#------------------------------------------------------------------------------ #$Date: 2020-08-29 04:43:12 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255727 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705306.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7705306 loop_ _publ_author_name 'Wree, Jan-Lucas' 'Cifty\"urek, Engin' 'Zanders, David' 'Boysen, Nils' 'Kostka, Aleksander' 'Rogalla, Detlef' 'Kasischke, Maren' 'Ostendorf, Andreas' 'Schierbaum, Klaus' 'Devi, Anjana' _publ_section_title ; A new metalorganic chemical vapor deposition process for MoS2 with a 1,4-diazabutadienyl stabilized molybdenum precursor and elemental sulfur ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02471F _journal_year 2020 _chemical_formula_moiety 'C18 H38 Mo N4' _chemical_formula_sum 'C18 H38 Mo N4' _chemical_formula_weight 406.46 _chemical_name_common '[Mo(NtBu)2(tBu2DAD)]' _chemical_name_systematic 1,4-ditertbutyl-1,4-diazabutadienyl-bis(tertbutylimido)molybdenum(VI) _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-04-17 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2020-04-17 deposited with the CCDC. 2020-08-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.033(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3048(2) _cell_length_b 10.5005(3) _cell_length_c 20.7712(5) _cell_measurement_reflns_used 15488 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 76.7550 _cell_measurement_theta_min 4.2140 _cell_volume 2244.41(9) _computing_cell_refinement 'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -69.00 25.00 0.50 0.25 -- -47.64 75.00 36.00 188 2 \w -119.00 -26.00 0.50 0.25 -- -47.64 -75.00 -91.00 186 3 \w 26.00 119.00 0.50 0.25 -- 47.64 75.00 36.00 186 4 \w -24.00 70.00 0.50 0.25 -- 47.64 -75.00 -91.00 188 5 \w -159.00 -64.00 0.50 1.00 -- -86.25 -75.00 -91.00 190 6 \w -95.00 -13.00 0.50 1.00 -- -86.25 75.00 36.00 164 7 \w 35.00 101.00 0.50 1.00 -- 107.75 -75.00 -91.00 132 8 \w 86.00 156.00 0.50 1.00 -- 107.75 75.00 36.00 140 9 \w -23.00 27.00 0.50 0.25 -- -47.64 19.00 -30.00 100 10 \w -118.00 -74.00 0.50 0.25 -- -47.64-125.00 -30.00 88 11 \w -116.00 -76.00 0.50 0.25 -- -47.64-125.00 60.00 80 12 \w -48.00 -23.00 0.50 1.00 -- -86.25 45.00 0.00 50 13 \w -48.00 -23.00 0.50 1.00 -- -86.25 45.00 120.00 50 14 \w -48.00 -15.00 0.50 1.00 -- -86.25 45.00-120.00 66 15 \w 35.00 67.00 0.50 1.00 -- 107.75 -61.00 30.00 64 16 \w 96.00 176.00 0.50 1.00 -- 107.75 45.00 0.00 160 17 \w 117.00 144.00 0.50 1.00 -- 107.75 45.00 -30.00 54 18 \w 38.00 72.00 0.50 1.00 -- 107.75 -61.00 150.00 68 19 \w 37.00 73.00 0.50 1.00 -- 107.75 -61.00 0.00 72 20 \w 36.00 69.00 0.50 1.00 -- 107.75 -61.00-180.00 66 21 \w 37.00 106.00 0.50 1.00 -- 107.75-125.00 0.00 138 22 \w 116.00 165.00 0.50 1.00 -- 107.75 45.00-120.00 98 23 \w 36.00 62.00 0.50 1.00 -- 107.75 -61.00 60.00 52 24 \w 82.00 108.00 0.50 1.00 -- 107.75-125.00-150.00 52 25 \w 67.00 108.00 0.50 1.00 -- 107.75 -77.00 30.00 82 26 \w 38.00 69.00 0.50 1.00 -- 107.75-125.00-150.00 62 27 \w 41.00 73.00 0.50 1.00 -- 107.75 -61.00 90.00 64 28 \w 36.00 62.00 0.50 1.00 -- 107.75 -61.00 120.00 52 29 \w 150.00 178.00 0.50 1.00 -- 107.75 45.00 -30.00 56 30 \w 47.00 72.00 0.50 1.00 -- 107.75 -61.00-150.00 50 31 \w 39.00 105.00 0.50 1.00 -- 107.75 -77.00 90.00 132 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0746313000 _diffrn_orient_matrix_UB_12 0.0739509000 _diffrn_orient_matrix_UB_13 0.0542845000 _diffrn_orient_matrix_UB_21 0.1296254000 _diffrn_orient_matrix_UB_22 -0.0365571000 _diffrn_orient_matrix_UB_23 -0.0287652000 _diffrn_orient_matrix_UB_31 -0.0063936000 _diffrn_orient_matrix_UB_32 0.1213304000 _diffrn_orient_matrix_UB_33 -0.0417338000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_unetI/netI 0.0154 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 23512 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.761 _diffrn_reflns_theta_min 4.263 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 4.800 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.374 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.203 _exptl_crystal_description prism _exptl_crystal_F_000 864 _exptl_crystal_size_max 0.275 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.061 _refine_diff_density_max 0.428 _refine_diff_density_min -0.708 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 259 _refine_ls_number_reflns 4676 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0307 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.9937P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0829 _refine_ls_wR_factor_ref 0.0838 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4423 _reflns_number_total 4676 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02471f2.cif _cod_data_source_block jlw_modad_010 _cod_database_code 7705306 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C18 H38 Mo1 N4 ' _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. ; _shelx_estimated_absorpt_t_max 0.758 _shelx_estimated_absorpt_t_min 0.352 _diffrn_oxdiff_ac4_digest_frames ; 01b4f2c5f11023e05ce2992840d79204c50313006bb ; _reflns_odcompleteness_completeness 99.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 71.98 _olex2_refinement_description ; 1. Fixed Uiso At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C3-C19 \\sim C3-C19A with sigma of 0.02 C3-C17 \\sim C3-C17A with sigma of 0.02 C3-C18 \\sim C3-C18A with sigma of 0.02 3. Others Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C19A)=Sof(H19D)=Sof(H19E)= Sof(H19F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1) Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)= Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1) 4.a Idealised Me refined as rotating group: C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A, H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B, H18C), C17A(H17D,H17E,H17F), C19A(H19D,H19E,H19F), C18A(H18D,H18E,H18F) ; _shelx_res_file ; TITL jlw_modad_010_a.res in P2(1)/c jlw_modad_010.res created by SHELXL-2018/3 at 11:10:21 on 17-Apr-2020 REM Old TITL jlw_modad_010_a.res in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.086, Rweak 0.003, Alpha 0.027 REM 0.818 for 266 systematic absences, Orientation as input REM Formula found by SHELXT: C18 N4 Mo REM ##### CELL 1.54184 10.3048 10.5005 20.7712 90 93.033 90 ZERR 4 0.0002 0.0003 0.0005 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Mo N UNIT 72 152 4 16 SADI C3 C19 C3 C19A SADI C3 C17 C3 C17A SADI C3 C18 C3 C18A L.S. 40 PLAN 14 SIZE 0.061 0.15 0.275 CONF BOND list 4 MORE -1 BOND $H fmap 2 ACTA OMIT -6 6 13 OMIT 5 0 10 REM REM REM WGHT 0.044300 1.993700 FVAR 0.38000 0.63927 MO1 3 0.273434 0.326032 0.585051 11.00000 0.03153 0.02909 = 0.02526 0.00083 -0.00052 0.00546 C1 1 0.338091 0.402702 0.477801 11.00000 0.04015 0.04353 = 0.03297 0.00435 0.00049 0.00505 N1 4 0.287318 0.285081 0.490871 11.00000 0.03627 0.03534 = 0.03006 0.00014 -0.00049 0.00781 N2 4 0.203205 0.496330 0.554430 11.00000 0.03769 0.03049 = 0.03396 -0.00028 -0.00173 0.00563 C2 1 0.295123 0.509737 0.510026 11.00000 0.04066 0.03787 = 0.03840 0.00327 -0.00099 0.00187 N3 4 0.158557 0.234320 0.622801 11.00000 0.04594 0.03625 = 0.03144 0.00136 0.00216 0.00455 C3 1 0.088433 0.154018 0.665814 11.00000 0.04438 0.04861 = 0.03834 0.00686 0.00233 -0.00822 N4 4 0.425386 0.332994 0.627625 11.00000 0.04259 0.03863 = 0.03349 -0.00441 -0.00408 0.00964 C4 1 0.529396 0.309836 0.676504 11.00000 0.03622 0.03942 = 0.03098 0.00129 -0.00487 0.00184 C7 1 0.639211 0.402657 0.667962 11.00000 0.06576 0.10486 = 0.08347 0.03807 -0.02584 -0.03024 AFIX 137 H7A 2 0.677720 0.386270 0.627700 11.00000 -1.50000 H7B 2 0.703652 0.392592 0.702684 11.00000 -1.50000 H7C 2 0.606028 0.488080 0.668076 11.00000 -1.50000 AFIX 0 C9 1 0.105820 0.707471 0.532339 11.00000 0.09213 0.04345 = 0.05634 0.00036 -0.00117 0.02888 AFIX 137 H9A 2 0.184034 0.740982 0.515747 11.00000 -1.50000 H9B 2 0.058046 0.775184 0.551189 11.00000 -1.50000 H9C 2 0.053578 0.669376 0.497871 11.00000 -1.50000 AFIX 0 H2 2 0.338681 0.597595 0.506354 11.00000 0.04987 C8 1 0.015807 0.557599 0.611264 11.00000 0.04945 0.05078 = 0.08275 -0.01302 0.01399 0.01195 AFIX 137 H8A 2 -0.041997 0.527205 0.576884 11.00000 -1.50000 H8B 2 -0.025416 0.625182 0.633671 11.00000 -1.50000 H8C 2 0.036506 0.489197 0.640706 11.00000 -1.50000 AFIX 0 H1 2 0.418175 0.414422 0.447780 11.00000 0.04506 C6 1 0.577517 0.174943 0.668665 11.00000 0.09209 0.05875 = 0.10119 -0.01686 -0.05356 0.03242 AFIX 137 H6A 2 0.506902 0.116534 0.673164 11.00000 -1.50000 H6B 2 0.644951 0.157406 0.701117 11.00000 -1.50000 H6C 2 0.611243 0.165264 0.626737 11.00000 -1.50000 AFIX 0 C5 1 0.479023 0.328463 0.742491 11.00000 0.07157 0.15330 = 0.03503 -0.00622 -0.00623 0.02765 AFIX 137 H5A 2 0.448023 0.414165 0.746493 11.00000 -1.50000 H5B 2 0.547759 0.313174 0.774573 11.00000 -1.50000 H5C 2 0.409132 0.269943 0.748529 11.00000 -1.50000 AFIX 0 C11 1 0.261907 0.190975 0.383087 11.00000 0.06377 0.05244 = 0.03084 -0.00580 0.00159 0.01412 AFIX 137 H11A 2 0.169048 0.197588 0.383576 11.00000 -1.50000 H11B 2 0.284445 0.118937 0.357503 11.00000 -1.50000 H11C 2 0.296345 0.267110 0.364922 11.00000 -1.50000 AFIX 0 C12 1 0.466700 0.155349 0.451942 11.00000 0.04252 0.05518 = 0.06376 -0.00723 0.00745 0.01511 AFIX 137 H12A 2 0.504240 0.223936 0.428679 11.00000 -1.50000 H12B 2 0.485283 0.075943 0.431455 11.00000 -1.50000 H12C 2 0.502960 0.154573 0.495476 11.00000 -1.50000 AFIX 0 C13 1 0.257285 0.058524 0.482585 11.00000 0.05135 0.03784 = 0.03950 -0.00404 -0.00151 0.00978 AFIX 137 H13A 2 0.293613 0.047179 0.525721 11.00000 -1.50000 H13B 2 0.273882 -0.015960 0.457513 11.00000 -1.50000 H13C 2 0.165215 0.071567 0.483646 11.00000 -1.50000 AFIX 0 C14 1 0.319306 0.173844 0.452286 11.00000 0.03920 0.04125 = 0.03299 -0.00343 0.00065 0.01369 C15 1 0.140428 0.607262 0.583468 11.00000 0.05059 0.03324 = 0.04185 -0.00578 -0.00234 0.00940 C16 1 0.230171 0.661540 0.637200 11.00000 0.06927 0.05317 = 0.05235 -0.01710 -0.00538 0.00171 AFIX 137 H16A 2 0.247765 0.597383 0.669414 11.00000 -1.50000 H16B 2 0.189139 0.733272 0.656319 11.00000 -1.50000 H16C 2 0.310215 0.688201 0.619758 11.00000 -1.50000 AFIX 0 PART 1 C19 1 -0.025268 0.100126 0.628000 21.00000 0.07429 0.11100 = 0.06334 0.00683 -0.00777 -0.04831 AFIX 137 H19A 2 -0.078361 0.168246 0.610533 21.00000 -1.50000 H19B 2 -0.075380 0.048419 0.655606 21.00000 -1.50000 H19C 2 0.004554 0.048931 0.593455 21.00000 -1.50000 AFIX 0 C17 1 0.039051 0.241626 0.719459 21.00000 0.12693 0.09295 = 0.05180 -0.00525 0.05041 -0.03132 AFIX 137 H17A 2 0.111953 0.278716 0.743284 21.00000 -1.50000 H17B 2 -0.011282 0.192380 0.748046 21.00000 -1.50000 H17C 2 -0.014077 0.307995 0.700241 21.00000 -1.50000 AFIX 0 C18 1 0.175908 0.058047 0.697100 21.00000 0.06995 0.09575 = 0.14404 0.08834 -0.00078 -0.00754 AFIX 137 H18A 2 0.204744 -0.000083 0.665171 21.00000 -1.50000 H18B 2 0.130039 0.011938 0.728704 21.00000 -1.50000 H18C 2 0.249708 0.100007 0.717730 21.00000 -1.50000 AFIX 0 PART 2 C17A 1 0.141216 0.179800 0.735070 -21.00000 0.18383 0.12970 = 0.04563 0.01162 0.02866 -0.08285 AFIX 137 H17D 2 0.232140 0.159517 0.738843 -21.00000 -1.50000 H17E 2 0.095372 0.127967 0.764422 -21.00000 -1.50000 H17F 2 0.129153 0.268041 0.745262 -21.00000 -1.50000 AFIX 0 C19A 1 -0.053210 0.166007 0.655749 -21.00000 0.04099 0.08978 = 0.17879 0.04528 0.01335 0.00577 AFIX 137 H19D 2 -0.079723 0.249313 0.668835 -21.00000 -1.50000 H19E 2 -0.094910 0.102823 0.680904 -21.00000 -1.50000 H19F 2 -0.077566 0.153719 0.610929 -21.00000 -1.50000 AFIX 0 C18A 1 0.130491 0.013622 0.655008 -21.00000 0.09620 0.04759 = 0.09920 0.03729 0.04359 0.01266 AFIX 137 H18D 2 0.100489 -0.013378 0.612641 -21.00000 -1.50000 H18E 2 0.093402 -0.040038 0.686632 -21.00000 -1.50000 H18F 2 0.223526 0.007675 0.659085 -21.00000 -1.50000 AFIX 0 HKLF 4 REM jlw_modad_010_a.res in P2(1)/c REM wR2 = 0.0838, GooF = S = 1.079, Restrained GooF = 1.081 for all data REM R1 = 0.0307 for 4423 Fo > 4sig(Fo) and 0.0320 for all 4676 data REM 259 parameters refined using 3 restraints END WGHT 0.0443 1.9938 REM Highest difference peak 0.428, deepest hole -0.708, 1-sigma level 0.065 Q1 1 0.6512 0.3165 0.6448 11.00000 0.05 0.43 Q2 1 0.5159 0.4072 0.7217 11.00000 0.05 0.40 Q3 1 0.3134 0.2744 0.5277 11.00000 0.05 0.39 Q4 1 0.2512 0.3146 0.5286 11.00000 0.05 0.38 Q5 1 0.2167 0.4388 0.5890 11.00000 0.05 0.37 Q6 1 0.2153 0.6223 0.5966 11.00000 0.05 0.37 Q7 1 0.3303 0.6550 0.6353 11.00000 0.05 0.36 Q8 1 0.2009 0.4209 0.5769 11.00000 0.05 0.36 Q9 1 0.5015 0.1744 0.7034 11.00000 0.05 0.34 Q10 1 0.2202 0.2820 0.6398 11.00000 0.05 0.33 Q11 1 0.1353 0.4256 0.5176 11.00000 0.05 0.27 Q12 1 0.0912 0.6064 0.6308 11.00000 0.05 0.26 Q13 1 0.1705 0.3259 0.4895 11.00000 0.05 0.25 Q14 1 0.2354 0.2150 0.6096 11.00000 0.05 0.25 ; _shelx_res_checksum 41836 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.313 _oxdiff_exptl_absorpt_empirical_full_min 0.814 _publcif_funding_html ; ; 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' 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 0.27343(2) 0.32603(2) 0.58505(2) 0.02870(8) Uani 1 1 d . . . . . C1 C 0.3381(2) 0.4027(2) 0.47780(12) 0.0389(5) Uani 1 1 d . . . . . N1 N 0.28732(19) 0.2851(2) 0.49087(9) 0.0340(4) Uani 1 1 d . . . . . N2 N 0.20321(19) 0.49633(18) 0.55443(9) 0.0342(4) Uani 1 1 d . . . . . C2 C 0.2951(2) 0.5097(2) 0.51003(12) 0.0391(5) Uani 1 1 d . . . . . N3 N 0.1586(2) 0.2343(2) 0.62280(9) 0.0379(4) Uani 1 1 d . . . . . C3 C 0.0884(3) 0.1540(3) 0.66581(13) 0.0438(6) Uani 1 1 d D . . . . N4 N 0.4254(2) 0.33299(19) 0.62763(10) 0.0385(5) Uani 1 1 d . . . . . C4 C 0.5294(2) 0.3098(2) 0.67650(12) 0.0358(5) Uani 1 1 d . . . . . C7 C 0.6392(4) 0.4027(5) 0.6680(2) 0.0858(14) Uani 1 1 d . . . . . H7A H 0.677720 0.386270 0.627700 0.129 Uiso 1 1 calc R U . . . H7B H 0.703652 0.392592 0.702684 0.129 Uiso 1 1 calc R U . . . H7C H 0.606028 0.488080 0.668076 0.129 Uiso 1 1 calc R U . . . C9 C 0.1058(4) 0.7075(3) 0.53234(16) 0.0642(9) Uani 1 1 d . . . . . H9A H 0.184034 0.740982 0.515747 0.096 Uiso 1 1 calc R U . . . H9B H 0.058046 0.775184 0.551189 0.096 Uiso 1 1 calc R U . . . H9C H 0.053578 0.669376 0.497871 0.096 Uiso 1 1 calc R U . . . H2 H 0.339(3) 0.598(3) 0.5064(15) 0.050(8) Uiso 1 1 d . . . . . C8 C 0.0158(3) 0.5576(3) 0.61126(18) 0.0606(8) Uani 1 1 d . . . . . H8A H -0.041997 0.527205 0.576884 0.091 Uiso 1 1 calc R U . . . H8B H -0.025416 0.625182 0.633671 0.091 Uiso 1 1 calc R U . . . H8C H 0.036506 0.489197 0.640706 0.091 Uiso 1 1 calc R U . . . H1 H 0.418(3) 0.414(3) 0.4478(14) 0.045(8) Uiso 1 1 d . . . . . C6 C 0.5775(4) 0.1749(3) 0.6687(2) 0.0861(15) Uani 1 1 d . . . . . H6A H 0.506902 0.116534 0.673164 0.129 Uiso 1 1 calc R U . . . H6B H 0.644951 0.157406 0.701117 0.129 Uiso 1 1 calc R U . . . H6C H 0.611243 0.165264 0.626737 0.129 Uiso 1 1 calc R U . . . C5 C 0.4790(4) 0.3285(5) 0.74249(17) 0.0870(15) Uani 1 1 d . . . . . H5A H 0.448023 0.414165 0.746493 0.130 Uiso 1 1 calc R U . . . H5B H 0.547759 0.313174 0.774573 0.130 Uiso 1 1 calc R U . . . H5C H 0.409132 0.269943 0.748529 0.130 Uiso 1 1 calc R U . . . C11 C 0.2619(3) 0.1910(3) 0.38309(13) 0.0491(7) Uani 1 1 d . . . . . H11A H 0.169048 0.197588 0.383576 0.074 Uiso 1 1 calc R U . . . H11B H 0.284445 0.118937 0.357503 0.074 Uiso 1 1 calc R U . . . H11C H 0.296345 0.267110 0.364922 0.074 Uiso 1 1 calc R U . . . C12 C 0.4667(3) 0.1553(3) 0.45194(17) 0.0537(7) Uani 1 1 d . . . . . H12A H 0.504240 0.223936 0.428679 0.080 Uiso 1 1 calc R U . . . H12B H 0.485283 0.075943 0.431455 0.080 Uiso 1 1 calc R U . . . H12C H 0.502960 0.154573 0.495476 0.080 Uiso 1 1 calc R U . . . C13 C 0.2573(3) 0.0585(2) 0.48259(13) 0.0430(6) Uani 1 1 d . . . . . H13A H 0.293613 0.047179 0.525721 0.065 Uiso 1 1 calc R U . . . H13B H 0.273882 -0.015960 0.457513 0.065 Uiso 1 1 calc R U . . . H13C H 0.165215 0.071567 0.483646 0.065 Uiso 1 1 calc R U . . . C14 C 0.3193(3) 0.1738(2) 0.45229(12) 0.0379(5) Uani 1 1 d . . . . . C15 C 0.1404(3) 0.6073(2) 0.58347(13) 0.0421(6) Uani 1 1 d . . . . . C16 C 0.2302(4) 0.6615(3) 0.63720(16) 0.0586(8) Uani 1 1 d . . . . . H16A H 0.247765 0.597383 0.669414 0.088 Uiso 1 1 calc R U . . . H16B H 0.189139 0.733272 0.656319 0.088 Uiso 1 1 calc R U . . . H16C H 0.310215 0.688201 0.619758 0.088 Uiso 1 1 calc R U . . . C19 C -0.0253(9) 0.1001(11) 0.6280(3) 0.083(3) Uani 0.639(15) 1 d D . P A 1 H19A H -0.078361 0.168246 0.610533 0.125 Uiso 0.639(15) 1 calc R U P A 1 H19B H -0.075380 0.048419 0.655606 0.125 Uiso 0.639(15) 1 calc R U P A 1 H19C H 0.004554 0.048931 0.593455 0.125 Uiso 0.639(15) 1 calc R U P A 1 C17 C 0.0391(11) 0.2416(8) 0.7195(4) 0.089(3) Uani 0.639(15) 1 d D . P A 1 H17A H 0.111953 0.278716 0.743284 0.133 Uiso 0.639(15) 1 calc R U P A 1 H17B H -0.011282 0.192380 0.748046 0.133 Uiso 0.639(15) 1 calc R U P A 1 H17C H -0.014077 0.307995 0.700241 0.133 Uiso 0.639(15) 1 calc R U P A 1 C18 C 0.1759(7) 0.0580(11) 0.6971(7) 0.103(5) Uani 0.639(15) 1 d D . P A 1 H18A H 0.204744 -0.000083 0.665171 0.155 Uiso 0.639(15) 1 calc R U P A 1 H18B H 0.130039 0.011938 0.728704 0.155 Uiso 0.639(15) 1 calc R U P A 1 H18C H 0.249708 0.100007 0.717730 0.155 Uiso 0.639(15) 1 calc R U P A 1 C17A C 0.141(3) 0.180(2) 0.7351(5) 0.119(11) Uani 0.361(15) 1 d D . P A 2 H17D H 0.232140 0.159517 0.738843 0.178 Uiso 0.361(15) 1 calc R U P A 2 H17E H 0.095372 0.127967 0.764422 0.178 Uiso 0.361(15) 1 calc R U P A 2 H17F H 0.129153 0.268041 0.745262 0.178 Uiso 0.361(15) 1 calc R U P A 2 C19A C -0.0532(10) 0.1660(17) 0.6557(14) 0.103(8) Uani 0.361(15) 1 d D . P A 2 H19D H -0.079723 0.249313 0.668835 0.154 Uiso 0.361(15) 1 calc R U P A 2 H19E H -0.094910 0.102823 0.680904 0.154 Uiso 0.361(15) 1 calc R U P A 2 H19F H -0.077566 0.153719 0.610929 0.154 Uiso 0.361(15) 1 calc R U P A 2 C18A C 0.1305(18) 0.0136(10) 0.6550(9) 0.080(5) Uani 0.361(15) 1 d D . P A 2 H18D H 0.100489 -0.013378 0.612641 0.119 Uiso 0.361(15) 1 calc R U P A 2 H18E H 0.093402 -0.040038 0.686632 0.119 Uiso 0.361(15) 1 calc R U P A 2 H18F H 0.223526 0.007675 0.659085 0.119 Uiso 0.361(15) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.03153(11) 0.02909(11) 0.02526(11) 0.00083(6) -0.00052(7) 0.00546(6) C1 0.0402(12) 0.0435(13) 0.0330(11) 0.0044(10) 0.0005(9) 0.0051(10) N1 0.0363(10) 0.0353(10) 0.0301(9) 0.0001(8) -0.0005(7) 0.0078(8) N2 0.0377(10) 0.0305(9) 0.0340(9) -0.0003(8) -0.0017(8) 0.0056(8) C2 0.0407(12) 0.0379(13) 0.0384(12) 0.0033(10) -0.0010(10) 0.0019(10) N3 0.0459(11) 0.0362(11) 0.0314(10) 0.0014(8) 0.0022(8) 0.0046(9) C3 0.0444(14) 0.0486(15) 0.0383(13) 0.0069(11) 0.0023(11) -0.0082(11) N4 0.0426(11) 0.0386(11) 0.0335(10) -0.0044(8) -0.0041(9) 0.0096(8) C4 0.0362(12) 0.0394(13) 0.0310(11) 0.0013(9) -0.0049(9) 0.0018(9) C7 0.066(2) 0.105(3) 0.083(3) 0.038(2) -0.0258(19) -0.030(2) C9 0.092(2) 0.0434(16) 0.0563(18) 0.0004(14) -0.0012(17) 0.0289(17) C8 0.0494(16) 0.0508(17) 0.083(2) -0.0130(16) 0.0140(15) 0.0120(13) C6 0.092(3) 0.059(2) 0.101(3) -0.0169(19) -0.054(3) 0.0324(19) C5 0.072(2) 0.153(5) 0.0350(17) -0.0062(19) -0.0062(16) 0.028(2) C11 0.0638(18) 0.0524(16) 0.0308(13) -0.0058(11) 0.0016(12) 0.0141(13) C12 0.0425(15) 0.0552(17) 0.0638(19) -0.0072(14) 0.0074(13) 0.0151(12) C13 0.0514(14) 0.0378(13) 0.0395(13) -0.0040(10) -0.0015(11) 0.0098(11) C14 0.0392(13) 0.0412(14) 0.0330(12) -0.0034(9) 0.0007(10) 0.0137(10) C15 0.0506(14) 0.0332(12) 0.0419(13) -0.0058(10) -0.0023(11) 0.0094(11) C16 0.069(2) 0.0532(18) 0.0524(17) -0.0171(13) -0.0054(15) 0.0017(14) C19 0.074(5) 0.111(7) 0.063(4) 0.007(4) -0.008(3) -0.048(5) C17 0.127(8) 0.093(5) 0.052(4) -0.005(3) 0.050(5) -0.031(5) C18 0.070(4) 0.096(7) 0.144(10) 0.088(8) -0.001(5) -0.008(4) C17A 0.18(2) 0.130(18) 0.046(6) 0.012(7) 0.029(9) -0.083(17) C19A 0.041(6) 0.090(11) 0.18(2) 0.045(12) 0.013(8) 0.006(6) C18A 0.096(11) 0.048(6) 0.099(10) 0.037(6) 0.044(8) 0.013(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 2 -2 1 0.0619 1 -2 -1 0.0764 -1 2 1 0.0738 -5 2 -7 0.0308 5 -2 7 0.0292 -3 -6 5 0.0657 3 6 -5 0.0846 6 2 3 0.0381 0 -5 9 0.0657 3 2 -12 0.1299 -2 -6 -5 0.0636 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 C1 Mo1 C2 32.41(8) . . ? N1 Mo1 C1 33.41(9) . . ? N1 Mo1 N2 85.75(8) . . ? N1 Mo1 C2 62.99(8) . . ? N2 Mo1 C1 62.66(8) . . ? N2 Mo1 C2 33.05(8) . . ? N3 Mo1 C1 143.14(9) . . ? N3 Mo1 N1 113.79(9) . . ? N3 Mo1 N2 112.96(9) . . ? N3 Mo1 C2 142.41(9) . . ? N3 Mo1 N4 113.85(10) . . ? N4 Mo1 C1 99.38(9) . . ? N4 Mo1 N1 112.95(9) . . ? N4 Mo1 N2 114.60(9) . . ? N4 Mo1 C2 100.08(9) . . ? Mo1 C1 H1 144.2(16) . . ? N1 C1 Mo1 53.87(12) . . ? N1 C1 C2 119.8(2) . . ? N1 C1 H1 122.2(16) . . ? C2 C1 Mo1 73.99(15) . . ? C2 C1 H1 117.6(17) . . ? C1 N1 Mo1 92.71(15) . . ? C1 N1 C14 120.7(2) . . ? C14 N1 Mo1 136.99(16) . . ? C2 N2 Mo1 93.11(14) . . ? C2 N2 C15 122.0(2) . . ? C15 N2 Mo1 136.67(16) . . ? Mo1 C2 H2 142.3(18) . . ? C1 C2 Mo1 73.60(15) . . ? C1 C2 H2 122.4(17) . . ? N2 C2 Mo1 53.84(12) . . ? N2 C2 C1 119.5(2) . . ? N2 C2 H2 117.6(17) . . ? C3 N3 Mo1 166.17(18) . . ? N3 C3 C19 107.5(3) . . ? N3 C3 C17 106.9(3) . . ? N3 C3 C18 110.8(4) . . ? N3 C3 C17A 108.2(5) . . ? N3 C3 C19A 112.7(7) . . ? N3 C3 C18A 108.1(4) . . ? C19 C3 C17 109.0(5) . . ? C18 C3 C19 114.7(6) . . ? C18 C3 C17 107.7(6) . . ? C17A C3 C18A 102.4(10) . . ? C19A C3 C17A 114.7(12) . . ? C19A C3 C18A 110.1(9) . . ? C4 N4 Mo1 161.07(19) . . ? N4 C4 C7 109.8(2) . . ? N4 C4 C6 108.3(2) . . ? N4 C4 C5 109.7(2) . . ? C7 C4 C6 109.9(3) . . ? C5 C4 C7 108.7(3) . . ? C5 C4 C6 110.5(3) . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C9 H9A 109.5 . . ? C15 C9 H9B 109.5 . . ? C15 C9 H9C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C15 C8 H8A 109.5 . . ? C15 C8 H8B 109.5 . . ? C15 C8 H8C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C14 C11 H11A 109.5 . . ? C14 C11 H11B 109.5 . . ? C14 C11 H11C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C12 H12A 109.5 . . ? C14 C12 H12B 109.5 . . ? C14 C12 H12C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? N1 C14 C11 109.40(19) . . ? N1 C14 C12 110.8(2) . . ? N1 C14 C13 107.3(2) . . ? C12 C14 C11 110.1(2) . . ? C13 C14 C11 109.3(2) . . ? C13 C14 C12 109.8(2) . . ? N2 C15 C9 110.6(2) . . ? N2 C15 C8 106.3(2) . . ? N2 C15 C16 109.4(2) . . ? C9 C15 C8 109.2(3) . . ? C16 C15 C9 111.3(3) . . ? C16 C15 C8 109.9(3) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C3 C19 H19A 109.5 . . ? C3 C19 H19B 109.5 . . ? C3 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C3 C17 H17A 109.5 . . ? C3 C17 H17B 109.5 . . ? C3 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C3 C18 H18A 109.5 . . ? C3 C18 H18B 109.5 . . ? C3 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C3 C17A H17D 109.5 . . ? C3 C17A H17E 109.5 . . ? C3 C17A H17F 109.5 . . ? H17D C17A H17E 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? C3 C19A H19D 109.5 . . ? C3 C19A H19E 109.5 . . ? C3 C19A H19F 109.5 . . ? H19D C19A H19E 109.5 . . ? H19D C19A H19F 109.5 . . ? H19E C19A H19F 109.5 . . ? C3 C18A H18D 109.5 . . ? C3 C18A H18E 109.5 . . ? C3 C18A H18F 109.5 . . ? H18D C18A H18E 109.5 . . ? H18D C18A H18F 109.5 . . ? H18E C18A H18F 109.5 . . ? 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 C1 2.492(2) . ? Mo1 N1 2.0154(19) . ? Mo1 N2 2.0192(19) . ? Mo1 C2 2.497(3) . ? Mo1 N3 1.744(2) . ? Mo1 N4 1.759(2) . ? C1 N1 1.374(3) . ? C1 C2 1.392(4) . ? C1 H1 1.07(3) . ? N1 C14 1.464(3) . ? N2 C2 1.364(3) . ? N2 C15 1.477(3) . ? C2 H2 1.03(3) . ? N3 C3 1.449(3) . ? C3 C19 1.487(6) . ? C3 C17 1.551(7) . ? C3 C18 1.479(7) . ? C3 C17A 1.535(12) . ? C3 C19A 1.469(11) . ? C3 C18A 1.556(10) . ? N4 C4 1.457(3) . ? C4 C7 1.511(4) . ? C4 C6 1.512(4) . ? C4 C5 1.504(4) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C9 C15 1.524(4) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C8 C15 1.527(4) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C11 C14 1.536(4) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C12 C14 1.532(4) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C13 C14 1.521(4) . ? C15 C16 1.522(4) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C17A H17D 0.9600 . ? C17A H17E 0.9600 . ? C17A H17F 0.9600 . ? C19A H19D 0.9600 . ? C19A H19E 0.9600 . ? C19A H19F 0.9600 . ? C18A H18D 0.9600 . ? C18A H18E 0.9600 . ? C18A H18F 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mo1 C1 N1 C14 -151.5(2) . . . . ? Mo1 C1 C2 N2 -29.3(2) . . . . ? Mo1 N1 C14 C11 158.1(2) . . . . ? Mo1 N1 C14 C12 -80.3(3) . . . . ? Mo1 N1 C14 C13 39.6(3) . . . . ? Mo1 N2 C2 C1 35.5(2) . . . . ? Mo1 N2 C15 C9 -178.2(2) . . . . ? Mo1 N2 C15 C8 -59.8(3) . . . . ? Mo1 N2 C15 C16 58.8(3) . . . . ? Mo1 N3 C3 C19 -160.8(9) . . . . ? Mo1 N3 C3 C17 82.3(10) . . . . ? Mo1 N3 C3 C18 -34.8(11) . . . . ? Mo1 N3 C3 C17A 31.4(16) . . . . ? Mo1 N3 C3 C19A 159.3(14) . . . . ? Mo1 N3 C3 C18A -78.8(12) . . . . ? Mo1 N4 C4 C7 -169.4(5) . . . . ? Mo1 N4 C4 C6 70.6(6) . . . . ? Mo1 N4 C4 C5 -50.1(6) . . . . ? C1 Mo1 N3 C3 153.0(7) . . . . ? C1 Mo1 N4 C4 -160.0(5) . . . . ? C1 N1 C14 C11 -66.2(3) . . . . ? C1 N1 C14 C12 55.4(3) . . . . ? C1 N1 C14 C13 175.3(2) . . . . ? N1 Mo1 N3 C3 131.9(8) . . . . ? N1 Mo1 N4 C4 -128.1(5) . . . . ? N1 C1 C2 Mo1 29.46(19) . . . . ? N1 C1 C2 N2 0.2(4) . . . . ? N2 Mo1 N3 C3 -132.5(8) . . . . ? N2 Mo1 N4 C4 135.8(5) . . . . ? C2 Mo1 N3 C3 -152.1(7) . . . . ? C2 Mo1 N4 C4 167.1(5) . . . . ? C2 C1 N1 Mo1 -35.8(2) . . . . ? C2 C1 N1 C14 172.7(2) . . . . ? C2 N2 C15 C9 42.7(3) . . . . ? C2 N2 C15 C8 161.1(2) . . . . ? C2 N2 C15 C16 -80.2(3) . . . . ? N3 Mo1 N4 C4 3.6(6) . . . . ? N4 Mo1 N3 C3 0.5(8) . . . . ? C15 N2 C2 Mo1 153.2(2) . . . . ? C15 N2 C2 C1 -171.3(2) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 2.0017 -1.9974 1.0001 0.0560 0.3037 -0.2969 1.0017 -1.9987 -0.9988 -0.1273 0.2316 -0.2072 -1.0017 1.9987 0.9988 0.1273 -0.2316 0.2072 -5.3737 1.5907 -6.8038 -0.6528 -0.5590 0.5113 5.3016 -1.7187 6.9103 0.6437 0.5513 -0.5308 -2.6745 -5.7226 5.2366 -0.3385 -0.2881 -0.8958 2.6968 5.7179 -5.2109 0.3412 0.2904 0.8940 6.1936 1.6704 3.2040 0.7597 0.6496 0.0294 0.0064 -4.9944 8.9991 0.1197 -0.0754 -0.9816 2.9955 1.9967 -11.9972 -0.2800 0.6604 0.7238 -1.9940 -5.9998 -4.9942 -0.8636 0.1045 -0.5068