?
Mo2 O7 1.876(7) . ?
Mo2 O12 1.907(7) . ?
Mo2 O11 1.958(8) . ?
Mo2 O15 1.964(8) . ?
Mo2 O1 2.326(7) . ?
Mo3 O3 1.668(6) . ?
Mo3 O13 1.870(7) . ?
Mo3 O8 1.882(6) . ?
Mo3 O12 1.919(7) . ?
Mo3 O16 1.921(7) . ?
Mo3 O1 2.310(5) . ?
Mo4 O4 1.684(7) . ?
Mo4 O11 1.879(8) . ?
Mo4 O10 1.885(6) . ?
Mo4 O18 1.913(7) . ?
Mo4 O14 1.936(8) . ?
Mo4 O1 2.326(5) . ?
Mo5 O5 1.655(8) . ?
Mo5 O9 1.899(7) . ?
Mo5 O17 1.908(7) . ?
Mo5 O14 1.917(7) . ?
Mo5 O13 1.966(7) . ?
Mo5 O1 2.312(7) . ?
Mo6 O6 1.672(7) . ?
Mo6 O15 1.870(8) . ?
Mo6 O17 1.909(9) . ?
Mo6 O18 1.927(8) . ?
Mo6 O16 1.929(8) . ?
Mo6 O1 2.361(5) . ?
Mo7 O19 1.684(7) 5_556 ?
Mo7 O19 1.684(7) . ?
Mo7 O25 1.919(6) 5_556 ?
Mo7 O25 1.919(6) . ?
Mo7 O28 2.383(6) 5_556 ?
Mo7 O28 2.383(6) . ?
Mo8 O21 1.676(6) . ?
Mo8 O20 1.700(7) . ?
Mo8 O26 1.908(7) . ?
Mo8 O25 1.913(6) . ?
Mo8 O28 2.363(5) . ?
Mo8 O29 2.385(6) . ?
Mo9 O23 1.675(7) . ?
Mo9 O22 1.689(6) . ?
Mo9 O26 1.900(7) . ?
Mo9 O27 1.926(6) . ?
Mo9 O29 2.376(5) . ?
Mo9 O30 2.378(5) . ?
Mo10 O24 1.673(7) 5_556 ?
Mo10 O24 1.673(7) . ?
Mo10 O27 1.909(6) 5_556 ?
Mo10 O27 1.909(6) . ?
Mo10 O30 2.371(6) 5_556 ?
Mo10 O30 2.371(6) . ?
Mn1 O29 1.975(5) 5_556 ?
Mn1 O29 1.974(5) . ?
Mn1 O30 1.988(6) 5_556 ?
Mn1 O30 1.988(6) . ?
Mn1 O28 1.995(6) 5_556 ?
Mn1 O28 1.995(6) . ?
O28 C2 1.429(10) . ?
O29 C3 1.418(9) 5_556 ?
O30 C1 1.436(10) . ?
N1 C4 1.457(9) . ?
N2 C211 1.523(13) 6_556 ?
N2 C211 1.523(13) . ?
N2 C221 1.531(13) . ?
N2 C221 1.531(13) 6_556 ?
N3 C341 1.490(13) . ?
N3 C331 1.499(13) . ?
N3 C321 1.518(12) . ?
N3 C311 1.526(13) . ?
N4 C431 1.446(13) . ?
N4 C411 1.487(13) . ?
N4 C421 1.490(13) . ?
N4 C441 1.511(13) . ?
N5 C121 1.509(10) . ?
N5 C111 1.509(11) . ?
N5 C131 1.509(10) . ?
N5 C141 1.512(12) . ?
N6 C7 1.10(4) . ?
C1 C4 1.512(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.520(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O29 1.418(9) 5_556 ?
C3 C4 1.544(10) . ?
C3 H5A 0.9700 . ?
C3 H5B 0.9700 . ?
C6 C7 1.43(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C111 C112 1.47(2) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 C113 1.500(16) . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
C113 C114 1.47(3) . ?
C113 H11E 0.9700 . ?
C113 H11F 0.9700 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C121 C122 1.497(17) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C122 C123 1.504(19) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C123 C124 1.46(3) . ?
C123 H12E 0.9700 . ?
C123 H12F 0.9700 . ?
C124 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C124 H12I 0.9600 . ?
C131 C132 1.485(15) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 C133 1.540(16) . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C133 C134 1.494(19) . ?
C133 H13E 0.9700 . ?
C133 H13F 0.9700 . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C141 C142 1.50(2) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C142 C143 1.53(2) . ?
C142 H14C 0.9700 . ?
C142 H14D 0.9700 . ?
C143 C144 1.47(3) . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C211 C212 1.515(16) . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C212 C213 1.48(3) . ?
C212 H21C 0.9700 . ?
C212 H21D 0.9700 . ?
C213 C214 1.47(3) . ?
C213 H21E 0.9700 . ?
C213 H21F 0.9700 . ?
C214 H21G 0.9600 . ?
C214 H21H 0.9600 . ?
C214 H21I 0.9600 . ?
C221 C222 1.531(17) . ?
C221 H22A 0.9700 . ?
C221 H22B 0.9700 . ?
C222 C223 1.51(3) . ?
C222 H22C 0.9700 . ?
C222 H22D 0.9700 . ?
C223 C224 1.52(2) . ?
C223 H22E 0.9700 . ?
C223 H22F 0.9700 . ?
C224 H22G 0.9600 . ?
C224 H22H 0.9600 . ?
C224 H22I 0.9600 . ?
C311 C312 1.49(3) . ?
C311 H31A 0.9700 . ?
C311 H31B 0.9700 . ?
C312 C313 1.51(3) . ?
C312 H31C 0.8800 . ?
C312 H31D 0.8800 . ?
C313 C314 1.47(3) . ?
C313 H31E 0.9700 . ?
C313 H31F 0.9700 . ?
C314 H31G 0.9600 . ?
C314 H31H 0.9600 . ?
C314 H31I 0.9600 . ?
C321 C322 1.52(2) . ?
C321 H32A 0.9700 . ?
C321 H32B 0.9700 . ?
C322 C323 1.49(2) . ?
C322 H32C 0.9700 . ?
C322 H32D 0.9700 . ?
C323 C324 1.48(3) . ?
C323 H32E 0.9700 . ?
C323 H32F 0.9700 . ?
C324 H32G 0.9600 . ?
C324 H32H 0.9600 . ?
C324 H32I 0.9600 . ?
C331 C332 1.51(2) . ?
C331 H33A 0.9700 . ?
C331 H33B 0.9700 . ?
C332 C333 1.50(3) . ?
C332 H33C 0.9700 . ?
C332 H33D 0.9700 . ?
C333 C334 1.49(2) . ?
C333 H33E 0.9700 . ?
C333 H33F 0.9700 . ?
C334 H33G 0.9600 . ?
C334 H33H 0.9600 . ?
C334 H33I 0.9600 . ?
C341 C342 1.48(2) . ?
C341 H34A 0.8800 . ?
C341 H34B 0.8800 . ?
C342 C343 1.53(2) . ?
C342 H34C 0.9700 . ?
C342 H34D 0.9700 . ?
C343 C344 1.46(3) . ?
C343 H34E 0.9700 . ?
C343 H34F 0.9700 . ?
C344 H34G 0.9600 . ?
C344 H34H 0.9600 . ?
C344 H34I 0.9600 . ?
C411 C412 1.483(13) . ?
C411 H41A 0.9700 . ?
C411 H41B 0.9700 . ?
C412 C413 1.50(2) . ?
C412 H41C 0.9700 . ?
C412 H41D 0.9700 . ?
C413 C414 1.48(3) . ?
C413 H41E 0.9700 . ?
C413 H41F 0.9700 . ?
C414 H41G 0.9600 . ?
C414 H41H 0.9600 . ?
C414 H41I 0.9600 . ?
C421 C422 1.466(15) . ?
C421 H42A 0.8800 . ?
C421 H42B 0.8800 . ?
C422 C423 1.46(3) . ?
C422 H42C 0.9700 . ?
C422 H42D 0.9700 . ?
C423 C424 1.466(18) . ?
C423 H42E 0.9700 . ?
C423 H42F 0.9700 . ?
C424 H42G 0.9600 . ?
C424 H42H 0.9600 . ?
C424 H42I 0.9600 . ?
C431 C432 1.493(13) . ?
C431 H43A 0.8800 . ?
C431 H43B 0.8800 . ?
C432 C433 1.48(3) . ?
C432 H43C 0.9700 . ?
C432 H43D 0.9700 . ?
C433 C434 1.48(2) . ?
C433 H43E 0.9700 . ?
C433 H43F 0.9700 . ?
C434 H43G 0.9600 . ?
C434 H43H 0.9600 . ?
C434 H43I 0.9600 . ?
C441 C442 1.504(14) . ?
C441 H44A 0.9700 . ?
C441 H44B 0.9700 . ?
C442 C443 1.52(3) . ?
C442 H44C 0.9700 . ?
C442 H44D 0.9700 . ?
C443 C444 1.48(3) . ?
C443 H44E 0.9700 . ?
C443 H44F 0.9700 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
