# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_dal1753
_database_code_depnum_ccdc_archive 'CCDC 1886635'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;University of Iowa
United States of America
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 B Mo N3 O4 P2'
_chemical_formula_sum            'C34 H32 B Mo N3 O4 P2'
_chemical_formula_weight         715.31
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3852(10)
_cell_length_b                   15.1206(15)
_cell_length_c                   20.549(2)
_cell_angle_alpha                84.673(5)
_cell_angle_beta                 85.261(5)
_cell_angle_gamma                84.632(5)
_cell_volume                     3189.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71814
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6147
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.050
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9594
_reflns_number_total             12584
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+2.2553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H45(0.038) H92(0.034) H4A(0.036) H4B(0.036) H36(0.029) H12(0.033)
 H44(0.04) H14(0.045) H82(0.036) H93(0.041) H46(0.032) H33(0.039) H3A(0.04)
 H3B(0.04) H35(0.035) H43(0.04) H13(0.041) H72(0.036) H42(0.034) H65A(0.038)
 H65B(0.038) H5A(0.037) H5B(0.037) H61A(0.034) H61B(0.034) H94(0.049)
 H6A(0.035) H6B(0.035) H73(0.046) H16(0.037) H106(0.038) H26(0.036) H66A(0.036)
 H66B(0.036) H96(0.038) H32(0.031) H34(0.041) H105(0.052) H15(0.045)
 H63A(0.044) H63B(0.044) H74(0.048) H64A(0.04) H64B(0.04) H62A(0.04) H62B(0.04)
 H104(0.054) H95(0.047) H102(0.04) H83(0.049) H25(0.051) H85(0.048) H86(0.037)
 H76(0.041) H22(0.041) H24(0.059) H103(0.049) H75(0.049) H1A(0.048) H1B(0.048)
 H84(0.052) H23(0.056) H2A(0.055) H2B(0.055)
 Fixed X: H45(0.5862) H92(0.6087) H4A(0.5581) H4B(0.4335) H36(0.3108)
 H12(0.4003) H44(0.8085) H14(0.6518) H82(0.6345) H93(0.3896) H46(0.4847)
 H33(0.2605) H3A(0.3402) H3B(0.4804) H35(0.1039) H43(0.9299) H13(0.456)
 H72(0.8726) H42(0.8305) H65A(0.6945) H65B(0.7724) H5A(0.608) H5B(0.6914)
 H61A(0.8396) H61B(0.7468) H94(0.3272) H6A(0.4624) H6B(0.6068) H73(1.0072)
 H16(0.7421) H106(0.7387) H26(0.4883) H66A(0.7692) H66B(0.9143) H96(0.7032)
 H32(0.4667) H34(0.0789) H105(0.8094) H15(0.7953) H63A(0.8443) H63B(0.9967)
 H74(1.2172) H64A(0.9573) H64B(0.8365) H62A(1.0193) H62B(0.9107) H104(1.0108)
 H95(0.4834) H102(1.0773) H83(0.4342) H25(0.3176) H85(0.6144) H86(0.8148)
 H76(1.1615) H22(0.2511) H24(0.1151) H103(1.1448) H75(1.2936) H1A(0.2767)
 H1B(0.339) H84(0.4243) H23(0.0826) H2A(0.4876) H2B(0.341)
 Fixed Y: H45(1.1792) H92(0.8463) H4A(0.7527) H4B(0.8178) H36(0.8765)
 H12(0.4813) H44(1.1758) H14(0.2839) H82(0.6726) H93(0.864) H46(1.0476)
 H33(0.9602) H3A(0.6697) H3B(0.6205) H35(0.9143) H43(1.0393) H13(0.3302)
 H72(0.4647) H42(0.9072) H65A(0.8154) H65B(0.879) H5A(0.9025) H5B(0.8265)
 H61A(0.516) H61B(0.5701) H94(0.9053) H6A(0.9244) H6B(0.9444) H73(0.3331)
 H16(0.5394) H106(1.0459) H26(0.5809) H66A(0.9278) H66B(0.9047) H96(0.919)
 H32(0.9179) H34(0.9555) H105(1.1865) H15(0.3884) H63A(0.5863) H63B(0.5967)
 H74(0.3281) H64A(0.7767) H64B(0.7269) H62A(0.5294) H62B(0.4744) H104(1.1996)
 H95(0.9296) H102(0.932) H83(0.6593) H25(0.5796) H85(0.5657) H86(0.5842)
 H76(0.5899) H22(0.7191) H24(0.6479) H103(1.0719) H75(0.4573) H1A(0.6611)
 H1B(0.5775) H84(0.6052) H23(0.7196) H2A(0.5445) H2B(0.5395)
 Fixed Z: H45(0.6238) H92(0.24) H4A(0.9117) H4B(0.8929) H36(0.7139)
 H12(0.6343) H44(0.6325) H14(0.7069) H82(0.1842) H93(0.2203) H46(0.6317)
 H33(0.4925) H3A(0.8831) H3B(0.8958) H35(0.6776) H43(0.6496) H13(0.6622)
 H72(0.0955) H42(0.6564) H65A(0.3501) H65B(0.3879) H5A(0.8726) H5B(0.8339)
 H61A(0.2204) H61B(0.2722) H94(0.1146) H6A(0.7876) H6B(0.7601) H73(0.0964)
 H16(0.6941) H106(0.1328) H26(0.5228) H66A(0.275) H66B(0.2959) H96(0.0489)
 H32(0.5276) H34(0.5673) H105(0.1397) H15(0.7217) H63A(0.3876) H63B(0.3774)
 H74(0.1293) H64A(0.3835) H64B(0.4179) H62A(0.2833) H62B(0.3246) H104(0.1781)
 H95(0.0288) H102(0.1974) H83(0.1437) H25(0.4568) H85(-0.0199) H86(0.0173)
 H76(0.1564) H22(0.651) H24(0.4866) H103(0.2062) H75(0.1596) H1A(0.7623)
 H1B(0.7244) H84(0.0425) H23(0.5825) H2A(0.8041) H2B(0.8343)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70347(2) 0.73525(2) 0.59314(2) 0.01909(6) Uani 1 1 d . . . . .
Mo2 Mo 1.00226(2) 0.78002(2) 0.07954(2) 0.02154(7) Uani 1 1 d . . . . .
P1 P 0.52509(6) 0.64778(5) 0.64519(3) 0.02078(15) Uani 1 1 d . . . . .
P2 P 0.57321(6) 0.85643(4) 0.64997(3) 0.01925(15) Uani 1 1 d . . . . .
P3 P 0.90221(6) 0.64821(5) 0.13379(3) 0.02052(15) Uani 1 1 d . . . . .
P4 P 0.85239(6) 0.86089(5) 0.15935(3) 0.02092(15) Uani 1 1 d . . . . .
O2 O 0.9038(2) 0.85806(14) 0.51613(10) 0.0405(5) Uani 1 1 d . . . . .
N3 N 0.4862(2) 0.72616(15) 0.82783(10) 0.0238(5) Uani 1 1 d . . . . .
O3 O 0.5645(2) 0.76133(16) 0.46033(10) 0.0450(6) Uani 1 1 d . . . . .
O5 O 1.1978(2) 0.75984(14) 0.19106(11) 0.0421(6) Uani 1 1 d . . . . .
N2 N 0.5524(2) 0.82773(14) 0.73208(10) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.8720(2) 0.64850(14) 0.21587(10) 0.0216(5) Uani 1 1 d . . . . .
N6 N 0.8894(2) 0.69267(15) 0.32607(10) 0.0259(5) Uani 1 1 d . . . . .
O7 O 0.8127(2) 0.79906(16) -0.03659(11) 0.0483(6) Uani 1 1 d . . . . .
O4 O 0.8637(2) 0.56573(16) 0.54083(12) 0.0515(6) Uani 1 1 d . . . . .
N5 N 0.8575(2) 0.81493(14) 0.23817(10) 0.0215(5) Uani 1 1 d . . . . .
N1 N 0.4575(2) 0.67961(15) 0.71795(10) 0.0260(5) Uani 1 1 d . . . . .
O6 O 1.1357(2) 0.95215(16) 0.02006(11) 0.0536(7) Uani 1 1 d . . . . .
O1 O 0.8783(2) 0.71044(16) 0.71465(11) 0.0532(6) Uani 1 1 d . . . . .
O8 O 1.1981(2) 0.66006(18) -0.00705(11) 0.0574(7) Uani 1 1 d . . . . .
C45 C 0.6360(3) 1.12365(19) 0.63058(14) 0.0317(7) Uani 1 1 d . . . . .
H45 H 0.5862 1.1792 0.6238 0.038 Uiso 1 1 calc R . . . .
C92 C 0.5838(3) 0.86410(18) 0.19692(14) 0.0281(6) Uani 1 1 d . . . . .
H92 H 0.6087 0.8463 0.2400 0.034 Uiso 1 1 calc R . . . .
C4 C 0.5153(3) 0.78707(19) 0.87488(13) 0.0304(7) Uani 1 1 d . . . . .
H4A H 0.5581 0.7527 0.9117 0.036 Uiso 1 1 calc R . . . .
H4B H 0.4335 0.8178 0.8929 0.036 Uiso 1 1 calc R . . . .
C36 C 0.3011(3) 0.89250(17) 0.66860(13) 0.0246(6) Uani 1 1 d . . . . .
H36 H 0.3108 0.8765 0.7139 0.029 Uiso 1 1 calc R . . . .
C41 C 0.6464(2) 0.96314(17) 0.64489(12) 0.0204(6) Uani 1 1 d . . . . .
C12 C 0.4809(3) 0.46298(18) 0.65219(13) 0.0276(6) Uani 1 1 d . . . . .
H12 H 0.4003 0.4813 0.6343 0.033 Uiso 1 1 calc R . . . .
C44 C 0.7675(3) 1.1218(2) 0.63576(14) 0.0333(7) Uani 1 1 d . . . . .
H44 H 0.8085 1.1758 0.6325 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6300(3) 0.3454(2) 0.69507(15) 0.0375(8) Uani 1 1 d . . . . .
H14 H 0.6518 0.2839 0.7069 0.045 Uiso 1 1 calc R . . . .
C82 C 0.6312(3) 0.65119(19) 0.14243(15) 0.0299(7) Uani 1 1 d . . . . .
H82 H 0.6345 0.6726 0.1842 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5654(3) 0.52683(18) 0.66149(12) 0.0244(6) Uani 1 1 d . . . . .
C93 C 0.4535(3) 0.8741(2) 0.18521(15) 0.0339(7) Uani 1 1 d . . . . .
H93 H 0.3896 0.8640 0.2203 0.041 Uiso 1 1 calc R . . . .
C46 C 0.5756(3) 1.04526(18) 0.63521(13) 0.0263(6) Uani 1 1 d . . . . .
H46 H 0.4847 1.0476 0.6317 0.032 Uiso 1 1 calc R . . . .
C33 C 0.2708(3) 0.9420(2) 0.53742(14) 0.0323(7) Uani 1 1 d . . . . .
H33 H 0.2605 0.9602 0.4925 0.039 Uiso 1 1 calc R . . . .
C3 C 0.4250(3) 0.6491(2) 0.86144(14) 0.0331(7) Uani 1 1 d . . . . .
H3A H 0.3402 0.6697 0.8831 0.040 Uiso 1 1 calc R . . . .
H3B H 0.4804 0.6205 0.8958 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1778(3) 0.91548(19) 0.64714(14) 0.0292(7) Uani 1 1 d . . . . .
H35 H 0.1039 0.9143 0.6776 0.035 Uiso 1 1 calc R . . . .
C43 C 0.8392(3) 1.0410(2) 0.64568(15) 0.0334(7) Uani 1 1 d . . . . .
H43 H 0.9299 1.0393 0.6496 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5140(3) 0.37291(19) 0.66892(14) 0.0341(7) Uani 1 1 d . . . . .
H13 H 0.4560 0.3302 0.6622 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8319(3) 0.81369(19) 0.54558(13) 0.0263(6) Uani 1 1 d . . . . .
C31 C 0.4101(2) 0.89267(17) 0.62462(12) 0.0199(6) Uani 1 1 d . . . . .
C71 C 1.0018(3) 0.54158(18) 0.12661(12) 0.0248(6) Uani 1 1 d . . . . .
C91 C 0.6784(2) 0.87976(17) 0.14639(13) 0.0234(6) Uani 1 1 d . . . . .
C21 C 0.3875(3) 0.64879(18) 0.59465(13) 0.0238(6) Uani 1 1 d . . . . .
C72 C 0.9584(3) 0.46392(19) 0.10856(13) 0.0298(7) Uani 1 1 d . . . . .
H72 H 0.8726 0.4647 0.0955 0.036 Uiso 1 1 calc R . . . .
C42 C 0.7798(3) 0.96253(19) 0.64993(14) 0.0284(6) Uani 1 1 d . . . . .
H42 H 0.8305 0.9072 0.6564 0.034 Uiso 1 1 calc R . . . .
C65 C 0.7813(3) 0.83523(19) 0.35452(13) 0.0320(7) Uani 1 1 d . . . . .
H65A H 0.6945 0.8154 0.3501 0.038 Uiso 1 1 calc R . . . .
H65B H 0.7724 0.8790 0.3879 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6029(3) 0.85544(19) 0.84265(13) 0.0312(7) Uani 1 1 d . . . . .
H5A H 0.6080 0.9025 0.8726 0.037 Uiso 1 1 calc R . . . .
H5B H 0.6914 0.8265 0.8339 0.037 Uiso 1 1 calc R . . . .
C81 C 0.7459(3) 0.62822(17) 0.10533(13) 0.0239(6) Uani 1 1 d . . . . .
C61 C 0.8363(3) 0.56245(18) 0.25162(13) 0.0286(7) Uani 1 1 d . . . . .
H61A H 0.8396 0.5160 0.2204 0.034 Uiso 1 1 calc R . . . .
H61B H 0.7468 0.5701 0.2722 0.034 Uiso 1 1 calc R . . . .
C94 C 0.4165(3) 0.8988(2) 0.12261(17) 0.0405(8) Uani 1 1 d . . . . .
H94 H 0.3272 0.9053 0.1146 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5519(3) 0.89693(18) 0.77917(13) 0.0292(7) Uani 1 1 d . . . . .
H6A H 0.4624 0.9244 0.7876 0.035 Uiso 1 1 calc R . . . .
H6B H 0.6068 0.9444 0.7601 0.035 Uiso 1 1 calc R . . . .
C73 C 1.0385(3) 0.3854(2) 0.10926(15) 0.0387(8) Uani 1 1 d . . . . .
H73 H 1.0072 0.3331 0.0964 0.046 Uiso 1 1 calc R . . . .
C101 C 0.8989(3) 0.97413(18) 0.16537(13) 0.0246(6) Uani 1 1 d . . . . .
C16 C 0.6829(3) 0.49738(19) 0.68755(14) 0.0312(7) Uani 1 1 d . . . . .
H16 H 0.7421 0.5394 0.6941 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6095(3) 0.75321(19) 0.50973(14) 0.0276(6) Uani 1 1 d . . . . .
C106 C 0.8216(3) 1.05062(19) 0.14793(14) 0.0318(7) Uani 1 1 d . . . . .
H106 H 0.7387 1.0459 0.1328 0.038 Uiso 1 1 calc R . . . .
C26 C 0.4054(3) 0.60846(19) 0.53586(13) 0.0301(7) Uani 1 1 d . . . . .
H26 H 0.4883 0.5809 0.5228 0.036 Uiso 1 1 calc R . . . .
C66 C 0.8326(3) 0.87862(19) 0.28979(13) 0.0303(7) Uani 1 1 d . . . . .
H66A H 0.7692 0.9278 0.2750 0.036 Uiso 1 1 calc R . . . .
H66B H 0.9143 0.9047 0.2959 0.036 Uiso 1 1 calc R . . . .
C96 C 0.6400(3) 0.90616(19) 0.08375(14) 0.0318(7) Uani 1 1 d . . . . .
H96 H 0.7032 0.9190 0.0489 0.038 Uiso 1 1 calc R . . . .
C32 C 0.3933(3) 0.91766(18) 0.55841(13) 0.0262(6) Uani 1 1 d . . . . .
H32 H 0.4667 0.9179 0.5276 0.031 Uiso 1 1 calc R . . . .
C34 C 0.1631(3) 0.9399(2) 0.58192(15) 0.0342(7) Uani 1 1 d . . . . .
H34 H 0.0789 0.9555 0.5673 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8122(3) 0.71823(19) 0.67236(14) 0.0285(6) Uani 1 1 d . . . . .
C105 C 0.8635(3) 1.1345(2) 0.15219(16) 0.0433(8) Uani 1 1 d . . . . .
H105 H 0.8094 1.1865 0.1397 0.052 Uiso 1 1 calc R . . . .
C15 C 0.7146(3) 0.4074(2) 0.70406(15) 0.0375(8) Uani 1 1 d . . . . .
H15 H 0.7953 0.3884 0.7217 0.045 Uiso 1 1 calc R . . . .
C63 C 0.9157(3) 0.6011(2) 0.35459(14) 0.0371(7) Uani 1 1 d . . . . .
H63A H 0.8443 0.5863 0.3876 0.044 Uiso 1 1 calc R . . . .
H63B H 0.9967 0.5967 0.3774 0.044 Uiso 1 1 calc R . . . .
C74 C 1.1630(3) 0.3823(2) 0.12843(15) 0.0403(8) Uani 1 1 d . . . . .
H74 H 1.2172 0.3281 0.1293 0.048 Uiso 1 1 calc R . . . .
C64 C 0.8723(3) 0.7563(2) 0.37611(13) 0.0332(7) Uani 1 1 d . . . . .
H64A H 0.9573 0.7767 0.3835 0.040 Uiso 1 1 calc R . . . .
H64B H 0.8365 0.7269 0.4179 0.040 Uiso 1 1 calc R . . . .
C10 C 0.8050(3) 0.6273(2) 0.55930(14) 0.0286(6) Uani 1 1 d . . . . .
C69 C 0.8772(3) 0.79311(19) 0.00577(14) 0.0303(7) Uani 1 1 d . . . . .
C62 C 0.9293(3) 0.53384(19) 0.30353(14) 0.0337(7) Uani 1 1 d . . . . .
H62A H 1.0193 0.5294 0.2833 0.040 Uiso 1 1 calc R . . . .
H62B H 0.9107 0.4744 0.3246 0.040 Uiso 1 1 calc R . . . .
C104 C 0.9830(3) 1.1423(2) 0.17440(16) 0.0452(9) Uani 1 1 d . . . . .
H104 H 1.0108 1.1996 0.1781 0.054 Uiso 1 1 calc R . . . .
C95 C 0.5089(3) 0.9138(2) 0.07196(16) 0.0395(8) Uani 1 1 d . . . . .
H95 H 0.4834 0.9296 0.0288 0.047 Uiso 1 1 calc R . . . .
C102 C 1.0214(3) 0.9836(2) 0.18634(14) 0.0332(7) Uani 1 1 d . . . . .
H102 H 1.0773 0.9320 0.1974 0.040 Uiso 1 1 calc R . . . .
C83 C 0.5120(3) 0.6429(2) 0.11840(17) 0.0408(8) Uani 1 1 d . . . . .
H83 H 0.4342 0.6593 0.1437 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3041(3) 0.6082(2) 0.49635(16) 0.0428(8) Uani 1 1 d . . . . .
H25 H 0.3176 0.5796 0.4568 0.051 Uiso 1 1 calc R . . . .
C85 C 0.6186(3) 0.5883(2) 0.02141(15) 0.0399(8) Uani 1 1 d . . . . .
H85 H 0.6144 0.5657 -0.0199 0.048 Uiso 1 1 calc R . . . .
C86 C 0.7377(3) 0.59813(19) 0.04395(14) 0.0310(7) Uani 1 1 d . . . . .
H86 H 0.8148 0.5842 0.0173 0.037 Uiso 1 1 calc R . . . .
C76 C 1.1287(3) 0.5374(2) 0.14478(14) 0.0338(7) Uani 1 1 d . . . . .
H76 H 1.1615 0.5899 0.1564 0.041 Uiso 1 1 calc R . . . .
C22 C 0.2657(3) 0.69049(19) 0.61149(15) 0.0339(7) Uani 1 1 d . . . . .
H22 H 0.2511 0.7191 0.6510 0.041 Uiso 1 1 calc R . . . .
C24 C 0.1845(3) 0.6487(2) 0.51380(18) 0.0492(9) Uani 1 1 d . . . . .
H24 H 0.1151 0.6479 0.4866 0.059 Uiso 1 1 calc R . . . .
C103 C 1.0620(3) 1.0667(2) 0.19118(15) 0.0405(8) Uani 1 1 d . . . . .
H103 H 1.1448 1.0719 0.2062 0.049 Uiso 1 1 calc R . . . .
C70 C 1.1269(3) 0.7048(2) 0.02390(14) 0.0349(7) Uani 1 1 d . . . . .
C75 C 1.2079(3) 0.4587(2) 0.14628(15) 0.0412(8) Uani 1 1 d . . . . .
H75 H 1.2936 0.4573 0.1596 0.049 Uiso 1 1 calc R . . . .
C1 C 0.3580(3) 0.6234(2) 0.75278(14) 0.0396(8) Uani 1 1 d . . . . .
H1A H 0.2767 0.6611 0.7623 0.048 Uiso 1 1 calc R . . . .
H1B H 0.3390 0.5775 0.7244 0.048 Uiso 1 1 calc R . . . .
C68 C 1.0842(3) 0.8908(2) 0.04055(14) 0.0326(7) Uani 1 1 d . . . . .
C84 C 0.5060(3) 0.6113(2) 0.05848(17) 0.0435(8) Uani 1 1 d . . . . .
H84 H 0.4243 0.6052 0.0425 0.052 Uiso 1 1 calc R . . . .
C23 C 0.1652(3) 0.6905(2) 0.57078(18) 0.0463(9) Uani 1 1 d . . . . .
H23 H 0.0826 0.7196 0.5825 0.056 Uiso 1 1 calc R . . . .
B1 B 0.5028(3) 0.7435(2) 0.75895(15) 0.0214(7) Uani 1 1 d . . . . .
C67 C 1.1272(3) 0.76698(18) 0.15043(14) 0.0274(6) Uani 1 1 d . . . . .
B2 B 0.8762(3) 0.7197(2) 0.25879(15) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.4046(3) 0.5804(2) 0.81363(16) 0.0461(9) Uani 1 1 d . . . . .
H2A H 0.4876 0.5445 0.8041 0.055 Uiso 1 1 calc R . . . .
H2B H 0.3410 0.5395 0.8343 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.4887(7) . ?
Mo1 P2 2.4946(8) . ?
Mo1 C8 2.002(3) . ?
Mo1 C9 2.026(3) . ?
Mo1 C7 2.040(3) . ?
Mo1 C10 2.007(3) . ?
Mo2 P3 2.4654(7) . ?
Mo2 P4 2.4904(8) . ?
Mo2 C69 2.061(3) . ?
Mo2 C70 2.000(3) . ?
Mo2 C68 2.020(3) . ?
Mo2 C67 2.014(3) . ?
P1 N1 1.690(2) . ?
P1 C11 1.843(3) . ?
P1 C21 1.833(3) . ?
P2 N2 1.704(2) . ?
P2 C41 1.838(3) . ?
P2 C31 1.833(3) . ?
P3 N4 1.690(2) . ?
P3 C71 1.843(3) . ?
P3 C81 1.831(3) . ?
P4 N5 1.705(2) . ?
P4 C91 1.840(3) . ?
P4 C101 1.840(3) . ?
O2 C8 1.148(3) . ?
N3 C4 1.463(3) . ?
N3 C3 1.468(3) . ?
N3 B1 1.415(4) . ?
O3 C9 1.144(3) . ?
O5 C67 1.147(3) . ?
N2 C6 1.489(3) . ?
N2 B1 1.462(4) . ?
N4 C61 1.496(3) . ?
N4 B2 1.460(4) . ?
N6 C63 1.463(4) . ?
N6 C64 1.461(4) . ?
N6 B2 1.419(4) . ?
O7 C69 1.134(3) . ?
O4 C10 1.142(3) . ?
N5 C66 1.489(3) . ?
N5 B2 1.462(4) . ?
N1 C1 1.494(3) . ?
N1 B1 1.471(4) . ?
O6 C68 1.143(3) . ?
O1 C7 1.142(3) . ?
O8 C70 1.148(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.376(4) . ?
C45 C46 1.384(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(4) . ?
C92 C91 1.389(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(4) . ?
C36 C31 1.389(4) . ?
C41 C46 1.389(4) . ?
C41 C42 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(4) . ?
C12 C13 1.392(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.372(4) . ?
C14 C15 1.378(4) . ?
C82 H82 0.9500 . ?
C82 C81 1.393(4) . ?
C82 C83 1.391(4) . ?
C11 C16 1.391(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.381(4) . ?
C46 H46 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.384(4) . ?
C33 C34 1.385(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.535(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.374(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.380(4) . ?
C13 H13 0.9500 . ?
C31 C32 1.398(4) . ?
C71 C72 1.388(4) . ?
C71 C76 1.393(4) . ?
C91 C96 1.391(4) . ?
C21 C26 1.395(4) . ?
C21 C22 1.391(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(4) . ?
C42 H42 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.507(4) . ?
C65 C64 1.509(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.509(4) . ?
C81 C86 1.391(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.505(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.374(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C73 H73 0.9500 . ?
C73 C74 1.378(4) . ?
C101 C106 1.381(4) . ?
C101 C102 1.400(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(4) . ?
C106 H106 0.9500 . ?
C106 C105 1.391(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C96 H96 0.9500 . ?
C96 C95 1.395(4) . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
C105 H105 0.9500 . ?
C105 C104 1.376(5) . ?
C15 H15 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.517(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C104 H104 0.9500 . ?
C104 C103 1.377(5) . ?
C95 H95 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.377(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.370(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.381(4) . ?
C85 C84 1.376(5) . ?
C86 H86 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.373(5) . ?
C103 H103 0.9500 . ?
C75 H75 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.453(4) . ?
C84 H84 0.9500 . ?
C23 H23 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
P1 Mo1 P2 81.46(2) . . ?
C8 Mo1 P1 173.61(8) . . ?
C8 Mo1 P2 95.67(8) . . ?
C8 Mo1 C9 85.77(11) . . ?
C8 Mo1 C7 90.09(11) . . ?
C8 Mo1 C10 90.37(11) . . ?
C9 Mo1 P1 88.85(8) . . ?
C9 Mo1 P2 96.26(8) . . ?
C9 Mo1 C7 175.19(11) . . ?
C7 Mo1 P1 95.43(8) . . ?
C7 Mo1 P2 86.58(8) . . ?
C10 Mo1 P1 93.03(8) . . ?
C10 Mo1 P2 172.02(8) . . ?
C10 Mo1 C9 89.37(12) . . ?
C10 Mo1 C7 88.21(12) . . ?
P3 Mo2 P4 83.28(2) . . ?
C69 Mo2 P3 92.26(8) . . ?
C69 Mo2 P4 95.85(8) . . ?
C70 Mo2 P3 91.99(9) . . ?
C70 Mo2 P4 173.50(9) . . ?
C70 Mo2 C69 88.77(12) . . ?
C70 Mo2 C68 90.51(13) . . ?
C70 Mo2 C67 90.33(12) . . ?
C68 Mo2 P3 176.50(9) . . ?
C68 Mo2 P4 94.04(9) . . ?
C68 Mo2 C69 90.25(11) . . ?
C67 Mo2 P3 88.27(7) . . ?
C67 Mo2 P4 85.10(8) . . ?
C67 Mo2 C69 178.96(11) . . ?
C67 Mo2 C68 89.26(11) . . ?
N1 P1 Mo1 115.93(8) . . ?
N1 P1 C11 103.76(11) . . ?
N1 P1 C21 104.36(12) . . ?
C11 P1 Mo1 116.26(9) . . ?
C21 P1 Mo1 113.96(8) . . ?
C21 P1 C11 100.71(12) . . ?
N2 P2 Mo1 110.89(8) . . ?
N2 P2 C41 103.65(11) . . ?
N2 P2 C31 105.09(11) . . ?
C41 P2 Mo1 115.50(9) . . ?
C31 P2 Mo1 118.66(9) . . ?
C31 P2 C41 101.43(12) . . ?
N4 P3 Mo2 115.14(8) . . ?
N4 P3 C71 101.81(11) . . ?
N4 P3 C81 103.62(11) . . ?
C71 P3 Mo2 114.80(9) . . ?
C81 P3 Mo2 115.56(8) . . ?
C81 P3 C71 104.21(13) . . ?
N5 P4 Mo2 113.72(8) . . ?
N5 P4 C91 104.57(11) . . ?
N5 P4 C101 102.38(11) . . ?
C91 P4 Mo2 119.82(9) . . ?
C91 P4 C101 103.02(12) . . ?
C101 P4 Mo2 111.43(9) . . ?
C4 N3 C3 110.9(2) . . ?
B1 N3 C4 124.5(2) . . ?
B1 N3 C3 124.4(2) . . ?
C6 N2 P2 119.92(16) . . ?
B1 N2 P2 122.50(18) . . ?
B1 N2 C6 115.8(2) . . ?
C61 N4 P3 116.13(18) . . ?
B2 N4 P3 130.41(18) . . ?
B2 N4 C61 113.5(2) . . ?
C64 N6 C63 111.8(2) . . ?
B2 N6 C63 126.1(2) . . ?
B2 N6 C64 122.0(2) . . ?
C66 N5 P4 115.75(17) . . ?
B2 N5 P4 125.89(18) . . ?
B2 N5 C66 118.3(2) . . ?
C1 N1 P1 116.84(19) . . ?
B1 N1 P1 128.07(18) . . ?
B1 N1 C1 113.6(2) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C93 C92 H92 119.6 . . ?
C93 C92 C91 120.7(3) . . ?
C91 C92 H92 119.6 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 C5 110.9(2) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C31 C36 C35 120.8(3) . . ?
C46 C41 P2 123.10(19) . . ?
C46 C41 C42 117.8(2) . . ?
C42 C41 P2 119.0(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C45 C44 H44 120.3 . . ?
C45 C44 C43 119.4(3) . . ?
C43 C44 H44 120.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C83 C82 C81 120.2(3) . . ?
C12 C11 P1 123.4(2) . . ?
C16 C11 P1 118.5(2) . . ?
C16 C11 C12 118.0(3) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.1(3) . . ?
C94 C93 H93 120.0 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N3 C3 C2 111.6(2) . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
O2 C8 Mo1 177.4(2) . . ?
C36 C31 P2 122.2(2) . . ?
C36 C31 C32 118.5(2) . . ?
C32 C31 P2 119.25(19) . . ?
C72 C71 P3 125.4(2) . . ?
C72 C71 C76 117.5(3) . . ?
C76 C71 P3 117.0(2) . . ?
C92 C91 P4 121.8(2) . . ?
C92 C91 C96 118.7(2) . . ?
C96 C91 P4 119.4(2) . . ?
C26 C21 P1 119.1(2) . . ?
C22 C21 P1 122.7(2) . . ?
C22 C21 C26 118.1(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.6 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
C66 C65 C64 110.1(2) . . ?
C64 C65 H65A 109.6 . . ?
C64 C65 H65B 109.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.6(2) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C82 C81 P3 120.1(2) . . ?
C86 C81 P3 121.1(2) . . ?
C86 C81 C82 118.5(3) . . ?
N4 C61 H61A 109.8 . . ?
N4 C61 H61B 109.8 . . ?
N4 C61 C62 109.6(2) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0(3) . . ?
C95 C94 H94 120.0 . . ?
N2 C6 C5 110.0(2) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.7(3) . . ?
C74 C73 H73 119.6 . . ?
C106 C101 P4 123.6(2) . . ?
C106 C101 C102 118.0(3) . . ?
C102 C101 P4 118.4(2) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
O3 C9 Mo1 175.2(2) . . ?
C101 C106 H106 119.5 . . ?
C101 C106 C105 120.9(3) . . ?
C105 C106 H106 119.5 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
N5 C66 C65 112.6(2) . . ?
N5 C66 H66A 109.1 . . ?
N5 C66 H66B 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C91 C96 H96 119.9 . . ?
C91 C96 C95 120.2(3) . . ?
C95 C96 H96 119.9 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
O1 C7 Mo1 176.4(2) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 C106 120.1(3) . . ?
C104 C105 H105 119.9 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N6 C63 H63A 109.1 . . ?
N6 C63 H63B 109.1 . . ?
N6 C63 C62 112.5(2) . . ?
H63A C63 H63B 107.8 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74 120.4 . . ?
N6 C64 C65 110.0(2) . . ?
N6 C64 H64A 109.7 . . ?
N6 C64 H64B 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
O4 C10 Mo1 179.0(3) . . ?
O7 C69 Mo2 177.1(3) . . ?
C61 C62 C63 109.7(2) . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C105 C104 H104 120.1 . . ?
C105 C104 C103 119.7(3) . . ?
C103 C104 H104 120.1 . . ?
C94 C95 C96 120.2(3) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 121.0(3) . . ?
C103 C102 H102 119.5 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.3(3) . . ?
C81 C86 H86 119.7 . . ?
C85 C86 C81 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C71 C76 H76 119.2 . . ?
C75 C76 C71 121.6(3) . . ?
C75 C76 H76 119.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C104 C103 H103 119.9 . . ?
C102 C103 C104 120.3(3) . . ?
C102 C103 H103 119.9 . . ?
O8 C70 Mo2 178.5(3) . . ?
C74 C75 C76 120.1(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 N1 110.3(3) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
O6 C68 Mo2 176.7(3) . . ?
C83 C84 C85 119.9(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
N3 B1 N2 118.5(2) . . ?
N3 B1 N1 118.1(2) . . ?
N2 B1 N1 123.1(2) . . ?
O5 C67 Mo2 179.6(3) . . ?
N4 B2 N5 124.7(2) . . ?
N6 B2 N4 116.3(2) . . ?
N6 B2 N5 118.9(2) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 C3 111.3(3) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dal1865
_database_code_depnum_ccdc_archive 'CCDC 1886638'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;University of Iowa
United States of America
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 B Mo N3 O4 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C36 H35 B Cl2 F3 Mo N3 O7 P2 S'
_chemical_formula_weight         950.32
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   15.0807(15)
_cell_length_b                   14.2045(14)
_cell_length_c                   19.3900(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.030(5)
_cell_angle_gamma                90
_cell_volume                     4011.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0496 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.9371. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6985
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6826
_reflns_number_total             8196
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8196
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+7.9706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H36(0.026) H35(0.032) H32(0.028) H22(0.039) H12(0.031) H34(0.036)
 H26(0.031) H13(0.042) H25(0.044) H33(0.037) H14(0.051) H24(0.054) H23(0.053)
 H15(0.054) H16(0.042) H47A(0.059) H47B(0.059) H3A(0.025) H3B(0.025) H42(0.036)
 H43(0.036) H44(0.036) H45(0.036) H46(0.036) H1A(0.025) H1B(0.025) H2A(0.025)
 H2B(0.025) H3C(0.025) H3D(0.025) H4A(0.025) H4B(0.025) H5A(0.025) H5B(0.025)
 H6A(0.025) H6B(0.025) H42A(0.036) H43A(0.036) H44A(0.036) H45A(0.036)
 H46A(0.036) H1AA(0.025) H1AB(0.025) H2AA(0.025) H2AB(0.025) H3AA(0.025)
 H3AB(0.025) H4AA(0.025) H4AB(0.025) H5AA(0.025) H5AB(0.025) H6AA(0.025)
 H6AB(0.025)
 Fixed X: H36(0.6724) H35(0.7062) H32(0.5765) H22(0.8384) H12(0.9643)
 H34(0.6678) H26(0.8243) H13(1.0675) H25(0.8836) H33(0.6079) H14(1.0217)
 H24(0.9219) H23(0.8984) H15(0.8715) H16(0.7682) H47A(1.2083) H47B(1.2279)
 H3A(0.7544) H3B(0.7818) H42(0.4579) H43(0.3004) H44(0.2034) H45(0.2639)
 H46(0.4215) H1A(0.9297) H1B(0.8949) H2A(0.9588) H2B(0.9132) H3C(0.8075)
 H3D(0.8347) H4A(0.6392) H4B(0.6729) H5A(0.569) H5B(0.5222) H6A(0.648)
 H6B(0.5427) H42A(0.4438) H43A(0.2899) H44A(0.2163) H45A(0.2967) H46A(0.4506)
 H1AA(0.9215) H1AB(0.8832) H2AA(0.9367) H2AB(0.9048) H3AA(0.8141) H3AB(0.7634)
 H4AA(0.6271) H4AB(0.6873) H5AA(0.5568) H5AB(0.6413) H6AA(0.509) H6AB(0.5243)
 Fixed Y: H36(0.3612) H35(0.5172) H32(0.445) H22(0.3371) H12(0.2203)
 H34(0.6374) H26(0.3342) H13(0.1189) H25(0.4867) H33(0.6012) H14(-0.0315)
 H24(0.5636) H23(0.4895) H15(-0.0808) H16(0.0191) H47A(0.302) H47B(0.2322)
 H3A(0.1344) H3B(0.1287) H42(0.4112) H43(0.4232) H44(0.296) H45(0.1569)
 H46(0.145) H1A(0.1632) H1B(0.0601) H2A(0.0411) H2B(0.1358) H3C(-0.0277) H3D(-
 0.0023) H4A(-0.0069) H4B(-0.0057) H5A(0.0995) H5B(0.0793) H6A(0.2292)
 H6B(0.2411) H42A(0.4088) H43A(0.3978) H44A(0.2513) H45A(0.1159) H46A(0.1269)
 H1AA(0.1806) H1AB(0.2015) H2AA(0.0521) H2AB(0.0226) H3AA(-0.0316) H3AB(-
 0.0152) H4AA(0.0096) H4AB(0.0207) H5AA(0.1131) H5AB(0.1841) H6AA(0.1342)
 H6AB(0.2374)
 Fixed Z: H36(0.3448) H35(0.3245) H32(0.5115) H22(0.4651) H12(0.6398)
 H34(0.3924) H26(0.6711) H13(0.7147) H25(0.6858) H33(0.4888) H14(0.7383)
 H24(0.5912) H23(0.4812) H15(0.6865) H16(0.6107) H47A(0.5042) H47B(0.5714)
 H3A(0.3161) H3B(0.3298) H42(0.3597) H43(0.306) H44(0.3104) H45(0.3685)
 H46(0.4223) H1A(0.5058) H1B(0.5188) H2A(0.4261) H2B(0.3876) H3C(0.403)
 H3D(0.3303) H4A(0.3509) H4B(0.2789) H5A(0.2292) H5B(0.2929) H6A(0.2887)
 H6B(0.2906) H42A(0.3669) H43A(0.3022) H44A(0.2866) H45A(0.3356) H46A(0.4003)
 H1AA(0.5045) H1AB(0.4208) H2AA(0.4201) H2AB(0.4896) H3AA(0.3647) H3AB(0.427)
 H4AA(0.3167) H4AB(0.2601) H5AA(0.2187) H5AB(0.2459) H6AA(0.3224) H6AB(0.2941)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.61019(2) 0.19745(2) 0.56232(2) 0.01461(6) Uani 1 1 d . . . . .
P1 P 0.77115(4) 0.20428(5) 0.55482(3) 0.01726(13) Uani 1 1 d D . . . .
P2 P 0.58013(4) 0.26882(4) 0.44213(3) 0.01724(13) Uani 1 1 d D . . . .
S1 S 0.83428(5) 0.27190(5) 0.25569(4) 0.02870(16) Uani 1 1 d . . . . .
Cl2 Cl 1.09156(7) 0.30991(8) 0.55968(8) 0.0770(4) Uani 1 1 d . . . . .
Cl1 Cl 1.13715(8) 0.16077(9) 0.47262(6) 0.0746(3) Uani 1 1 d . . . . .
F3 F 0.97659(13) 0.37933(14) 0.26310(13) 0.0589(6) Uani 1 1 d . . . . .
O1 O 0.59634(14) 0.00218(14) 0.48206(12) 0.0349(5) Uani 1 1 d . . . . .
F1 F 1.00372(15) 0.26078(19) 0.33240(13) 0.0719(7) Uani 1 1 d . . . . .
O3 O 0.62817(16) 0.38505(15) 0.65619(12) 0.0410(5) Uani 1 1 d . . . . .
F2 F 0.98941(17) 0.24039(18) 0.22207(14) 0.0735(7) Uani 1 1 d . . . . .
O2 O 0.39968(13) 0.20165(15) 0.55808(13) 0.0418(6) Uani 1 1 d . . . . .
O4 O 0.64167(16) 0.07351(17) 0.70092(11) 0.0426(6) Uani 1 1 d . . . . .
O6 O 0.82538(19) 0.17102(16) 0.25697(14) 0.0519(7) Uani 1 1 d . . . . .
O5 O 0.81553(17) 0.31693(19) 0.31541(15) 0.0585(7) Uani 1 1 d . . . . .
O7 O 0.79577(18) 0.3120(2) 0.18705(14) 0.0638(8) Uani 1 1 d . . . . .
C31 C 0.61784(16) 0.38751(17) 0.42860(12) 0.0161(5) Uani 1 1 d . . . . .
C9 C 0.62362(18) 0.31993(19) 0.62113(14) 0.0248(6) Uani 1 1 d . . . . .
C36 C 0.65824(17) 0.40973(18) 0.37389(13) 0.0213(5) Uani 1 1 d . . . . .
H36 H 0.6724 0.3612 0.3448 0.026 Uiso 1 1 calc R . . . .
C7 C 0.59909(17) 0.07318(18) 0.51052(13) 0.0203(5) Uani 1 1 d . . . . .
C10 C 0.63269(18) 0.1222(2) 0.65222(14) 0.0249(6) Uani 1 1 d . . . . .
C35 C 0.67792(19) 0.5026(2) 0.36167(14) 0.0267(6) Uani 1 1 d . . . . .
H35 H 0.7062 0.5172 0.3245 0.032 Uiso 1 1 calc R . . . .
C32 C 0.60113(18) 0.45958(18) 0.47232(14) 0.0237(6) Uani 1 1 d . . . . .
H32 H 0.5765 0.4450 0.5115 0.028 Uiso 1 1 calc R . . . .
C22 C 0.84774(19) 0.3670(2) 0.51020(15) 0.0326(7) Uani 1 1 d . . . . .
H22 H 0.8384 0.3371 0.4651 0.039 Uiso 1 1 calc R . . . .
C12 C 0.94498(18) 0.1589(2) 0.64883(14) 0.0259(6) Uani 1 1 d . . . . .
H12 H 0.9643 0.2203 0.6398 0.031 Uiso 1 1 calc R . . . .
C11 C 0.85519(17) 0.13021(19) 0.61697(14) 0.0230(6) Uani 1 1 d . . . . .
C34 C 0.6570(2) 0.57370(19) 0.40270(15) 0.0302(6) Uani 1 1 d . . . . .
H34 H 0.6678 0.6374 0.3924 0.036 Uiso 1 1 calc R . . . .
C26 C 0.83929(18) 0.3654(2) 0.63229(15) 0.0262(6) Uani 1 1 d . . . . .
H26 H 0.8243 0.3342 0.6711 0.031 Uiso 1 1 calc R . . . .
C13 C 1.0065(2) 0.0986(2) 0.69363(16) 0.0348(7) Uani 1 1 d . . . . .
H13 H 1.0675 0.1189 0.7147 0.042 Uiso 1 1 calc R . . . .
C21 C 0.82565(17) 0.31974(18) 0.56631(13) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.47580(18) 0.19955(18) 0.55977(14) 0.0240(6) Uani 1 1 d . . . . .
C25 C 0.8747(2) 0.4559(2) 0.64105(17) 0.0363(7) Uani 1 1 d . . . . .
H25 H 0.8836 0.4867 0.6858 0.044 Uiso 1 1 calc R . . . .
C33 C 0.6202(2) 0.5523(2) 0.45913(15) 0.0307(6) Uani 1 1 d . . . . .
H33 H 0.6079 0.6012 0.4888 0.037 Uiso 1 1 calc R . . . .
C48 C 0.9571(2) 0.2890(2) 0.26826(17) 0.0371(7) Uani 1 1 d . . . . .
C14 C 0.9795(2) 0.0096(2) 0.70767(19) 0.0422(8) Uani 1 1 d . . . . .
H14 H 1.0217 -0.0315 0.7383 0.051 Uiso 1 1 calc R . . . .
C24 C 0.8971(2) 0.5018(2) 0.5848(2) 0.0451(9) Uani 1 1 d . . . . .
H24 H 0.9219 0.5636 0.5912 0.054 Uiso 1 1 calc R . . . .
C23 C 0.8834(2) 0.4577(2) 0.51986(19) 0.0443(9) Uani 1 1 d . . . . .
H23 H 0.8984 0.4895 0.4812 0.053 Uiso 1 1 calc R . . . .
C15 C 0.8905(2) -0.0196(2) 0.6768(2) 0.0450(9) Uani 1 1 d . . . . .
H15 H 0.8715 -0.0808 0.6865 0.054 Uiso 1 1 calc R . . . .
C16 C 0.82899(19) 0.0401(2) 0.63173(18) 0.0349(7) Uani 1 1 d . . . . .
H16 H 0.7682 0.0191 0.6107 0.042 Uiso 1 1 calc R . . . .
C47 C 1.1799(2) 0.2553(3) 0.5297(2) 0.0491(9) Uani 1 1 d . . . . .
H47A H 1.2083 0.3020 0.5042 0.059 Uiso 1 1 calc R . . . .
H47B H 1.2279 0.2322 0.5714 0.059 Uiso 1 1 calc R . . . .
B1 B 0.7149(2) 0.1583(2) 0.40872(15) 0.0212(2) Uani 1 1 d D . . . .
N2 N 0.62671(15) 0.20018(15) 0.38610(10) 0.0212(2) Uani 1 1 d D . . . .
N3 N 0.74123(14) 0.09216(15) 0.35349(10) 0.0212(2) Uani 1 1 d D . . . .
H3A H 0.7544 0.1344 0.3161 0.025 Uiso 0.414(2) 1 calc R . P A 1
H3B H 0.7818 0.1287 0.3298 0.025 Uiso 0.586(2) 1 calc R . P A 2
C41 C 0.4545(2) 0.2770(4) 0.3960(3) 0.0304(4) Uani 0.526(4) 1 d D . P B 1
C42 C 0.4186(3) 0.3596(4) 0.3615(4) 0.0304(4) Uani 0.526(4) 1 d G . P B 1
H42 H 0.4579 0.4112 0.3597 0.036 Uiso 0.526(4) 1 calc R . P B 1
C43 C 0.3250(3) 0.3667(3) 0.3296(3) 0.0304(4) Uani 0.526(4) 1 d G . P B 1
H43 H 0.3004 0.4232 0.3060 0.036 Uiso 0.526(4) 1 calc R . P B 1
C44 C 0.2673(2) 0.2912(3) 0.3322(2) 0.0304(4) Uani 0.526(4) 1 d G . P B 1
H44 H 0.2034 0.2960 0.3104 0.036 Uiso 0.526(4) 1 calc R . P B 1
C45 C 0.3033(2) 0.2085(3) 0.3667(2) 0.0304(4) Uani 0.526(4) 1 d G . P B 1
H45 H 0.2639 0.1569 0.3685 0.036 Uiso 0.526(4) 1 calc R . P B 1
C46 C 0.3969(2) 0.2014(3) 0.3987(2) 0.0304(4) Uani 0.526(4) 1 d G . P B 1
H46 H 0.4215 0.1450 0.4223 0.036 Uiso 0.526(4) 1 calc R . P B 1
N1 N 0.7885(4) 0.1518(4) 0.4769(2) 0.0212(2) Uani 0.414(2) 1 d D . P A 1
C1 C 0.8847(4) 0.1135(5) 0.4849(3) 0.0212(2) Uani 0.414(2) 1 d D . P A 1
H1A H 0.9297 0.1632 0.5058 0.025 Uiso 0.414(2) 1 calc R . P A 1
H1B H 0.8949 0.0601 0.5188 0.025 Uiso 0.414(2) 1 calc R . P A 1
C2 C 0.9029(4) 0.0807(4) 0.4159(3) 0.0212(2) Uani 0.414(2) 1 d D . P A 1
H2A H 0.9588 0.0411 0.4261 0.025 Uiso 0.414(2) 1 calc R . P A 1
H2B H 0.9132 0.1358 0.3876 0.025 Uiso 0.414(2) 1 calc R . P A 1
C3 C 0.8215(4) 0.0246(4) 0.3737(3) 0.0212(2) Uani 0.414(2) 1 d D . P A 1
H3C H 0.8075 -0.0277 0.4030 0.025 Uiso 0.414(2) 1 calc R . P A 1
H3D H 0.8347 -0.0023 0.3303 0.025 Uiso 0.414(2) 1 calc R . P A 1
C4 C 0.6578(4) 0.0345(4) 0.3160(3) 0.0212(2) Uani 0.414(2) 1 d D . P A 1
H4A H 0.6392 -0.0069 0.3509 0.025 Uiso 0.414(2) 1 calc R . P A 1
H4B H 0.6729 -0.0057 0.2789 0.025 Uiso 0.414(2) 1 calc R . P A 1
C5 C 0.5792(4) 0.1013(4) 0.2817(3) 0.0212(2) Uani 0.414(2) 1 d D . P A 1
H5A H 0.5690 0.0995 0.2292 0.025 Uiso 0.414(2) 1 calc R . P A 1
H5B H 0.5222 0.0793 0.2929 0.025 Uiso 0.414(2) 1 calc R . P A 1
C6 C 0.5985(5) 0.2020(4) 0.3075(3) 0.0212(2) Uani 0.414(2) 1 d D . P A 1
H6A H 0.6480 0.2292 0.2887 0.025 Uiso 0.414(2) 1 calc R . P A 1
H6B H 0.5427 0.2411 0.2906 0.025 Uiso 0.414(2) 1 calc R . P A 1
C41A C 0.4616(2) 0.2689(4) 0.3897(3) 0.0304(4) Uani 0.474(4) 1 d D . P B 2
C42A C 0.4139(4) 0.3494(3) 0.3606(4) 0.0304(4) Uani 0.474(4) 1 d G . P B 2
H42A H 0.4438 0.4088 0.3669 0.036 Uiso 0.474(4) 1 calc R . P B 2
C43A C 0.3225(3) 0.3428(3) 0.3221(3) 0.0304(4) Uani 0.474(4) 1 d G . P B 2
H43A H 0.2899 0.3978 0.3022 0.036 Uiso 0.474(4) 1 calc R . P B 2
C44A C 0.2788(2) 0.2558(3) 0.3128(2) 0.0304(4) Uani 0.474(4) 1 d G . P B 2
H44A H 0.2163 0.2513 0.2866 0.036 Uiso 0.474(4) 1 calc R . P B 2
C45A C 0.3265(3) 0.1754(3) 0.3419(3) 0.0304(4) Uani 0.474(4) 1 d G . P B 2
H45A H 0.2967 0.1159 0.3356 0.036 Uiso 0.474(4) 1 calc R . P B 2
C46A C 0.4180(3) 0.1819(4) 0.3804(3) 0.0304(4) Uani 0.474(4) 1 d G . P B 2
H46A H 0.4506 0.1269 0.4003 0.036 Uiso 0.474(4) 1 calc R . P B 2
N1A N 0.7813(3) 0.1784(3) 0.47071(18) 0.0212(2) Uani 0.586(2) 1 d D . P A 2
C1A C 0.8745(3) 0.1621(3) 0.4607(2) 0.0212(2) Uani 0.586(2) 1 d D . P A 2
H1AA H 0.9215 0.1806 0.5045 0.025 Uiso 0.586(2) 1 calc R . P A 2
H1AB H 0.8832 0.2015 0.4208 0.025 Uiso 0.586(2) 1 calc R . P A 2
C2A C 0.8867(3) 0.0583(3) 0.4443(2) 0.0212(2) Uani 0.586(2) 1 d D . P A 2
H2AA H 0.9367 0.0521 0.4201 0.025 Uiso 0.586(2) 1 calc R . P A 2
H2AB H 0.9048 0.0226 0.4896 0.025 Uiso 0.586(2) 1 calc R . P A 2
C3A C 0.7986(3) 0.0162(3) 0.3969(2) 0.0212(2) Uani 0.586(2) 1 d D . P A 2
H3AA H 0.8141 -0.0316 0.3647 0.025 Uiso 0.586(2) 1 calc R . P A 2
H3AB H 0.7634 -0.0152 0.4270 0.025 Uiso 0.586(2) 1 calc R . P A 2
C4A C 0.6634(3) 0.0545(3) 0.2961(2) 0.0212(2) Uani 0.586(2) 1 d D . P A 2
H4AA H 0.6271 0.0096 0.3167 0.025 Uiso 0.586(2) 1 calc R . P A 2
H4AB H 0.6873 0.0207 0.2601 0.025 Uiso 0.586(2) 1 calc R . P A 2
C5A C 0.6033(3) 0.1358(3) 0.2614(2) 0.0212(2) Uani 0.586(2) 1 d D . P A 2
H5AA H 0.5568 0.1131 0.2187 0.025 Uiso 0.586(2) 1 calc R . P A 2
H5AB H 0.6413 0.1841 0.2459 0.025 Uiso 0.586(2) 1 calc R . P A 2
C6A C 0.5558(3) 0.1785(3) 0.3142(2) 0.0212(2) Uani 0.586(2) 1 d D . P A 2
H6AA H 0.5090 0.1342 0.3224 0.025 Uiso 0.586(2) 1 calc R . P A 2
H6AB H 0.5243 0.2374 0.2941 0.025 Uiso 0.586(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.4710(7) . ?
Mo1 P2 2.4731(7) . ?
Mo1 C9 2.061(3) . ?
Mo1 C7 2.016(3) . ?
Mo1 C10 1.998(3) . ?
Mo1 C8 2.015(3) . ?
P1 C11 1.837(3) . ?
P1 C21 1.822(3) . ?
P1 N1 1.763(5) . ?
P1 N1A 1.717(3) . ?
P2 C31 1.820(2) . ?
P2 N2 1.738(2) . ?
P2 C41 1.877(3) . ?
P2 C41A 1.812(3) . ?
S1 O6 1.440(2) . ?
S1 O5 1.414(2) . ?
S1 O7 1.425(3) . ?
S1 C48 1.821(3) . ?
Cl2 C47 1.764(4) . ?
Cl1 C47 1.754(4) . ?
F3 C48 1.326(4) . ?
O1 C7 1.145(3) . ?
F1 C48 1.322(4) . ?
O3 C9 1.139(3) . ?
F2 C48 1.320(4) . ?
O2 C8 1.140(3) . ?
O4 C10 1.149(3) . ?
C31 C36 1.390(3) . ?
C31 C32 1.393(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.372(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.390(4) . ?
C22 C23 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(4) . ?
C12 C13 1.390(4) . ?
C11 C16 1.392(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.401(4) . ?
C26 C25 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(5) . ?
C33 H33 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.373(5) . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
B1 N2 1.419(4) . ?
B1 N3 1.551(3) . ?
B1 N1 1.492(5) . ?
B1 N1A 1.380(4) . ?
N2 C6 1.473(5) . ?
N2 C6A 1.552(4) . ?
N3 H3A 1.0000 . ?
N3 H3B 1.0000 . ?
N3 C3 1.514(5) . ?
N3 C4 1.519(5) . ?
N3 C3A 1.497(4) . ?
N3 C4A 1.491(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
N1 C1 1.521(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.514(6) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.530(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
N1A C1A 1.486(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.530(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.528(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.514(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.520(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?

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
P1 Mo1 P2 82.60(2) . . ?
C9 Mo1 P1 92.43(7) . . ?
C9 Mo1 P2 98.22(8) . . ?
C7 Mo1 P1 87.76(7) . . ?
C7 Mo1 P2 85.31(7) . . ?
C7 Mo1 C9 176.46(10) . . ?
C10 Mo1 P1 97.19(8) . . ?
C10 Mo1 P2 171.83(8) . . ?
C10 Mo1 C9 89.95(11) . . ?
C10 Mo1 C7 86.52(11) . . ?
C10 Mo1 C8 88.37(11) . . ?
C8 Mo1 P1 174.44(8) . . ?
C8 Mo1 P2 91.91(8) . . ?
C8 Mo1 C9 87.42(10) . . ?
C8 Mo1 C7 92.73(10) . . ?
C11 P1 Mo1 117.40(9) . . ?
C21 P1 Mo1 116.55(9) . . ?
C21 P1 C11 102.87(12) . . ?
N1 P1 Mo1 113.56(17) . . ?
N1 P1 C11 95.14(18) . . ?
N1 P1 C21 108.8(2) . . ?
N1A P1 Mo1 112.26(13) . . ?
N1A P1 C11 106.51(15) . . ?
N1A P1 C21 99.21(16) . . ?
C31 P2 Mo1 121.86(8) . . ?
C31 P2 C41 100.88(18) . . ?
N2 P2 Mo1 110.74(7) . . ?
N2 P2 C31 103.74(11) . . ?
N2 P2 C41 105.0(2) . . ?
N2 P2 C41A 98.6(2) . . ?
C41 P2 Mo1 112.94(18) . . ?
C41A P2 Mo1 116.2(2) . . ?
C41A P2 C31 102.6(2) . . ?
O6 S1 C48 103.10(15) . . ?
O5 S1 O6 113.36(16) . . ?
O5 S1 O7 117.66(19) . . ?
O5 S1 C48 104.03(15) . . ?
O7 S1 O6 113.36(17) . . ?
O7 S1 C48 103.04(15) . . ?
C36 C31 P2 122.39(19) . . ?
C36 C31 C32 118.8(2) . . ?
C32 C31 P2 118.71(19) . . ?
O3 C9 Mo1 175.9(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
O1 C7 Mo1 177.4(2) . . ?
O4 C10 Mo1 174.8(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C34 C35 H35 119.7 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C12 C11 P1 123.2(2) . . ?
C16 C11 P1 118.5(2) . . ?
C16 C11 C12 118.2(3) . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C21 120.1(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C22 C21 P1 122.1(2) . . ?
C22 C21 C26 118.9(3) . . ?
C26 C21 P1 118.9(2) . . ?
O2 C8 Mo1 179.3(3) . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
F3 C48 S1 110.9(2) . . ?
F1 C48 S1 111.1(2) . . ?
F1 C48 F3 106.9(3) . . ?
F2 C48 S1 112.4(2) . . ?
F2 C48 F3 109.1(3) . . ?
F2 C48 F1 106.2(3) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
Cl2 C47 H47A 109.4 . . ?
Cl2 C47 H47B 109.4 . . ?
Cl1 C47 Cl2 111.07(19) . . ?
Cl1 C47 H47A 109.4 . . ?
Cl1 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
N2 B1 N3 115.3(2) . . ?
N2 B1 N1 136.2(3) . . ?
N1 B1 N3 108.1(3) . . ?
N1A B1 N2 126.3(3) . . ?
N1A B1 N3 118.0(3) . . ?
B1 N2 P2 122.72(17) . . ?
B1 N2 C6 108.9(3) . . ?
B1 N2 C6A 124.5(2) . . ?
C6 N2 P2 125.6(3) . . ?
C6A N2 P2 112.2(2) . . ?
B1 N3 H3A 105.8 . . ?
B1 N3 H3B 107.4 . . ?
C3 N3 B1 122.4(3) . . ?
C3 N3 H3A 105.8 . . ?
C3 N3 C4 106.8(3) . . ?
C4 N3 B1 109.2(3) . . ?
C4 N3 H3A 105.8 . . ?
C3A N3 B1 105.2(2) . . ?
C3A N3 H3B 107.4 . . ?
C4A N3 B1 116.1(3) . . ?
C4A N3 H3B 107.4 . . ?
C4A N3 C3A 112.9(3) . . ?
C42 C41 P2 120.1(3) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P2 119.9(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
B1 N1 P1 119.5(3) . . ?
B1 N1 C1 125.6(4) . . ?
C1 N1 P1 114.5(3) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 N1 114.1(5) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C1 C2 C3 109.5(5) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
N3 C3 H3C 110.4 . . ?
N3 C3 H3D 110.4 . . ?
C2 C3 N3 106.7(4) . . ?
C2 C3 H3C 110.4 . . ?
C2 C3 H3D 110.4 . . ?
H3C C3 H3D 108.6 . . ?
N3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
N3 C4 C5 109.0(4) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.3(5) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N2 C6 C5 107.7(4) . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C42A C41A P2 124.1(3) . . ?
C42A C41A C46A 120.0 . . ?
C46A C41A P2 115.9(3) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
B1 N1A P1 130.4(3) . . ?
B1 N1A C1A 110.5(3) . . ?
C1A N1A P1 118.6(3) . . ?
N1A C1A H1AA 109.6 . . ?
N1A C1A H1AB 109.6 . . ?
N1A C1A C2A 110.2(3) . . ?
H1AA C1A H1AB 108.1 . . ?
C2A C1A H1AA 109.6 . . ?
C2A C1A H1AB 109.6 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 111.7(4) . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
N3 C3A C2A 110.0(3) . . ?
N3 C3A H3AA 109.7 . . ?
N3 C3A H3AB 109.7 . . ?
C2A C3A H3AA 109.7 . . ?
C2A C3A H3AB 109.7 . . ?
H3AA C3A H3AB 108.2 . . ?
N3 C4A H4AA 109.9 . . ?
N3 C4A H4AB 109.9 . . ?
N3 C4A C5A 108.8(3) . . ?
H4AA C4A H4AB 108.3 . . ?
C5A C4A H4AA 109.9 . . ?
C5A C4A H4AB 109.9 . . ?
C4A C5A H5AA 109.7 . . ?
C4A C5A H5AB 109.7 . . ?
C4A C5A C6A 109.7(4) . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A H5AA 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
N2 C6A H6AA 109.6 . . ?
N2 C6A H6AB 109.6 . . ?
C5A C6A N2 110.5(3) . . ?
C5A C6A H6AA 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dal1875
_database_code_depnum_ccdc_archive 'CCDC 1886637'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;University of Iowa
United States of America
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 B F Mo N3 O4 P2, C H2 Cl2, B F4'
_chemical_formula_sum            'C35 H36 B2 Cl2 F5 Mo N3 O4 P2'
_chemical_formula_weight         908.07
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.655(2)
_cell_length_b                   11.0271(11)
_cell_length_c                   17.7885(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.133(5)
_cell_angle_gamma                90
_cell_volume                     3871.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7142
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.86
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0624 before and 0.0552 after correction. The Ratio of minimum to maximum transmission is 0.8962. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6680
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         1.032
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             7909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.361
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+21.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.048) H32(0.051) H16(0.041) H36(0.049) H26(0.061) H15(0.056)
 H33(0.063) H45(0.06) H35(0.061) H46(0.051) H34(0.061) H12(0.058) H6A(0.059)
 H6B(0.059) H44(0.067) H13(0.073) H24(0.083) H14(0.065) H43(0.072) H25(0.082)
 H22(0.065) H42(0.061) H23(0.08) H5A(0.084) H5B(0.084) H2A(0.084) H2B(0.084)
 H51A(0.094) H51B(0.094) H3A(0.085) H3B(0.085) H4A(0.087) H4B(0.087) H1A(0.079)
 H1B(0.079)
 Fixed X: H2(0.2143) H32(0.4487) H16(0.3184) H36(0.2509) H3(0.1116)
 H26(0.1974) H15(0.383) H33(0.4787) H45(0.4671) H35(0.2815) H46(0.3968)
 H34(0.3943) H12(0.2783) H6A(0.2739) H6B(0.2704) H44(0.4893) H13(0.3418)
 H24(0.0426) H14(0.3932) H43(0.4549) H25(0.1111) H22(0.1407) H42(0.3845)
 H23(0.0556) H5A(0.1546) H5B(0.1842) H2A(0.0563) H2B(0.0639) H51A(0.0588)
 H51B(0.0678) H3A(0.0487) H3B(0.1158) H4A(0.1635) H4B(0.0946) H1A(0.1465)
 H1B(0.175)
 Fixed Y: H2(0.4609) H32(0.5354) H16(-0.0813) H36(0.595) H3(0.4148) H26(-
 0.1257) H15(-0.2177) H33(0.6982) H45(0.5831) H35(0.7596) H46(0.5943)
 H34(0.8115) H12(0.1026) H6A(0.5573) H6B(0.6292) H44(0.398) H13(-0.0386) H24(-
 0.1258) H14(-0.1987) H43(0.2216) H25(-0.2301) H22(0.1847) H42(0.2286)
 H23(0.0826) H5A(0.6206) H5B(0.6895) H2A(0.1462) H2B(0.2127) H51A(0.7028)
 H51B(0.5589) H3A(0.3555) H3B(0.3063) H4A(0.5189) H4B(0.5595) H1A(0.0608)
 H1B(0.1333)
 Fixed Z: H2(0.5012) H32(0.5441) H16(0.5088) H36(0.4286) H3(0.5345)
 H26(0.4975) H15(0.5998) H33(0.4762) H45(0.7852) H35(0.3646) H46(0.6564)
 H34(0.3867) H12(0.6854) H6A(0.6528) H6B(0.5735) H44(0.8483) H13(0.7751)
 H24(0.2949) H14(0.7317) H43(0.7794) H25(0.4044) H22(0.3759) H42(0.6513)
 H23(0.2838) H5A(0.5365) H5B(0.6184) H2A(0.6016) H2B(0.5245) H51A(0.2099)
 H51B(0.2098) H3A(0.6168) H3B(0.6802) H4A(0.687) H4B(0.6226) H1A(0.57)
 H1B(0.651)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.32146(3) 0.23797(4) 0.45027(3) 0.02944(17) Uani 1 1 d . . . . .
P1 P 0.24323(8) 0.13222(13) 0.51332(9) 0.0309(4) Uani 1 1 d . . . . .
P2 P 0.32677(9) 0.41092(15) 0.53873(10) 0.0344(4) Uani 1 1 d . . . . .
Cl2 Cl 0.06066(12) 0.6373(2) 0.09075(14) 0.0725(6) Uani 1 1 d . . . . .
Cl1 Cl 0.16813(14) 0.6525(3) 0.23674(16) 0.0905(8) Uani 1 1 d . . . . .
O1 O 0.4526(3) 0.1015(5) 0.5551(3) 0.0553(13) Uani 1 1 d . . . . .
O4 O 0.3045(3) 0.0170(4) 0.3329(3) 0.0500(12) Uani 1 1 d . . . . .
F3 F 0.0468(3) 0.5688(5) 0.3468(3) 0.0801(15) Uani 1 1 d . . . . .
O2 O 0.4248(3) 0.3807(4) 0.3842(3) 0.0509(12) Uani 1 1 d . . . . .
F1 F 0.2435(2) 0.3418(4) 0.6790(2) 0.0610(12) Uani 1 1 d . . . . .
O3 O 0.2111(3) 0.3631(5) 0.3101(3) 0.0576(14) Uani 1 1 d . . . . .
C31 C 0.3468(3) 0.5501(5) 0.4940(4) 0.0327(13) Uani 1 1 d . . . . .
N1 N 0.1979(3) 0.2140(5) 0.5592(3) 0.0414(13) Uani 1 1 d . . . . .
C7 C 0.4042(4) 0.1503(6) 0.5211(4) 0.0380(15) Uani 1 1 d . . . . .
F2 F 0.1370(3) 0.4633(6) 0.4164(3) 0.0960(19) Uani 1 1 d . . . . .
N2 N 0.2468(3) 0.4490(5) 0.5548(3) 0.0401(13) Uani 1 1 d . . . . .
H2 H 0.2143 0.4609 0.5012 0.048 Uiso 1 1 calc R . . . .
F4 F 0.0550(3) 0.3756(5) 0.3217(4) 0.112(2) Uani 1 1 d . . . . .
C32 C 0.4145(3) 0.5806(6) 0.5074(4) 0.0421(16) Uani 1 1 d . . . . .
H32 H 0.4487 0.5354 0.5441 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2892(3) 0.0224(5) 0.5865(3) 0.0325(13) Uani 1 1 d . . . . .
F5 F 0.0370(3) 0.4321(7) 0.4348(4) 0.117(2) Uani 1 1 d . . . . .
C21 C 0.1785(3) 0.0391(6) 0.4444(4) 0.0341(14) Uani 1 1 d . . . . .
C16 C 0.3221(3) -0.0717(5) 0.5630(4) 0.0339(14) Uani 1 1 d . . . . .
H16 H 0.3184 -0.0813 0.5088 0.041 Uiso 1 1 calc R . . . .
C36 C 0.2973(4) 0.6164(6) 0.4394(4) 0.0412(15) Uani 1 1 d . . . . .
H36 H 0.2509 0.5950 0.4286 0.049 Uiso 1 1 calc R . . . .
C8 C 0.3868(4) 0.3254(6) 0.4066(4) 0.0398(15) Uani 1 1 d . . . . .
N3 N 0.1355(3) 0.4035(6) 0.5918(5) 0.0606(18) Uani 1 1 d . . . . .
H3 H 0.1116 0.4148 0.5345 0.23(8) Uiso 1 1 calc R . . . .
C26 C 0.1689(4) -0.0837(7) 0.4534(4) 0.0510(18) Uani 1 1 d . . . . .
H26 H 0.1974 -0.1257 0.4975 0.061 Uiso 1 1 calc R . . . .
C15 C 0.3608(4) -0.1529(6) 0.6173(4) 0.0469(17) Uani 1 1 d . . . . .
H15 H 0.3830 -0.2177 0.5998 0.056 Uiso 1 1 calc R . . . .
C33 C 0.4324(4) 0.6779(6) 0.4671(5) 0.0526(19) Uani 1 1 d . . . . .
H33 H 0.4787 0.6982 0.4762 0.063 Uiso 1 1 calc R . . . .
C10 C 0.3119(3) 0.0971(6) 0.3749(4) 0.0348(14) Uani 1 1 d . . . . .
C41 C 0.3819(3) 0.4129(5) 0.6388(4) 0.0361(14) Uani 1 1 d . . . . .
C45 C 0.4489(4) 0.5109(7) 0.7579(4) 0.0499(18) Uani 1 1 d . . . . .
H45 H 0.4671 0.5831 0.7852 0.060 Uiso 1 1 calc R . . . .
C35 C 0.3157(4) 0.7137(6) 0.4008(4) 0.0509(19) Uani 1 1 d . . . . .
H35 H 0.2815 0.7596 0.3646 0.061 Uiso 1 1 calc R . . . .
C46 C 0.4076(3) 0.5174(6) 0.6809(4) 0.0427(16) Uani 1 1 d . . . . .
H46 H 0.3968 0.5943 0.6564 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3824(4) 0.7449(6) 0.4138(4) 0.0512(18) Uani 1 1 d . . . . .
H34 H 0.3943 0.8115 0.3867 0.061 Uiso 1 1 calc R . . . .
C12 C 0.2985(4) 0.0358(6) 0.6670(4) 0.0487(18) Uani 1 1 d . . . . .
H12 H 0.2783 0.1026 0.6854 0.058 Uiso 1 1 calc R . . . .
C9 C 0.2471(4) 0.3195(6) 0.3640(4) 0.0401(15) Uani 1 1 d . . . . .
C6 C 0.2475(4) 0.5672(6) 0.5968(5) 0.0494(18) Uani 1 1 d . . . . .
H6A H 0.2739 0.5573 0.6528 0.059 Uiso 1 1 calc R . . . .
H6B H 0.2704 0.6292 0.5735 0.059 Uiso 1 1 calc R . . . .
C44 C 0.4636(4) 0.4014(7) 0.7944(4) 0.056(2) Uani 1 1 d . . . . .
H44 H 0.4893 0.3980 0.8483 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3369(5) -0.0475(7) 0.7206(4) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.3418 -0.0386 0.7751 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0765(4) -0.0836(10) 0.3339(5) 0.069(3) Uani 1 1 d . . . . .
H24 H 0.0426 -0.1258 0.2949 0.083 Uiso 1 1 calc R . . . .
C14 C 0.3674(4) -0.1413(7) 0.6952(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.3932 -0.1987 0.7317 0.065 Uiso 1 1 calc R . . . .
C43 C 0.4418(5) 0.2977(7) 0.7546(4) 0.060(2) Uani 1 1 d . . . . .
H43 H 0.4549 0.2216 0.7794 0.072 Uiso 1 1 calc R . . . .
C25 C 0.1178(4) -0.1459(8) 0.3982(5) 0.068(2) Uani 1 1 d . . . . .
H25 H 0.1111 -0.2301 0.4044 0.082 Uiso 1 1 calc R . . . .
C22 C 0.1353(3) 0.0999(8) 0.3814(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.1407 0.1847 0.3759 0.065 Uiso 1 1 calc R . . . .
C42 C 0.4006(4) 0.3022(6) 0.6781(4) 0.0511(19) Uani 1 1 d . . . . .
H42 H 0.3845 0.2286 0.6513 0.061 Uiso 1 1 calc R . . . .
C23 C 0.0849(4) 0.0395(10) 0.3267(5) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.0556 0.0826 0.2838 0.080 Uiso 1 1 calc R . . . .
C5 C 0.1804(5) 0.6093(7) 0.5925(6) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.1546 0.6206 0.5365 0.084 Uiso 1 1 calc R . . . .
H5B H 0.1842 0.6895 0.6184 0.084 Uiso 1 1 calc R . . . .
C2 C 0.0857(4) 0.2001(8) 0.5814(6) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.0563 0.1462 0.6016 0.084 Uiso 1 1 calc R . . . .
H2B H 0.0639 0.2127 0.5245 0.084 Uiso 1 1 calc R . . . .
C51 C 0.0830(5) 0.6362(10) 0.1923(6) 0.078(3) Uani 1 1 d . . . . .
H51A H 0.0588 0.7028 0.2099 0.094 Uiso 1 1 calc R . . . .
H51B H 0.0678 0.5589 0.2098 0.094 Uiso 1 1 calc R . . . .
C3 C 0.0938(5) 0.3192(8) 0.6233(6) 0.071(3) Uani 1 1 d . . . . .
H3A H 0.0487 0.3555 0.6168 0.085 Uiso 1 1 calc R . . . .
H3B H 0.1158 0.3063 0.6802 0.085 Uiso 1 1 calc R . . . .
C4 C 0.1405(5) 0.5260(8) 0.6299(6) 0.073(3) Uani 1 1 d . . . . .
H4A H 0.1635 0.5189 0.6870 0.087 Uiso 1 1 calc R . . . .
H4B H 0.0946 0.5595 0.6226 0.087 Uiso 1 1 calc R . . . .
C1 C 0.1528(4) 0.1427(8) 0.5938(6) 0.065(2) Uani 1 1 d . . . . .
H1A H 0.1465 0.0608 0.5700 0.079 Uiso 1 1 calc R . . . .
H1B H 0.1750 0.1333 0.6510 0.079 Uiso 1 1 calc R . . . .
B2 B 0.0673(5) 0.4604(9) 0.3803(5) 0.058(2) Uani 1 1 d . . . . .
B1 B 0.2109(5) 0.3408(9) 0.5987(5) 0.052(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.5093(16) . ?
Mo1 P2 2.4543(16) . ?
Mo1 C7 2.043(7) . ?
Mo1 C8 1.994(7) . ?
Mo1 C10 2.023(6) . ?
Mo1 C9 2.033(7) . ?
P1 N1 1.674(5) . ?
P1 C11 1.826(6) . ?
P1 C21 1.838(7) . ?
P2 C31 1.832(6) . ?
P2 N2 1.807(5) . ?
P2 C41 1.808(7) . ?
Cl2 C51 1.728(10) . ?
Cl1 C51 1.712(10) . ?
O1 C7 1.140(8) . ?
O4 C10 1.138(7) . ?
F3 B2 1.347(10) . ?
O2 C8 1.154(8) . ?
F1 B1 1.388(9) . ?
O3 C9 1.134(8) . ?
C31 C32 1.388(9) . ?
C31 C36 1.393(9) . ?
N1 C1 1.484(9) . ?
N1 B1 1.552(11) . ?
F2 B2 1.393(11) . ?
N2 H2 1.0000 . ?
N2 C6 1.500(8) . ?
N2 B1 1.709(11) . ?
F4 B2 1.368(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(9) . ?
C11 C16 1.373(8) . ?
C11 C12 1.395(9) . ?
F5 B2 1.336(12) . ?
C21 C26 1.384(10) . ?
C21 C22 1.383(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.386(10) . ?
N3 H3 1.0000 . ?
N3 C3 1.485(10) . ?
N3 C4 1.501(11) . ?
N3 B1 1.676(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.358(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(11) . ?
C41 C46 1.391(8) . ?
C41 C42 1.404(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(9) . ?
C45 C44 1.363(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.371(11) . ?
C46 H46 0.9500 . ?
C34 H34 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.392(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.442(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.351(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(13) . ?
C24 C23 1.379(13) . ?
C14 H14 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.376(11) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.371(11) . ?
C42 H42 0.9500 . ?
C23 H23 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.511(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.494(12) . ?
C2 C1 1.480(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

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
P2 Mo1 P1 89.29(5) . . ?
C7 Mo1 P1 92.08(17) . . ?
C7 Mo1 P2 95.80(19) . . ?
C8 Mo1 P1 176.54(19) . . ?
C8 Mo1 P2 88.07(18) . . ?
C8 Mo1 C7 86.0(3) . . ?
C8 Mo1 C10 93.4(2) . . ?
C8 Mo1 C9 86.6(3) . . ?
C10 Mo1 P1 89.37(17) . . ?
C10 Mo1 P2 177.03(19) . . ?
C10 Mo1 C7 86.9(3) . . ?
C10 Mo1 C9 86.3(2) . . ?
C9 Mo1 P1 95.74(19) . . ?
C9 Mo1 P2 91.23(18) . . ?
C9 Mo1 C7 169.6(3) . . ?
N1 P1 Mo1 119.56(19) . . ?
N1 P1 C11 104.9(3) . . ?
N1 P1 C21 103.0(3) . . ?
C11 P1 Mo1 111.0(2) . . ?
C11 P1 C21 103.2(3) . . ?
C21 P1 Mo1 113.5(2) . . ?
C31 P2 Mo1 110.2(2) . . ?
N2 P2 Mo1 114.34(17) . . ?
N2 P2 C31 102.0(3) . . ?
N2 P2 C41 100.4(3) . . ?
C41 P2 Mo1 122.5(2) . . ?
C41 P2 C31 105.1(3) . . ?
C32 C31 P2 118.3(5) . . ?
C32 C31 C36 119.3(6) . . ?
C36 C31 P2 121.9(5) . . ?
C1 N1 P1 115.2(5) . . ?
C1 N1 B1 109.6(6) . . ?
B1 N1 P1 131.2(5) . . ?
O1 C7 Mo1 174.0(6) . . ?
P2 N2 H2 105.5 . . ?
C6 N2 P2 114.0(4) . . ?
C6 N2 H2 105.5 . . ?
C6 N2 B1 108.7(5) . . ?
B1 N2 P2 116.7(4) . . ?
B1 N2 H2 105.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
C16 C11 P1 119.0(4) . . ?
C16 C11 C12 117.6(6) . . ?
C12 C11 P1 123.1(5) . . ?
C26 C21 P1 124.7(5) . . ?
C22 C21 P1 116.0(5) . . ?
C22 C21 C26 119.2(7) . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.8(6) . . ?
C15 C16 H16 119.6 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
O2 C8 Mo1 176.5(6) . . ?
C3 N3 H3 107.2 . . ?
C3 N3 C4 111.4(7) . . ?
C3 N3 B1 110.1(6) . . ?
C4 N3 H3 107.2 . . ?
C4 N3 B1 113.5(6) . . ?
B1 N3 H3 107.2 . . ?
C21 C26 H26 119.9 . . ?
C21 C26 C25 120.3(7) . . ?
C25 C26 H26 119.9 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 120.0 . . ?
O4 C10 Mo1 177.7(6) . . ?
C46 C41 P2 124.7(5) . . ?
C46 C41 C42 116.5(6) . . ?
C42 C41 P2 118.8(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(7) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 H35 119.3 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.1(6) . . ?
C45 C46 H46 119.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(7) . . ?
C35 C34 H34 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.6 . . ?
O3 C9 Mo1 171.1(6) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 N2 112.7(6) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.4(7) . . ?
C43 C44 H44 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 119.9 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14 120.1 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.1(7) . . ?
C42 C43 H43 119.9 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 H25 120.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(8) . . ?
C23 C22 H22 119.6 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.5(7) . . ?
C43 C42 H42 119.2 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 H23 119.9 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C6 C5 C4 114.8(7) . . ?
H5A C5 H5B 107.5 . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.8(7) . . ?
Cl2 C51 H51A 108.8 . . ?
Cl2 C51 H51B 108.8 . . ?
Cl1 C51 Cl2 113.8(6) . . ?
Cl1 C51 H51A 108.8 . . ?
Cl1 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
N3 C3 C2 110.8(7) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C5 108.8(7) . . ?
N3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 N1 112.8(7) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
F3 B2 F2 109.4(8) . . ?
F3 B2 F4 107.8(7) . . ?
F4 B2 F2 107.6(8) . . ?
F5 B2 F3 112.1(9) . . ?
F5 B2 F2 108.2(7) . . ?
F5 B2 F4 111.8(9) . . ?
F1 B1 N1 116.1(7) . . ?
F1 B1 N2 108.7(7) . . ?
F1 B1 N3 103.3(6) . . ?
N1 B1 N2 117.6(6) . . ?
N1 B1 N3 107.8(6) . . ?
N3 B1 N2 101.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dal1841
_database_code_depnum_ccdc_archive 'CCDC 1886636'
loop_
_audit_author_name
_audit_author_address
'Dale Swenson'
;University of Iowa
United States of America
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C34 H33 B Mo N3 O4 P2, C2 F6 N O4 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.50 H34 B Cl F6 Mo N4 O8 P2 S2'
_chemical_formula_weight         1038.93
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.741(2)
_cell_length_b                   9.9649(10)
_cell_length_c                   44.148(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8684.6(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0757 before and 0.0691 after correction. The Ratio of minimum to maximum transmission is 0.8925. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7545
_exptl_transmission_factor_min   0.6653
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            120089
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                15465
_reflns_number_total             17717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 6232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         17717
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+27.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.021) H1B(0.021) H2A(0.026) H2B(0.026) H3A(0.025) H3B(0.025)
 H4A(0.03) H4B(0.03) H5A(0.032) H5B(0.032) H6A(0.022) H6B(0.022) H6(0.016)
 H16(0.022) H25(0.036) H33(0.024) H56A(0.026) H56B(0.026) H55A(0.028)
 H55B(0.028) H32(0.025) H12(0.036) H73(0.041) H35(0.028) H86(0.024) H96(0.031)
 H26(0.026) H83(0.03) H84(0.026) H24(0.032) H42(0.03) H95(0.033) H13(0.048)
 H76(0.03) H93(0.048) H54A(0.025) H54B(0.025) H53A(0.027) H53B(0.027) H66(0.03)
 H34(0.028) H45(0.039) H72(0.035) H15(0.032) H62(0.026) H74(0.043) H63(0.044)
 H64(0.049) H65(0.047) H82(0.023) H85(0.029) H52A(0.026) H52B(0.026) H94(0.047)
 H46(0.025) H22(0.023) H23(0.032) H36(0.026) H75(0.042) H92(0.035) H44(0.048)
 H43(0.049) H14(0.052) H51A(0.028) H51B(0.028) H10A(0.094) H10B(0.094)
 H10C(0.094) H10D(0.094)
 Fixed X: H1A(0.4338) H1B(0.4456) H2A(0.3754) H2B(0.4194) H3A(0.4382)
 H3B(0.4701) H4A(0.5902) H4B(0.5482) H5A(0.6237) H5B(0.6738) H6A(0.7006)
 H6B(0.626) H6(0.6469) H16(0.5264) H25(0.3683) H33(0.8696) H56A(0.8281)
 H56B(0.7539) H55A(0.7994) H55B(0.7526) H32(0.8213) H12(0.5961) H73(0.562)
 H35(0.7391) H86(0.8174) H96(0.9704) H26(0.4556) H83(0.9943) H84(0.9527)
 H24(0.3579) H42(0.6734) H95(1.0316) H13(0.5972) H76(0.5943) H93(0.8622)
 H54A(0.6705) H54B(0.7108) H53A(0.5915) H53B(0.5613) H66(0.6514) H34(0.8267)
 H45(0.9028) H72(0.6423) H15(0.5305) H62(0.727) H74(0.5013) H63(0.7295)
 H64(0.7024) H65(0.6577) H82(0.948) H85(0.8624) H52A(0.5505) H52B(0.5005)
 H94(0.9775) H46(0.8436) H22(0.5236) H23(0.4338) H36(0.6903) H75(0.517)
 H92(0.8003) H44(0.8478) H43(0.734) H14(0.5629) H51A(0.5605) H51B(0.5695)
 H10A(0.9466) H10B(0.8736) H10C(0.875) H10D(0.834)
 Fixed Y: H1A(0.4477) H1B(0.3007) H2A(0.403) H2B(0.5383) H3A(0.4033)
 H3B(0.2895) H4A(0.3143) H4B(0.3974) H5A(0.5621) H5B(0.4429) H6A(0.5939)
 H6B(0.6567) H6(0.9434) H16(0.6711) H25(0.3735) H33(0.3831) H56A(0.9126)
 H56B(0.8481) H55A(1.0629) H55B(0.9388) H32(0.4924) H12(0.5304) H73(1.4998)
 H35(0.0761) H86(1.3267) H96(1.0242) H26(0.4882) H83(1.1262) H84(1.3329)
 H24(0.1409) H42(0.7189) H95(0.8351) H13(0.7485) H76(1.0488) H93(0.6121)
 H54A(1.0938) H54B(1.1876) H53A(1.2072) H53B(1.0875) H66(0.841) H34(0.1779)
 H45(0.6765) H72(1.3746) H15(0.8901) H62(0.988) H74(1.3987) H63(0.7761)
 H64(0.5905) H65(0.6255) H82(1.017) H85(1.4326) H52A(0.9552) H52B(1.082)
 H94(0.6313) H46(0.4895) H22(0.1345) H23(0.0237) H36(0.1849) H75(1.1739)
 H92(0.8007) H44(0.8807) H43(0.901) H14(0.9273) H51A(1.0603) H51B(1.2043)
 H10A(0.7925) H10B(0.7408) H10C(0.7447) H10D(0.6217)
 Fixed Z: H1A(0.3977) H1B(0.3843) H2A(0.3505) H2B(0.3505) H3A(0.3062)
 H3B(0.3277) H4A(0.3063) H4B(0.2815) H5A(0.2797) H5B(0.2893) H6A(0.3249)
 H6B(0.3256) H6(0.6801) H16(0.3939) H25(0.4839) H33(0.2914) H56A(0.6764)
 H56B(0.6752) H55A(0.712) H55B(0.7218) H32(0.3331) H12(0.4738) H73(0.5583)
 H35(0.302) H86(0.6587) H96(0.6158) H26(0.4588) H83(0.7121) H84(0.7273)
 H24(0.4789) H42(0.3802) H95(0.6015) H13(0.4934) H76(0.5354) H93(0.6031)
 H54A(0.7206) H54B(0.6973) H53A(0.6746) H53B(0.695) H66(0.6057) H34(0.2749)
 H45(0.4042) H72(0.5853) H15(0.413) H62(0.5274) H74(0.5194) H63(0.5076)
 H64(0.5374) H65(0.5865) H82(0.6698) H85(0.7009) H52A(0.6487) H52B(0.6497)
 H94(0.5947) H46(0.3872) H22(0.4261) H23(0.449) H36(0.3433) H75(0.5086)
 H92(0.6197) H44(0.4104) H43(0.3979) H14(0.463) H51A(0.6023) H51B(0.6178)
 H10A(0.5225) H10B(0.533) H10C(0.5329) H10D(0.5187)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.80507(3) 1.21475(7) 0.58350(2) 0.01238(14) Uani 1 1 d . . . . .
Mo1 Mo 0.67867(3) 0.29755(6) 0.41824(2) 0.01171(14) Uani 1 1 d . . . . .
P1 P 0.56585(9) 0.40604(18) 0.41814(5) 0.0105(4) Uani 1 1 d . . . . .
P2 P 0.70367(10) 0.4331(2) 0.37307(5) 0.0121(4) Uani 1 1 d . . . . .
B1 B 0.5665(5) 0.4546(8) 0.3560(2) 0.0112(17) Uani 1 1 d . U . . .
N1 N 0.5298(3) 0.4183(6) 0.38218(14) 0.0127(14) Uani 1 1 d . U . . .
N2 N 0.6362(3) 0.4922(6) 0.35285(14) 0.0115(14) Uani 1 1 d . U . . .
N3 N 0.5291(3) 0.4599(7) 0.32535(16) 0.0143(14) Uani 1 1 d . U . . .
C1 C 0.4551(4) 0.3971(9) 0.38087(19) 0.0178(19) Uani 1 1 d . U . . .
H1A H 0.4338 0.4477 0.3977 0.021 Uiso 1 1 calc R . . . .
H1B H 0.4456 0.3007 0.3843 0.021 Uiso 1 1 calc R . . . .
C2 C 0.4220(4) 0.4392(9) 0.35153(19) 0.0217(19) Uani 1 1 d . U . . .
H2A H 0.3754 0.4030 0.3505 0.026 Uiso 1 1 calc R . . . .
H2B H 0.4194 0.5383 0.3505 0.026 Uiso 1 1 calc R . . . .
C3 C 0.4626(4) 0.3872(9) 0.32546(19) 0.0207(18) Uani 1 1 d . U . . .
H3A H 0.4382 0.4033 0.3062 0.025 Uiso 1 1 calc R . . . .
H3B H 0.4701 0.2895 0.3277 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5742(4) 0.4050(10) 0.3006(2) 0.025(2) Uani 1 1 d . U . . .
H4A H 0.5902 0.3143 0.3063 0.030 Uiso 1 1 calc R . . . .
H4B H 0.5482 0.3974 0.2815 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6342(4) 0.4966(10) 0.29590(19) 0.027(2) Uani 1 1 d . U . . .
H5A H 0.6237 0.5621 0.2797 0.032 Uiso 1 1 calc R . . . .
H5B H 0.6738 0.4429 0.2893 0.032 Uiso 1 1 calc R . . . .
C6 C 0.6518(4) 0.5715(8) 0.32502(19) 0.0181(18) Uani 1 1 d . U . . .
H6A H 0.7006 0.5939 0.3249 0.022 Uiso 1 1 calc R . . . .
H6B H 0.6260 0.6567 0.3256 0.022 Uiso 1 1 calc R . . . .
P4 P 0.83071(10) 1.0804(2) 0.62895(5) 0.0127(4) Uani 1 1 d . . . . .
S3 S 0.61927(11) 1.6160(2) 0.67268(5) 0.0229(5) Uani 1 1 d . . . . .
S1 S 0.42517(11) -0.2385(2) 0.27930(5) 0.0219(5) Uani 1 1 d . . . . .
P3 P 0.69271(10) 1.10676(19) 0.58398(5) 0.0136(4) Uani 1 1 d . . . . .
S2 S 0.49074(11) -0.1178(2) 0.32819(5) 0.0228(5) Uani 1 1 d . . . . .
S4 S 0.55169(11) 1.7333(2) 0.72141(5) 0.0218(5) Uani 1 1 d . . . . .
Cl2 Cl 0.88057(17) 0.7489(4) 0.48191(8) 0.0634(9) Uani 1 1 d D . . . .
Cl1 Cl 0.9439(3) 0.5681(5) 0.52494(10) 0.120(2) Uani 1 1 d D . . . .
F11 F 0.4230(3) 1.6743(6) 0.71826(14) 0.0414(15) Uani 1 1 d . . . . .
F9 F 0.7061(3) 1.6393(6) 0.71709(13) 0.0409(16) Uani 1 1 d . . . . .
F2 F 0.2955(3) -0.1828(6) 0.28186(14) 0.0428(15) Uani 1 1 d . . . . .
F4 F 0.5800(3) -0.1371(7) 0.28460(13) 0.0441(17) Uani 1 1 d . . . . .
F7 F 0.7503(3) 1.5705(6) 0.67608(14) 0.0431(16) Uani 1 1 d . . . . .
O10 O 0.4631(3) -0.3591(6) 0.28490(14) 0.0282(15) Uani 1 1 d . . . . .
F12 F 0.4448(3) 1.8780(6) 0.73037(15) 0.0498(17) Uani 1 1 d . . . . .
O9 O 0.4215(3) -0.1916(7) 0.24890(14) 0.0342(17) Uani 1 1 d . . . . .
F5 F 0.6207(3) -0.0636(7) 0.32641(14) 0.0490(17) Uani 1 1 d . . . . .
O16 O 0.5487(3) 1.6829(7) 0.75144(15) 0.0339(17) Uani 1 1 d . . . . .
O5 O 0.8777(3) 0.9942(7) 0.54257(16) 0.0346(17) Uani 1 1 d . . . . .
F3 F 0.3301(3) -0.3165(7) 0.31695(14) 0.0556(19) Uani 1 1 d . . . . .
O13 O 0.6050(3) 1.5095(7) 0.65201(15) 0.0364(18) Uani 1 1 d . . . . .
O14 O 0.6385(3) 1.7446(6) 0.66073(13) 0.0239(14) Uani 1 1 d . . . . .
O12 O 0.5100(3) -0.2437(6) 0.33985(13) 0.0250(14) Uani 1 1 d . . . . .
O15 O 0.5892(3) 1.8546(6) 0.71612(15) 0.0309(16) Uani 1 1 d . . . . .
O1 O 0.7448(4) 0.5252(7) 0.46033(16) 0.0359(17) Uani 1 1 d . . . . .
O7 O 0.7468(3) 1.4697(7) 0.61731(15) 0.0348(17) Uani 1 1 d . . . . .
F10 F 0.4566(3) 1.8119(7) 0.68425(14) 0.0573(19) Uani 1 1 d . . . . .
O8 O 0.7674(4) 1.3609(7) 0.52215(16) 0.0401(19) Uani 1 1 d . . . . .
N4 N 0.6558(3) 1.0896(7) 0.61962(15) 0.0135(14) Uani 1 1 d . . . . .
O6 O 0.9464(3) 1.3575(6) 0.58953(17) 0.0351(18) Uani 1 1 d . . . . .
F1 F 0.3189(3) -0.3877(7) 0.27143(16) 0.0540(19) Uani 1 1 d . . . . .
F8 F 0.6894(4) 1.4380(6) 0.70287(18) 0.071(2) Uani 1 1 d . . . . .
O11 O 0.4742(4) -0.0133(7) 0.34874(17) 0.0419(19) Uani 1 1 d . . . . .
O3 O 0.6144(4) 0.0519(7) 0.38331(16) 0.0371(18) Uani 1 1 d . . . . .
N6 N 0.6547(3) 1.0410(7) 0.67614(15) 0.0130(14) Uani 1 1 d . . . . .
H6 H 0.6469 0.9434 0.6801 0.016 Uiso 1 1 calc R . . . .
N5 N 0.7629(3) 1.0169(7) 0.64899(15) 0.0147(14) Uani 1 1 d . . . . .
C7 C 0.7215(4) 0.4458(9) 0.4449(2) 0.0205(19) Uani 1 1 d . . . . .
O2 O 0.8182(3) 0.1530(7) 0.40696(15) 0.0367(18) Uani 1 1 d . . . . .
N7 N 0.4370(4) -0.1221(8) 0.30184(19) 0.034(2) Uani 1 1 d . . . . .
F6 F 0.5596(4) 0.0642(7) 0.29853(18) 0.071(2) Uani 1 1 d . . . . .
C16 C 0.5414(4) 0.6864(8) 0.4141(2) 0.0186(18) Uani 1 1 d . . . . .
H16 H 0.5264 0.6711 0.3939 0.022 Uiso 1 1 calc R . . . .
C21 C 0.4982(4) 0.3231(8) 0.43954(18) 0.0153(17) Uani 1 1 d . . . . .
C11 C 0.5616(4) 0.5780(8) 0.43213(18) 0.0137(17) Uani 1 1 d . . . . .
C25 C 0.3996(5) 0.3252(11) 0.4718(2) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.3683 0.3735 0.4839 0.036 Uiso 1 1 calc R . . . .
C33 C 0.8327(4) 0.3428(9) 0.3018(2) 0.020(2) Uani 1 1 d . . . . .
H33 H 0.8696 0.3831 0.2914 0.024 Uiso 1 1 calc R . . . .
O4 O 0.6625(4) 0.1219(8) 0.47716(16) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.7822(5) 1.3103(9) 0.5446(2) 0.024(2) Uani 1 1 d . . . . .
C56 C 0.7791(4) 0.9338(9) 0.67632(19) 0.022(2) Uani 1 1 d . . . . .
H56A H 0.8281 0.9126 0.6764 0.026 Uiso 1 1 calc R . . . .
H56B H 0.7539 0.8481 0.6752 0.026 Uiso 1 1 calc R . . . .
C55 C 0.7609(4) 1.0059(9) 0.7056(2) 0.023(2) Uani 1 1 d . . . . .
H55A H 0.7994 1.0629 0.7120 0.028 Uiso 1 1 calc R . . . .
H55B H 0.7526 0.9388 0.7218 0.028 Uiso 1 1 calc R . . . .
C31 C 0.7507(4) 0.3502(7) 0.34242(19) 0.0138(17) Uani 1 1 d . . . . .
C32 C 0.8041(4) 0.4079(9) 0.3268(2) 0.0209(19) Uani 1 1 d . . . . .
H32 H 0.8213 0.4924 0.3331 0.025 Uiso 1 1 calc R . . . .
C12 C 0.5821(5) 0.6032(10) 0.4613(2) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.5961 0.5304 0.4738 0.036 Uiso 1 1 calc R . . . .
C41 C 0.7522(4) 0.5823(8) 0.38216(19) 0.0179(19) Uani 1 1 d . . . . .
C73 C 0.5693(5) 1.4080(10) 0.5535(3) 0.034(3) Uani 1 1 d . . . . .
H73 H 0.5620 1.4998 0.5583 0.041 Uiso 1 1 calc R . . . .
C35 C 0.7556(4) 0.1615(9) 0.3080(2) 0.023(2) Uani 1 1 d . . . . .
H35 H 0.7391 0.0761 0.3020 0.028 Uiso 1 1 calc R . . . .
C58 C 0.8952(4) 1.3071(8) 0.5865(2) 0.0196(18) Uani 1 1 d . . . . .
C86 C 0.8532(4) 1.2850(9) 0.6696(2) 0.0203(19) Uani 1 1 d . . . . .
H86 H 0.8174 1.3267 0.6587 0.024 Uiso 1 1 calc R . . . .
C96 C 0.9481(5) 0.9400(9) 0.6140(2) 0.026(2) Uani 1 1 d . . . . .
H96 H 0.9704 1.0242 0.6158 0.031 Uiso 1 1 calc R . . . .
C26 C 0.4519(4) 0.3935(10) 0.45692(19) 0.022(2) Uani 1 1 d . . . . .
H26 H 0.4556 0.4882 0.4588 0.026 Uiso 1 1 calc R . . . .
C83 C 0.9582(4) 1.1667(9) 0.7012(2) 0.025(2) Uani 1 1 d . . . . .
H83 H 0.9943 1.1262 0.7121 0.030 Uiso 1 1 calc R . . . .
C84 C 0.9335(4) 1.2889(8) 0.7103(2) 0.0220(19) Uani 1 1 d . . . . .
H84 H 0.9527 1.3329 0.7273 0.026 Uiso 1 1 calc R . . . .
C24 C 0.3934(4) 0.1871(10) 0.4689(2) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.3579 0.1409 0.4789 0.032 Uiso 1 1 calc R . . . .
C101 C 0.3372(5) -0.2832(10) 0.2882(2) 0.028(2) Uani 1 1 d . . . . .
C61 C 0.6886(4) 0.9372(8) 0.5689(2) 0.0191(18) Uani 1 1 d . . . . .
C42 C 0.7199(5) 0.7090(9) 0.3853(2) 0.025(2) Uani 1 1 d . . . . .
H42 H 0.6734 0.7189 0.3802 0.030 Uiso 1 1 calc R . . . .
C95 C 0.9842(5) 0.8282(10) 0.6050(2) 0.028(2) Uani 1 1 d . . . . .
H95 H 1.0316 0.8351 0.6015 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5830(5) 0.7330(10) 0.4732(3) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.5972 0.7485 0.4934 0.048 Uiso 1 1 calc R . . . .
C91 C 0.8792(4) 0.9296(8) 0.62030(19) 0.0151(17) Uani 1 1 d . . . . .
C76 C 0.5887(4) 1.1412(10) 0.5400(2) 0.025(2) Uani 1 1 d . . . . .
H76 H 0.5943 1.0488 0.5354 0.030 Uiso 1 1 calc R . . . .
C57 C 0.8504(5) 1.0699(9) 0.5578(2) 0.023(2) Uani 1 1 d . . . . .
C93 C 0.8844(5) 0.6956(10) 0.6062(3) 0.040(3) Uani 1 1 d . . . . .
H93 H 0.8622 0.6121 0.6031 0.048 Uiso 1 1 calc R . . . .
C59 C 0.7670(4) 1.3740(9) 0.6059(2) 0.0207(19) Uani 1 1 d . . . . .
C54 C 0.6972(4) 1.0940(9) 0.70165(19) 0.021(2) Uani 1 1 d . . . . .
H54A H 0.6705 1.0938 0.7206 0.025 Uiso 1 1 calc R . . . .
H54B H 0.7108 1.1876 0.6973 0.025 Uiso 1 1 calc R . . . .
C53 C 0.5863(4) 1.1087(9) 0.6761(2) 0.022(2) Uani 1 1 d . . . . .
H53A H 0.5915 1.2072 0.6746 0.027 Uiso 1 1 calc R . . . .
H53B H 0.5613 1.0875 0.6950 0.027 Uiso 1 1 calc R . . . .
C81 C 0.8770(4) 1.1630(8) 0.66007(19) 0.0144(18) Uani 1 1 d . . . . .
C9 C 0.6363(4) 0.1441(9) 0.39503(19) 0.0185(19) Uani 1 1 d . . . . .
C66 C 0.6684(4) 0.8273(8) 0.5858(2) 0.0249(19) Uani 1 1 d . . . . .
H66 H 0.6514 0.8410 0.6057 0.030 Uiso 1 1 calc R . . . .
N8 N 0.5640(4) 1.6164(7) 0.69809(18) 0.0264(18) Uani 1 1 d . . . . .
C34 C 0.8079(4) 0.2208(9) 0.2922(2) 0.023(2) Uani 1 1 d . . . . .
H34 H 0.8267 0.1779 0.2749 0.028 Uiso 1 1 calc R . . . .
C45 C 0.8560(5) 0.6839(10) 0.3995(2) 0.032(2) Uani 1 1 d . . . . .
H45 H 0.9028 0.6765 0.4042 0.039 Uiso 1 1 calc R . . . .
C72 C 0.6168(5) 1.3334(9) 0.5696(2) 0.030(2) Uani 1 1 d . . . . .
H72 H 0.6423 1.3746 0.5853 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5431(4) 0.8166(9) 0.4255(2) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.5305 0.8901 0.4130 0.032 Uiso 1 1 calc R . . . .
C62 C 0.7125(4) 0.9143(9) 0.5394(2) 0.021(2) Uani 1 1 d . . . . .
H62 H 0.7270 0.9880 0.5274 0.026 Uiso 1 1 calc R . . . .
C74 C 0.5331(5) 1.3478(12) 0.5308(2) 0.036(3) Uani 1 1 d . . . . .
H74 H 0.5013 1.3987 0.5194 0.043 Uiso 1 1 calc R . . . .
C104 C 0.4635(5) 1.7764(11) 0.7128(2) 0.033(2) Uani 1 1 d . . . . .
C63 C 0.7152(5) 0.7889(11) 0.5280(3) 0.037(3) Uani 1 1 d . . . . .
H63 H 0.7295 0.7761 0.5076 0.044 Uiso 1 1 calc R . . . .
C64 C 0.6975(5) 0.6787(10) 0.5453(3) 0.041(3) Uani 1 1 d . . . . .
H64 H 0.7024 0.5905 0.5374 0.049 Uiso 1 1 calc R . . . .
C71 C 0.6273(4) 1.1984(8) 0.56275(18) 0.0160(17) Uani 1 1 d . . . . .
C65 C 0.6721(5) 0.6995(10) 0.5746(3) 0.039(3) Uani 1 1 d . . . . .
H65 H 0.6577 0.6255 0.5865 0.047 Uiso 1 1 calc R . . . .
C102 C 0.5668(5) -0.0604(10) 0.3082(2) 0.033(2) Uani 1 1 d . . . . .
C82 C 0.9308(4) 1.1016(8) 0.6761(2) 0.0196(18) Uani 1 1 d . . . . .
H82 H 0.9480 1.0170 0.6698 0.023 Uiso 1 1 calc R . . . .
C85 C 0.8801(5) 1.3486(9) 0.6945(2) 0.025(2) Uani 1 1 d . . . . .
H85 H 0.8624 1.4326 0.7009 0.029 Uiso 1 1 calc R . . . .
C52 C 0.5486(4) 1.0545(9) 0.6487(2) 0.021(2) Uani 1 1 d . . . . .
H52A H 0.5505 0.9552 0.6487 0.026 Uiso 1 1 calc R . . . .
H52B H 0.5005 1.0820 0.6497 0.026 Uiso 1 1 calc R . . . .
C94 C 0.9522(5) 0.7074(10) 0.6010(2) 0.039(3) Uani 1 1 d . . . . .
H94 H 0.9775 0.6313 0.5947 0.047 Uiso 1 1 calc R . . . .
C10 C 0.6660(5) 0.1891(9) 0.4563(2) 0.023(2) Uani 1 1 d . . . . .
C46 C 0.8209(4) 0.5729(9) 0.3893(2) 0.0211(19) Uani 1 1 d . . . . .
H46 H 0.8436 0.4895 0.3872 0.025 Uiso 1 1 calc R . . . .
C22 C 0.4914(4) 0.1844(8) 0.43740(19) 0.0195(19) Uani 1 1 d . . . . .
H22 H 0.5236 0.1345 0.4261 0.023 Uiso 1 1 calc R . . . .
C23 C 0.4387(5) 0.1179(9) 0.4515(2) 0.027(2) Uani 1 1 d . . . . .
H23 H 0.4338 0.0237 0.4490 0.032 Uiso 1 1 calc R . . . .
C36 C 0.7268(4) 0.2261(9) 0.3328(2) 0.022(2) Uani 1 1 d . . . . .
H36 H 0.6903 0.1849 0.3433 0.026 Uiso 1 1 calc R . . . .
C75 C 0.5426(5) 1.2149(11) 0.5242(2) 0.035(2) Uani 1 1 d . . . . .
H75 H 0.5170 1.1739 0.5086 0.042 Uiso 1 1 calc R . . . .
C8 C 0.7688(4) 0.2089(8) 0.41206(18) 0.0188(18) Uani 1 1 d . . . . .
C92 C 0.8475(4) 0.8085(10) 0.6160(2) 0.029(2) Uani 1 1 d . . . . .
H92 H 0.8003 0.8007 0.6197 0.035 Uiso 1 1 calc R . . . .
C44 C 0.8236(5) 0.8051(10) 0.4030(3) 0.040(3) Uani 1 1 d . . . . .
H44 H 0.8478 0.8807 0.4104 0.048 Uiso 1 1 calc R . . . .
C103 C 0.6956(5) 1.5600(10) 0.6930(2) 0.032(2) Uani 1 1 d . . . . .
C43 C 0.7560(5) 0.8167(10) 0.3957(3) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.7340 0.9010 0.3979 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5630(5) 0.8387(10) 0.4550(3) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.5629 0.9273 0.4630 0.052 Uiso 1 1 calc R . . . .
B2 B 0.6936(5) 1.0520(9) 0.6455(2) 0.0147(19) Uani 1 1 d . . . . .
C51 C 0.5803(5) 1.1077(10) 0.6199(2) 0.024(2) Uani 1 1 d . . . . .
H51A H 0.5605 1.0603 0.6023 0.028 Uiso 1 1 calc R . . . .
H51B H 0.5695 1.2043 0.6178 0.028 Uiso 1 1 calc R . . . .
C105 C 0.9110(17) 0.7249(18) 0.5185(3) 0.078(8) Uani 0.68(4) 1 d D . P A 1
H10A H 0.9466 0.7925 0.5225 0.094 Uiso 0.68(4) 1 calc R . P A 1
H10B H 0.8736 0.7408 0.5330 0.094 Uiso 0.68(4) 1 calc R . P A 1
C106 C 0.8766(19) 0.674(5) 0.5173(6) 0.078(8) Uani 0.32(4) 1 d D . P A 2
H10C H 0.8750 0.7447 0.5329 0.094 Uiso 0.32(4) 1 calc R . P A 2
H10D H 0.8340 0.6217 0.5187 0.094 Uiso 0.32(4) 1 calc R . P A 2
H3 H 0.516(5) 0.539(10) 0.320(2) 0.04(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo2 P4 2.465(2) . ?
Mo2 P3 2.466(2) . ?
Mo2 C60 2.015(10) . ?
Mo2 C58 2.007(8) . ?
Mo2 C57 2.042(10) . ?
Mo2 C59 2.015(9) . ?
Mo1 P1 2.4756(19) . ?
Mo1 P2 2.458(2) . ?
Mo1 C7 2.070(9) . ?
Mo1 C9 2.022(9) . ?
Mo1 C10 2.012(10) . ?
Mo1 C8 2.005(9) . ?
P1 N1 1.744(7) . ?
P1 C21 1.832(8) . ?
P1 C11 1.824(8) . ?
P2 N2 1.709(7) . ?
P2 C31 1.837(8) . ?
P2 C41 1.814(8) . ?
B1 N1 1.413(11) . ?
B1 N2 1.431(11) . ?
B1 N3 1.541(11) . ?
N1 C1 1.492(10) . ?
N2 C6 1.493(10) . ?
N3 C3 1.499(10) . ?
N3 C4 1.511(11) . ?
N3 H3 0.86(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.510(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.495(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.510(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
P4 N5 1.725(7) . ?
P4 C91 1.822(8) . ?
P4 C81 1.844(8) . ?
S3 O13 1.427(6) . ?
S3 O14 1.437(6) . ?
S3 N8 1.565(8) . ?
S3 C103 1.840(10) . ?
S1 O10 1.438(6) . ?
S1 O9 1.423(6) . ?
S1 N7 1.546(8) . ?
S1 C101 1.834(10) . ?
P3 N4 1.742(7) . ?
P3 C61 1.819(8) . ?
P3 C71 1.839(8) . ?
S2 O12 1.408(6) . ?
S2 O11 1.419(7) . ?
S2 N7 1.575(8) . ?
S2 C102 1.833(10) . ?
S4 O16 1.419(7) . ?
S4 O15 1.437(6) . ?
S4 N8 1.573(8) . ?
S4 C104 1.833(10) . ?
Cl2 C105 1.738(12) . ?
Cl2 C106 1.733(14) . ?
Cl1 C105 1.716(12) . ?
Cl1 C106 1.729(15) . ?
F11 C104 1.317(12) . ?
F9 C103 1.342(11) . ?
F2 C101 1.325(11) . ?
F4 C102 1.317(11) . ?
F7 C103 1.315(12) . ?
F12 C104 1.328(11) . ?
F5 C102 1.335(11) . ?
O5 C57 1.146(11) . ?
F3 C101 1.320(11) . ?
O1 C7 1.141(10) . ?
O7 C59 1.150(10) . ?
F10 C104 1.314(11) . ?
O8 C60 1.150(11) . ?
N4 B2 1.416(11) . ?
N4 C51 1.502(11) . ?
O6 C58 1.137(10) . ?
F1 C101 1.328(11) . ?
F8 C103 1.298(12) . ?
O3 C9 1.139(10) . ?
N6 H6 1.0000 . ?
N6 C54 1.500(10) . ?
N6 C53 1.510(10) . ?
N6 B2 1.558(11) . ?
N5 C56 1.498(10) . ?
N5 B2 1.420(11) . ?
O2 C8 1.145(10) . ?
F6 C102 1.320(11) . ?
C16 H16 0.9500 . ?
C16 C11 1.400(11) . ?
C16 C15 1.393(12) . ?
C21 C26 1.385(12) . ?
C21 C22 1.392(11) . ?
C11 C12 1.375(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(13) . ?
C25 C24 1.388(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.399(12) . ?
C33 C34 1.377(13) . ?
O4 C10 1.142(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.523(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.543(12) . ?
C31 C32 1.384(11) . ?
C31 C36 1.389(11) . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.395(13) . ?
C41 C42 1.422(12) . ?
C41 C46 1.395(12) . ?
C73 H73 0.9500 . ?
C73 C72 1.390(13) . ?
C73 C74 1.372(15) . ?
C35 H35 0.9500 . ?
C35 C34 1.380(12) . ?
C35 C36 1.391(12) . ?
C86 H86 0.9500 . ?
C86 C81 1.369(12) . ?
C86 C85 1.376(12) . ?
C96 H96 0.9500 . ?
C96 C95 1.380(12) . ?
C96 C91 1.393(12) . ?
C26 H26 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.372(12) . ?
C83 C82 1.393(12) . ?
C84 H84 0.9500 . ?
C84 C85 1.398(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.365(13) . ?
C61 C66 1.385(12) . ?
C61 C62 1.402(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(13) . ?
C95 H95 0.9500 . ?
C95 C94 1.371(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(15) . ?
C91 C92 1.372(12) . ?
C76 H76 0.9500 . ?
C76 C71 1.383(12) . ?
C76 C75 1.361(12) . ?
C93 H93 0.9500 . ?
C93 C94 1.364(15) . ?
C93 C92 1.409(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.519(12) . ?
C81 C82 1.416(11) . ?
C66 H66 0.9500 . ?
C66 C65 1.370(13) . ?
C34 H34 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.380(12) . ?
C45 C44 1.374(14) . ?
C72 H72 0.9500 . ?
C72 C71 1.394(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.350(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.368(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(15) . ?
C64 H64 0.9500 . ?
C64 C65 1.404(15) . ?
C65 H65 0.9500 . ?
C82 H82 0.9500 . ?
C85 H85 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.515(11) . ?
C94 H94 0.9500 . ?
C46 H46 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.382(12) . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C75 H75 0.9500 . ?
C92 H92 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.379(14) . ?
C43 H43 0.9500 . ?
C14 H14 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?

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
P4 Mo2 P3 86.59(7) . . ?
C60 Mo2 P4 175.3(3) . . ?
C60 Mo2 P3 90.7(3) . . ?
C60 Mo2 C57 87.7(4) . . ?
C60 Mo2 C59 87.8(4) . . ?
C58 Mo2 P4 90.8(3) . . ?
C58 Mo2 P3 175.5(3) . . ?
C58 Mo2 C60 92.1(4) . . ?
C58 Mo2 C57 88.4(3) . . ?
C58 Mo2 C59 86.4(3) . . ?
C57 Mo2 P4 88.7(3) . . ?
C57 Mo2 P3 95.2(2) . . ?
C59 Mo2 P4 96.0(3) . . ?
C59 Mo2 P3 90.2(2) . . ?
C59 Mo2 C57 173.0(4) . . ?
P2 Mo1 P1 86.53(7) . . ?
C7 Mo1 P1 93.2(2) . . ?
C7 Mo1 P2 89.3(2) . . ?
C9 Mo1 P1 87.5(3) . . ?
C9 Mo1 P2 95.0(2) . . ?
C9 Mo1 C7 175.7(3) . . ?
C10 Mo1 P1 97.1(3) . . ?
C10 Mo1 P2 175.4(3) . . ?
C10 Mo1 C7 87.7(4) . . ?
C10 Mo1 C9 88.0(4) . . ?
C8 Mo1 P1 172.1(2) . . ?
C8 Mo1 P2 87.3(2) . . ?
C8 Mo1 C7 91.7(3) . . ?
C8 Mo1 C9 88.0(3) . . ?
C8 Mo1 C10 89.3(3) . . ?
N1 P1 Mo1 113.5(2) . . ?
N1 P1 C21 101.8(3) . . ?
N1 P1 C11 102.9(3) . . ?
C21 P1 Mo1 117.2(3) . . ?
C11 P1 Mo1 116.8(3) . . ?
C11 P1 C21 102.5(4) . . ?
N2 P2 Mo1 117.2(2) . . ?
N2 P2 C31 99.5(3) . . ?
N2 P2 C41 104.2(4) . . ?
C31 P2 Mo1 116.9(3) . . ?
C41 P2 Mo1 112.1(3) . . ?
C41 P2 C31 105.4(4) . . ?
N1 B1 N2 129.7(8) . . ?
N1 B1 N3 118.8(7) . . ?
N2 B1 N3 111.6(7) . . ?
B1 N1 P1 123.7(6) . . ?
B1 N1 C1 120.8(7) . . ?
C1 N1 P1 115.4(5) . . ?
B1 N2 P2 127.5(5) . . ?
B1 N2 C6 114.6(6) . . ?
C6 N2 P2 116.8(5) . . ?
B1 N3 H3 115(7) . . ?
C3 N3 B1 113.6(6) . . ?
C3 N3 C4 110.1(6) . . ?
C3 N3 H3 101(7) . . ?
C4 N3 B1 109.8(6) . . ?
C4 N3 H3 107(7) . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
N1 C1 C2 114.9(7) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.4(7) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
N3 C3 H3A 110.2 . . ?
N3 C3 H3B 110.2 . . ?
C2 C3 N3 107.7(7) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 N3 110.1(7) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.9(7) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N2 C6 C5 112.8(7) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N5 P4 Mo2 117.2(2) . . ?
N5 P4 C91 102.3(4) . . ?
N5 P4 C81 99.6(4) . . ?
C91 P4 Mo2 112.7(3) . . ?
C91 P4 C81 105.3(4) . . ?
C81 P4 Mo2 117.7(3) . . ?
O13 S3 O14 118.7(4) . . ?
O13 S3 N8 108.8(4) . . ?
O13 S3 C103 104.3(4) . . ?
O14 S3 N8 116.4(4) . . ?
O14 S3 C103 103.4(4) . . ?
N8 S3 C103 102.9(5) . . ?
O10 S1 N7 115.9(4) . . ?
O10 S1 C101 104.7(4) . . ?
O9 S1 O10 117.6(4) . . ?
O9 S1 N7 111.6(5) . . ?
O9 S1 C101 103.5(4) . . ?
N7 S1 C101 100.8(5) . . ?
N4 P3 Mo2 115.2(2) . . ?
N4 P3 C61 102.8(4) . . ?
N4 P3 C71 102.5(3) . . ?
C61 P3 Mo2 116.3(3) . . ?
C61 P3 C71 104.1(4) . . ?
C71 P3 Mo2 114.3(3) . . ?
O12 S2 O11 118.8(4) . . ?
O12 S2 N7 115.3(4) . . ?
O12 S2 C102 103.5(4) . . ?
O11 S2 N7 109.8(4) . . ?
O11 S2 C102 105.5(5) . . ?
N7 S2 C102 101.7(5) . . ?
O16 S4 O15 118.1(4) . . ?
O16 S4 N8 110.8(4) . . ?
O16 S4 C104 103.8(4) . . ?
O15 S4 N8 115.9(4) . . ?
O15 S4 C104 105.0(5) . . ?
N8 S4 C104 100.6(5) . . ?
B2 N4 P3 122.4(5) . . ?
B2 N4 C51 123.3(7) . . ?
C51 N4 P3 114.1(5) . . ?
C54 N6 H6 107.3 . . ?
C54 N6 C53 110.1(6) . . ?
C54 N6 B2 110.6(6) . . ?
C53 N6 H6 107.3 . . ?
C53 N6 B2 114.1(6) . . ?
B2 N6 H6 107.3 . . ?
C56 N5 P4 116.7(5) . . ?
B2 N5 P4 127.0(6) . . ?
B2 N5 C56 115.4(7) . . ?
O1 C7 Mo1 178.0(8) . . ?
S1 N7 S2 126.7(5) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C11 120.3(9) . . ?
C26 C21 P1 122.5(7) . . ?
C26 C21 C22 118.5(8) . . ?
C22 C21 P1 118.9(6) . . ?
C16 C11 P1 123.1(6) . . ?
C12 C11 P1 118.4(6) . . ?
C12 C11 C16 118.5(8) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(9) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(8) . . ?
O8 C60 Mo2 177.4(9) . . ?
N5 C56 H56A 109.2 . . ?
N5 C56 H56B 109.2 . . ?
N5 C56 C55 111.9(7) . . ?
H56A C56 H56B 107.9 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C56 C55 C54 111.3(7) . . ?
H55A C55 H55B 108.0 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C32 C31 P2 124.4(6) . . ?
C32 C31 C36 118.4(8) . . ?
C36 C31 P2 116.9(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(8) . . ?
C31 C32 H32 119.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(9) . . ?
C13 C12 H12 119.2 . . ?
C42 C41 P2 120.8(6) . . ?
C46 C41 P2 120.6(7) . . ?
C46 C41 C42 118.2(8) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C74 C73 C72 119.4(9) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(8) . . ?
C36 C35 H35 119.8 . . ?
O6 C58 Mo2 176.7(8) . . ?
C81 C86 H86 119.3 . . ?
C81 C86 C85 121.4(8) . . ?
C85 C86 H86 119.3 . . ?
C95 C96 H96 119.9 . . ?
C95 C96 C91 120.1(9) . . ?
C91 C96 H96 119.9 . . ?
C21 C26 C25 120.0(9) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C84 C83 H83 119.8 . . ?
C84 C83 C82 120.4(8) . . ?
C82 C83 H83 119.8 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.1(8) . . ?
C85 C84 H84 120.0 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(8) . . ?
C23 C24 H24 120.1 . . ?
F2 C101 S1 111.1(7) . . ?
F2 C101 F1 107.7(8) . . ?
F3 C101 S1 111.5(7) . . ?
F3 C101 F2 109.0(8) . . ?
F3 C101 F1 108.0(8) . . ?
F1 C101 S1 109.3(7) . . ?
C66 C61 P3 123.3(7) . . ?
C66 C61 C62 118.1(8) . . ?
C62 C61 P3 118.4(6) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(8) . . ?
C43 C42 H42 120.2 . . ?
C96 C95 H95 119.7 . . ?
C94 C95 C96 120.6(9) . . ?
C94 C95 H95 119.7 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(10) . . ?
C14 C13 H13 120.4 . . ?
C96 C91 P4 119.6(6) . . ?
C92 C91 P4 121.0(6) . . ?
C92 C91 C96 118.8(8) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C71 121.1(9) . . ?
O5 C57 Mo2 176.2(8) . . ?
C94 C93 H93 120.3 . . ?
C94 C93 C92 119.3(9) . . ?
C92 C93 H93 120.3 . . ?
O7 C59 Mo2 175.9(8) . . ?
N6 C54 C55 109.9(7) . . ?
N6 C54 H54A 109.7 . . ?
N6 C54 H54B 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
N6 C53 H53A 110.5 . . ?
N6 C53 H53B 110.5 . . ?
N6 C53 C52 106.3(7) . . ?
H53A C53 H53B 108.7 . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C86 C81 P4 117.0(6) . . ?
C86 C81 C82 119.2(8) . . ?
C82 C81 P4 123.5(6) . . ?
O3 C9 Mo1 175.4(8) . . ?
C61 C66 H66 119.2 . . ?
C65 C66 C61 121.6(10) . . ?
C65 C66 H66 119.2 . . ?
S3 N8 S4 125.3(5) . . ?
C33 C34 C35 119.3(8) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(9) . . ?
C73 C72 H72 119.8 . . ?
C73 C72 C71 120.4(9) . . ?
C71 C72 H72 119.8 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 119.9(9) . . ?
C14 C15 H15 120.0 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.7(9) . . ?
C63 C62 H62 119.6 . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.4(9) . . ?
C75 C74 H74 119.8 . . ?
F11 C104 S4 110.9(7) . . ?
F11 C104 F12 108.2(8) . . ?
F12 C104 S4 108.7(7) . . ?
F10 C104 S4 111.2(7) . . ?
F10 C104 F11 108.7(9) . . ?
F10 C104 F12 109.1(9) . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.2(10) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.9(9) . . ?
C65 C64 H64 120.6 . . ?
C76 C71 P3 123.5(7) . . ?
C76 C71 C72 118.2(8) . . ?
C72 C71 P3 118.2(6) . . ?
C66 C65 C64 119.4(10) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
F4 C102 S2 111.3(7) . . ?
F4 C102 F5 107.7(8) . . ?
F4 C102 F6 108.3(9) . . ?
F5 C102 S2 110.7(7) . . ?
F6 C102 S2 111.2(8) . . ?
F6 C102 F5 107.6(8) . . ?
C83 C82 C81 119.2(8) . . ?
C83 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C86 C85 C84 119.6(8) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.2 . . ?
C51 C52 C53 110.1(7) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C95 C94 H94 119.8 . . ?
C93 C94 C95 120.5(9) . . ?
C93 C94 H94 119.8 . . ?
O4 C10 Mo1 175.1(8) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(8) . . ?
C45 C46 H46 119.7 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(8) . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.2(9) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C31 C36 C35 120.9(8) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C76 C75 C74 120.4(9) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
O2 C8 Mo1 175.2(7) . . ?
C91 C92 C93 120.7(9) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 H92 119.7 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.9(9) . . ?
C43 C44 H44 120.1 . . ?
F9 C103 S3 109.5(7) . . ?
F7 C103 S3 111.8(7) . . ?
F7 C103 F9 106.1(9) . . ?
F8 C103 S3 111.7(8) . . ?
F8 C103 F9 107.4(9) . . ?
F8 C103 F7 110.0(8) . . ?
C42 C43 C44 121.2(9) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14 119.8 . . ?
N4 B2 N6 117.4(7) . . ?
N4 B2 N5 131.3(8) . . ?
N5 B2 N6 111.3(7) . . ?
N4 C51 C52 111.9(7) . . ?
N4 C51 H51A 109.2 . . ?
N4 C51 H51B 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
Cl2 C105 H10A 108.7 . . ?
Cl2 C105 H10B 108.7 . . ?
Cl1 C105 Cl2 114.3(8) . . ?
Cl1 C105 H10A 108.7 . . ?
Cl1 C105 H10B 108.7 . . ?
H10A C105 H10B 107.6 . . ?
Cl2 C106 H10C 108.8 . . ?
Cl2 C106 H10D 108.8 . . ?
Cl1 C106 Cl2 113.9(11) . . ?
Cl1 C106 H10C 108.8 . . ?
Cl1 C106 H10D 108.8 . . ?
H10C C106 H10D 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
