#------------------------------------------------------------------------------
#$Date: 2019-11-21 12:28:31 +0200 (Thu, 21 Nov 2019) $
#$Revision: 231124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346010.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_4346010
loop_
_publ_author_name
'F. Albert Cotton'
'Zhong Li'
'Chun Y. Liu'
'Carlos A. Murillo'
'Qinliang Zhao'
_publ_section_title
;
 Transition from a Nonbonding to a Bonding Interaction in a Tetranuclear
 [Mo2]2(mu-OR)4 Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6387
_journal_page_last               6395
_journal_paper_doi               10.1021/ic060604p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Mo2(C15H15N2O2)2]2(OCH3)4(CH2Cl2)2'
_chemical_formula_sum            'C66 H76 B2 Cl4 F8 Mo4 N8 O12'
_chemical_formula_weight         1872.53
_chemical_name_common            '[Mo2(DAnif)2]2(OCH3)4(CH2Cl2)2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.415(3)
_cell_angle_beta                 92.164(3)
_cell_angle_gamma                103.810(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9623(19)
_cell_length_b                   18.083(3)
_cell_length_c                   21.830(4)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.36
_cell_volume                     3755.4(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24774
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         16572
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+11.2358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                11950
_reflns_number_total             16572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060604psi20060411_123409.cif
_cod_data_source_block           xl-3
_cod_original_cell_volume        3755.5(12)
_cod_database_code               4346010
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 -0.54348(5) 1.00834(3) 0.41933(2) 0.02870(12) Uani 1 1 d . . .
Mo2 Mo -0.53588(5) 1.09501(3) 0.50225(2) 0.02756(12) Uani 1 1 d . . .
Mo3 Mo -0.46632(5) 1.60579(3) 0.01054(2) 0.02985(12) Uani 1 1 d . . .
Mo4 Mo -0.38661(5) 1.53940(3) 0.07102(2) 0.02771(12) Uani 1 1 d . . .
N1 N -0.7365(5) 1.0226(3) 0.3848(2) 0.0295(10) Uani 1 1 d . . .
N2 N -0.7282(5) 1.1128(3) 0.4740(2) 0.0278(10) Uani 1 1 d . . .
N3 N -0.4289(5) 1.0922(3) 0.3726(2) 0.0284(10) Uani 1 1 d . . .
N4 N -0.4262(5) 1.1843(2) 0.4591(2) 0.0293(10) Uani 1 1 d . . .
N5 N -0.2665(5) 1.6801(3) 0.0106(2) 0.0294(10) Uani 1 1 d . . .
N6 N -0.1848(5) 1.6100(2) 0.0760(2) 0.0267(9) Uani 1 1 d . . .
N7 N -0.5247(5) 1.6739(3) 0.0871(2) 0.0295(10) Uani 1 1 d . . .
N8 N -0.4360(5) 1.6051(3) 0.1515(2) 0.0273(9) Uani 1 1 d . . .
O1 O -0.3632(4) 0.9739(2) 0.43759(17) 0.0333(9) Uani 1 1 d D . .
O2 O -0.3543(4) 1.0904(2) 0.5488(2) 0.0383(10) Uani 1 1 d . . .
C1 C -0.2070(15) 1.0332(10) 0.4527(8) 0.083(4) Uani 0.60 1 d PD A 1
H1A H -0.1398 1.0039 0.4596 0.124 Uiso 0.60 1 calc PR A 1
H1B H -0.2061 1.0713 0.4897 0.124 Uiso 0.60 1 calc PR A 1
H1C H -0.1835 1.0593 0.4177 0.124 Uiso 0.60 1 calc PR A 1
C2 C -0.2463(13) 1.1573(7) 0.5848(6) 0.056(3) Uani 0.60 1 d P B 1
H2A H -0.2160 1.1955 0.5585 0.085 Uiso 0.60 1 calc PR B 1
H2B H -0.1678 1.1392 0.5983 0.085 Uiso 0.60 1 calc PR B 1
H2C H -0.2852 1.1805 0.6209 0.085 Uiso 0.60 1 calc PR B 1
C1B C -0.237(2) 0.9851(14) 0.3868(9) 0.083(4) Uani 0.40 1 d PD A 2
H1D H -0.1591 0.9673 0.4018 0.124 Uiso 0.40 1 calc PR A 2
H1E H -0.2056 1.0393 0.3835 0.124 Uiso 0.40 1 calc PR A 2
H1F H -0.2734 0.9549 0.3461 0.124 Uiso 0.40 1 calc PR A 2
C2B C -0.2095(18) 1.1101(10) 0.5276(8) 0.056(3) Uani 0.40 1 d PD B 2
H2D H -0.1444 1.1026 0.5588 0.085 Uiso 0.40 1 calc PR B 2
H2E H -0.1853 1.1637 0.5220 0.085 Uiso 0.40 1 calc PR B 2
H2F H -0.2059 1.0767 0.4884 0.085 Uiso 0.40 1 calc PR B 2
O3 O -0.5589(5) 1.4512(2) 0.07696(18) 0.0423(11) Uani 1 1 d . . .
C3 C -0.703(3) 1.4633(15) 0.1035(11) 0.096(6) Uani 0.40 1 d P C 1
H3A H -0.7671 1.4133 0.1019 0.144 Uiso 0.40 1 calc PR C 1
H3B H -0.7428 1.4933 0.0782 0.144 Uiso 0.40 1 calc PR C 1
H3C H -0.6853 1.4906 0.1462 0.144 Uiso 0.40 1 calc PR C 1
C4 C -0.198(3) 1.459(3) -0.0255(15) 0.050(4) Uani 0.40 1 d PD C 1
H4A H -0.2037 1.4085 -0.0506 0.074 Uiso 0.40 1 calc PR C 1
H4B H -0.1177 1.4726 0.0043 0.074 Uiso 0.40 1 calc PR C 1
H4C H -0.1895 1.4972 -0.0524 0.074 Uiso 0.40 1 calc PR C 1
C3B C -0.621(2) 1.4212(10) 0.1303(7) 0.096(6) Uani 0.60 1 d P C 2
H3D H -0.7013 1.3786 0.1157 0.144 Uiso 0.60 1 calc PR C 2
H3E H -0.6490 1.4619 0.1574 0.144 Uiso 0.60 1 calc PR C 2
H3F H -0.5535 1.4029 0.1531 0.144 Uiso 0.60 1 calc PR C 2
C4B C -0.2246(17) 1.4738(16) -0.0391(9) 0.050(4) Uani 0.60 1 d PD C 2
H4D H -0.2135 1.4258 -0.0630 0.074 Uiso 0.60 1 calc PR C 2
H4E H -0.1360 1.5036 -0.0182 0.074 Uiso 0.60 1 calc PR C 2
H4F H -0.2583 1.5034 -0.0668 0.074 Uiso 0.60 1 calc PR C 2
O4 O -0.3269(4) 1.4561(2) 0.00847(18) 0.0350(9) Uani 1 1 d D . .
O11 O -1.0547(5) 0.8446(3) 0.1711(2) 0.0514(12) Uani 1 1 d . . .
O21 O -0.9796(6) 1.3288(3) 0.6035(2) 0.0644(15) Uani 1 1 d . . .
O31 O -0.3206(6) 1.0298(3) 0.1224(2) 0.0657(15) Uani 1 1 d . . .
O41 O -0.2255(6) 1.4985(3) 0.5608(3) 0.0619(14) Uani 1 1 d . . .
O51 O -0.1513(7) 1.9081(4) -0.1370(4) 0.093(2) Uani 1 1 d . . .
O61 O 0.2392(5) 1.5810(3) 0.2383(2) 0.0624(14) Uani 1 1 d . . .
O71 O -0.7527(5) 1.9243(2) 0.0682(2) 0.0439(11) Uani 1 1 d . . .
O81 O -0.3110(6) 1.5529(3) 0.3904(2) 0.0576(13) Uani 1 1 d . . .
C10 C -0.7916(6) 1.0727(3) 0.4200(2) 0.0303(12) Uani 1 1 d . . .
H10A H -0.8774 1.0800 0.4064 0.036 Uiso 1 1 calc R . .
C11 C -0.8214(3) 0.9763(2) 0.33036(13) 0.0283(11) Uani 1 1 d G . .
C12 C -0.9606(4) 0.9422(2) 0.33460(13) 0.0395(14) Uani 1 1 d G . .
H12A H -0.9998 0.9492 0.3730 0.047 Uiso 1 1 calc R . .
C13 C -1.0418(3) 0.8978(2) 0.28210(17) 0.0385(14) Uani 1 1 d G . .
H13A H -1.1359 0.8748 0.2850 0.046 Uiso 1 1 calc R . .
C14 C -0.9839(4) 0.8875(2) 0.22536(14) 0.0360(13) Uani 1 1 d G . .
C15 C -0.8447(4) 0.9216(3) 0.22112(13) 0.0464(16) Uani 1 1 d G . .
H15A H -0.8055 0.9146 0.1827 0.056 Uiso 1 1 calc R . .
C16 C -0.7634(3) 0.9660(2) 0.27362(16) 0.0385(14) Uani 1 1 d G . .
H16A H -0.6693 0.9891 0.2707 0.046 Uiso 1 1 calc R . .
C17 C -1.1925(8) 0.8030(6) 0.1749(4) 0.079(3) Uani 1 1 d . . .
H17A H -1.2316 0.7750 0.1339 0.118 Uiso 1 1 calc R . .
H17B H -1.2473 0.8388 0.1904 0.118 Uiso 1 1 calc R . .
H17C H -1.1933 0.7667 0.2031 0.118 Uiso 1 1 calc R . .
C21 C -0.7912(4) 1.16906(19) 0.50756(15) 0.0298(12) Uani 1 1 d G . .
C22 C -0.8080(4) 1.1692(2) 0.57049(15) 0.0343(13) Uani 1 1 d G . .
H22A H -0.7781 1.1329 0.5904 0.041 Uiso 1 1 calc R . .
C23 C -0.8689(4) 1.2230(2) 0.60402(12) 0.0404(14) Uani 1 1 d G . .
H23A H -0.8802 1.2231 0.6466 0.048 Uiso 1 1 calc R . .
C24 C -0.9130(4) 1.2766(2) 0.57461(17) 0.0412(15) Uani 1 1 d G . .
C25 C -0.8962(4) 1.2765(2) 0.51167(17) 0.0445(15) Uani 1 1 d G . .
H25A H -0.9261 1.3127 0.4918 0.053 Uiso 1 1 calc R . .
C26 C -0.8353(4) 1.2227(2) 0.47814(12) 0.0368(13) Uani 1 1 d G . .
H26A H -0.8240 1.2226 0.4356 0.044 Uiso 1 1 calc R . .
C27 C -1.0163(11) 1.3232(6) 0.6655(4) 0.084(3) Uani 1 1 d . . .
H27A H -1.0621 1.3636 0.6805 0.126 Uiso 1 1 calc R . .
H27B H -0.9332 1.3293 0.6924 0.126 Uiso 1 1 calc R . .
H27C H -1.0785 1.2730 0.6657 0.126 Uiso 1 1 calc R . .
C30 C -0.3930(6) 1.1652(3) 0.4017(3) 0.0311(12) Uani 1 1 d . . .
H30A H -0.3433 1.2037 0.3813 0.037 Uiso 1 1 calc R . .
C31 C -0.4004(4) 1.0783(2) 0.30776(13) 0.0331(13) Uani 1 1 d G . .
C32 C -0.3239(4) 1.0252(2) 0.28769(16) 0.0405(14) Uani 1 1 d G . .
H32A H -0.2894 0.9993 0.3163 0.049 Uiso 1 1 calc R . .
C33 C -0.2983(5) 1.0103(2) 0.22528(18) 0.0510(17) Uani 1 1 d G . .
H33A H -0.2466 0.9744 0.2117 0.061 Uiso 1 1 calc R . .
C34 C -0.3493(5) 1.0485(3) 0.18294(13) 0.0487(17) Uani 1 1 d G . .
C35 C -0.4258(5) 1.1017(3) 0.20301(16) 0.0543(19) Uani 1 1 d G . .
H35A H -0.4603 1.1275 0.1744 0.065 Uiso 1 1 calc R . .
C36 C -0.4513(5) 1.1165(2) 0.26542(18) 0.0444(15) Uani 1 1 d G . .
H36A H -0.5030 1.1524 0.2790 0.053 Uiso 1 1 calc R . .
C37 C -0.3951(11) 1.0548(6) 0.0759(4) 0.085(3) Uani 1 1 d . . .
H37A H -0.3652 1.0382 0.0353 0.128 Uiso 1 1 calc R . .
H37B H -0.3770 1.1108 0.0845 0.128 Uiso 1 1 calc R . .
H37C H -0.4936 1.0323 0.0765 0.128 Uiso 1 1 calc R . .
C41 C -0.3762(4) 1.26518(15) 0.48687(19) 0.0328(12) Uani 1 1 d G . .
C42 C -0.2370(4) 1.3023(2) 0.4867(2) 0.0448(16) Uani 1 1 d G . .
H42A H -0.1746 1.2746 0.4696 0.054 Uiso 1 1 calc R . .
C43 C -0.1900(3) 1.3805(2) 0.5120(2) 0.0526(18) Uani 1 1 d G . .
H43A H -0.0958 1.4057 0.5119 0.063 Uiso 1 1 calc R . .
C44 C -0.2823(4) 1.42158(16) 0.5374(2) 0.0434(15) Uani 1 1 d G . .
C45 C -0.4215(4) 1.3844(2) 0.5375(2) 0.0484(17) Uani 1 1 d G . .
H45A H -0.4839 1.4122 0.5547 0.058 Uiso 1 1 calc R . .
C46 C -0.4685(3) 1.3062(2) 0.5123(2) 0.0432(15) Uani 1 1 d G . .
H46A H -0.5627 1.2811 0.5124 0.052 Uiso 1 1 calc R . .
C47 C -0.3196(11) 1.5448(4) 0.5790(4) 0.075(3) Uani 1 1 d . . .
H47A H -0.2679 1.5977 0.5946 0.113 Uiso 1 1 calc R . .
H47B H -0.3731 1.5246 0.6115 0.113 Uiso 1 1 calc R . .
H47C H -0.3817 1.5436 0.5434 0.113 Uiso 1 1 calc R . .
C50 C -0.1629(6) 1.6662(3) 0.0434(2) 0.0295(12) Uani 1 1 d . . .
H50A H -0.0725 1.6971 0.0432 0.035 Uiso 1 1 calc R . .
C51 C -0.2324(4) 1.7379(2) -0.02811(19) 0.0337(12) Uani 1 1 d G . .
C52 C -0.3124(4) 1.7913(3) -0.0275(2) 0.065(2) Uani 1 1 d G . .
H52A H -0.3871 1.7890 -0.0022 0.078 Uiso 1 1 calc R . .
C53 C -0.2819(5) 1.8482(3) -0.0643(3) 0.082(3) Uani 1 1 d G . .
H53A H -0.3359 1.8843 -0.0639 0.098 Uiso 1 1 calc R . .
C54 C -0.1714(5) 1.8516(3) -0.1017(2) 0.061(2) Uani 1 1 d G . .
C55 C -0.0914(4) 1.7981(3) -0.10225(19) 0.0470(16) Uani 1 1 d G . .
H55A H -0.0167 1.8004 -0.1275 0.056 Uiso 1 1 calc R . .
C56 C -0.1220(4) 1.7413(2) -0.06548(19) 0.0393(14) Uani 1 1 d G . .
H56A H -0.0679 1.7052 -0.0659 0.047 Uiso 1 1 calc R . .
C57 C -0.0371(12) 1.9156(7) -0.1741(6) 0.107(4) Uani 1 1 d . . .
H57A H -0.0353 1.9573 -0.1972 0.161 Uiso 1 1 calc R . .
H57B H -0.0459 1.8676 -0.2031 0.161 Uiso 1 1 calc R . .
H57C H 0.0483 1.9270 -0.1476 0.161 Uiso 1 1 calc R . .
C61 C -0.0713(3) 1.6029(2) 0.11572(15) 0.0298(12) Uani 1 1 d G . .
C62 C 0.0305(4) 1.66680(16) 0.14550(17) 0.0346(13) Uani 1 1 d G . .
H62A H 0.0302 1.7165 0.1379 0.041 Uiso 1 1 calc R . .
C63 C 0.1327(3) 1.6573(2) 0.18650(17) 0.0398(14) Uani 1 1 d G . .
H63A H 0.2015 1.7006 0.2066 0.048 Uiso 1 1 calc R . .
C64 C 0.1331(4) 1.5839(2) 0.19771(17) 0.0447(16) Uani 1 1 d G . .
C65 C 0.0314(4) 1.51995(18) 0.16793(19) 0.0442(15) Uani 1 1 d G . .
H65A H 0.0317 1.4703 0.1755 0.053 Uiso 1 1 calc R . .
C66 C -0.0708(4) 1.52944(17) 0.12694(18) 0.0376(13) Uani 1 1 d G . .
H66A H -0.1397 1.4862 0.1068 0.045 Uiso 1 1 calc R . .
C67 C 0.2231(10) 1.5146(7) 0.2657(4) 0.089(3) Uani 1 1 d . . .
H67A H 0.3045 1.5195 0.2933 0.134 Uiso 1 1 calc R . .
H67B H 0.2118 1.4694 0.2333 0.134 Uiso 1 1 calc R . .
H67C H 0.1418 1.5090 0.2893 0.134 Uiso 1 1 calc R . .
C70 C -0.5024(6) 1.6590(3) 0.1444(2) 0.0281(11) Uani 1 1 d . . .
H70A H -0.5336 1.6864 0.1791 0.034 Uiso 1 1 calc R . .
C71 C -0.5867(4) 1.73752(17) 0.08230(16) 0.0276(11) Uani 1 1 d G . .
C72 C -0.6852(4) 1.73036(17) 0.03344(15) 0.0383(14) Uani 1 1 d G . .
H72A H -0.7128 1.6839 0.0045 0.046 Uiso 1 1 calc R . .
C73 C -0.7428(4) 1.7919(2) 0.02739(15) 0.0392(14) Uani 1 1 d G . .
H73A H -0.8094 1.7870 -0.0057 0.047 Uiso 1 1 calc R . .
C74 C -0.7020(4) 1.86056(18) 0.07021(17) 0.0355(13) Uani 1 1 d G . .
C75 C -0.6035(4) 1.86772(16) 0.11907(16) 0.0380(14) Uani 1 1 d G . .
H75A H -0.5759 1.9142 0.1480 0.046 Uiso 1 1 calc R . .
C76 C -0.5459(4) 1.8062(2) 0.12512(15) 0.0356(13) Uani 1 1 d G . .
H76A H -0.4793 1.8110 0.1582 0.043 Uiso 1 1 calc R . .
C77 C -0.8799(9) 1.9140(5) 0.0327(4) 0.064(2) Uani 1 1 d . . .
H77A H -0.9032 1.9634 0.0351 0.096 Uiso 1 1 calc R . .
H77B H -0.9526 1.8783 0.0491 0.096 Uiso 1 1 calc R . .
H77C H -0.8711 1.8932 -0.0104 0.096 Uiso 1 1 calc R . .
C81 C -0.4043(4) 1.5926(2) 0.21376(12) 0.0273(11) Uani 1 1 d G . .
C82 C -0.3489(5) 1.5301(2) 0.21892(14) 0.0524(19) Uani 1 1 d G . .
H82A H -0.3338 1.4978 0.1829 0.063 Uiso 1 1 calc R . .
C83 C -0.3160(5) 1.5152(2) 0.27739(18) 0.059(2) Uani 1 1 d G . .
H83A H -0.2785 1.4729 0.2809 0.070 Uiso 1 1 calc R . .
C84 C -0.3384(5) 1.5629(3) 0.33071(13) 0.0452(16) Uani 1 1 d G . .
C85 C -0.3938(5) 1.6255(2) 0.32555(13) 0.0464(16) Uani 1 1 d G . .
H85A H -0.4089 1.6578 0.3616 0.056 Uiso 1 1 calc R . .
C86 C -0.4267(5) 1.6403(2) 0.26708(16) 0.0400(14) Uani 1 1 d G . .
H86A H -0.4641 1.6827 0.2636 0.048 Uiso 1 1 calc R . .
C87 C -0.2274(11) 1.5009(6) 0.3989(4) 0.081(3) Uani 1 1 d . . .
H87A H -0.2154 1.4990 0.4429 0.121 Uiso 1 1 calc R . .
H87B H -0.1374 1.5188 0.3835 0.121 Uiso 1 1 calc R . .
H87C H -0.2723 1.4497 0.3762 0.121 Uiso 1 1 calc R . .
B1 B -0.5100(7) 0.8293(4) 0.3199(3) 0.050(2) Uani 1 1 d D . .
F1 F -0.5447(4) 0.9011(2) 0.32762(18) 0.0466(9) Uani 1 1 d D . .
F2 F -0.4948(5) 0.8082(2) 0.3775(2) 0.0643(12) Uani 1 1 d D . .
F3 F -0.3836(5) 0.8371(3) 0.2934(2) 0.0725(13) Uani 1 1 d D . .
F4 F -0.6104(5) 0.7741(3) 0.2819(3) 0.0838(16) Uani 1 1 d D . .
B2 B -0.278(2) 1.3246(7) 0.1390(5) 0.100(8) Uani 0.690(7) 1 d PD D 1
F5 F -0.154(3) 1.336(4) 0.1111(10) 0.122(4) Uani 0.690(7) 1 d PD D 1
F6 F -0.256(2) 1.3498(9) 0.2026(4) 0.153(6) Uani 0.690(7) 1 d PD D 1
F7 F -0.3656(15) 1.3566(6) 0.1059(6) 0.163(6) Uani 0.690(7) 1 d PD D 1
F8 F -0.3452(17) 1.2489(5) 0.1310(6) 0.155(5) Uani 0.690(7) 1 d PD D 1
B2B B -0.176(3) 1.3205(12) 0.1557(17) 0.100(8) Uani 0.310(7) 1 d PD D 2
F5B F -0.157(7) 1.335(9) 0.095(3) 0.122(4) Uani 0.310(7) 1 d PD D 2
F6B F -0.040(4) 1.3379(15) 0.1832(9) 0.153(6) Uani 0.310(7) 1 d PD D 2
F7B F -0.243(5) 1.3728(19) 0.1882(18) 0.163(6) Uani 0.310(7) 1 d PD D 2
F8B F -0.206(4) 1.2403(12) 0.1472(14) 0.155(5) Uani 0.310(7) 1 d PD D 2
Cl1 Cl 0.0474(5) 1.8004(3) 0.6724(2) 0.1591(17) Uani 1 1 d . . .
C1S C 0.0746(19) 1.7267(10) 0.7101(6) 0.171(8) Uani 1 1 d . . .
H1SA H 0.1705 1.7394 0.7284 0.206 Uiso 1 1 calc R . .
H1SB H 0.0122 1.7199 0.7435 0.206 Uiso 1 1 calc R . .
Cl2 Cl 0.0420(9) 1.6442(4) 0.6553(3) 0.235(3) Uani 1 1 d . . .
Cl3 Cl -0.5280(7) 1.3072(3) 0.34413(19) 0.188(2) Uani 1 1 d . . .
C2S C -0.5380(19) 1.3178(11) 0.2676(9) 0.178(8) Uani 1 1 d . . .
H2SA H -0.4913 1.3711 0.2644 0.213 Uiso 1 1 calc R . .
H2SB H -0.4892 1.2833 0.2435 0.213 Uiso 1 1 calc R . .
Cl4 Cl -0.6921(9) 1.2991(6) 0.2389(3) 0.329(6) Uani 1 1 d . . .
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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O2 Mo1 O1 85.62(16) 2_476 . y
O2 Mo1 N3 168.24(18) 2_476 . y
O1 Mo1 N3 89.10(17) . . y
O2 Mo1 N1 90.17(17) 2_476 . y
O1 Mo1 N1 167.63(17) . . y
N3 Mo1 N1 92.81(18) . . y
O2 Mo1 Mo2 100.01(13) 2_476 . y
O1 Mo1 Mo2 100.43(12) . . y
N3 Mo1 Mo2 91.27(12) . . y
N1 Mo1 Mo2 91.75(12) . . y
O2 Mo1 Mo2 44.49(11) 2_476 2_476 y
O1 Mo1 Mo2 44.84(10) . 2_476 y
N3 Mo1 Mo2 133.13(13) . 2_476 y
N1 Mo1 Mo2 133.99(12) . 2_476 y
Mo2 Mo1 Mo2 89.80(3) . 2_476 y
O2 Mo2 O1 85.81(15) . 2_476 y
O2 Mo2 N4 90.68(17) . . y
O1 Mo2 N4 167.18(17) 2_476 . y
O2 Mo2 N2 167.36(17) . . y
O1 Mo2 N2 88.73(16) 2_476 . y
N4 Mo2 N2 92.16(18) . . y
O2 Mo2 Mo1 100.34(13) . . y
O1 Mo2 Mo1 100.73(12) 2_476 . y
N4 Mo2 Mo1 92.02(12) . . y
N2 Mo2 Mo1 91.88(12) . . y
O2 Mo2 Mo1 44.66(11) . 2_476 y
O1 Mo2 Mo1 44.88(10) 2_476 2_476 y
N4 Mo2 Mo1 134.76(13) . 2_476 y
N2 Mo2 Mo1 132.93(13) . 2_476 y
Mo1 Mo2 Mo1 90.20(3) . 2_476 y
O3 Mo3 O4 84.37(16) 2_485 2_485 y
O3 Mo3 N7 166.29(19) 2_485 . y
O4 Mo3 N7 88.86(16) 2_485 . y
O3 Mo3 N5 88.89(16) 2_485 . y
O4 Mo3 N5 166.07(17) 2_485 . y
N7 Mo3 N5 95.06(18) . . y
O3 Mo3 Mo4 101.88(14) 2_485 . y
O4 Mo3 Mo4 102.02(12) 2_485 . y
N7 Mo3 Mo4 91.17(13) . . y
N5 Mo3 Mo4 91.29(13) . . y
O3 Mo3 Mo4 44.74(11) 2_485 2_485 y
O4 Mo3 Mo4 44.87(10) 2_485 2_485 y
N7 Mo3 Mo4 132.48(13) . 2_485 y
N5 Mo3 Mo4 132.44(12) . 2_485 y
Mo4 Mo3 Mo4 89.47(3) . 2_485 y
O3 Mo4 O4 84.68(16) . . y
O3 Mo4 N6 164.71(19) . . y
O4 Mo4 N6 88.95(16) . . y
O3 Mo4 N8 89.65(16) . . y
O4 Mo4 N8 164.48(17) . . y
N6 Mo4 N8 92.89(17) . . y
O3 Mo4 Mo3 102.66(14) . . y
O4 Mo4 Mo3 102.86(12) . . y
N6 Mo4 Mo3 92.30(12) . . y
N8 Mo4 Mo3 92.47(12) . . y
O3 Mo4 Mo3 44.77(11) . 2_485 y
O4 Mo4 Mo3 45.18(10) . 2_485 y
N6 Mo4 Mo3 133.25(12) . 2_485 y
N8 Mo4 Mo3 133.60(12) . 2_485 y
Mo3 Mo4 Mo3 90.53(3) . 2_485 y
C10 N1 C11 116.5(4) . . ?
C10 N1 Mo1 117.0(4) . . ?
C11 N1 Mo1 126.1(3) . . ?
C10 N2 C21 117.8(4) . . ?
C10 N2 Mo2 118.0(4) . . ?
C21 N2 Mo2 124.1(3) . . ?
C30 N3 C31 116.4(4) . . ?
C30 N3 Mo1 118.3(4) . . ?
C31 N3 Mo1 124.8(3) . . ?
C30 N4 C41 115.5(4) . . ?
C30 N4 Mo2 117.6(4) . . ?
C41 N4 Mo2 126.7(3) . . ?
C50 N5 C51 117.7(4) . . ?
C50 N5 Mo3 117.4(4) . . ?
C51 N5 Mo3 124.4(3) . . ?
C50 N6 C61 118.6(4) . . ?
C50 N6 Mo4 117.8(4) . . ?
C61 N6 Mo4 123.5(3) . . ?
C70 N7 C71 117.3(4) . . ?
C70 N7 Mo3 118.9(4) . . ?
C71 N7 Mo3 123.8(3) . . ?
C70 N8 C81 119.2(4) . . ?
C70 N8 Mo4 117.9(3) . . ?
C81 N8 Mo4 122.9(3) . . ?
C1 O1 C1B 54.3(9) . . ?
C1 O1 Mo2 125.1(6) . 2_476 ?
C1B O1 Mo2 145.4(9) . 2_476 ?
C1 O1 Mo1 124.5(6) . . ?
C1B O1 Mo1 119.1(9) . . ?
Mo2 O1 Mo1 90.28(14) 2_476 . y
C2 O2 C2B 59.9(8) . . ?
C2 O2 Mo2 126.9(6) . . ?
C2B O2 Mo2 127.3(7) . . ?
C2 O2 Mo1 126.9(5) . 2_476 ?
C2B O2 Mo1 128.7(8) . 2_476 ?
Mo2 O2 Mo1 90.86(15) . 2_476 y
C3B O3 C3 54.4(12) . . ?
C3B O3 Mo4 131.8(7) . . ?
C3 O3 Mo4 125.1(9) . . ?
C3B O3 Mo3 130.6(7) . 2_485 ?
C3 O3 Mo3 126.7(9) . 2_485 ?
Mo4 O3 Mo3 90.49(15) . 2_485 y
C4B O4 Mo4 124.3(11) . . ?
C4 O4 Mo4 131.6(18) . . ?
C4B O4 Mo3 125.8(10) . 2_485 ?
C4 O4 Mo3 134.5(17) . 2_485 ?
Mo4 O4 Mo3 89.95(14) . 2_485 y
C14 O11 C17 117.0(5) . . ?
C24 O21 C27 117.9(6) . . ?
C34 O31 C37 117.4(6) . . ?
C44 O41 C47 116.9(6) . . ?
C54 O51 C57 117.8(7) . . ?
C64 O61 C67 117.3(6) . . ?
C74 O71 C77 118.1(5) . . ?
C84 O81 C87 117.4(5) . . ?
N1 C10 N2 121.4(5) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 120.2(3) . . ?
C16 C11 N1 119.8(3) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
O11 C14 C15 115.5(3) . . ?
O11 C14 C13 124.5(3) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 N2 118.9(3) . . ?
C26 C21 N2 121.1(3) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
O21 C24 C23 123.5(4) . . ?
O21 C24 C25 116.4(4) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
N4 C30 N3 120.7(5) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 N3 119.6(3) . . ?
C36 C31 N3 120.4(3) . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
O31 C34 C35 123.9(4) . . ?
O31 C34 C33 116.1(4) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N4 120.1(3) . . ?
C46 C41 N4 119.8(3) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
O41 C44 C45 124.6(4) . . ?
O41 C44 C43 115.4(4) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
N6 C50 N5 121.1(5) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 N5 118.6(3) . . ?
C56 C51 N5 121.4(3) . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
O51 C54 C53 115.8(4) . . ?
O51 C54 C55 124.2(4) . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 N6 122.2(3) . . ?
C66 C61 N6 117.7(3) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
O61 C64 C65 124.8(4) . . ?
O61 C64 C63 115.2(4) . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
N8 C70 N7 119.3(5) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 N7 119.5(3) . . ?
C76 C71 N7 120.5(3) . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
O71 C74 C75 115.7(3) . . ?
O71 C74 C73 124.3(3) . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 N8 117.3(3) . . ?
C86 C81 N8 122.7(3) . . ?
C81 C82 C83 120.0 . . ?
C82 C83 C84 120.0 . . ?
O81 C84 C85 115.4(3) . . ?
O81 C84 C83 124.6(3) . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?
F4 B1 F2 110.4(6) . . ?
F4 B1 F3 109.8(6) . . ?
F2 B1 F3 108.1(5) . . ?
F4 B1 F1 110.2(5) . . ?
F2 B1 F1 109.6(5) . . ?
F3 B1 F1 108.7(5) . . ?
F8 B2 F5 112(3) . . ?
F8 B2 F6 105.8(13) . . ?
F5 B2 F6 111.1(17) . . ?
F8 B2 F7 103.6(13) . . ?
F5 B2 F7 106.8(19) . . ?
F6 B2 F7 117.5(13) . . ?
F8B B2B F5B 103(7) . . ?
F8B B2B F7B 131(3) . . ?
F5B B2B F7B 110(6) . . ?
F8B B2B F6B 99(3) . . ?
F5B B2B F6B 103(4) . . ?
F7B B2B F6B 107(3) . . ?
Cl2 C1S Cl1 107.0(7) . . ?
Cl4 C2S Cl3 112.4(11) . . ?
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 O2 2.073(4) 2_476 y
Mo1 O1 2.081(4) . y
Mo1 N3 2.100(4) . y
Mo1 N1 2.127(5) . y
Mo1 Mo2 2.1779(7) . y
Mo1 Mo2 2.9494(8) 2_476 y
Mo2 O2 2.067(4) . y
Mo2 O1 2.080(4) 2_476 y
Mo2 N4 2.102(5) . y
Mo2 N2 2.104(4) . y
Mo2 Mo1 2.9494(8) 2_476 y
Mo3 O3 2.071(4) 2_485 y
Mo3 O4 2.086(4) 2_485 y
Mo3 N7 2.096(4) . y
Mo3 N5 2.119(5) . y
Mo3 Mo4 2.1704(7) . y
Mo3 Mo4 2.9407(8) 2_485 y
Mo4 O3 2.070(4) . y
Mo4 O4 2.075(4) . y
Mo4 N6 2.097(4) . y
Mo4 N8 2.099(4) . y
Mo4 Mo3 2.9407(8) 2_485 y
N1 C10 1.324(7) . ?
N1 C11 1.445(5) . ?
N2 C10 1.327(7) . ?
N2 C21 1.435(5) . ?
N3 C30 1.326(7) . ?
N3 C31 1.448(5) . ?
N4 C30 1.320(7) . ?
N4 C41 1.447(5) . ?
N5 C50 1.329(7) . ?
N5 C51 1.437(5) . ?
N6 C50 1.315(7) . ?
N6 C61 1.442(5) . ?
N7 C70 1.343(7) . ?
N7 C71 1.445(5) . ?
N8 C70 1.327(7) . ?
N8 C81 1.448(5) . ?
O1 C1 1.652(15) . ?
O1 C1B 1.709(17) . ?
O1 Mo2 2.080(4) 2_476 ?
O2 C2 1.498(12) . ?
O2 C2B 1.510(19) . ?
O2 Mo1 2.073(4) 2_476 ?
O3 C3B 1.460(14) . ?
O3 C3 1.62(3) . ?
O3 Mo3 2.071(4) 2_485 ?
C4 O4 1.502(15) . ?
C4B O4 1.500(11) . ?
O4 Mo3 2.086(4) 2_485 ?
O11 C14 1.371(5) . ?
O11 C17 1.412(9) . ?
O21 C24 1.365(5) . ?
O21 C27 1.428(10) . ?
O31 C34 1.368(5) . ?
O31 C37 1.427(11) . ?
O41 C44 1.373(5) . ?
O41 C47 1.426(10) . ?
O51 C54 1.361(6) . ?
O51 C57 1.415(11) . ?
O61 C64 1.369(5) . ?
O61 C67 1.406(10) . ?
O71 C74 1.370(5) . ?
O71 C77 1.416(9) . ?
O81 C84 1.371(5) . ?
O81 C87 1.425(9) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
B1 F4 1.370(7) . ?
B1 F2 1.387(7) . ?
B1 F3 1.392(7) . ?
B1 F1 1.406(7) . ?
B2 F8 1.353(11) . ?
B2 F5 1.381(13) . ?
B2 F6 1.381(11) . ?
B2 F7 1.397(12) . ?
B2B F8B 1.388(13) . ?
B2B F5B 1.398(14) . ?
B2B F7B 1.400(13) . ?
B2B F6B 1.404(14) . ?
Cl1 C1S 1.744(17) . ?
C1S Cl2 1.709(17) . ?
Cl3 C2S 1.714(17) . ?
C2S Cl4 1.573(18) . ?
