#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326535.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_4326535
loop_
_publ_author_name
'Jérôme Long'
'Elena Chelebaeva'
'Joulia Larionova'
'Yannick Guari'
'Rute A. S. Ferreira'
'Luis D. Carlos'
'Filipe A. Almeida Paz'
'Alexander Trifonov'
'Christian Guérin'
_publ_contact_author_address
; Institut Charles Gerhardt Montpellier
  UMR 5253
  CNRS-UM2-ENSCM-UM1
  Chimie Moleculaire et Organisation du Solide
  Universite Montpellier II
  Place E. Bataillon
  34095 Montpellier cedex 5
  France
;
_publ_contact_author_email       joulia@univ-montp2.fr
_publ_contact_author_name        'Professor Joulia Larionova'
_publ_section_title
;
 Near-Infrared Luminescent and Magnetic Cyano-Bridged Coordination
 Polymers Nd(phen)n(DMF)m[M(CN)8] (M = Mo, W)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9924
_journal_page_last               9926
_journal_paper_doi               10.1021/ic201394y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C38 H32 Mo N14 Nd O3, 2(H2 O)'
_chemical_formula_sum            'C38 H36 Mo N14 Nd O5'
_chemical_formula_weight         1008.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '15 June 2011'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                93.161(2)
_cell_angle_beta                 98.342(2)
_cell_angle_gamma                110.662(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7487(3)
_cell_length_b                   11.2395(4)
_cell_length_c                   20.1631(7)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.20
_cell_measurement_theta_min      2.39
_cell_volume                     2031.77(12)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'ω / φ 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31881
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.8281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10818
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0183
_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)+(0.0168P)²+1.4405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                10055
_reflns_number_total             10818
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201394y_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4326535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.213926(8) 0.221283(7) 0.245997(4) 0.01241(2) Uani 1 1 d . . .
Mo1 Mo 0.419755(14) -0.217045(11) 0.250546(7) 0.01526(3) Uani 1 1 d . . .
O1W O -0.03233(12) 0.23698(11) 0.23243(6) 0.0211(2) Uani 1 1 d D . .
H1A H -0.1177(16) 0.1643(11) 0.2276(12) 0.032 Uiso 1 1 d D . .
H1B H -0.054(2) 0.3100(12) 0.2240(12) 0.032 Uiso 1 1 d D . .
O2W O 0.87978(16) 0.43127(13) 0.21477(8) 0.0330(3) Uani 1 1 d D . .
H2A H 0.944(2) 0.4939(18) 0.1934(10) 0.049 Uiso 1 1 d D . .
H2B H 0.874(3) 0.466(2) 0.2573(7) 0.049 Uiso 1 1 d D . .
O3W O 0.87604(16) 0.55255(14) 0.33739(7) 0.0331(3) Uani 1 1 d D . .
H3A H 0.9768(11) 0.6060(19) 0.3488(13) 0.050 Uiso 1 1 d D . .
H3B H 0.819(2) 0.599(2) 0.3208(13) 0.050 Uiso 1 1 d D . .
N1 N 0.30770(15) 0.02875(13) 0.23799(7) 0.0208(3) Uani 1 1 d . . .
N2 N 0.43948(19) -0.30722(18) 0.09407(9) 0.0359(4) Uani 1 1 d . . .
N3 N 0.7156(2) -0.29704(17) 0.28297(10) 0.0362(4) Uani 1 1 d . . .
N4 N 0.69480(18) 0.02835(15) 0.21285(10) 0.0358(4) Uani 1 1 d . . .
N5 N 0.07613(18) -0.34572(15) 0.16516(8) 0.0280(3) Uani 1 1 d . . .
N6 N 0.6123(3) -0.05558(18) 0.39645(11) 0.0519(5) Uani 1 1 d . . .
N7 N 0.18698(19) -0.28227(17) 0.35917(8) 0.0308(3) Uani 1 1 d . . .
N8 N 0.30652(17) -0.53089(13) 0.25381(7) 0.0223(3) Uani 1 1 d . . .
N9 N 0.20474(15) 0.33422(12) 0.36541(7) 0.0178(2) Uani 1 1 d . . .
N10 N 0.44302(15) 0.26982(13) 0.34584(7) 0.0191(3) Uani 1 1 d . . .
N11 N 0.13722(15) 0.26911(13) 0.12011(7) 0.0204(3) Uani 1 1 d . . .
N12 N 0.01935(15) 0.02923(13) 0.15832(7) 0.0195(3) Uani 1 1 d . . .
N13 N 0.57669(17) 0.30214(15) 0.11152(8) 0.0259(3) Uani 1 1 d . . .
N14 N 0.0686(2) -0.04144(17) 0.40664(9) 0.0402(4) Uani 1 1 d . . .
O1 O 0.42765(13) 0.28604(11) 0.18966(6) 0.0231(2) Uani 1 1 d . . .
O2 O 0.09812(15) 0.06898(12) 0.31810(7) 0.0289(3) Uani 1 1 d . . .
C1 C 0.34565(17) -0.05702(14) 0.24200(8) 0.0183(3) Uani 1 1 d . . .
C2 C 0.43482(19) -0.27337(16) 0.14839(9) 0.0243(3) Uani 1 1 d . . .
C3 C 0.6135(2) -0.26882(16) 0.27057(9) 0.0248(3) Uani 1 1 d . . .
C4 C 0.60006(19) -0.05806(16) 0.22492(10) 0.0247(3) Uani 1 1 d . . .
C5 C 0.19631(19) -0.29748(15) 0.19383(8) 0.0205(3) Uani 1 1 d . . .
C6 C 0.5425(2) -0.11075(17) 0.34606(10) 0.0302(4) Uani 1 1 d . . .
C7 C 0.26927(19) -0.25637(16) 0.32216(8) 0.0215(3) Uani 1 1 d . . .
C8 C 0.34876(18) -0.42144(15) 0.25510(8) 0.0195(3) Uani 1 1 d . . .
C9 C 0.09628(19) 0.37493(17) 0.37539(9) 0.0230(3) Uani 1 1 d . . .
H9 H 0.0290 0.3781 0.3370 0.028 Uiso 1 1 calc R . .
C10 C 0.0752(2) 0.41350(18) 0.43927(9) 0.0271(4) Uani 1 1 d . . .
H10 H -0.0041 0.4423 0.4436 0.033 Uiso 1 1 calc R . .
C11 C 0.1700(2) 0.40903(17) 0.49509(9) 0.0271(4) Uani 1 1 d . . .
H11 H 0.1561 0.4325 0.5389 0.032 Uiso 1 1 calc R . .
C12 C 0.2889(2) 0.36923(16) 0.48691(8) 0.0229(3) Uani 1 1 d . . .
C13 C 0.30326(17) 0.33429(14) 0.42062(8) 0.0181(3) Uani 1 1 d . . .
C14 C 0.42935(18) 0.30081(14) 0.41024(8) 0.0191(3) Uani 1 1 d . . .
C15 C 0.53389(19) 0.30242(16) 0.46687(9) 0.0244(3) Uani 1 1 d . . .
C16 C 0.5130(2) 0.33556(19) 0.53340(9) 0.0305(4) Uani 1 1 d . . .
H16 H 0.5832 0.3352 0.5713 0.037 Uiso 1 1 calc R . .
C17 C 0.3959(2) 0.36719(19) 0.54319(9) 0.0297(4) Uani 1 1 d . . .
H17 H 0.3841 0.3883 0.5878 0.036 Uiso 1 1 calc R . .
C18 C 0.6571(2) 0.27156(17) 0.45542(10) 0.0291(4) Uani 1 1 d . . .
H18 H 0.7293 0.2705 0.4923 0.035 Uiso 1 1 calc R . .
C19 C 0.6718(2) 0.24318(17) 0.39078(11) 0.0292(4) Uani 1 1 d . . .
H19 H 0.7552 0.2236 0.3821 0.035 Uiso 1 1 calc R . .
C20 C 0.56253(18) 0.24329(16) 0.33732(10) 0.0244(3) Uani 1 1 d . . .
H20 H 0.5744 0.2234 0.2926 0.029 Uiso 1 1 calc R . .
C21 C 0.1971(2) 0.38384(17) 0.09987(9) 0.0255(3) Uani 1 1 d . . .
H21 H 0.2809 0.4456 0.1286 0.031 Uiso 1 1 calc R . .
C22 C 0.1436(2) 0.41913(19) 0.03849(9) 0.0312(4) Uani 1 1 d . . .
H22 H 0.1898 0.5028 0.0265 0.037 Uiso 1 1 calc R . .
C23 C 0.0246(2) 0.3316(2) -0.00343(9) 0.0324(4) Uani 1 1 d . . .
H23 H -0.0140 0.3537 -0.0450 0.039 Uiso 1 1 calc R . .
C24 C -0.0409(2) 0.20803(19) 0.01502(8) 0.0261(4) Uani 1 1 d . . .
C25 C 0.01938(18) 0.18033(17) 0.07794(8) 0.0208(3) Uani 1 1 d . . .
C26 C -0.04277(17) 0.05433(16) 0.09813(8) 0.0205(3) Uani 1 1 d . . .
C27 C -0.16371(19) -0.03976(18) 0.05460(9) 0.0267(4) Uani 1 1 d . . .
C28 C -0.2225(2) -0.0071(2) -0.00864(10) 0.0354(4) Uani 1 1 d . . .
H28 H -0.3046 -0.0702 -0.0376 0.043 Uiso 1 1 calc R . .
C29 C -0.1638(2) 0.1108(2) -0.02765(10) 0.0342(4) Uani 1 1 d . . .
H29 H -0.2044 0.1294 -0.0698 0.041 Uiso 1 1 calc R . .
C30 C -0.2208(2) -0.16206(19) 0.07498(10) 0.0316(4) Uani 1 1 d . . .
H30 H -0.3033 -0.2272 0.0473 0.038 Uiso 1 1 calc R . .
C31 C -0.1574(2) -0.18730(17) 0.13479(11) 0.0302(4) Uani 1 1 d . . .
H31 H -0.1943 -0.2702 0.1490 0.036 Uiso 1 1 calc R . .
C32 C -0.03677(19) -0.08880(16) 0.17494(9) 0.0242(3) Uani 1 1 d . . .
H32 H 0.0071 -0.1077 0.2163 0.029 Uiso 1 1 calc R . .
C33 C 0.49931(18) 0.24157(16) 0.15569(8) 0.0215(3) Uani 1 1 d . . .
H33 H 0.4978 0.1581 0.1622 0.026 Uiso 1 1 calc R . .
C34 C 0.5919(3) 0.4324(2) 0.10025(13) 0.0427(5) Uani 1 1 d . . .
H34A H 0.5508 0.4679 0.1345 0.064 Uiso 1 1 calc R . .
H34B H 0.5378 0.4324 0.0553 0.064 Uiso 1 1 calc R . .
H34C H 0.6975 0.4849 0.1033 0.064 Uiso 1 1 calc R . .
C35 C 0.6623(3) 0.2448(2) 0.07594(11) 0.0391(5) Uani 1 1 d . . .
H35A H 0.7688 0.2951 0.0899 0.059 Uiso 1 1 calc R . .
H35B H 0.6340 0.2439 0.0272 0.059 Uiso 1 1 calc R . .
H35C H 0.6415 0.1569 0.0868 0.059 Uiso 1 1 calc R . .
C36 C 0.0144(3) -0.0031(2) 0.35111(12) 0.0331(5) Uani 0.85 1 d P A 1
H36 H -0.0903 -0.0317 0.3366 0.040 Uiso 0.85 1 calc PR A 1
C37 C -0.0300(4) -0.1394(3) 0.44043(15) 0.0519(8) Uani 0.85 1 d P A 1
H37A H -0.1338 -0.1537 0.4218 0.078 Uiso 0.85 1 calc PR A 1
H37B H -0.0102 -0.1110 0.4889 0.078 Uiso 0.85 1 calc PR A 1
H37C H -0.0122 -0.2193 0.4334 0.078 Uiso 0.85 1 calc PR A 1
C38 C 0.2330(3) -0.0030(2) 0.43200(13) 0.0391(6) Uani 0.85 1 d P A 1
H38A H 0.2885 0.0380 0.3974 0.059 Uiso 0.85 1 calc PR A 1
H38B H 0.2555 -0.0792 0.4420 0.059 Uiso 0.85 1 calc PR A 1
H38C H 0.2620 0.0571 0.4731 0.059 Uiso 0.85 1 calc PR A 1
C36' C 0.1452(13) 0.0178(12) 0.3635(7) 0.032(3) Uani 0.15 1 d P A 2
H36' H 0.2452 0.0222 0.3672 0.038 Uiso 0.15 1 calc PR A 2
C37' C -0.080(2) -0.016(2) 0.4077(12) 0.075(7) Uani 0.15 1 d P A 2
H37D H -0.1628 -0.0981 0.4066 0.112 Uiso 0.15 1 calc PR A 2
H37E H -0.1010 0.0257 0.3682 0.112 Uiso 0.15 1 calc PR A 2
H37F H -0.0701 0.0388 0.4489 0.112 Uiso 0.15 1 calc PR A 2
C38' C 0.139(3) -0.070(3) 0.4723(9) 0.085(8) Uani 0.15 1 d P A 2
H38D H 0.2371 -0.0716 0.4682 0.128 Uiso 0.15 1 calc PR A 2
H38E H 0.0755 -0.1528 0.4832 0.128 Uiso 0.15 1 calc PR A 2
H38F H 0.1501 -0.0028 0.5082 0.128 Uiso 0.15 1 calc 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'
Nd Nd -0.1943 3.0179 '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
O2 Nd1 O1 140.93(4) . .
O2 Nd1 O1W 79.62(4) . .
O1 Nd1 O1W 137.47(4) . .
O2 Nd1 N8 133.62(4) . 1_565
O1 Nd1 N8 74.13(4) . 1_565
O1W Nd1 N8 83.53(4) . 1_565
O2 Nd1 N1 70.84(4) . .
O1 Nd1 N1 72.31(4) . .
O1W Nd1 N1 133.94(4) . .
N8 Nd1 N1 142.06(4) 1_565 .
O2 Nd1 N10 80.54(4) . .
O1 Nd1 N10 76.50(4) . .
O1W Nd1 N10 136.54(4) . .
N8 Nd1 N10 82.87(4) 1_565 .
N1 Nd1 N10 72.57(4) . .
O2 Nd1 N12 77.50(4) . .
O1 Nd1 N12 101.47(4) . .
O1W Nd1 N12 69.90(4) . .
N8 Nd1 N12 134.97(4) 1_565 .
N1 Nd1 N12 69.75(4) . .
N10 Nd1 N12 140.84(4) . .
O2 Nd1 N11 135.26(5) . .
O1 Nd1 N11 69.31(4) . .
O1W Nd1 N11 70.33(4) . .
N8 Nd1 N11 75.66(4) 1_565 .
N1 Nd1 N11 107.82(4) . .
N10 Nd1 N11 143.37(4) . .
N12 Nd1 N11 61.59(4) . .
O2 Nd1 N9 67.86(4) . .
O1 Nd1 N9 124.29(4) . .
O1W Nd1 N9 75.09(4) . .
N8 Nd1 N9 66.12(4) 1_565 .
N1 Nd1 N9 121.67(4) . .
N10 Nd1 N9 61.65(4) . .
N12 Nd1 N9 134.23(4) . .
N11 Nd1 N9 130.51(4) . .
C6 Mo1 C5 141.08(7) . .
C6 Mo1 C3 74.65(7) . .
C5 Mo1 C3 138.32(6) . .
C6 Mo1 C7 72.30(7) . .
C5 Mo1 C7 72.57(6) . .
C3 Mo1 C7 118.08(6) . .
C6 Mo1 C2 145.19(7) . .
C5 Mo1 C2 72.53(6) . .
C3 Mo1 C2 80.49(7) . .
C7 Mo1 C2 142.11(6) . .
C6 Mo1 C8 111.64(7) . .
C5 Mo1 C8 74.24(6) . .
C3 Mo1 C8 70.93(6) . .
C7 Mo1 C8 74.91(6) . .
C2 Mo1 C8 81.87(6) . .
C6 Mo1 C4 75.23(7) . .
C5 Mo1 C4 125.38(6) . .
C3 Mo1 C4 74.82(6) . .
C7 Mo1 C4 139.32(7) . .
C2 Mo1 C4 75.01(7) . .
C8 Mo1 C4 141.23(6) . .
C6 Mo1 C1 83.24(7) . .
C5 Mo1 C1 74.77(6) . .
C3 Mo1 C1 144.03(6) . .
C7 Mo1 C1 80.14(6) . .
C2 Mo1 C1 104.31(6) . .
C8 Mo1 C1 144.75(6) . .
C4 Mo1 C1 72.27(6) . .
Nd1 O1W H1A 120.9(12) . .
Nd1 O1W H1B 126.5(12) . .
H1A O1W H1B 111.8(13) . .
H2A O2W H2B 110.4(14) . .
H3A O3W H3B 110.4(14) . .
C1 N1 Nd1 172.06(13) . .
C8 N8 Nd1 177.65(13) . 1_545
C9 N9 C13 117.42(14) . .
C9 N9 Nd1 123.06(11) . .
C13 N9 Nd1 118.88(10) . .
C20 N10 C14 117.48(14) . .
C20 N10 Nd1 121.69(11) . .
C14 N10 Nd1 119.78(10) . .
C21 N11 C25 117.67(15) . .
C21 N11 Nd1 121.99(11) . .
C25 N11 Nd1 119.69(10) . .
C32 N12 C26 117.60(15) . .
C32 N12 Nd1 121.87(11) . .
C26 N12 Nd1 119.77(10) . .
C33 N13 C34 121.97(15) . .
C33 N13 C35 120.84(16) . .
C34 N13 C35 116.97(16) . .
C36' N14 C36 54.5(6) . .
C36' N14 C37 163.5(6) . .
C36 N14 C37 120.3(2) . .
C36' N14 C38' 122.8(14) . .
C36 N14 C38' 173.7(12) . .
C37 N14 C38' 64.0(12) . .
C36' N14 C38 68.9(6) . .
C36 N14 C38 122.81(18) . .
C37 N14 C38 116.2(2) . .
C38' N14 C38 53.9(12) . .
C36' N14 C37' 113.8(10) . .
C36 N14 C37' 63.9(8) . .
C37 N14 C37' 70.5(8) . .
C38' N14 C37' 115.8(13) . .
C38 N14 C37' 149.2(10) . .
C33 O1 Nd1 141.87(11) . .
C36' O2 C36 58.3(6) . .
C36' O2 Nd1 133.9(6) . .
C36 O2 Nd1 167.33(16) . .
N1 C1 Mo1 179.23(16) . .
N2 C2 Mo1 177.79(16) . .
N3 C3 Mo1 178.09(17) . .
N4 C4 Mo1 177.94(18) . .
N5 C5 Mo1 176.62(14) . .
N6 C6 Mo1 177.3(2) . .
N7 C7 Mo1 177.29(15) . .
N8 C8 Mo1 176.04(15) . .
N9 C9 C10 123.83(16) . .
N9 C9 H9 118.1 . .
C10 C9 H9 118.1 . .
C11 C10 C9 119.07(16) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 119.12(16) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 C13 117.97(15) . .
C11 C12 C17 121.96(16) . .
C13 C12 C17 120.04(16) . .
N9 C13 C12 122.49(14) . .
N9 C13 C14 118.17(14) . .
C12 C13 C14 119.31(15) . .
N10 C14 C15 122.58(15) . .
N10 C14 C13 118.50(14) . .
C15 C14 C13 118.91(15) . .
C18 C15 C14 117.88(17) . .
C18 C15 C16 122.21(16) . .
C14 C15 C16 119.91(16) . .
C17 C16 C15 121.28(16) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C12 120.51(17) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
C19 C18 C15 119.26(16) . .
C19 C18 H18 120.4 . .
C15 C18 H18 120.4 . .
C18 C19 C20 119.24(16) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
N10 C20 C19 123.53(17) . .
N10 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
N11 C21 C22 123.81(18) . .
N11 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
C23 C22 C21 118.83(18) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C24 119.59(16) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C25 118.03(17) . .
C23 C24 C29 122.24(17) . .
C25 C24 C29 119.73(18) . .
N11 C25 C24 122.04(16) . .
N11 C25 C26 118.19(14) . .
C24 C25 C26 119.75(16) . .
N12 C26 C27 122.28(16) . .
N12 C26 C25 118.64(14) . .
C27 C26 C25 119.07(16) . .
C30 C27 C26 117.97(17) . .
C30 C27 C28 122.68(17) . .
C26 C27 C28 119.35(18) . .
C29 C28 C27 121.54(18) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C24 120.55(18) . .
C28 C29 H29 119.7 . .
C24 C29 H29 119.7 . .
C31 C30 C27 119.62(17) . .
C31 C30 H30 120.2 . .
C27 C30 H30 120.2 . .
C30 C31 C32 118.92(17) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
N12 C32 C31 123.60(18) . .
N12 C32 H32 118.2 . .
C31 C32 H32 118.2 . .
O1 C33 N13 124.53(16) . .
O1 C33 H33 117.7 . .
N13 C33 H33 117.7 . .
N13 C34 H34A 109.5 . .
N13 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N13 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N13 C35 H35A 109.5 . .
N13 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N13 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O2 C36 N14 120.9(2) . .
O2 C36 H36 119.6 . .
N14 C36 H36 119.6 . .
N14 C37 H37A 109.5 . .
N14 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N14 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N14 C38 H38A 109.5 . .
N14 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N14 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O2 C36' N14 124.5(10) . .
O2 C36' H36' 117.7 . .
N14 C36' H36' 117.7 . .
N14 C37' H37D 109.5 . .
N14 C37' H37E 109.5 . .
H37D C37' H37E 109.5 . .
N14 C37' H37F 109.5 . .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
N14 C38' H38D 109.5 . .
N14 C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
N14 C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.3886(12) .
Nd1 O1 2.4225(11) .
Nd1 O1W 2.4459(11) .
Nd1 N8 2.5950(14) 1_565
Nd1 N1 2.6354(13) .
Nd1 N10 2.6557(14) .
Nd1 N12 2.6644(14) .
Nd1 N11 2.6786(14) .
Nd1 N9 2.6874(13) .
Mo1 C6 2.153(2) .
Mo1 C5 2.1549(17) .
Mo1 C3 2.1564(17) .
Mo1 C7 2.1587(17) .
Mo1 C2 2.1620(18) .
Mo1 C8 2.1644(15) .
Mo1 C4 2.1676(17) .
Mo1 C1 2.1683(15) .
O1W H1A 0.926(9) .
O1W H1B 0.937(9) .
O2W H2A 0.94(2) .
O2W H2B 0.943(9) .
O3W H3A 0.939(9) .
O3W H3B 0.93(2) .
N1 C1 1.151(2) .
N2 C2 1.152(2) .
N3 C3 1.146(2) .
N4 C4 1.146(2) .
N5 C5 1.150(2) .
N6 C6 1.145(3) .
N7 C7 1.148(2) .
N8 C8 1.149(2) .
N8 Nd1 2.5950(14) 1_545
N9 C9 1.327(2) .
N9 C13 1.360(2) .
N10 C20 1.332(2) .
N10 C14 1.363(2) .
N11 C21 1.329(2) .
N11 C25 1.361(2) .
N12 C32 1.327(2) .
N12 C26 1.365(2) .
N13 C33 1.313(2) .
N13 C34 1.453(3) .
N13 C35 1.459(2) .
N14 C36' 1.288(13) .
N14 C36 1.327(3) .
N14 C37 1.458(3) .
N14 C38' 1.503(18) .
N14 C38 1.505(3) .
N14 C37' 1.577(18) .
O1 C33 1.2469(19) .
O2 C36' 1.226(15) .
O2 C36 1.231(2) .
C9 C10 1.403(2) .
C9 H9 0.9500 .
C10 C11 1.364(3) .
C10 H10 0.9500 .
C11 C12 1.408(2) .
C11 H11 0.9500 .
C12 C13 1.413(2) .
C12 C17 1.433(2) .
C13 C14 1.445(2) .
C14 C15 1.411(2) .
C15 C18 1.408(3) .
C15 C16 1.434(3) .
C16 C17 1.346(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.364(3) .
C18 H18 0.9500 .
C19 C20 1.402(2) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.405(2) .
C21 H21 0.9500 .
C22 C23 1.359(3) .
C22 H22 0.9500 .
C23 C24 1.405(3) .
C23 H23 0.9500 .
C24 C25 1.417(2) .
C24 C29 1.430(3) .
C25 C26 1.438(2) .
C26 C27 1.413(2) .
C27 C30 1.399(3) .
C27 C28 1.441(3) .
C28 C29 1.347(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.365(3) .
C30 H30 0.9500 .
C31 C32 1.404(2) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C36' H36' 0.9500 .
C37' H37D 0.9800 .
C37' H37E 0.9800 .
C37' H37F 0.9800 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A N4 0.926(9) 1.894(10) 2.815(2) 172.8(18) 1_455
O1W H1B O2W 0.937(9) 1.707(10) 2.6358(17) 170.4(19) 1_455
O2W H2A N5 0.94(2) 1.981(12) 2.897(2) 167(2) 1_665
O2W H2B O3W 0.943(9) 1.830(11) 2.768(2) 173(2) .
O3W H3A N7 0.939(9) 1.962(10) 2.895(2) 172(2) 1_665
O3W H3B N3 0.93(2) 1.911(10) 2.843(2) 175(2) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Nd1 N9 C9 -93.89(13) .
O1 Nd1 N9 C9 128.64(12) .
O1W Nd1 N9 C9 -9.21(12) .
N8 Nd1 N9 C9 80.23(13) 1_565
N1 Nd1 N9 C9 -142.02(12) .
N10 Nd1 N9 C9 175.09(14) .
N12 Nd1 N9 C9 -50.13(14) .
N11 Nd1 N9 C9 37.49(14) .
O2 Nd1 N9 C13 76.70(11) .
O1 Nd1 N9 C13 -60.78(12) .
O1W Nd1 N9 C13 161.37(11) .
N8 Nd1 N9 C13 -109.18(12) 1_565
N1 Nd1 N9 C13 28.57(12) .
N10 Nd1 N9 C13 -14.32(10) .
N12 Nd1 N9 C13 120.46(11) .
N11 Nd1 N9 C13 -151.92(10) .
O2 Nd1 N10 C20 112.24(13) .
O1 Nd1 N10 C20 -35.91(12) .
O1W Nd1 N10 C20 176.06(11) .
N8 Nd1 N10 C20 -111.23(13) 1_565
N1 Nd1 N10 C20 39.49(12) .
N12 Nd1 N10 C20 55.76(15) .
N11 Nd1 N10 C20 -57.14(15) .
N9 Nd1 N10 C20 -177.89(14) .
O2 Nd1 N10 C14 -55.73(11) .
O1 Nd1 N10 C14 156.12(12) .
O1W Nd1 N10 C14 8.09(14) .
N8 Nd1 N10 C14 80.80(11) 1_565
N1 Nd1 N10 C14 -128.48(12) .
N12 Nd1 N10 C14 -112.21(11) .
N11 Nd1 N10 C14 134.89(11) .
N9 Nd1 N10 C14 14.14(10) .
O2 Nd1 N11 C21 155.97(12) .
O1 Nd1 N11 C21 -61.11(13) .
O1W Nd1 N11 C21 105.20(13) .
N8 Nd1 N11 C21 17.05(13) 1_565
N1 Nd1 N11 C21 -123.56(13) .
N10 Nd1 N11 C21 -39.00(16) .
N12 Nd1 N11 C21 -177.60(14) .
N9 Nd1 N11 C21 56.88(14) .
O2 Nd1 N11 C25 -14.55(14) .
O1 Nd1 N11 C25 128.37(12) .
O1W Nd1 N11 C25 -65.32(11) .
N8 Nd1 N11 C25 -153.47(12) 1_565
N1 Nd1 N11 C25 65.92(12) .
N10 Nd1 N11 C25 150.48(10) .
N12 Nd1 N11 C25 11.88(10) .
N9 Nd1 N11 C25 -113.64(11) .
O2 Nd1 N12 C32 -20.46(12) .
O1 Nd1 N12 C32 119.57(12) .
O1W Nd1 N12 C32 -103.84(12) .
N8 Nd1 N12 C32 -161.48(11) 1_565
N1 Nd1 N12 C32 53.48(12) .
N10 Nd1 N12 C32 36.92(15) .
N11 Nd1 N12 C32 178.26(13) .
N9 Nd1 N12 C32 -61.47(13) .
O2 Nd1 N12 C26 149.28(11) .
O1 Nd1 N12 C26 -70.69(11) .
O1W Nd1 N12 C26 65.90(11) .
N8 Nd1 N12 C26 8.26(13) 1_565
N1 Nd1 N12 C26 -136.78(12) .
N10 Nd1 N12 C26 -153.33(10) .
N11 Nd1 N12 C26 -12.00(10) .
N9 Nd1 N12 C26 108.27(11) .
O2 Nd1 O1 C33 44.4(2) .
O1W Nd1 O1 C33 -112.57(18) .
N8 Nd1 O1 C33 -173.67(19) 1_565
N1 Nd1 O1 C33 24.31(18) .
N10 Nd1 O1 C33 100.03(18) .
N12 Nd1 O1 C33 -39.88(19) .
N11 Nd1 O1 C33 -93.33(18) .
N9 Nd1 O1 C33 141.02(17) .
O1 Nd1 O2 C36' 33.2(8) .
O1W Nd1 O2 C36' -162.4(8) .
N8 Nd1 O2 C36' -91.9(8) 1_565
N1 Nd1 O2 C36' 53.4(8) .
N10 Nd1 O2 C36' -21.3(8) .
N12 Nd1 O2 C36' 126.1(8) .
N11 Nd1 O2 C36' 149.7(8) .
N9 Nd1 O2 C36' -84.4(8) .
O1 Nd1 O2 C36 -163.1(6) .
O1W Nd1 O2 C36 1.3(6) .
N8 Nd1 O2 C36 71.9(6) 1_565
N1 Nd1 O2 C36 -142.8(6) .
N10 Nd1 O2 C36 142.4(6) .
N12 Nd1 O2 C36 -70.2(6) .
N11 Nd1 O2 C36 -46.5(7) .
N9 Nd1 O2 C36 79.3(6) .
C13 N9 C9 C10 -2.2(2) .
Nd1 N9 C9 C10 168.51(13) .
N9 C9 C10 C11 -0.3(3) .
C9 C10 C11 C12 1.7(3) .
C10 C11 C12 C13 -0.6(3) .
C10 C11 C12 C17 177.49(17) .
C9 N9 C13 C12 3.4(2) .
Nd1 N9 C13 C12 -167.75(12) .
C9 N9 C13 C14 -174.77(14) .
Nd1 N9 C13 C14 14.12(17) .
C11 C12 C13 N9 -2.0(2) .
C17 C12 C13 N9 179.84(15) .
C11 C12 C13 C14 176.11(15) .
C17 C12 C13 C14 -2.1(2) .
C20 N10 C14 C15 -1.6(2) .
Nd1 N10 C14 C15 166.89(12) .
C20 N10 C14 C13 177.90(14) .
Nd1 N10 C14 C13 -13.64(18) .
N9 C13 C14 N10 -0.5(2) .
C12 C13 C14 N10 -178.71(14) .
N9 C13 C14 C15 178.98(14) .
C12 C13 C14 C15 0.8(2) .
N10 C14 C15 C18 0.5(2) .
C13 C14 C15 C18 -178.94(15) .
N10 C14 C15 C16 -179.84(15) .
C13 C14 C15 C16 0.7(2) .
C18 C15 C16 C17 178.69(18) .
C14 C15 C16 C17 -0.9(3) .
C15 C16 C17 C12 -0.4(3) .
C11 C12 C17 C16 -176.22(18) .
C13 C12 C17 C16 1.9(3) .
C14 C15 C18 C19 0.8(3) .
C16 C15 C18 C19 -178.80(17) .
C15 C18 C19 C20 -1.1(3) .
C14 N10 C20 C19 1.3(2) .
Nd1 N10 C20 C19 -166.90(13) .
C18 C19 C20 N10 0.0(3) .
C25 N11 C21 C22 1.5(3) .
Nd1 N11 C21 C22 -169.19(13) .
N11 C21 C22 C23 -0.6(3) .
C21 C22 C23 C24 -0.7(3) .
C22 C23 C24 C25 1.0(2) .
C22 C23 C24 C29 -178.38(17) .
C21 N11 C25 C24 -1.2(2) .
Nd1 N11 C25 C24 169.74(11) .
C21 N11 C25 C26 177.67(14) .
Nd1 N11 C25 C26 -11.40(18) .
C23 C24 C25 N11 0.0(2) .
C29 C24 C25 N11 179.34(15) .
C23 C24 C25 C26 -178.86(15) .
C29 C24 C25 C26 0.5(2) .
C32 N12 C26 C27 0.8(2) .
Nd1 N12 C26 C27 -169.36(11) .
C32 N12 C26 C25 -177.91(14) .
Nd1 N12 C26 C25 11.92(18) .
N11 C25 C26 N12 -0.3(2) .
C24 C25 C26 N12 178.59(14) .
N11 C25 C26 C27 -179.06(14) .
C24 C25 C26 C27 -0.2(2) .
N12 C26 C27 C30 0.4(2) .
C25 C26 C27 C30 179.14(15) .
N12 C26 C27 C28 -179.14(15) .
C25 C26 C27 C28 -0.4(2) .
C30 C27 C28 C29 -178.81(18) .
C26 C27 C28 C29 0.7(3) .
C27 C28 C29 C24 -0.4(3) .
C23 C24 C29 C28 179.13(17) .
C25 C24 C29 C28 -0.2(3) .
C26 C27 C30 C31 -1.2(2) .
C28 C27 C30 C31 178.36(17) .
C27 C30 C31 C32 0.7(3) .
C26 N12 C32 C31 -1.3(2) .
Nd1 N12 C32 C31 168.62(12) .
C30 C31 C32 N12 0.6(3) .
Nd1 O1 C33 N13 152.67(14) .
C34 N13 C33 O1 3.0(3) .
C35 N13 C33 O1 177.48(18) .
C36' O2 C36 N14 10.8(7) .
Nd1 O2 C36 N14 -155.5(5) .
C36' N14 C36 O2 -10.8(7) .
C37 N14 C36 O2 -172.1(2) .
C38 N14 C36 O2 -1.5(3) .
C37' N14 C36 O2 143.8(11) .
C36 O2 C36' N14 -11.6(8) .
Nd1 O2 C36' N14 164.2(6) .
C36 N14 C36' O2 11.3(7) .
C37 N14 C36' O2 88(2) .
C38' N14 C36' O2 -161.9(14) .
C38 N14 C36' O2 -160.4(13) .
C37' N14 C36' O2 -13.6(18) .
