##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2011-08-22
_journal_date_accepted     2011-08-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     10
_journal_page_first     m1348
_journal_page_last     m1348
_journal_paper_category     QM
_journal_coeditor_code     TK2784
_publ_contact_author_name     'Dr. Kargar, Hadi'
_publ_contact_author_address
;
Chemistry Department,
      Payame Noor University,
      Tehran 19395-4697,
      I. R. of IRAN
;
_publ_contact_author_email     'hkargar@pnu.ac.ir'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
{5,5'-Bis(diethylamino)-2,2'-[(2,2-dimethylpropane-1,3-diyl)\
bis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI)
;
loop_
    _publ_author_name
    _publ_author_address
    'Kargar, Hadi'
;
      Chemistry Department,
      Payame Noor University,
      Tehran 19395-4697,
      I. R. of Iran
;
    'Kia, Reza'
;
      X-ray Crystallography Laboratory,
      Plasma Physics Research Center,
      Science and Research Branch,
      Islamic Azad University,
      Tehran,
      Iran
      and
      Department of Chemistry,
      Science and Research Branch,
      Islamic Azad University,
      Tehran,
      Iran
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
{5,5'-Bis(diethylamino)-2,2'-[(2,2-dimethylpropane-1,3-
diyl)bis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI)
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C27 H38 Mo N4 O4'
_chemical_formula_sum     'C27 H38 Mo N4 O4'
_chemical_formula_iupac     '[Mo (C27 H38 N4 O2) O2]'
_chemical_formula_weight     578.55
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     9.1561(9)
_cell_length_b     20.6965(16)
_cell_length_c     28.482(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5397.4(8)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     76.43
_cell_measurement_theta_min     1.84
_cell_measurement_theta_max     29.50
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     dark-red
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.424
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2416
_exptl_absorpt_coefficient_mu     0.525
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
                              '[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]'
_exptl_absorpt_correction_T_min     0.918
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details     ?
_diffrn_ambient_temperature     291(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDS 2T Image Plate'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     '0.15 mm'
_diffrn_reflns_number     23235
_diffrn_reflns_av_R_equivalents     0.0831
_diffrn_reflns_av_sigmaI/netI     0.0971
_diffrn_reflns_theta_min     2.09
_diffrn_reflns_theta_max     29.15
_diffrn_reflns_theta_full     29.15
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     -38
_diffrn_reflns_limit_l_max     32
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     7253
_reflns_number_gt     3501
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1191
_refine_ls_R_factor_gt     0.0412
_refine_ls_wR_factor_gt     0.0701
_refine_ls_wR_factor_ref     0.0853
_refine_ls_goodness_of_fit_ref     0.804
_refine_ls_restrained_S_all     0.804
_refine_ls_number_reflns     7253
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.627
_refine_diff_density_min     -0.617
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'X-AREA (Stoe & Cie, 2009)'
_computing_cell_refinement     'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction     'X-AREA (Stoe & Cie, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mo Mo1 0.49195(3) 0.442570(12) 0.139197(9) 0.03834(7) Uani d . 1 1 . .
    O O1 0.4476(2) 0.54138(9) 0.13559(7) 0.0380(5) Uani d . 1 1 . .
    O O2 0.3715(2) 0.43150(10) 0.08334(8) 0.0435(5) Uani d . 1 1 . .
    O O3 0.3721(2) 0.43668(12) 0.18463(8) 0.0553(6) Uani d . 1 1 . .
    O O4 0.5773(2) 0.36911(10) 0.13823(10) 0.0583(6) Uani d . 1 1 . .
    N N1 0.6703(3) 0.47939(12) 0.18040(10) 0.0391(6) Uani d . 1 1 . .
    N N2 0.6620(3) 0.47492(12) 0.08281(9) 0.0369(6) Uani d . 1 1 . .
    N N3 0.2751(3) 0.73949(13) 0.19983(10) 0.0462(7) Uani d . 1 1 . .
    N N4 0.2220(3) 0.30286(16) -0.04657(12) 0.0670(10) Uani d . 1 1 . .
    C C1 0.4504(3) 0.58292(14) 0.17016(11) 0.0332(7) Uani d . 1 1 . .
    C C2 0.3614(3) 0.63792(14) 0.16787(11) 0.0344(7) Uani d . 1 1 . .
    H H2A 0.2977 0.6424 0.1427 0.041 Uiso calc R 1 1 . .
    C C3 0.3648(3) 0.68669(15) 0.20226(11) 0.0371(7) Uani d . 1 1 . .
    C C4 0.4634(3) 0.67881(15) 0.24025(11) 0.0440(8) Uani d . 1 1 . .
    H H4A 0.4677 0.7100 0.2637 0.053 Uiso calc R 1 1 . .
    C C5 0.5515(3) 0.62622(16) 0.24259(11) 0.0437(8) Uani d . 1 1 . .
    H H5A 0.6163 0.6230 0.2676 0.052 Uiso calc R 1 1 . .
    C C6 0.5496(3) 0.57600(14) 0.20878(11) 0.0360(7) Uani d . 1 1 . .
    C C7 0.6614(3) 0.52931(16) 0.20827(11) 0.0413(8) Uani d . 1 1 . .
    H H7A 0.7364 0.5346 0.2300 0.050 Uiso calc R 1 1 . .
    C C8 0.8160(3) 0.45126(17) 0.17236(13) 0.0522(9) Uani d . 1 1 . .
    H H8A 0.8060 0.4052 0.1669 0.063 Uiso calc R 1 1 . .
    H H8B 0.8750 0.4571 0.2003 0.063 Uiso calc R 1 1 . .
    C C9 0.8949(3) 0.48238(17) 0.13003(13) 0.0501(9) Uani d . 1 1 . .
    C C10 0.7854(3) 0.51603(15) 0.09690(12) 0.0434(8) Uani d . 1 1 . .
    H H10A 0.7475 0.5543 0.1124 0.052 Uiso calc R 1 1 . .
    H H10B 0.8368 0.5301 0.0689 0.052 Uiso calc R 1 1 . .
    C C11 0.6523(3) 0.45916(14) 0.03940(12) 0.0391(8) Uani d . 1 1 . .
    H H11A 0.7250 0.4742 0.0194 0.047 Uiso calc R 1 1 . .
    C C12 0.5390(3) 0.42037(14) 0.01886(11) 0.0362(7) Uani d . 1 1 . .
    C C13 0.5568(3) 0.39713(16) -0.02727(11) 0.0427(8) Uani d . 1 1 A .
    H H13A 0.6415 0.4078 -0.0436 0.051 Uiso calc R 1 1 . .
    C C14 0.4546(3) 0.35966(16) -0.04896(12) 0.0477(9) Uani d . 1 1 . .
    H H14A 0.4721 0.3445 -0.0792 0.057 Uiso calc R 1 1 A .
    C C15 0.3227(3) 0.34347(17) -0.02622(12) 0.0432(8) Uani d . 1 1 A .
    C C16 0.2983(3) 0.37042(15) 0.01826(11) 0.0381(7) Uani d . 1 1 . .
    H H16A 0.2091 0.3635 0.0331 0.046 Uiso calc R 1 1 A .
    C C17 0.4042(3) 0.40730(14) 0.04073(11) 0.0350(7) Uani d . 1 1 A .
    C C18 0.9790(4) 0.4305(2) 0.10277(15) 0.0779(13) Uani d . 1 1 . .
    H H18A 1.0274 0.4500 0.0764 0.117 Uiso calc R 1 1 . .
    H H18B 0.9121 0.3982 0.0918 0.117 Uiso calc R 1 1 . .
    H H18C 1.0502 0.4109 0.1230 0.117 Uiso calc R 1 1 . .
    C C19 1.0010(4) 0.5349(2) 0.14705(15) 0.0786(12) Uani d . 1 1 . .
    H H19A 0.9479 0.5672 0.1643 0.118 Uiso calc R 1 1 . .
    H H19B 1.0477 0.5546 0.1205 0.118 Uiso calc R 1 1 . .
    H H19C 1.0735 0.5158 0.1670 0.118 Uiso calc R 1 1 . .
    C C20 0.2832(4) 0.79287(17) 0.23365(14) 0.0596(10) Uani d . 1 1 . .
    H H20A 0.2977 0.7750 0.2648 0.072 Uiso calc R 1 1 . .
    H H20B 0.1906 0.8156 0.2337 0.072 Uiso calc R 1 1 . .
    C C21 0.4011(5) 0.8398(2) 0.22395(16) 0.0779(13) Uani d . 1 1 . .
    H H21A 0.4103 0.8689 0.2500 0.117 Uiso calc R 1 1 . .
    H H21B 0.3780 0.8637 0.1961 0.117 Uiso calc R 1 1 . .
    H H21C 0.4915 0.8171 0.2195 0.117 Uiso calc R 1 1 . .
    C C22 0.1724(4) 0.74766(17) 0.16090(13) 0.0528(9) Uani d . 1 1 . .
    H H22A 0.0958 0.7772 0.1706 0.063 Uiso calc R 1 1 . .
    H H22B 0.1271 0.7063 0.1542 0.063 Uiso calc R 1 1 . .
    C C23 0.2410(4) 0.77286(18) 0.11687(14) 0.0657(11) Uani d . 1 1 . .
    H H23A 0.1680 0.7764 0.0928 0.099 Uiso calc R 1 1 . .
    H H23B 0.3163 0.7437 0.1068 0.099 Uiso calc R 1 1 . .
    H H23C 0.2826 0.8147 0.1228 0.099 Uiso calc R 1 1 . .
    C C24 0.0879(4) 0.2846(2) -0.02313(14) 0.0633(11) Uani d . 1 1 A .
    H H24A 0.1085 0.2782 0.0100 0.076 Uiso calc R 1 1 . .
    H H24B 0.0553 0.2435 -0.0358 0.076 Uiso calc R 1 1 . .
    C C25 -0.0340(4) 0.3327(2) -0.02772(16) 0.0821(14) Uani d . 1 1 . .
    H H25A -0.1194 0.3164 -0.0121 0.123 Uiso calc R 1 1 A .
    H H25B -0.0554 0.3395 -0.0603 0.123 Uiso calc R 1 1 . .
    H H25C -0.0053 0.3728 -0.0136 0.123 Uiso calc R 1 1 . .
    C C26A 0.2695(11) 0.2569(6) -0.0854(3) 0.060(3) Uani d P 0.588(18) 1 A 1
    H H26A 0.3728 0.2474 -0.0823 0.072 Uiso calc PR 0.588(18) 1 A 1
    H H26B 0.2159 0.2166 -0.0828 0.072 Uiso calc PR 0.588(18) 1 A 1
    C C27A 0.2401(10) 0.2877(5) -0.1326(4) 0.085(4) Uani d P 0.588(18) 1 A 1
    H H27A 0.2656 0.2579 -0.1572 0.127 Uiso calc PR 0.588(18) 1 A 1
    H H27B 0.2977 0.3262 -0.1357 0.127 Uiso calc PR 0.588(18) 1 A 1
    H H27C 0.1384 0.2984 -0.1351 0.127 Uiso calc PR 0.588(18) 1 A 1
    C C27B 0.3204(19) 0.2334(7) -0.1047(8) 0.104(7) Uani d P 0.412(18) 1 A 2
    H H27D 0.3417 0.2254 -0.1372 0.155 Uiso calc PR 0.412(18) 1 A 2
    H H27E 0.2672 0.1974 -0.0920 0.155 Uiso calc PR 0.412(18) 1 A 2
    H H27F 0.4101 0.2387 -0.0877 0.155 Uiso calc PR 0.412(18) 1 A 2
    C C26B 0.2313(13) 0.2929(7) -0.1004(6) 0.064(4) Uani d P 0.412(18) 1 A 2
    H H26C 0.1351 0.2870 -0.1140 0.076 Uiso calc PR 0.412(18) 1 A 2
    H H26D 0.2787 0.3293 -0.1156 0.076 Uiso calc PR 0.412(18) 1 A 2
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Mo1 0.03924(12) 0.03549(11) 0.04029(13) -0.00411(14) 0.00207(15)
                                                                    -0.00126(15)
    O1 0.0455(10) 0.0372(11) 0.0313(11) 0.0045(8) -0.0070(9) -0.0051(10)
    O2 0.0376(11) 0.0498(14) 0.0430(13) -0.0068(10) 0.0013(10) -0.0123(11)
    O3 0.0568(14) 0.0621(16) 0.0469(14) -0.0094(13) 0.0114(11) 0.0036(14)
    O4 0.0646(15) 0.0350(12) 0.0753(17) -0.0016(11) 0.0033(15) 0.0014(14)
    N1 0.0414(15) 0.0372(16) 0.0386(16) 0.0064(12) -0.0060(12) 0.0040(13)
    N2 0.0335(13) 0.0349(15) 0.0423(17) -0.0025(11) -0.0008(12) -0.0025(13)
    N3 0.0547(17) 0.0393(16) 0.0447(18) 0.0062(13) -0.0016(14) -0.0032(14)
    N4 0.056(2) 0.093(3) 0.052(2) -0.0285(18) 0.0033(15) -0.0278(19)
    C1 0.0314(14) 0.0345(15) 0.0338(17) -0.0039(12) 0.0011(12) -0.0007(14)
    C2 0.0333(15) 0.0413(18) 0.0285(17) -0.0002(13) -0.0013(13) -0.0017(14)
    C3 0.0385(16) 0.0388(18) 0.0339(18) -0.0004(14) 0.0032(13) 0.0012(15)
    C4 0.054(2) 0.0400(18) 0.0379(19) -0.0007(15) -0.0071(14) -0.0084(15)
    C5 0.0487(19) 0.0503(19) 0.0321(17) -0.0063(15) -0.0086(14) -0.0014(16)
    C6 0.0392(16) 0.0363(16) 0.0324(16) -0.0031(12) -0.0040(13) -0.0008(14)
    C7 0.0409(18) 0.0488(19) 0.0342(18) -0.0032(15) -0.0070(14) 0.0038(16)
    C8 0.0419(18) 0.047(2) 0.067(3) 0.0110(16) -0.0086(17) -0.004(2)
    C9 0.0333(16) 0.059(2) 0.059(2) 0.0013(15) -0.0030(16) -0.0093(19)
    C10 0.0398(17) 0.0400(18) 0.050(2) -0.0094(14) 0.0000(15) -0.0072(16)
    C11 0.0362(16) 0.0352(19) 0.046(2) -0.0001(13) 0.0059(14) 0.0000(15)
    C12 0.0345(17) 0.0358(16) 0.0382(17) -0.0017(12) -0.0039(13) -0.0004(14)
    C13 0.0404(17) 0.053(2) 0.0343(18) -0.0016(15) 0.0044(14) 0.0036(16)
    C14 0.051(2) 0.058(2) 0.0347(18) -0.0049(16) -0.0017(15) -0.0079(17)
    C15 0.0405(18) 0.051(2) 0.038(2) -0.0048(15) -0.0045(15) -0.0028(17)
    C16 0.0358(16) 0.0417(18) 0.0368(19) -0.0050(14) 0.0009(14) 0.0007(16)
    C17 0.0357(16) 0.0327(17) 0.0365(19) 0.0005(13) -0.0021(13) -0.0018(14)
    C18 0.063(3) 0.092(3) 0.079(3) 0.033(2) 0.004(2) -0.012(2)
    C19 0.060(2) 0.098(3) 0.078(3) -0.023(2) -0.022(2) -0.002(2)
    C20 0.064(3) 0.055(2) 0.059(3) 0.0127(19) 0.0056(19) -0.0100(19)
    C21 0.078(3) 0.064(3) 0.091(4) -0.005(2) -0.020(3) -0.008(2)
    C22 0.049(2) 0.043(2) 0.067(3) 0.0097(16) 0.0022(18) -0.0001(19)
    C23 0.086(3) 0.053(2) 0.059(3) -0.005(2) -0.003(2) 0.012(2)
    C24 0.059(2) 0.071(3) 0.059(3) -0.027(2) -0.006(2) -0.011(2)
    C25 0.067(3) 0.103(4) 0.077(3) -0.013(3) -0.001(2) -0.009(3)
    C26A 0.076(6) 0.054(7) 0.049(6) -0.018(5) -0.006(4) -0.008(5)
    C27A 0.094(6) 0.115(8) 0.045(7) -0.025(5) -0.017(5) -0.006(6)
    C27B 0.104(12) 0.076(10) 0.132(16) 0.005(8) -0.018(10) -0.056(10)
    C26B 0.065(7) 0.072(9) 0.055(12) -0.020(6) -0.018(6) -0.007(7)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mo1 O3 . 1.701(2) y
    Mo1 O4 . 1.710(2) y
    Mo1 O2 . 1.949(2) y
    Mo1 O1 . 2.0875(18) y
    Mo1 N1 . 2.151(3) y
    Mo1 N2 . 2.335(3) y
    O1 C1 . 1.307(3) ?
    O2 C17 . 1.346(3) ?
    N1 C7 . 1.305(4) ?
    N1 C8 . 1.473(4) ?
    N2 C11 . 1.282(4) ?
    N2 C10 . 1.470(4) ?
    N3 C3 . 1.369(4) ?
    N3 C22 . 1.464(4) ?
    N3 C20 . 1.468(4) ?
    N4 C15 . 1.376(4) ?
    N4 C24 . 1.448(4) ?
    N4 C26A . 1.521(11) ?
    N4 C26B . 1.550(17) ?
    C1 C2 . 1.402(4) ?
    C1 C6 . 1.434(4) ?
    C2 C3 . 1.407(4) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.419(4) ?
    C4 C5 . 1.356(4) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.417(4) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.408(4) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.546(5) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C18 . 1.532(5) ?
    C9 C19 . 1.536(5) ?
    C9 C10 . 1.543(4) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C12 . 1.436(4) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.409(4) ?
    C12 C17 . 1.409(4) ?
    C13 C14 . 1.363(4) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.410(4) ?
    C14 H14A . 0.9300 ?
    C15 C16 . 1.402(4) ?
    C16 C17 . 1.390(4) ?
    C16 H16A . 0.9300 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C20 C21 . 1.477(5) ?
    C20 H20A . 0.9700 ?
    C20 H20B . 0.9700 ?
    C21 H21A . 0.9600 ?
    C21 H21B . 0.9600 ?
    C21 H21C . 0.9600 ?
    C22 C23 . 1.496(5) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 H23A . 0.9600 ?
    C23 H23B . 0.9600 ?
    C23 H23C . 0.9600 ?
    C24 C25 . 1.501(5) ?
    C24 H24A . 0.9700 ?
    C24 H24B . 0.9700 ?
    C25 H25A . 0.9600 ?
    C25 H25B . 0.9600 ?
    C25 H25C . 0.9600 ?
    C26A C27A . 1.514(16) ?
    C26A H26A . 0.9700 ?
    C26A H26B . 0.9700 ?
    C27A H27A . 0.9600 ?
    C27A H27B . 0.9600 ?
    C27A H27C . 0.9600 ?
    C27B C26B . 1.48(2) ?
    C27B H27D . 0.9600 ?
    C27B H27E . 0.9600 ?
    C27B H27F . 0.9600 ?
    C26B H26C . 0.9700 ?
    C26B H26D . 0.9700 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O3 Mo1 O4 . . 104.10(12) ?
    O3 Mo1 O2 . . 104.32(10) ?
    O4 Mo1 O2 . . 98.11(11) ?
    O3 Mo1 O1 . . 88.97(10) ?
    O4 Mo1 O1 . . 163.60(9) ?
    O2 Mo1 O1 . . 87.99(9) ?
    O3 Mo1 N1 . . 95.75(11) ?
    O4 Mo1 N1 . . 88.67(11) ?
    O2 Mo1 N1 . . 156.44(10) ?
    O1 Mo1 N1 . . 80.07(9) ?
    O3 Mo1 N2 . . 166.90(10) ?
    O4 Mo1 N2 . . 86.50(10) ?
    O2 Mo1 N2 . . 81.35(9) ?
    O1 Mo1 N2 . . 79.35(8) ?
    N1 Mo1 N2 . . 76.55(10) ?
    C1 O1 Mo1 . . 127.10(19) ?
    C17 O2 Mo1 . . 130.82(18) ?
    C7 N1 C8 . . 117.7(3) ?
    C7 N1 Mo1 . . 124.4(2) ?
    C8 N1 Mo1 . . 117.6(2) ?
    C11 N2 C10 . . 117.7(3) ?
    C11 N2 Mo1 . . 123.0(2) ?
    C10 N2 Mo1 . . 119.4(2) ?
    C3 N3 C22 . . 121.1(3) ?
    C3 N3 C20 . . 122.5(3) ?
    C22 N3 C20 . . 116.3(3) ?
    C15 N4 C24 . . 122.3(3) ?
    C15 N4 C26A . . 119.8(4) ?
    C24 N4 C26A . . 114.4(4) ?
    C15 N4 C26B . . 117.5(5) ?
    C24 N4 C26B . . 117.9(5) ?
    O1 C1 C2 . . 119.2(3) ?
    O1 C1 C6 . . 121.7(3) ?
    C2 C1 C6 . . 119.0(3) ?
    C1 C2 C3 . . 122.5(3) ?
    C1 C2 H2A . . 118.7 ?
    C3 C2 H2A . . 118.7 ?
    N3 C3 C2 . . 121.6(3) ?
    N3 C3 C4 . . 120.8(3) ?
    C2 C3 C4 . . 117.6(3) ?
    C5 C4 C3 . . 120.5(3) ?
    C5 C4 H4A . . 119.7 ?
    C3 C4 H4A . . 119.7 ?
    C4 C5 C6 . . 123.2(3) ?
    C4 C5 H5A . . 118.4 ?
    C6 C5 H5A . . 118.4 ?
    C7 C6 C5 . . 120.1(3) ?
    C7 C6 C1 . . 121.4(3) ?
    C5 C6 C1 . . 117.1(3) ?
    N1 C7 C6 . . 126.5(3) ?
    N1 C7 H7A . . 116.7 ?
    C6 C7 H7A . . 116.7 ?
    N1 C8 C9 . . 112.3(3) ?
    N1 C8 H8A . . 109.1 ?
    C9 C8 H8A . . 109.1 ?
    N1 C8 H8B . . 109.1 ?
    C9 C8 H8B . . 109.1 ?
    H8A C8 H8B . . 107.9 ?
    C18 C9 C19 . . 109.8(3) ?
    C18 C9 C10 . . 109.4(3) ?
    C19 C9 C10 . . 106.5(3) ?
    C18 C9 C8 . . 109.8(3) ?
    C19 C9 C8 . . 110.1(3) ?
    C10 C9 C8 . . 111.2(3) ?
    N2 C10 C9 . . 113.9(3) ?
    N2 C10 H10A . . 108.8 ?
    C9 C10 H10A . . 108.8 ?
    N2 C10 H10B . . 108.8 ?
    C9 C10 H10B . . 108.8 ?
    H10A C10 H10B . . 107.7 ?
    N2 C11 C12 . . 125.8(3) ?
    N2 C11 H11A . . 117.1 ?
    C12 C11 H11A . . 117.1 ?
    C13 C12 C17 . . 116.6(3) ?
    C13 C12 C11 . . 119.2(3) ?
    C17 C12 C11 . . 124.1(3) ?
    C14 C13 C12 . . 122.5(3) ?
    C14 C13 H13A . . 118.7 ?
    C12 C13 H13A . . 118.7 ?
    C13 C14 C15 . . 121.0(3) ?
    C13 C14 H14A . . 119.5 ?
    C15 C14 H14A . . 119.5 ?
    N4 C15 C16 . . 121.1(3) ?
    N4 C15 C14 . . 121.7(3) ?
    C16 C15 C14 . . 117.2(3) ?
    C17 C16 C15 . . 121.5(3) ?
    C17 C16 H16A . . 119.2 ?
    C15 C16 H16A . . 119.2 ?
    O2 C17 C16 . . 117.7(3) ?
    O2 C17 C12 . . 121.4(3) ?
    C16 C17 C12 . . 120.9(3) ?
    C9 C18 H18A . . 109.5 ?
    C9 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C9 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C9 C19 H19A . . 109.5 ?
    C9 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C9 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    N3 C20 C21 . . 114.1(3) ?
    N3 C20 H20A . . 108.7 ?
    C21 C20 H20A . . 108.7 ?
    N3 C20 H20B . . 108.7 ?
    C21 C20 H20B . . 108.7 ?
    H20A C20 H20B . . 107.6 ?
    C20 C21 H21A . . 109.5 ?
    C20 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C20 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    N3 C22 C23 . . 113.9(3) ?
    N3 C22 H22A . . 108.8 ?
    C23 C22 H22A . . 108.8 ?
    N3 C22 H22B . . 108.8 ?
    C23 C22 H22B . . 108.8 ?
    H22A C22 H22B . . 107.7 ?
    C22 C23 H23A . . 109.5 ?
    C22 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C22 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    N4 C24 C25 . . 114.7(4) ?
    N4 C24 H24A . . 108.6 ?
    C25 C24 H24A . . 108.6 ?
    N4 C24 H24B . . 108.6 ?
    C25 C24 H24B . . 108.6 ?
    H24A C24 H24B . . 107.6 ?
    C24 C25 H25A . . 109.5 ?
    C24 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    C24 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    C27A C26A N4 . . 109.4(11) ?
    C27A C26A H26A . . 109.8 ?
    N4 C26A H26A . . 109.8 ?
    C27A C26A H26B . . 109.8 ?
    N4 C26A H26B . . 109.8 ?
    H26A C26A H26B . . 108.2 ?
    C26B C27B H27D . . 109.5 ?
    C26B C27B H27E . . 109.5 ?
    H27D C27B H27E . . 109.5 ?
    C26B C27B H27F . . 109.5 ?
    H27D C27B H27F . . 109.5 ?
    H27E C27B H27F . . 109.5 ?
    C27B C26B N4 . . 102.8(16) ?
    C27B C26B H26C . . 111.2 ?
    N4 C26B H26C . . 111.2 ?
    C27B C26B H26D . . 111.2 ?
    N4 C26B H26D . . 111.2 ?
    H26C C26B H26D . . 109.1 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O3 Mo1 O1 C1 . . . . 51.0(2) ?
    O4 Mo1 O1 C1 . . . . -92.3(4) ?
    O2 Mo1 O1 C1 . . . . 155.4(2) ?
    N1 Mo1 O1 C1 . . . . -45.0(2) ?
    N2 Mo1 O1 C1 . . . . -123.1(2) ?
    O3 Mo1 O2 C17 . . . . -150.9(3) ?
    O4 Mo1 O2 C17 . . . . -44.0(3) ?
    O1 Mo1 O2 C17 . . . . 120.7(3) ?
    N1 Mo1 O2 C17 . . . . 61.5(4) ?
    N2 Mo1 O2 C17 . . . . 41.2(3) ?
    O3 Mo1 N1 C7 . . . . -52.2(3) ?
    O4 Mo1 N1 C7 . . . . -156.3(3) ?
    O2 Mo1 N1 C7 . . . . 96.3(3) ?
    O1 Mo1 N1 C7 . . . . 35.7(3) ?
    N2 Mo1 N1 C7 . . . . 117.0(3) ?
    O3 Mo1 N1 C8 . . . . 135.4(2) ?
    O4 Mo1 N1 C8 . . . . 31.3(2) ?
    O2 Mo1 N1 C8 . . . . -76.1(3) ?
    O1 Mo1 N1 C8 . . . . -136.7(2) ?
    N2 Mo1 N1 C8 . . . . -55.4(2) ?
    O3 Mo1 N2 C11 . . . . -137.7(4) ?
    O4 Mo1 N2 C11 . . . . 77.8(3) ?
    O2 Mo1 N2 C11 . . . . -20.9(2) ?
    O1 Mo1 N2 C11 . . . . -110.5(2) ?
    N1 Mo1 N2 C11 . . . . 167.3(3) ?
    O3 Mo1 N2 C10 . . . . 41.3(5) ?
    O4 Mo1 N2 C10 . . . . -103.1(2) ?
    O2 Mo1 N2 C10 . . . . 158.1(2) ?
    O1 Mo1 N2 C10 . . . . 68.5(2) ?
    N1 Mo1 N2 C10 . . . . -13.7(2) ?
    Mo1 O1 C1 C2 . . . . -152.4(2) ?
    Mo1 O1 C1 C6 . . . . 32.0(4) ?
    O1 C1 C2 C3 . . . . -176.1(3) ?
    C6 C1 C2 C3 . . . . -0.4(4) ?
    C22 N3 C3 C2 . . . . -0.5(5) ?
    C20 N3 C3 C2 . . . . -176.0(3) ?
    C22 N3 C3 C4 . . . . -179.5(3) ?
    C20 N3 C3 C4 . . . . 5.0(5) ?
    C1 C2 C3 N3 . . . . -178.8(3) ?
    C1 C2 C3 C4 . . . . 0.2(4) ?
    N3 C3 C4 C5 . . . . 179.6(3) ?
    C2 C3 C4 C5 . . . . 0.6(5) ?
    C3 C4 C5 C6 . . . . -1.3(5) ?
    C4 C5 C6 C7 . . . . 168.0(3) ?
    C4 C5 C6 C1 . . . . 1.1(5) ?
    O1 C1 C6 C7 . . . . 8.6(4) ?
    C2 C1 C6 C7 . . . . -167.0(3) ?
    O1 C1 C6 C5 . . . . 175.4(3) ?
    C2 C1 C6 C5 . . . . -0.2(4) ?
    C8 N1 C7 C6 . . . . 156.9(3) ?
    Mo1 N1 C7 C6 . . . . -15.4(5) ?
    C5 C6 C7 N1 . . . . 177.3(3) ?
    C1 C6 C7 N1 . . . . -16.4(5) ?
    C7 N1 C8 C9 . . . . -89.8(4) ?
    Mo1 N1 C8 C9 . . . . 83.1(3) ?
    N1 C8 C9 C18 . . . . -141.6(3) ?
    N1 C8 C9 C19 . . . . 97.5(3) ?
    N1 C8 C9 C10 . . . . -20.3(4) ?
    C11 N2 C10 C9 . . . . -114.2(3) ?
    Mo1 N2 C10 C9 . . . . 66.7(3) ?
    C18 C9 C10 N2 . . . . 70.1(4) ?
    C19 C9 C10 N2 . . . . -171.2(3) ?
    C8 C9 C10 N2 . . . . -51.3(4) ?
    C10 N2 C11 C12 . . . . -179.0(3) ?
    Mo1 N2 C11 C12 . . . . 0.0(4) ?
    N2 C11 C12 C13 . . . . -168.3(3) ?
    N2 C11 C12 C17 . . . . 16.4(5) ?
    C17 C12 C13 C14 . . . . -4.8(5) ?
    C11 C12 C13 C14 . . . . 179.5(3) ?
    C12 C13 C14 C15 . . . . 1.5(5) ?
    C24 N4 C15 C16 . . . . -1.4(6) ?
    C26A N4 C15 C16 . . . . -159.0(6) ?
    C26B N4 C15 C16 . . . . 160.8(7) ?
    C24 N4 C15 C14 . . . . 178.4(3) ?
    C26A N4 C15 C14 . . . . 20.8(7) ?
    C26B N4 C15 C14 . . . . -19.4(8) ?
    C13 C14 C15 N4 . . . . -176.4(3) ?
    C13 C14 C15 C16 . . . . 3.4(5) ?
    N4 C15 C16 C17 . . . . 174.8(3) ?
    C14 C15 C16 C17 . . . . -5.1(5) ?
    Mo1 O2 C17 C16 . . . . 142.5(2) ?
    Mo1 O2 C17 C12 . . . . -39.5(4) ?
    C15 C16 C17 O2 . . . . 179.8(3) ?
    C15 C16 C17 C12 . . . . 1.7(5) ?
    C13 C12 C17 O2 . . . . -174.8(3) ?
    C11 C12 C17 O2 . . . . 0.6(5) ?
    C13 C12 C17 C16 . . . . 3.2(4) ?
    C11 C12 C17 C16 . . . . 178.6(3) ?
    C3 N3 C20 C21 . . . . 80.7(4) ?
    C22 N3 C20 C21 . . . . -95.0(4) ?
    C3 N3 C22 C23 . . . . -79.7(4) ?
    C20 N3 C22 C23 . . . . 96.1(4) ?
    C15 N4 C24 C25 . . . . 83.1(5) ?
    C26A N4 C24 C25 . . . . -118.2(6) ?
    C26B N4 C24 C25 . . . . -79.0(8) ?
    C15 N4 C26A C27A . . . . -95.0(7) ?
    C24 N4 C26A C27A . . . . 105.7(6) ?
    C26B N4 C26A C27A . . . . 1.3(9) ?
    C15 N4 C26B C27B . . . . 94.7(10) ?
    C24 N4 C26B C27B . . . . -102.3(9) ?
    C26A N4 C26B C27B . . . . -8.8(10) ?