#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005960.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_7005960
loop_
_publ_author_name
'Cotton, F. Albert'
'Murillo, Carlos A.'
'Wang, Xiaoping'
'Wilkinson, Chad C.'
_publ_section_title
;
 Increasing the solubility of strong reducing agents containing
 Mo(2)(4+) units and alkyl-substituted guanidinate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3943
_journal_page_last               3951
_journal_paper_doi               10.1039/b707201e
_journal_year                    2007
_chemical_formula_moiety         'C60 H112 Mo2 N12'
_chemical_formula_sum            'C60 H112 Mo2 N12'
_chemical_formula_weight         1193.50
_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_method           SHELXL-97
_cell_angle_alpha                97.180(3)
_cell_angle_beta                 100.508(3)
_cell_angle_gamma                103.563(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2621(19)
_cell_length_b                   14.365(2)
_cell_length_c                   20.885(4)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.1355
_cell_measurement_theta_min      2.640
_cell_volume                     3179.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SAMRT'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18699
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                7499
_reflns_number_total             11060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707201e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3179.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005960
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
Mo1 Mo 0.57134(3) 0.72469(2) 0.733073(14) 0.01884(10) Uani 1 1 d . . .
Mo2 Mo 0.72355(3) 0.71041(2) 0.694793(14) 0.01855(10) Uani 1 1 d . . .
N1 N 0.5973(3) 0.8732(2) 0.71790(14) 0.0226(7) Uani 1 1 d . . .
N8 N 0.6982(3) 0.5632(2) 0.70964(14) 0.0212(7) Uani 1 1 d . . .
N2 N 0.7692(3) 0.8586(2) 0.67795(14) 0.0230(7) Uani 1 1 d . . .
N4 N 0.4431(3) 0.6765(2) 0.63902(14) 0.0217(7) Uani 1 1 d . . .
N7 N 0.5308(3) 0.5797(2) 0.75266(14) 0.0212(7) Uani 1 1 d . . .
N5 N 0.6124(3) 0.6673(2) 0.59532(13) 0.0212(7) Uani 1 1 d . . .
N11 N 0.8521(3) 0.7610(2) 0.79019(14) 0.0226(7) Uani 1 1 d . . .
C34 C 0.6056(4) 0.5247(3) 0.73854(17) 0.0221(9) Uani 1 1 d . . .
N10 N 0.6846(3) 0.7796(2) 0.83212(14) 0.0229(7) Uani 1 1 d . . .
C37 C 0.7816(4) 0.5061(3) 0.69109(18) 0.0259(9) Uani 1 1 d . . .
H37A H 0.8640 0.5503 0.6943 0.031 Uiso 1 1 calc R . .
H37B H 0.7492 0.4744 0.6447 0.031 Uiso 1 1 calc R . .
C4 C 0.6948(4) 0.9133(3) 0.69363(17) 0.0237(9) Uani 1 1 d . . .
C35 C 0.6660(4) 0.3712(3) 0.73416(18) 0.0265(9) Uani 1 1 d . . .
H35A H 0.6229 0.3371 0.6893 0.032 Uiso 1 1 calc R . .
H35B H 0.6709 0.3224 0.7627 0.032 Uiso 1 1 calc R . .
N3 N 0.7245(3) 1.0128(2) 0.68980(15) 0.0282(8) Uani 1 1 d . . .
C7 C 0.8751(3) 0.8966(3) 0.64890(18) 0.0262(9) Uani 1 1 d . . .
H7A H 0.8506 0.8729 0.6011 0.031 Uiso 1 1 calc R . .
H7B H 0.9441 0.8697 0.6666 0.031 Uiso 1 1 calc R . .
C49 C 0.8069(4) 0.7947(3) 0.84045(17) 0.0232(9) Uani 1 1 d . . .
C19 C 0.4909(4) 0.6611(3) 0.58589(17) 0.0223(9) Uani 1 1 d . . .
C31 C 0.4204(4) 0.5381(3) 0.7773(2) 0.0320(10) Uani 1 1 d . . .
H31A H 0.3496 0.5104 0.7395 0.038 Uiso 1 1 calc R . .
H31B H 0.3999 0.5906 0.8042 0.038 Uiso 1 1 calc R . .
C33 C 0.4811(4) 0.3865(3) 0.77740(18) 0.0294(10) Uani 1 1 d . . .
H33A H 0.4976 0.3363 0.8029 0.035 Uiso 1 1 calc R . .
H33B H 0.4160 0.3548 0.7377 0.035 Uiso 1 1 calc R . .
C3 C 0.6331(4) 1.0667(3) 0.69672(19) 0.0305(10) Uani 1 1 d . . .
H3A H 0.5726 1.0550 0.6545 0.037 Uiso 1 1 calc R . .
H3B H 0.6752 1.1364 0.7078 0.037 Uiso 1 1 calc R . .
C5 C 0.8086(4) 1.0453(3) 0.6473(2) 0.0325(10) Uani 1 1 d . . .
H5A H 0.8339 1.1166 0.6549 0.039 Uiso 1 1 calc R . .
H5B H 0.7647 1.0223 0.6009 0.039 Uiso 1 1 calc R . .
C52 C 0.9863(3) 0.7743(3) 0.79588(17) 0.0299(10) Uani 1 1 d . . .
H52A H 1.0164 0.8263 0.7719 0.036 Uiso 1 1 calc R . .
H52B H 0.9993 0.7144 0.7737 0.036 Uiso 1 1 calc R . .
N9 N 0.5955(3) 0.4344(2) 0.75801(15) 0.0271(8) Uani 1 1 d . . .
C16 C 0.3088(3) 0.6592(3) 0.63270(18) 0.0272(9) Uani 1 1 d . . .
H16A H 0.2934 0.7027 0.6685 0.033 Uiso 1 1 calc R . .
H16B H 0.2745 0.5923 0.6384 0.033 Uiso 1 1 calc R . .
C1 C 0.5073(4) 0.9271(3) 0.73031(19) 0.0295(10) Uani 1 1 d . . .
H1A H 0.4687 0.9031 0.7656 0.035 Uiso 1 1 calc R . .
H1B H 0.4410 0.9144 0.6903 0.035 Uiso 1 1 calc R . .
C22 C 0.6695(4) 0.6545(3) 0.53896(17) 0.0269(9) Uani 1 1 d . . .
H22A H 0.6706 0.5862 0.5291 0.032 Uiso 1 1 calc R . .
H22B H 0.7566 0.6940 0.5510 0.032 Uiso 1 1 calc R . .
N12 N 0.8876(3) 0.8406(2) 0.90139(14) 0.0276(8) Uani 1 1 d . . .
N6 N 0.4154(3) 0.6461(2) 0.52260(14) 0.0303(8) Uani 1 1 d . . .
C17 C 0.2383(4) 0.6748(3) 0.56639(18) 0.0280(9) Uani 1 1 d . . .
C12 C 1.0031(4) 1.0388(3) 0.6104(2) 0.0418(11) Uani 1 1 d . . .
H12A H 0.9507 1.0140 0.5658 0.050 Uiso 1 1 calc R . .
H12B H 1.0257 1.1100 0.6163 0.050 Uiso 1 1 calc R . .
C18 C 0.2809(3) 0.6166(3) 0.51338(18) 0.0297(10) Uani 1 1 d . . .
H18A H 0.2538 0.5472 0.5153 0.036 Uiso 1 1 calc R . .
H18B H 0.2421 0.6264 0.4697 0.036 Uiso 1 1 calc R . .
C36 C 0.7976(4) 0.4282(3) 0.73325(18) 0.0272(9) Uani 1 1 d . . .
C2 C 0.5642(4) 1.0374(3) 0.75034(19) 0.0282(9) Uani 1 1 d . . .
C23 C 0.0965(4) 0.6306(3) 0.5588(2) 0.0382(11) Uani 1 1 d . . .
H23A H 0.0536 0.6350 0.5145 0.046 Uiso 1 1 calc R . .
H23B H 0.0826 0.5614 0.5615 0.046 Uiso 1 1 calc R . .
C20 C 0.4661(4) 0.6263(3) 0.46540(17) 0.0302(10) Uani 1 1 d . . .
H20A H 0.4176 0.6445 0.4273 0.036 Uiso 1 1 calc R . .
H20B H 0.4585 0.5564 0.4552 0.036 Uiso 1 1 calc R . .
C50 C 1.0193(4) 0.8780(3) 0.90177(19) 0.0341(10) Uani 1 1 d . . .
H50A H 1.0675 0.8989 0.9475 0.041 Uiso 1 1 calc R . .
H50B H 1.0305 0.9346 0.8795 0.041 Uiso 1 1 calc R . .
C8 C 0.4628(4) 1.0921(3) 0.7493(2) 0.0389(11) Uani 1 1 d . . .
H8A H 0.5038 1.1620 0.7588 0.047 Uiso 1 1 calc R . .
H8B H 0.4106 1.0772 0.7045 0.047 Uiso 1 1 calc R . .
C42 C 0.8611(4) 0.3575(3) 0.7013(2) 0.0394(11) Uani 1 1 d . . .
H42A H 0.8725 0.3107 0.7307 0.047 Uiso 1 1 calc R . .
H42B H 0.8040 0.3210 0.6599 0.047 Uiso 1 1 calc R . .
C48 C 0.8378(4) 0.8998(3) 0.94489(18) 0.0324(10) Uani 1 1 d . . .
H48A H 0.8271 0.9573 0.9261 0.039 Uiso 1 1 calc R . .
H48B H 0.8968 0.9221 0.9878 0.039 Uiso 1 1 calc R . .
C21 C 0.6033(4) 0.6821(3) 0.47671(18) 0.0307(10) Uani 1 1 d . . .
C6 C 0.9238(4) 1.0075(3) 0.66068(19) 0.0295(10) Uani 1 1 d . . .
C46 C 0.6265(4) 0.8115(3) 0.88477(17) 0.0304(10) Uani 1 1 d . . .
H46A H 0.5544 0.7586 0.8859 0.037 Uiso 1 1 calc R . .
H46B H 0.5947 0.8667 0.8736 0.037 Uiso 1 1 calc R . .
C38 C 0.3068(4) 0.4059(3) 0.8300(2) 0.0426(12) Uani 1 1 d . . .
H38A H 0.2517 0.3753 0.7868 0.051 Uiso 1 1 calc R . .
H38B H 0.3184 0.3538 0.8546 0.051 Uiso 1 1 calc R . .
C51 C 1.0670(4) 0.7994(3) 0.86643(18) 0.0290(10) Uani 1 1 d . . .
C32 C 0.4350(4) 0.4593(3) 0.81872(18) 0.0285(9) Uani 1 1 d . . .
C57 C 1.2044(4) 0.8429(3) 0.8653(2) 0.0433(12) Uani 1 1 d . . .
H57A H 1.2103 0.9015 0.8453 0.052 Uiso 1 1 calc R . .
H57B H 1.2529 0.8629 0.9110 0.052 Uiso 1 1 calc R . .
C58 C 1.2636(4) 0.7755(4) 0.8281(2) 0.0585(14) Uani 1 1 d . . .
H58A H 1.3500 0.8087 0.8299 0.088 Uiso 1 1 calc R . .
H58B H 1.2180 0.7566 0.7824 0.088 Uiso 1 1 calc R . .
H58C H 1.2607 0.7179 0.8482 0.088 Uiso 1 1 calc R . .
C47 C 0.7118(4) 0.8420(3) 0.95447(18) 0.0326(10) Uani 1 1 d . . .
C25 C 0.2709(4) 0.7832(3) 0.56293(19) 0.0363(10) Uani 1 1 d . . .
H25A H 0.2466 0.8175 0.5999 0.044 Uiso 1 1 calc R . .
H25B H 0.3620 0.8066 0.5694 0.044 Uiso 1 1 calc R . .
C29 C 0.6203(4) 0.7925(3) 0.4890(2) 0.0415(12) Uani 1 1 d . . .
H29A H 0.5953 0.8101 0.5304 0.050 Uiso 1 1 calc R . .
H29B H 0.7097 0.8244 0.4955 0.050 Uiso 1 1 calc R . .
C44 C 0.8718(4) 0.4805(3) 0.80299(19) 0.0350(10) Uani 1 1 d . . .
H44A H 0.9572 0.5120 0.7997 0.042 Uiso 1 1 calc R . .
H44B H 0.8339 0.5321 0.8172 0.042 Uiso 1 1 calc R . .
C14 C 0.9965(4) 1.0427(3) 0.7324(2) 0.0378(11) Uani 1 1 d . . .
H14A H 1.0669 1.0132 0.7395 0.045 Uiso 1 1 calc R . .
H14B H 0.9415 1.0190 0.7616 0.045 Uiso 1 1 calc R . .
C59 C 1.0494(4) 0.7092(3) 0.90010(19) 0.0370(11) Uani 1 1 d . . .
H59A H 0.9599 0.6842 0.8985 0.044 Uiso 1 1 calc R . .
H59B H 1.0752 0.6588 0.8741 0.044 Uiso 1 1 calc R . .
C53 C 0.6589(4) 0.9080(3) 0.9982(2) 0.0472(13) Uani 1 1 d . . .
H53A H 0.7158 0.9278 1.0419 0.057 Uiso 1 1 calc R . .
H53B H 0.6583 0.9669 0.9792 0.057 Uiso 1 1 calc R . .
C40 C 0.5309(4) 0.5050(3) 0.88395(18) 0.0415(11) Uani 1 1 d . . .
H40A H 0.6092 0.5390 0.8734 0.050 Uiso 1 1 calc R . .
H40B H 0.4999 0.5539 0.9080 0.050 Uiso 1 1 calc R . .
C27 C 0.6509(4) 0.6457(4) 0.4160(2) 0.0525(14) Uani 1 1 d . . .
H27A H 0.6344 0.5747 0.4107 0.063 Uiso 1 1 calc R . .
H27B H 0.6022 0.6606 0.3765 0.063 Uiso 1 1 calc R . .
C55 C 0.7262(4) 0.7507(3) 0.98295(19) 0.0409(11) Uani 1 1 d . . .
H55A H 0.6433 0.7140 0.9867 0.049 Uiso 1 1 calc R . .
H55B H 0.7550 0.7098 0.9513 0.049 Uiso 1 1 calc R . .
C10 C 0.6545(4) 1.0567(3) 0.8179(2) 0.0425(11) Uani 1 1 d . . .
H10A H 0.6062 1.0353 0.8504 0.051 Uiso 1 1 calc R . .
H10B H 0.7133 1.0164 0.8152 0.051 Uiso 1 1 calc R . .
C24 C 0.0358(4) 0.6764(4) 0.6086(2) 0.0554(14) Uani 1 1 d . . .
H24A H -0.0525 0.6429 0.5997 0.083 Uiso 1 1 calc R . .
H24B H 0.0452 0.7444 0.6053 0.083 Uiso 1 1 calc R . .
H24C H 0.0757 0.6714 0.6529 0.083 Uiso 1 1 calc R . .
C39 C 0.2413(4) 0.4686(4) 0.8668(2) 0.0562(14) Uani 1 1 d . . .
H39A H 0.1617 0.4288 0.8712 0.084 Uiso 1 1 calc R . .
H39B H 0.2270 0.5196 0.8425 0.084 Uiso 1 1 calc R . .
H39C H 0.2932 0.4975 0.9104 0.084 Uiso 1 1 calc R . .
C43 C 0.9866(5) 0.4014(4) 0.6859(3) 0.0633(15) Uani 1 1 d . . .
H43A H 1.0175 0.3501 0.6656 0.095 Uiso 1 1 calc R . .
H43B H 1.0456 0.4357 0.7265 0.095 Uiso 1 1 calc R . .
H43C H 0.9768 0.4466 0.6557 0.095 Uiso 1 1 calc R . .
C13 C 1.1211(5) 1.0059(4) 0.6142(3) 0.0635(15) Uani 1 1 d . . .
H13A H 1.1638 1.0297 0.5807 0.095 Uiso 1 1 calc R . .
H13B H 1.1003 0.9354 0.6067 0.095 Uiso 1 1 calc R . .
H13C H 1.1755 1.0315 0.6576 0.095 Uiso 1 1 calc R . .
C54 C 0.5285(4) 0.8639(4) 1.0073(2) 0.0685(17) Uani 1 1 d . . .
H54A H 0.5033 0.9112 1.0356 0.103 Uiso 1 1 calc R . .
H54B H 0.5282 0.8067 1.0276 0.103 Uiso 1 1 calc R . .
H54C H 0.4704 0.8456 0.9646 0.103 Uiso 1 1 calc R . .
C26 C 0.2106(5) 0.8113(4) 0.4992(2) 0.0652(16) Uani 1 1 d . . .
H26A H 0.2381 0.8812 0.5020 0.098 Uiso 1 1 calc R . .
H26B H 0.1202 0.7913 0.4930 0.098 Uiso 1 1 calc R . .
H26C H 0.2351 0.7791 0.4620 0.098 Uiso 1 1 calc R . .
C45 C 0.8806(5) 0.4190(3) 0.8568(2) 0.0564(14) Uani 1 1 d . . .
H45A H 0.9295 0.4598 0.8981 0.085 Uiso 1 1 calc R . .
H45B H 0.9208 0.3687 0.8446 0.085 Uiso 1 1 calc R . .
H45C H 0.7972 0.3890 0.8621 0.085 Uiso 1 1 calc R . .
C9 C 0.3775(5) 1.0704(4) 0.7973(3) 0.0643(15) Uani 1 1 d . . .
H9A H 0.3165 1.1082 0.7923 0.096 Uiso 1 1 calc R . .
H9B H 0.4271 1.0875 0.8423 0.096 Uiso 1 1 calc R . .
H9C H 0.3344 1.0017 0.7881 0.096 Uiso 1 1 calc R . .
C15 C 1.0475(5) 1.1534(3) 0.7530(3) 0.0683(17) Uani 1 1 d . . .
H15A H 1.0919 1.1690 0.7990 0.102 Uiso 1 1 calc R . .
H15B H 0.9785 1.1835 0.7475 0.102 Uiso 1 1 calc R . .
H15C H 1.1044 1.1777 0.7255 0.102 Uiso 1 1 calc R . .
C30 C 0.5484(5) 0.8341(4) 0.4350(2) 0.0691(17) Uani 1 1 d . . .
H30A H 0.5663 0.9040 0.4481 0.104 Uiso 1 1 calc R . .
H30B H 0.4593 0.8052 0.4289 0.104 Uiso 1 1 calc R . .
H30C H 0.5741 0.8195 0.3939 0.104 Uiso 1 1 calc R . .
C60 C 1.1197(5) 0.7244(4) 0.9710(2) 0.0755(18) Uani 1 1 d . . .
H60A H 1.1019 0.6635 0.9874 0.113 Uiso 1 1 calc R . .
H60B H 1.0934 0.7726 0.9978 0.113 Uiso 1 1 calc R . .
H60C H 1.2088 0.7468 0.9734 0.113 Uiso 1 1 calc R . .
C41 C 0.5602(5) 0.4354(4) 0.9296(2) 0.0772(18) Uani 1 1 d . . .
H41A H 0.6205 0.4715 0.9693 0.116 Uiso 1 1 calc R . .
H41B H 0.5949 0.3882 0.9073 0.116 Uiso 1 1 calc R . .
H41C H 0.4840 0.4020 0.9413 0.116 Uiso 1 1 calc R . .
C11 C 0.7294(5) 1.1612(3) 0.8433(2) 0.0771(19) Uani 1 1 d . . .
H11A H 0.7836 1.1658 0.8860 0.116 Uiso 1 1 calc R . .
H11B H 0.6727 1.2019 0.8479 0.116 Uiso 1 1 calc R . .
H11C H 0.7797 1.1831 0.8123 0.116 Uiso 1 1 calc R . .
C56 C 0.8150(5) 0.7682(4) 1.0498(2) 0.0768(19) Uani 1 1 d . . .
H56A H 0.8171 0.7063 1.0633 0.115 Uiso 1 1 calc R . .
H56B H 0.7865 0.8071 1.0822 0.115 Uiso 1 1 calc R . .
H56C H 0.8984 0.8024 1.0466 0.115 Uiso 1 1 calc R . .
C28 C 0.7896(5) 0.6884(5) 0.4189(2) 0.0795(19) Uani 1 1 d . . .
H28A H 0.8111 0.6607 0.3792 0.119 Uiso 1 1 calc R . .
H28B H 0.8392 0.6733 0.4574 0.119 Uiso 1 1 calc R . .
H28C H 0.8067 0.7584 0.4220 0.119 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'
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
Mo2 Mo1 N7 93.38(8) . . ?
Mo2 Mo1 N4 93.51(8) . . ?
N7 Mo1 N4 90.18(11) . . ?
Mo2 Mo1 N1 92.33(9) . . ?
N7 Mo1 N1 174.27(12) . . ?
N4 Mo1 N1 89.84(11) . . ?
Mo2 Mo1 N10 92.73(9) . . ?
N7 Mo1 N10 91.19(11) . . ?
N4 Mo1 N10 173.51(12) . . ?
N1 Mo1 N10 88.15(11) . . ?
Mo1 Mo2 N8 92.48(8) . . ?
Mo1 Mo2 N5 92.36(8) . . ?
N8 Mo2 N5 92.53(11) . . ?
Mo1 Mo2 N2 93.66(8) . . ?
N8 Mo2 N2 173.69(12) . . ?
N5 Mo2 N2 88.65(11) . . ?
Mo1 Mo2 N11 92.94(9) . . ?
N8 Mo2 N11 90.55(11) . . ?
N5 Mo2 N11 173.74(12) . . ?
N2 Mo2 N11 87.71(11) . . ?
C4 N1 C1 120.3(3) . . ?
C4 N1 Mo1 118.5(3) . . ?
C1 N1 Mo1 121.1(2) . . ?
C34 N8 C37 120.2(3) . . ?
C34 N8 Mo2 118.6(2) . . ?
C37 N8 Mo2 121.2(2) . . ?
C4 N2 C7 121.3(3) . . ?
C4 N2 Mo2 117.2(2) . . ?
C7 N2 Mo2 121.5(2) . . ?
C19 N4 C16 120.7(3) . . ?
C19 N4 Mo1 117.5(3) . . ?
C16 N4 Mo1 121.8(2) . . ?
C34 N7 C31 119.6(3) . . ?
C34 N7 Mo1 118.3(2) . . ?
C31 N7 Mo1 122.0(2) . . ?
C19 N5 C22 120.1(3) . . ?
C19 N5 Mo2 118.2(2) . . ?
C22 N5 Mo2 121.4(2) . . ?
C49 N11 C52 121.3(3) . . ?
C49 N11 Mo2 117.2(3) . . ?
C52 N11 Mo2 120.5(2) . . ?
N7 C34 N8 117.1(3) . . ?
N7 C34 N9 121.5(3) . . ?
N8 C34 N9 121.1(3) . . ?
C49 N10 C46 122.1(3) . . ?
C49 N10 Mo1 117.9(2) . . ?
C46 N10 Mo1 119.4(2) . . ?
N8 C37 C36 114.5(3) . . ?
N2 C4 N1 118.3(3) . . ?
N2 C4 N3 120.6(3) . . ?
N1 C4 N3 120.9(4) . . ?
N9 C35 C36 111.3(3) . . ?
C4 N3 C3 119.4(3) . . ?
C4 N3 C5 117.2(3) . . ?
C3 N3 C5 115.9(3) . . ?
N2 C7 C6 115.7(3) . . ?
N10 C49 N11 118.2(3) . . ?
N10 C49 N12 121.2(3) . . ?
N11 C49 N12 120.5(4) . . ?
N5 C19 N4 118.1(3) . . ?
N5 C19 N6 121.8(3) . . ?
N4 C19 N6 120.0(3) . . ?
N7 C31 C32 114.6(3) . . ?
N9 C33 C32 111.0(3) . . ?
N3 C3 C2 111.5(3) . . ?
N3 C5 C6 111.1(3) . . ?
N11 C52 C51 116.1(3) . . ?
C34 N9 C35 119.8(3) . . ?
C34 N9 C33 119.3(3) . . ?
C35 N9 C33 115.9(3) . . ?
N4 C16 C17 114.4(3) . . ?
N1 C1 C2 113.9(3) . . ?
N5 C22 C21 114.2(3) . . ?
C49 N12 C48 115.9(3) . . ?
C49 N12 C50 117.4(3) . . ?
C48 N12 C50 115.4(3) . . ?
C19 N6 C20 119.8(3) . . ?
C19 N6 C18 119.8(3) . . ?
C20 N6 C18 116.8(3) . . ?
C18 C17 C25 111.8(3) . . ?
C18 C17 C16 105.7(3) . . ?
C25 C17 C16 109.4(3) . . ?
C18 C17 C23 107.8(3) . . ?
C25 C17 C23 112.7(3) . . ?
C16 C17 C23 109.2(3) . . ?
C13 C12 C6 116.2(4) . . ?
N6 C18 C17 110.7(3) . . ?
C35 C36 C42 107.7(3) . . ?
C35 C36 C37 106.0(3) . . ?
C42 C36 C37 110.9(3) . . ?
C35 C36 C44 111.7(3) . . ?
C42 C36 C44 112.6(3) . . ?
C37 C36 C44 107.7(3) . . ?
C3 C2 C8 107.1(3) . . ?
C3 C2 C10 111.4(3) . . ?
C8 C2 C10 113.3(3) . . ?
C3 C2 C1 105.3(3) . . ?
C8 C2 C1 111.6(3) . . ?
C10 C2 C1 108.0(3) . . ?
C24 C23 C17 116.3(3) . . ?
N6 C20 C21 111.6(3) . . ?
N12 C50 C51 110.0(3) . . ?
C9 C8 C2 116.3(4) . . ?
C43 C42 C36 116.7(4) . . ?
N12 C48 C47 110.5(3) . . ?
C22 C21 C20 105.7(3) . . ?
C22 C21 C29 108.4(3) . . ?
C20 C21 C29 111.7(3) . . ?
C22 C21 C27 110.8(4) . . ?
C20 C21 C27 106.6(3) . . ?
C29 C21 C27 113.4(4) . . ?
C5 C6 C14 111.4(3) . . ?
C5 C6 C7 105.7(3) . . ?
C14 C6 C7 108.7(3) . . ?
C5 C6 C12 107.8(3) . . ?
C14 C6 C12 112.8(4) . . ?
C7 C6 C12 110.3(3) . . ?
N10 C46 C47 115.8(3) . . ?
C39 C38 C32 115.6(4) . . ?
C50 C51 C57 108.4(3) . . ?
C50 C51 C52 104.6(3) . . ?
C57 C51 C52 110.1(3) . . ?
C50 C51 C59 110.8(3) . . ?
C57 C51 C59 112.2(3) . . ?
C52 C51 C59 110.5(3) . . ?
C33 C32 C31 105.9(3) . . ?
C33 C32 C40 110.8(3) . . ?
C31 C32 C40 109.5(3) . . ?
C33 C32 C38 107.8(3) . . ?
C31 C32 C38 110.2(3) . . ?
C40 C32 C38 112.4(3) . . ?
C58 C57 C51 114.9(4) . . ?
C53 C47 C48 109.3(3) . . ?
C53 C47 C55 112.5(3) . . ?
C48 C47 C55 110.3(4) . . ?
C53 C47 C46 109.8(3) . . ?
C48 C47 C46 105.3(3) . . ?
C55 C47 C46 109.4(3) . . ?
C26 C25 C17 116.2(3) . . ?
C30 C29 C21 116.8(4) . . ?
C45 C44 C36 117.2(3) . . ?
C6 C14 C15 115.2(3) . . ?
C60 C59 C51 116.2(4) . . ?
C54 C53 C47 115.7(4) . . ?
C41 C40 C32 116.1(4) . . ?
C28 C27 C21 115.3(4) . . ?
C56 C55 C47 116.0(4) . . ?
C11 C10 C2 115.8(4) . . ?
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 Mo2 2.0599(5) . ?
Mo1 N7 2.133(3) . ?
Mo1 N4 2.140(3) . ?
Mo1 N1 2.156(3) . ?
Mo1 N10 2.165(3) . ?
Mo2 N8 2.137(3) . ?
Mo2 N5 2.152(3) . ?
Mo2 N2 2.158(3) . ?
Mo2 N11 2.165(3) . ?
N1 C4 1.332(5) . ?
N1 C1 1.452(5) . ?
N8 C34 1.341(5) . ?
N8 C37 1.455(5) . ?
N2 C4 1.331(5) . ?
N2 C7 1.459(4) . ?
N4 C19 1.335(4) . ?
N4 C16 1.452(4) . ?
N7 C34 1.329(5) . ?
N7 C31 1.459(5) . ?
N5 C19 1.326(4) . ?
N5 C22 1.453(4) . ?
N11 C49 1.333(5) . ?
N11 C52 1.459(5) . ?
C34 N9 1.393(4) . ?
N10 C49 1.318(5) . ?
N10 C46 1.458(5) . ?
C37 C36 1.531(5) . ?
C4 N3 1.406(4) . ?
C35 N9 1.439(5) . ?
C35 C36 1.520(5) . ?
N3 C3 1.442(5) . ?
N3 C5 1.451(5) . ?
C7 C6 1.530(5) . ?
C49 N12 1.403(4) . ?
C19 N6 1.396(4) . ?
C31 C32 1.529(5) . ?
C33 N9 1.463(5) . ?
C33 C32 1.516(5) . ?
C3 C2 1.522(5) . ?
C5 C6 1.514(5) . ?
C52 C51 1.534(5) . ?
C16 C17 1.535(5) . ?
C1 C2 1.534(5) . ?
C22 C21 1.522(5) . ?
N12 C48 1.443(5) . ?
N12 C50 1.452(5) . ?
N6 C20 1.440(5) . ?
N6 C18 1.444(5) . ?
C17 C18 1.518(5) . ?
C17 C25 1.528(5) . ?
C17 C23 1.545(5) . ?
C12 C13 1.505(6) . ?
C12 C6 1.541(5) . ?
C36 C42 1.528(5) . ?
C36 C44 1.540(5) . ?
C2 C8 1.529(5) . ?
C2 C10 1.533(5) . ?
C23 C24 1.511(6) . ?
C20 C21 1.525(5) . ?
C50 C51 1.527(6) . ?
C8 C9 1.521(6) . ?
C42 C43 1.515(6) . ?
C48 C47 1.528(5) . ?
C21 C29 1.534(5) . ?
C21 C27 1.544(5) . ?
C6 C14 1.530(5) . ?
C46 C47 1.539(5) . ?
C38 C39 1.514(6) . ?
C38 C32 1.542(5) . ?
C51 C57 1.533(5) . ?
C51 C59 1.540(5) . ?
C32 C40 1.536(5) . ?
C57 C58 1.514(6) . ?
C47 C53 1.528(6) . ?
C47 C55 1.536(6) . ?
C25 C26 1.527(5) . ?
C29 C30 1.532(5) . ?
C44 C45 1.518(5) . ?
C14 C15 1.534(5) . ?
C59 C60 1.510(5) . ?
C53 C54 1.513(6) . ?
C40 C41 1.514(6) . ?
C27 C28 1.525(6) . ?
C55 C56 1.516(6) . ?
C10 C11 1.514(6) . ?
