#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302827.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_4302827
loop_
_publ_author_name
'John J. Curley'
'Tetsuro Murahashi'
'Christopher C. Cummins'
_publ_contact_author_address
;Department of Chemistry
Massachusetts Institute of Technology
77 Massachusetts Avenue
Room 6-325
Cambridge, MA
02139
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
Synthesis and Reversible Reductive Coupling of Cationic, Dinitrogen-Derived
Diazoalkane Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7181
_journal_page_last               7193
_journal_paper_doi               10.1021/ic900495s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C45 H65 Al Cl4 Mo N6'
_chemical_formula_weight         954.78
_chemical_name_common            '[4-(NMe2)C6H4C(H)NNMo(N[t-Bu]Ar)3][AlCl4]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.080(2)
_cell_length_b                   19.933(4)
_cell_length_c                   22.971(5)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.86
_cell_volume                     5046.9(18)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_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      243(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105792
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_correction_T_min  0.8801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         13029
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0503
_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)+(0.0767P)²+5.6857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                10446
_reflns_number_total             13029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900495s_si_001_3.cif
_cod_data_source_block           '[1-NMe2][AlCl4]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5046.7(17)
_cod_original_formula_sum        'C45 H65 Al1 Cl4 Mo1 N6'
_cod_database_code               4302827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.514859(19) 0.340717(10) 0.806441(9) 0.03034(8) Uani 1 1 d . . .
Al1 Al 1.00515(11) 0.26294(6) 0.98703(5) 0.0596(3) Uani 1 1 d DU . .
Cl1 Cl 1.02951(19) 0.35092(7) 0.93855(7) 0.1316(8) Uani 1 1 d DU . .
Cl2 Cl 1.01285(19) 0.17966(7) 0.92945(7) 0.1286(7) Uani 1 1 d DU . .
Cl3 Cl 0.83581(16) 0.25833(16) 1.01968(11) 0.1770(11) Uani 1 1 d DU . .
Cl4 Cl 1.14671(11) 0.25577(6) 1.05670(5) 0.0750(3) Uani 1 1 d DU . .
N1 N 0.5019(2) 0.38773(11) 0.87969(10) 0.0377(5) Uani 1 1 d . . .
N2 N 0.3660(2) 0.34628(11) 0.75403(11) 0.0398(5) Uani 1 1 d . . .
N4 N 0.5244(2) 0.25670(11) 0.82526(11) 0.0392(5) Uani 1 1 d . . .
N3 N 0.6616(2) 0.35795(10) 0.76925(9) 0.0318(4) Uani 1 1 d . . .
N5 N 0.5243(2) 0.19209(11) 0.83736(12) 0.0431(5) Uani 1 1 d . . .
N6 N 0.6163(3) -0.09423(14) 0.96395(14) 0.0565(7) Uani 1 1 d . . .
C11 C 0.5622(3) 0.45243(14) 0.88134(11) 0.0377(6) Uani 1 1 d . . .
C12 C 0.6824(3) 0.45836(17) 0.90513(13) 0.0459(7) Uani 1 1 d . . .
H12 H 0.7259 0.4199 0.9185 0.055 Uiso 1 1 calc R . .
C13 C 0.7385(3) 0.52083(19) 0.90926(14) 0.0515(8) Uani 1 1 d . . .
C14 C 0.6732(3) 0.57669(18) 0.88815(15) 0.0536(8) Uani 1 1 d . . .
H14 H 0.7109 0.6190 0.8906 0.064 Uiso 1 1 calc R . .
C15 C 0.5540(3) 0.57187(15) 0.86356(13) 0.0471(7) Uani 1 1 d . . .
C16 C 0.4991(3) 0.50908(14) 0.86025(12) 0.0401(6) Uani 1 1 d . . .
H16 H 0.4184 0.5049 0.8436 0.048 Uiso 1 1 calc R . .
C17 C 0.4495(3) 0.36787(17) 0.93546(14) 0.0533(8) Uani 1 1 d . . .
C21 C 0.3103(2) 0.41189(14) 0.75456(13) 0.0395(6) Uani 1 1 d . . .
C22 C 0.2262(3) 0.42738(16) 0.79362(15) 0.0465(7) Uani 1 1 d . . .
H22 H 0.2044 0.3945 0.8200 0.056 Uiso 1 1 calc R . .
C23 C 0.1740(3) 0.49080(17) 0.79418(16) 0.0515(7) Uani 1 1 d . . .
C24 C 0.2074(3) 0.53852(17) 0.75462(15) 0.0518(8) Uani 1 1 d . . .
H24 H 0.1729 0.5816 0.7549 0.062 Uiso 1 1 calc R . .
C25 C 0.2897(3) 0.52444(16) 0.71500(14) 0.0492(7) Uani 1 1 d . . .
C26 C 0.3420(3) 0.46094(15) 0.71544(13) 0.0440(6) Uani 1 1 d . . .
H26 H 0.3992 0.4510 0.6892 0.053 Uiso 1 1 calc R . .
C27 C 0.2923(3) 0.29152(18) 0.72204(19) 0.0625(10) Uani 1 1 d . . .
C41 C 0.5960(3) 0.10437(14) 0.90349(13) 0.0421(6) Uani 1 1 d . . .
C42 C 0.5384(3) 0.05209(15) 0.87072(14) 0.0469(7) Uani 1 1 d . . .
H42 H 0.4947 0.0618 0.8345 0.056 Uiso 1 1 calc R . .
C43 C 0.5443(3) -0.01275(15) 0.89015(15) 0.0492(7) Uani 1 1 d . . .
H43 H 0.5046 -0.0467 0.8671 0.059 Uiso 1 1 calc R . .
C44 C 0.6094(3) -0.02955(15) 0.94456(14) 0.0458(7) Uani 1 1 d . . .
C45 C 0.6677(3) 0.02290(16) 0.97734(15) 0.0501(7) Uani 1 1 d . . .
H45 H 0.7113 0.0134 1.0137 0.060 Uiso 1 1 calc R . .
C46 C 0.6619(3) 0.08773(16) 0.95715(15) 0.0490(7) Uani 1 1 d . . .
H46 H 0.7029 0.1217 0.9796 0.059 Uiso 1 1 calc R . .
C31 C 0.6457(2) 0.41132(13) 0.72663(12) 0.0349(5) Uani 1 1 d . . .
C32 C 0.6052(3) 0.39764(15) 0.66857(12) 0.0408(6) Uani 1 1 d . . .
H32 H 0.5862 0.3533 0.6571 0.049 Uiso 1 1 calc R . .
C33 C 0.5927(3) 0.44874(18) 0.62716(14) 0.0519(8) Uani 1 1 d . . .
C34 C 0.6247(4) 0.51329(18) 0.64524(16) 0.0613(10) Uani 1 1 d . . .
H34 H 0.6193 0.5480 0.6174 0.074 Uiso 1 1 calc R . .
C35 C 0.6644(4) 0.52846(16) 0.70285(17) 0.0585(9) Uani 1 1 d . . .
C36 C 0.6738(3) 0.47660(14) 0.74393(14) 0.0441(6) Uani 1 1 d . . .
H36 H 0.6993 0.4860 0.7834 0.053 Uiso 1 1 calc R . .
C37 C 0.7803(3) 0.32049(16) 0.77065(14) 0.0453(7) Uani 1 1 d . . .
C61 C 0.6795(4) -0.1110(2) 1.02065(18) 0.0673(10) Uani 1 1 d . . .
H61A H 0.7639 -0.0977 1.0216 0.101 Uiso 1 1 calc R . .
H61B H 0.6746 -0.1590 1.0270 0.101 Uiso 1 1 calc R . .
H61C H 0.6420 -0.0875 1.0511 0.101 Uiso 1 1 calc R . .
C62 C 0.5538(5) -0.14791(19) 0.9313(2) 0.0792(13) Uani 1 1 d . . .
H62A H 0.4670 -0.1424 0.9319 0.119 Uiso 1 1 calc R . .
H62B H 0.5787 -0.1906 0.9489 0.119 Uiso 1 1 calc R . .
H62C H 0.5738 -0.1468 0.8912 0.119 Uiso 1 1 calc R . .
C173 C 0.3703(4) 0.30594(19) 0.92399(19) 0.0724(12) Uani 1 1 d . . .
H17A H 0.4207 0.2679 0.9161 0.109 Uiso 1 1 calc R . .
H17B H 0.3114 0.3139 0.8905 0.109 Uiso 1 1 calc R . .
H17C H 0.3282 0.2965 0.9581 0.109 Uiso 1 1 calc R . .
C131 C 0.8662(3) 0.5280(3) 0.9388(2) 0.0814(14) Uani 1 1 d . . .
H13A H 0.9077 0.5636 0.9200 0.122 Uiso 1 1 calc R . .
H13B H 0.9097 0.4862 0.9355 0.122 Uiso 1 1 calc R . .
H13C H 0.8632 0.5389 0.9798 0.122 Uiso 1 1 calc R . .
C151 C 0.4829(4) 0.63311(18) 0.84163(19) 0.0672(10) Uani 1 1 d . . .
H15A H 0.5288 0.6732 0.8532 0.101 Uiso 1 1 calc R . .
H15B H 0.4060 0.6341 0.8583 0.101 Uiso 1 1 calc R . .
H15C H 0.4682 0.6314 0.7993 0.101 Uiso 1 1 calc R . .
C171 C 0.5490(5) 0.3540(3) 0.98419(18) 0.0888(16) Uani 1 1 d . . .
H17E H 0.6016 0.3188 0.9721 0.133 Uiso 1 1 calc R . .
H17F H 0.5131 0.3397 1.0190 0.133 Uiso 1 1 calc R . .
H17G H 0.5961 0.3944 0.9928 0.133 Uiso 1 1 calc R . .
C172 C 0.3676(4) 0.42538(19) 0.95298(17) 0.0663(10) Uani 1 1 d . . .
H17H H 0.4161 0.4655 0.9610 0.099 Uiso 1 1 calc R . .
H17I H 0.3303 0.4127 0.9878 0.099 Uiso 1 1 calc R . .
H17J H 0.3050 0.4342 0.9213 0.099 Uiso 1 1 calc R . .
C231 C 0.0867(4) 0.5088(2) 0.8372(2) 0.0774(12) Uani 1 1 d . . .
H23A H 0.0625 0.4685 0.8566 0.116 Uiso 1 1 calc R . .
H23B H 0.0157 0.5299 0.8168 0.116 Uiso 1 1 calc R . .
H23C H 0.1252 0.5397 0.8660 0.116 Uiso 1 1 calc R . .
C251 C 0.3245(4) 0.5769(2) 0.67265(19) 0.0732(12) Uani 1 1 d . . .
H25A H 0.2576 0.6078 0.6640 0.110 Uiso 1 1 calc R . .
H25B H 0.3434 0.5554 0.6368 0.110 Uiso 1 1 calc R . .
H25C H 0.3951 0.6013 0.6899 0.110 Uiso 1 1 calc R . .
C271 C 0.2096(6) 0.3196(3) 0.6729(3) 0.117(3) Uani 1 1 d . . .
H27A H 0.1557 0.3522 0.6881 0.176 Uiso 1 1 calc R . .
H27B H 0.1621 0.2837 0.6535 0.176 Uiso 1 1 calc R . .
H27C H 0.2572 0.3413 0.6451 0.176 Uiso 1 1 calc R . .
C272 C 0.3768(4) 0.24070(18) 0.69830(19) 0.0668(11) Uani 1 1 d . . .
H27D H 0.3293 0.2075 0.6751 0.100 Uiso 1 1 calc R . .
H27E H 0.4242 0.2187 0.7306 0.100 Uiso 1 1 calc R . .
H27F H 0.4307 0.2634 0.6740 0.100 Uiso 1 1 calc R . .
C273 C 0.2156(5) 0.2553(3) 0.7666(3) 0.0941(17) Uani 1 1 d . . .
H27G H 0.1589 0.2870 0.7808 0.141 Uiso 1 1 calc R . .
H27H H 0.2694 0.2384 0.7993 0.141 Uiso 1 1 calc R . .
H27I H 0.1712 0.2183 0.7472 0.141 Uiso 1 1 calc R . .
C4 C 0.5885(3) 0.17285(15) 0.88561(14) 0.0437(6) Uani 1 1 d D . .
H1 H 0.634(3) 0.2060(15) 0.9088(14) 0.052 Uiso 1 1 d D . .
C331 C 0.5429(5) 0.4343(2) 0.56500(16) 0.0779(13) Uani 1 1 d . . .
H33A H 0.4550 0.4328 0.5624 0.117 Uiso 1 1 calc R . .
H33B H 0.5734 0.3913 0.5530 0.117 Uiso 1 1 calc R . .
H33C H 0.5681 0.4693 0.5395 0.117 Uiso 1 1 calc R . .
C351 C 0.6995(5) 0.59890(18) 0.7208(2) 0.0891(16) Uani 1 1 d . . .
H35A H 0.6606 0.6111 0.7553 0.134 Uiso 1 1 calc R . .
H35B H 0.6736 0.6295 0.6891 0.134 Uiso 1 1 calc R . .
H35C H 0.7869 0.6016 0.7296 0.134 Uiso 1 1 calc R . .
C371 C 0.8825(4) 0.3717(3) 0.7704(3) 0.112(2) Uani 1 1 d . . .
H37A H 0.8790 0.3928 0.7322 0.168 Uiso 1 1 calc R . .
H37B H 0.9600 0.3492 0.7788 0.168 Uiso 1 1 calc R . .
H37C H 0.8735 0.4055 0.8000 0.168 Uiso 1 1 calc R . .
C372 C 0.8015(3) 0.28077(19) 0.82662(15) 0.0549(8) Uani 1 1 d . . .
H37D H 0.7922 0.3099 0.8597 0.082 Uiso 1 1 calc R . .
H37E H 0.8830 0.2623 0.8302 0.082 Uiso 1 1 calc R . .
H37F H 0.7430 0.2445 0.8260 0.082 Uiso 1 1 calc R . .
C373 C 0.7762(5) 0.2729(3) 0.71910(18) 0.0975(19) Uani 1 1 d . . .
H37G H 0.7056 0.2441 0.7190 0.146 Uiso 1 1 calc R . .
H37H H 0.8491 0.2457 0.7223 0.146 Uiso 1 1 calc R . .
H37I H 0.7712 0.2985 0.6830 0.146 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N4 Mo1 N3 104.39(10) . . ?
N4 Mo1 N2 103.68(11) . . ?
N3 Mo1 N2 114.37(10) . . ?
N4 Mo1 N1 104.97(11) . . ?
N3 Mo1 N1 115.75(10) . . ?
N2 Mo1 N1 112.07(10) . . ?
Cl3 Al1 Cl1 113.16(12) . . ?
Cl3 Al1 Cl4 110.28(10) . . ?
Cl1 Al1 Cl4 109.19(7) . . ?
Cl3 Al1 Cl2 106.41(11) . . ?
Cl1 Al1 Cl2 107.75(9) . . ?
Cl4 Al1 Cl2 109.97(7) . . ?
C11 N1 C17 115.2(2) . . ?
C11 N1 Mo1 112.11(16) . . ?
C17 N1 Mo1 132.5(2) . . ?
C21 N2 C27 116.6(2) . . ?
C21 N2 Mo1 112.49(17) . . ?
C27 N2 Mo1 130.1(2) . . ?
N5 N4 Mo1 176.0(2) . . ?
C31 N3 C37 115.1(2) . . ?
C31 N3 Mo1 112.25(16) . . ?
C37 N3 Mo1 132.02(18) . . ?
C4 N5 N4 116.9(3) . . ?
C44 N6 C62 121.6(3) . . ?
C44 N6 C61 121.0(3) . . ?
C62 N6 C61 117.2(3) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 N1 119.9(3) . . ?
C12 C11 N1 120.4(3) . . ?
C13 C12 C11 120.4(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 C131 120.7(4) . . ?
C12 C13 C131 120.4(4) . . ?
C15 C14 C13 121.8(3) . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 C151 121.5(3) . . ?
C16 C15 C151 119.9(3) . . ?
C11 C16 C15 120.7(3) . . ?
N1 C17 C171 111.2(3) . . ?
N1 C17 C173 109.3(3) . . ?
C171 C17 C173 110.1(4) . . ?
N1 C17 C172 108.3(3) . . ?
C171 C17 C172 110.3(3) . . ?
C173 C17 C172 107.7(3) . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 N2 121.4(3) . . ?
C26 C21 N2 119.4(3) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 C231 121.5(3) . . ?
C24 C23 C231 120.0(3) . . ?
C25 C24 C23 121.9(3) . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 C251 121.0(3) . . ?
C26 C25 C251 120.1(3) . . ?
C25 C26 C21 120.6(3) . . ?
C271 C27 N2 111.0(3) . . ?
C271 C27 C272 109.5(4) . . ?
N2 C27 C272 109.6(3) . . ?
C271 C27 C273 109.6(5) . . ?
N2 C27 C273 108.5(3) . . ?
C272 C27 C273 108.8(4) . . ?
C42 C41 C46 117.6(3) . . ?
C42 C41 C4 123.2(3) . . ?
C46 C41 C4 119.2(3) . . ?
C43 C42 C41 121.6(3) . . ?
C42 C43 C44 120.9(3) . . ?
N6 C44 C45 121.4(3) . . ?
N6 C44 C43 121.2(3) . . ?
C45 C44 C43 117.5(3) . . ?
C46 C45 C44 121.1(3) . . ?
C45 C46 C41 121.3(3) . . ?
C36 C31 C32 120.0(3) . . ?
C36 C31 N3 119.2(2) . . ?
C32 C31 N3 120.7(2) . . ?
C31 C32 C33 120.8(3) . . ?
C34 C33 C32 118.0(3) . . ?
C34 C33 C331 121.3(3) . . ?
C32 C33 C331 120.6(3) . . ?
C35 C34 C33 122.4(3) . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 C351 120.9(3) . . ?
C36 C35 C351 120.4(4) . . ?
C31 C36 C35 120.1(3) . . ?
C372 C37 N3 109.7(2) . . ?
C372 C37 C373 109.1(3) . . ?
N3 C37 C373 109.6(3) . . ?
C372 C37 C371 107.7(4) . . ?
N3 C37 C371 108.3(3) . . ?
C373 C37 C371 112.3(4) . . ?
N5 C4 C41 122.3(3) . . ?
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 N4 1.730(2) . ?
Mo1 N3 1.942(2) . ?
Mo1 N2 1.943(2) . ?
Mo1 N1 1.944(2) . ?
Al1 Cl3 2.092(2) . ?
Al1 Cl1 2.1093(18) . ?
Al1 Cl4 2.1284(15) . ?
Al1 Cl2 2.1296(17) . ?
N1 C11 1.451(4) . ?
N1 C17 1.512(4) . ?
N2 C21 1.447(3) . ?
N2 C27 1.509(4) . ?
N4 N5 1.317(3) . ?
N3 C31 1.444(3) . ?
N3 C37 1.510(4) . ?
N5 C4 1.312(4) . ?
N6 C44 1.364(4) . ?
N6 C62 1.442(5) . ?
N6 C61 1.454(5) . ?
C11 C16 1.389(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.390(5) . ?
C13 C14 1.388(5) . ?
C13 C131 1.513(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.390(4) . ?
C15 C151 1.511(5) . ?
C17 C171 1.515(6) . ?
C17 C173 1.522(6) . ?
C17 C172 1.540(5) . ?
C21 C22 1.392(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.391(5) . ?
C23 C231 1.495(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.392(4) . ?
C25 C251 1.505(5) . ?
C27 C271 1.488(6) . ?
C27 C272 1.518(5) . ?
C27 C273 1.570(7) . ?
C41 C42 1.400(4) . ?
C41 C46 1.407(4) . ?
C41 C4 1.425(4) . ?
C42 C43 1.367(4) . ?
C43 C44 1.418(4) . ?
C44 C45 1.406(5) . ?
C45 C46 1.372(4) . ?
C31 C36 1.387(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.387(5) . ?
C33 C331 1.505(5) . ?
C34 C35 1.385(6) . ?
C35 C36 1.396(4) . ?
C35 C351 1.503(5) . ?
C37 C372 1.508(4) . ?
C37 C373 1.514(5) . ?
C37 C371 1.524(5) . ?
