#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:05:34 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306407 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721019.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_7721019 loop_ _publ_author_name 'Mandal, Souvik' 'Song, Ethan Y.' 'Emge, Thomas J.' 'Hasanayn, Faraj' 'Goldman, Alan S.' _publ_section_title ; A metal-metal quadruply bonded dimer of two pincer-ligated metal centers. ; _journal_issue 20 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7816 _journal_page_last 7820 _journal_paper_doi 10.1039/d6dt00920d _journal_volume 55 _journal_year 2026 _chemical_formula_sum 'C52 H80 Br2 Mo2 N2 P4' _chemical_formula_weight 1208.76 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc2nh7hx _audit_creation_method SHELXL-2013 _audit_update_record ; 2025-06-08 deposited with the CCDC. 2026-05-06 downloaded from the CCDC. ; _cell_angle_alpha 80.153(2) _cell_angle_beta 73.6830(10) _cell_angle_gamma 69.5740(10) _cell_formula_units_Z 2 _cell_length_a 11.3371(8) _cell_length_b 12.9335(10) _cell_length_c 20.1041(15) _cell_measurement_reflns_used 6076 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 25.64 _cell_measurement_theta_min 2.45 _cell_volume 2642.5(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX4' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'Bruker APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 16605 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.917 _diffrn_reflns_theta_min 1.686 _exptl_absorpt_coefficient_mu 2.144 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.3184 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'TWINABS (Bruker, 2014)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.519 _exptl_crystal_description irregular _exptl_crystal_F_000 1240 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.137 _refine_diff_density_min -0.987 _refine_diff_density_rms 0.112 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 579 _refine_ls_number_reflns 10064 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.005 _refine_ls_R_factor_all 0.0469 _refine_ls_R_factor_gt 0.0357 _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/[\s^2^(Fo^2^)+(0.0517P)^2^+0.6471P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0830 _refine_ls_wR_factor_ref 0.0863 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8399 _reflns_number_total 10064 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00920d2.cif _cod_data_source_block SM_122_twin4_P-1 _cod_depositor_comments 'Adding full bibliography for 7721018--7721021.cif.' _cod_database_code 7721019 _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_min 0.674 _shelx_estimated_absorpt_t_max 0.814 _shelxl_version_number 2013-4 _shelx_res_file ; TITL SM_122_twin1_P-1_a.res in P-1 REM Old TITL SM_122_twin1_P-1 in P-1 REM SHELXT solution in P-1: R1 0.071, Rweak 0.006, Alpha 0.044 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C52 Br2 Mo2 N2 P4 CELL 0.71073 11.3371 12.9335 20.1041 80.153 73.683 69.574 ZERR 2.000 0.0008 0.0010 0.0015 0.002 0.001 0.001 LATT 1 SFAC C H BR MO N P UNIT 104 160 4 4 4 8 TEMP -153. SIZE 0.10 0.20 0.20 L.S. 10 BOND $H ACTA CONF REM Instructions for potential hydrogen bonds HTAB C15 Br2 EQIV $1 -x+1, -y+1, -z HTAB C17 Br2_$1 HTAB C20 Br1 HTAB C24 Br1 HTAB C25 Br1 HTAB C44 Br1 HTAB C46 Br2 HTAB C48 Br2 EQIV $2 x-1, y, z HTAB C49 Br1_$2 HTAB C49 Br2 HTAB C50 N1 OMIT 0 0 1 LIST 4 FMAP -2 PLAN 25 WGHT 0.051700 0.647100 FVAR 0.31836 MOLE 1 MO1 4 0.695199 0.327571 0.216621 11.00000 0.00998 0.01133 = 0.00994 0.00072 -0.00300 -0.00451 BR1 3 0.913090 0.362200 0.161009 11.00000 0.01248 0.01980 = 0.01639 0.00435 -0.00505 -0.00791 P1 6 0.701948 0.219575 0.121037 11.00000 0.01082 0.01219 = 0.00974 0.00091 -0.00245 -0.00515 P2 6 0.762311 0.289657 0.330096 11.00000 0.01843 0.01581 = 0.01213 0.00072 -0.00536 -0.00850 N1 5 0.615415 0.194729 0.268385 11.00000 0.01160 0.01270 = 0.00987 0.00111 -0.00385 -0.00526 C1 1 0.538133 0.162662 0.236753 11.00000 0.00998 0.01089 = 0.01577 -0.00068 -0.00616 -0.00045 C2 1 0.560211 0.177168 0.163426 11.00000 0.00951 0.00884 = 0.01529 -0.00065 -0.00602 -0.00082 C3 1 0.478355 0.159424 0.129388 11.00000 0.01043 0.01311 = 0.01313 -0.00009 -0.00506 -0.00147 AFIX 43 H3 2 0.494090 0.172973 0.080237 11.00000 -1.20000 AFIX 0 C4 1 0.373901 0.122347 0.165254 11.00000 0.01736 0.01154 = 0.01921 -0.00057 -0.00667 -0.00392 C5 1 0.357625 0.102035 0.237237 11.00000 0.01249 0.01453 = 0.02128 -0.00042 -0.00324 -0.00601 AFIX 43 H5 2 0.291013 0.072379 0.263243 11.00000 -1.20000 AFIX 0 C6 1 0.434427 0.123348 0.271942 11.00000 0.01331 0.01367 = 0.01311 0.00092 -0.00173 -0.00541 AFIX 43 H6 2 0.416666 0.111065 0.321189 11.00000 -1.20000 AFIX 0 C7 1 0.281256 0.110246 0.128896 11.00000 0.01994 0.02217 = 0.01910 0.00263 -0.00655 -0.01152 AFIX 137 H7A 2 0.250587 0.048020 0.151927 11.00000 -1.50000 H7B 2 0.325385 0.096386 0.080276 11.00000 -1.50000 H7C 2 0.207231 0.178422 0.130716 11.00000 -1.50000 AFIX 0 C8 1 0.637859 0.140387 0.332925 11.00000 0.00979 0.01426 = 0.01230 -0.00095 -0.00195 -0.00229 C9 1 0.686427 0.186282 0.374552 11.00000 0.01410 0.01344 = 0.01255 0.00107 -0.00242 -0.00431 C10 1 0.698332 0.138033 0.440893 11.00000 0.01484 0.02142 = 0.01165 -0.00194 -0.00479 -0.00437 AFIX 43 H10 2 0.726513 0.173285 0.468385 11.00000 -1.20000 AFIX 0 C11 1 0.670892 0.041041 0.468441 11.00000 0.01077 0.01729 = 0.01355 0.00145 -0.00172 -0.00186 C12 1 0.636284 -0.010158 0.424811 11.00000 0.01475 0.01365 = 0.01632 0.00307 -0.00244 -0.00623 AFIX 43 H12 2 0.622381 -0.079500 0.440471 11.00000 -1.20000 AFIX 0 C13 1 0.621516 0.037060 0.359202 11.00000 0.01154 0.01636 = 0.01730 -0.00212 -0.00263 -0.00596 AFIX 43 H13 2 0.599541 -0.001801 0.330927 11.00000 -1.20000 AFIX 0 C14 1 0.685619 -0.009413 0.540076 11.00000 0.02075 0.02480 = 0.01627 0.00305 -0.00497 -0.00771 AFIX 137 H14A 2 0.662744 -0.077813 0.549949 11.00000 -1.50000 H14B 2 0.628047 0.042895 0.574486 11.00000 -1.50000 H14C 2 0.775653 -0.026173 0.542437 11.00000 -1.50000 AFIX 0 C15 1 0.701172 0.263382 0.028887 11.00000 0.01618 0.01718 = 0.01083 0.00136 -0.00287 -0.00607 AFIX 13 H15 2 0.611205 0.312838 0.028091 11.00000 -1.20000 AFIX 0 C16 1 0.734562 0.174387 -0.020633 11.00000 0.01900 0.02528 = 0.01370 -0.00340 -0.00422 -0.00784 AFIX 137 H16A 2 0.725028 0.209674 -0.066854 11.00000 -1.50000 H16B 2 0.675848 0.130116 -0.003078 11.00000 -1.50000 H16C 2 0.824224 0.126299 -0.023723 11.00000 -1.50000 AFIX 0 C17 1 0.789824 0.334822 0.000238 11.00000 0.02198 0.02119 = 0.01511 0.00195 -0.00421 -0.01224 AFIX 137 H17A 2 0.777190 0.370431 -0.045475 11.00000 -1.50000 H17B 2 0.880384 0.288164 -0.004276 11.00000 -1.50000 H17C 2 0.768736 0.391672 0.032099 11.00000 -1.50000 AFIX 0 C18 1 0.836162 0.085747 0.126069 11.00000 0.01189 0.01622 = 0.01505 0.00074 -0.00386 -0.00344 AFIX 13 H18 2 0.840037 0.071165 0.176016 11.00000 -1.20000 AFIX 0 C19 1 0.813758 -0.015540 0.108749 11.00000 0.02009 0.01664 = 0.02353 -0.00003 -0.00637 -0.00626 AFIX 137 H19A 2 0.888070 -0.081393 0.113440 11.00000 -1.50000 H19B 2 0.803899 -0.004413 0.060900 11.00000 -1.50000 H19C 2 0.734952 -0.025706 0.140811 11.00000 -1.50000 AFIX 0 C20 1 0.969280 0.095910 0.085543 11.00000 0.01412 0.02128 = 0.02334 -0.00508 -0.00738 -0.00232 AFIX 137 H20A 2 1.038021 0.031703 0.099025 11.00000 -1.50000 H20B 2 0.977728 0.163750 0.096262 11.00000 -1.50000 H20C 2 0.976838 0.098746 0.035540 11.00000 -1.50000 AFIX 0 C21 1 0.731735 0.402989 0.383768 11.00000 0.04627 0.03133 = 0.02804 -0.00894 -0.00833 -0.02041 AFIX 13 H21 2 0.657334 0.463377 0.369709 11.00000 -1.20000 AFIX 0 C22 1 0.688837 0.388841 0.461305 11.00000 0.07395 0.03424 = 0.03223 -0.01016 -0.01547 -0.01860 AFIX 137 H22A 2 0.663894 0.460265 0.480494 11.00000 -1.50000 H22B 2 0.760126 0.335615 0.479907 11.00000 -1.50000 H22C 2 0.614392 0.361374 0.474301 11.00000 -1.50000 AFIX 0 C23 1 0.845238 0.449864 0.358500 11.00000 0.03273 0.02123 = 0.03939 0.00063 -0.02130 -0.01249 AFIX 137 H23A 2 0.826658 0.514401 0.383729 11.00000 -1.50000 H23B 2 0.856983 0.472032 0.308577 11.00000 -1.50000 H23C 2 0.924580 0.393105 0.367052 11.00000 -1.50000 AFIX 0 C24 1 0.936731 0.205395 0.317868 11.00000 0.01713 0.02427 = 0.01973 0.00710 -0.01019 -0.01052 AFIX 13 H24 2 0.988004 0.253485 0.289071 11.00000 -1.20000 AFIX 0 C25 1 0.968073 0.106778 0.276587 11.00000 0.01449 0.02272 = 0.02507 0.00141 -0.00763 -0.00321 AFIX 137 H25A 2 1.059214 0.061926 0.272328 11.00000 -1.50000 H25B 2 0.952625 0.133322 0.230149 11.00000 -1.50000 H25C 2 0.912537 0.061660 0.300734 11.00000 -1.50000 AFIX 0 C26 1 0.985662 0.164452 0.384682 11.00000 0.03330 0.03101 = 0.02621 0.00965 -0.01889 -0.01854 AFIX 137 H26A 2 1.080450 0.133509 0.372554 11.00000 -1.50000 H26B 2 0.948583 0.107188 0.410730 11.00000 -1.50000 H26C 2 0.959147 0.226555 0.413361 11.00000 -1.50000 AFIX 0 MOLE 2 MO2 4 0.540604 0.482928 0.209198 11.00000 0.01013 0.01102 = 0.01033 -0.00014 -0.00276 -0.00405 BR2 3 0.465272 0.495195 0.099397 11.00000 0.01516 0.01825 = 0.01345 -0.00125 -0.00599 -0.00413 P3 6 0.647965 0.625191 0.143460 11.00000 0.01301 0.01227 = 0.01206 0.00037 -0.00397 -0.00535 P4 6 0.330916 0.466549 0.292869 11.00000 0.01162 0.01481 = 0.01382 -0.00108 -0.00230 -0.00482 N2 5 0.507720 0.596244 0.285157 11.00000 0.01302 0.01408 = 0.01446 -0.00218 -0.00201 -0.00445 C27 1 0.600694 0.648766 0.280759 11.00000 0.01558 0.01078 = 0.01820 0.00023 -0.00633 -0.00173 C28 1 0.682642 0.668466 0.215771 11.00000 0.01421 0.01053 = 0.01583 -0.00184 -0.00600 -0.00219 C29 1 0.769768 0.723800 0.212115 11.00000 0.01698 0.01346 = 0.01654 -0.00035 -0.00565 -0.00418 AFIX 43 H29 2 0.822410 0.738157 0.167940 11.00000 -1.20000 AFIX 0 C30 1 0.783340 0.759187 0.270431 11.00000 0.01549 0.01155 = 0.02450 -0.00261 -0.00790 -0.00212 C31 1 0.705626 0.735453 0.334408 11.00000 0.02498 0.01611 = 0.01902 -0.00603 -0.01016 -0.00407 AFIX 43 H31 2 0.713843 0.756831 0.375377 11.00000 -1.20000 AFIX 0 C32 1 0.616767 0.681532 0.339807 11.00000 0.02074 0.01777 = 0.01465 -0.00173 -0.00255 -0.00644 AFIX 43 H32 2 0.565694 0.666420 0.384326 11.00000 -1.20000 AFIX 0 C33 1 0.876815 0.821205 0.264864 11.00000 0.02068 0.02120 = 0.03128 -0.00658 -0.00898 -0.00624 AFIX 137 H33A 2 0.923352 0.791838 0.301877 11.00000 -1.50000 H33B 2 0.828774 0.899980 0.269589 11.00000 -1.50000 H33C 2 0.939053 0.812093 0.219508 11.00000 -1.50000 AFIX 0 C34 1 0.380879 0.645196 0.323987 11.00000 0.01407 0.01628 = 0.01045 -0.00052 -0.00345 -0.00287 C35 1 0.286438 0.593217 0.334491 11.00000 0.01567 0.01530 = 0.01150 -0.00175 -0.00366 -0.00347 C36 1 0.158653 0.643400 0.371177 11.00000 0.01756 0.02346 = 0.01189 0.00268 -0.00461 -0.00721 AFIX 43 H36 2 0.097690 0.604893 0.379066 11.00000 -1.20000 AFIX 0 C37 1 0.117689 0.746130 0.396275 11.00000 0.02017 0.02335 = 0.00999 -0.00249 -0.00465 -0.00285 C38 1 0.210459 0.799067 0.383536 11.00000 0.02659 0.01581 = 0.01575 -0.00522 -0.00661 -0.00155 AFIX 43 H38 2 0.185279 0.870835 0.398929 11.00000 -1.20000 AFIX 0 C39 1 0.337407 0.751335 0.349452 11.00000 0.02061 0.01832 = 0.01641 -0.00100 -0.00466 -0.00778 AFIX 43 H39 2 0.397494 0.790370 0.342787 11.00000 -1.20000 AFIX 0 C40 1 -0.021452 0.800457 0.434017 11.00000 0.02407 0.03258 = 0.02116 -0.01020 -0.00379 -0.00004 AFIX 137 H40A 2 -0.056320 0.872766 0.409907 11.00000 -1.50000 H40B 2 -0.024607 0.810341 0.481812 11.00000 -1.50000 H40C 2 -0.073459 0.753417 0.434754 11.00000 -1.50000 AFIX 0 C41 1 0.526876 0.752708 0.115333 11.00000 0.01693 0.01459 = 0.01533 0.00194 -0.00949 -0.00320 AFIX 13 H41 2 0.506845 0.735944 0.073764 11.00000 -1.20000 AFIX 0 C42 1 0.399505 0.785388 0.170358 11.00000 0.01889 0.01833 = 0.01748 -0.00185 -0.00563 -0.00080 AFIX 137 H42A 2 0.335617 0.846891 0.150933 11.00000 -1.50000 H42B 2 0.413828 0.808330 0.210652 11.00000 -1.50000 H42C 2 0.367188 0.721950 0.184862 11.00000 -1.50000 AFIX 0 C43 1 0.577883 0.851732 0.092757 11.00000 0.02608 0.01581 = 0.02318 0.00409 -0.00864 -0.00644 AFIX 137 H43A 2 0.515472 0.912589 0.071935 11.00000 -1.50000 H43B 2 0.661197 0.829893 0.058534 11.00000 -1.50000 H43C 2 0.589580 0.876001 0.133372 11.00000 -1.50000 AFIX 0 C44 1 0.784758 0.595206 0.064003 11.00000 0.01462 0.01479 = 0.01438 0.00044 -0.00217 -0.00567 AFIX 13 H44 2 0.823934 0.512782 0.067354 11.00000 -1.20000 AFIX 0 C45 1 0.897865 0.638161 0.054257 11.00000 0.01930 0.02339 = 0.02010 -0.00286 -0.00123 -0.01064 AFIX 137 H45A 2 0.963346 0.611187 0.012012 11.00000 -1.50000 H45B 2 0.936244 0.611710 0.094507 11.00000 -1.50000 H45C 2 0.866934 0.719281 0.049967 11.00000 -1.50000 AFIX 0 C46 1 0.733060 0.623042 -0.002259 11.00000 0.02429 0.01867 = 0.01366 -0.00025 -0.00462 -0.00809 AFIX 137 H46A 2 0.802575 0.589237 -0.041410 11.00000 -1.50000 H46B 2 0.702856 0.703532 -0.012411 11.00000 -1.50000 H46C 2 0.660875 0.594058 0.004907 11.00000 -1.50000 AFIX 0 C47 1 0.187322 0.483946 0.259529 11.00000 0.01274 0.02411 = 0.02164 -0.00501 -0.00464 -0.00452 AFIX 13 H47 2 0.112560 0.486741 0.300723 11.00000 -1.20000 AFIX 0 C48 1 0.149993 0.592111 0.213977 11.00000 0.01528 0.02739 = 0.02118 -0.00381 -0.00690 -0.00030 AFIX 137 H48A 2 0.067367 0.602440 0.203127 11.00000 -1.50000 H48B 2 0.217518 0.588943 0.170713 11.00000 -1.50000 H48C 2 0.141186 0.654228 0.238914 11.00000 -1.50000 AFIX 0 C49 1 0.208661 0.384578 0.221107 11.00000 0.01750 0.03165 = 0.03525 -0.00996 -0.00874 -0.00978 AFIX 137 H49A 2 0.130142 0.393579 0.206248 11.00000 -1.50000 H49B 2 0.228049 0.316847 0.252129 11.00000 -1.50000 H49C 2 0.281508 0.379434 0.180248 11.00000 -1.50000 AFIX 0 C50 1 0.328167 0.356881 0.365722 11.00000 0.02036 0.01695 = 0.01509 -0.00026 0.00032 -0.00496 AFIX 13 H50 2 0.384342 0.285055 0.345798 11.00000 -1.20000 AFIX 0 C51 1 0.391472 0.374695 0.418781 11.00000 0.02934 0.03215 = 0.01923 0.00455 -0.00693 -0.00523 AFIX 137 H51A 2 0.415356 0.306351 0.448764 11.00000 -1.50000 H51B 2 0.330264 0.434478 0.447238 11.00000 -1.50000 H51C 2 0.469390 0.394679 0.394364 11.00000 -1.50000 AFIX 0 C52 1 0.196707 0.343116 0.402172 11.00000 0.02791 0.03099 = 0.03388 0.00955 0.00048 -0.01421 AFIX 137 H52A 2 0.206485 0.285498 0.440687 11.00000 -1.50000 H52B 2 0.162128 0.321734 0.369004 11.00000 -1.50000 H52C 2 0.136868 0.413252 0.420291 11.00000 -1.50000 REM REM SM_122_twin4_P-1.hkl REM AFIX 0 HKLF 4 REM SM_122_twin1_P-1_a.res in P-1 REM R1 = 0.0357 for 8399 Fo > 4sig(Fo) and 0.0469 for all 10064 data REM 579 parameters refined using 0 restraints END WGHT 0.0530 0.0000 REM Highest difference peak 1.137, deepest hole -0.987, 1-sigma level 0.112 Q1 1 0.6195 0.4014 0.2056 11.00000 0.05 1.14 Q2 1 0.7245 0.2553 0.2086 11.00000 0.05 1.04 Q3 1 0.6346 0.4345 0.4290 11.00000 0.05 1.04 Q4 1 0.6202 0.4519 0.1912 11.00000 0.05 -0.99 Q5 1 0.7010 0.3812 0.1808 11.00000 0.05 -0.84 Q6 1 0.5358 0.4311 0.2478 11.00000 0.05 -0.81 Q7 1 0.6173 0.3614 0.2353 11.00000 0.05 -0.77 Q8 1 0.7755 0.2948 0.1987 11.00000 0.05 -0.74 Q9 1 0.7249 0.3219 0.1755 11.00000 0.05 0.73 Q10 1 0.7989 0.3541 0.3992 11.00000 0.05 0.73 Q11 1 0.4845 0.5504 0.1979 11.00000 0.05 0.72 Q12 1 0.4824 0.4292 0.0894 11.00000 0.05 0.68 Q13 1 0.8823 0.4351 0.1637 11.00000 0.05 0.67 Q14 1 0.8410 0.3820 0.1423 11.00000 0.05 0.66 Q15 1 0.5781 0.4766 0.1681 11.00000 0.05 0.65 Q16 1 0.4158 0.5690 0.0986 11.00000 0.05 0.64 Q17 1 0.6959 0.2739 0.2514 11.00000 0.05 -0.64 Q18 1 0.5326 0.5533 0.2171 11.00000 0.05 0.62 Q19 1 0.5420 0.5306 0.1766 11.00000 0.05 -0.62 Q20 1 0.9271 0.2960 0.1500 11.00000 0.05 0.61 Q21 1 0.6118 0.3254 0.2013 11.00000 0.05 0.61 Q22 1 0.5043 0.4945 0.0528 11.00000 0.05 0.59 Q23 1 0.8639 0.3597 0.2036 11.00000 0.05 0.58 Q24 1 0.4584 0.5157 0.2289 11.00000 0.05 -0.57 Q25 1 0.6261 0.2030 0.1327 11.00000 0.05 0.57 ; _shelx_res_checksum 86897 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 0.69520(3) 0.32757(2) 0.21662(2) 0.01018(7) Uani 1 1 d . . . . . Br1 Br 0.91309(3) 0.36220(3) 0.16101(2) 0.01586(9) Uani 1 1 d . . . . . P1 P 0.70195(8) 0.21958(7) 0.12104(4) 0.01074(17) Uani 1 1 d . . . . . P2 P 0.76231(8) 0.28966(7) 0.33010(4) 0.01449(18) Uani 1 1 d . . . . . N1 N 0.6154(2) 0.1947(2) 0.26839(12) 0.0110(5) Uani 1 1 d . . . . . C1 C 0.5381(3) 0.1627(3) 0.23675(16) 0.0124(7) Uani 1 1 d . . . . . C2 C 0.5602(3) 0.1772(2) 0.16343(16) 0.0112(6) Uani 1 1 d . . . . . C3 C 0.4784(3) 0.1594(3) 0.12939(16) 0.0125(7) Uani 1 1 d . . . . . H3 H 0.4941 0.1730 0.0802 0.015 Uiso 1 1 calc R U . . . C4 C 0.3739(3) 0.1223(3) 0.16525(17) 0.0158(7) Uani 1 1 d . . . . . C5 C 0.3576(3) 0.1020(3) 0.23724(17) 0.0159(7) Uani 1 1 d . . . . . H5 H 0.2910 0.0724 0.2632 0.019 Uiso 1 1 calc R U . . . C6 C 0.4344(3) 0.1233(3) 0.27194(16) 0.0136(7) Uani 1 1 d . . . . . H6 H 0.4167 0.1111 0.3212 0.016 Uiso 1 1 calc R U . . . C7 C 0.2813(3) 0.1102(3) 0.12890(17) 0.0192(7) Uani 1 1 d . . . . . H7A H 0.2506 0.0480 0.1519 0.029 Uiso 1 1 calc R U . . . H7B H 0.3254 0.0964 0.0803 0.029 Uiso 1 1 calc R U . . . H7C H 0.2072 0.1784 0.1307 0.029 Uiso 1 1 calc R U . . . C8 C 0.6379(3) 0.1404(3) 0.33292(16) 0.0127(7) Uani 1 1 d . . . . . C9 C 0.6864(3) 0.1863(3) 0.37455(16) 0.0138(7) Uani 1 1 d . . . . . C10 C 0.6983(3) 0.1380(3) 0.44089(16) 0.0159(7) Uani 1 1 d . . . . . H10 H 0.7265 0.1733 0.4684 0.019 Uiso 1 1 calc R U . . . C11 C 0.6709(3) 0.0410(3) 0.46844(16) 0.0152(7) Uani 1 1 d . . . . . C12 C 0.6363(3) -0.0102(3) 0.42481(16) 0.0153(7) Uani 1 1 d . . . . . H12 H 0.6224 -0.0795 0.4405 0.018 Uiso 1 1 calc R U . . . C13 C 0.6215(3) 0.0371(3) 0.35920(16) 0.0147(7) Uani 1 1 d . . . . . H13 H 0.5995 -0.0018 0.3309 0.018 Uiso 1 1 calc R U . . . C14 C 0.6856(3) -0.0094(3) 0.54008(17) 0.0210(8) Uani 1 1 d . . . . . H14A H 0.6627 -0.0778 0.5499 0.031 Uiso 1 1 calc R U . . . H14B H 0.6280 0.0429 0.5745 0.031 Uiso 1 1 calc R U . . . H14C H 0.7757 -0.0262 0.5424 0.031 Uiso 1 1 calc R U . . . C15 C 0.7012(3) 0.2634(3) 0.02889(15) 0.0149(7) Uani 1 1 d . . . . . H15 H 0.6112 0.3128 0.0281 0.018 Uiso 1 1 calc R U . . . C16 C 0.7346(3) 0.1744(3) -0.02063(16) 0.0188(7) Uani 1 1 d . . . . . H16A H 0.7250 0.2097 -0.0669 0.028 Uiso 1 1 calc R U . . . H16B H 0.6758 0.1301 -0.0031 0.028 Uiso 1 1 calc R U . . . H16C H 0.8242 0.1263 -0.0237 0.028 Uiso 1 1 calc R U . . . C17 C 0.7898(3) 0.3348(3) 0.00024(17) 0.0184(7) Uani 1 1 d . . . . . H17A H 0.7772 0.3704 -0.0455 0.028 Uiso 1 1 calc R U . . . H17B H 0.8804 0.2882 -0.0043 0.028 Uiso 1 1 calc R U . . . H17C H 0.7687 0.3917 0.0321 0.028 Uiso 1 1 calc R U . . . C18 C 0.8362(3) 0.0857(3) 0.12607(16) 0.0148(7) Uani 1 1 d . . . . . H18 H 0.8400 0.0712 0.1760 0.018 Uiso 1 1 calc R U . . . C19 C 0.8138(3) -0.0155(3) 0.10875(18) 0.0199(8) Uani 1 1 d . . . . . H19A H 0.8881 -0.0814 0.1134 0.030 Uiso 1 1 calc R U . . . H19B H 0.8039 -0.0044 0.0609 0.030 Uiso 1 1 calc R U . . . H19C H 0.7350 -0.0257 0.1408 0.030 Uiso 1 1 calc R U . . . C20 C 0.9693(3) 0.0959(3) 0.08554(17) 0.0194(7) Uani 1 1 d . . . . . H20A H 1.0380 0.0317 0.0990 0.029 Uiso 1 1 calc R U . . . H20B H 0.9777 0.1638 0.0963 0.029 Uiso 1 1 calc R U . . . H20C H 0.9768 0.0987 0.0355 0.029 Uiso 1 1 calc R U . . . C21 C 0.7317(4) 0.4030(3) 0.38377(19) 0.0323(9) Uani 1 1 d . . . . . H21 H 0.6573 0.4634 0.3697 0.039 Uiso 1 1 calc R U . . . C22 C 0.6888(5) 0.3888(4) 0.4613(2) 0.0449(12) Uani 1 1 d . . . . . H22A H 0.6639 0.4603 0.4805 0.067 Uiso 1 1 calc R U . . . H22B H 0.7601 0.3356 0.4799 0.067 Uiso 1 1 calc R U . . . H22C H 0.6144 0.3614 0.4743 0.067 Uiso 1 1 calc R U . . . C23 C 0.8452(4) 0.4499(3) 0.3585(2) 0.0277(9) Uani 1 1 d . . . . . H23A H 0.8267 0.5144 0.3837 0.042 Uiso 1 1 calc R U . . . H23B H 0.8570 0.4720 0.3086 0.042 Uiso 1 1 calc R U . . . H23C H 0.9246 0.3931 0.3671 0.042 Uiso 1 1 calc R U . . . C24 C 0.9367(3) 0.2054(3) 0.31787(17) 0.0192(7) Uani 1 1 d . . . . . H24 H 0.9880 0.2535 0.2891 0.023 Uiso 1 1 calc R U . . . C25 C 0.9681(3) 0.1068(3) 0.27659(18) 0.0213(8) Uani 1 1 d . . . . . H25A H 1.0592 0.0619 0.2723 0.032 Uiso 1 1 calc R U . . . H25B H 0.9526 0.1333 0.2301 0.032 Uiso 1 1 calc R U . . . H25C H 0.9125 0.0617 0.3007 0.032 Uiso 1 1 calc R U . . . C26 C 0.9857(4) 0.1645(3) 0.38468(18) 0.0269(9) Uani 1 1 d . . . . . H26A H 1.0805 0.1335 0.3726 0.040 Uiso 1 1 calc R U . . . H26B H 0.9486 0.1072 0.4107 0.040 Uiso 1 1 calc R U . . . H26C H 0.9591 0.2266 0.4134 0.040 Uiso 1 1 calc R U . . . Mo2 Mo 0.54060(3) 0.48293(2) 0.20920(2) 0.01033(8) Uani 1 1 d . . . . . Br2 Br 0.46527(3) 0.49519(3) 0.09940(2) 0.01540(8) Uani 1 1 d . . . . . P3 P 0.64796(8) 0.62519(7) 0.14346(4) 0.01205(18) Uani 1 1 d . . . . . P4 P 0.33092(8) 0.46655(7) 0.29287(4) 0.01342(18) Uani 1 1 d . . . . . N2 N 0.5077(3) 0.5962(2) 0.28516(13) 0.0140(6) Uani 1 1 d . . . . . C27 C 0.6007(3) 0.6488(3) 0.28076(16) 0.0152(7) Uani 1 1 d . . . . . C28 C 0.6826(3) 0.6685(3) 0.21577(16) 0.0134(7) Uani 1 1 d . . . . . C29 C 0.7698(3) 0.7238(3) 0.21211(17) 0.0156(7) Uani 1 1 d . . . . . H29 H 0.8224 0.7382 0.1679 0.019 Uiso 1 1 calc R U . . . C30 C 0.7833(3) 0.7592(3) 0.27043(17) 0.0170(7) Uani 1 1 d . . . . . C31 C 0.7056(3) 0.7355(3) 0.33441(17) 0.0191(8) Uani 1 1 d . . . . . H31 H 0.7138 0.7568 0.3754 0.023 Uiso 1 1 calc R U . . . C32 C 0.6168(3) 0.6815(3) 0.33981(17) 0.0179(7) Uani 1 1 d . . . . . H32 H 0.5657 0.6664 0.3843 0.022 Uiso 1 1 calc R U . . . C33 C 0.8768(3) 0.8212(3) 0.26486(19) 0.0233(8) Uani 1 1 d . . . . . H33A H 0.9234 0.7918 0.3019 0.035 Uiso 1 1 calc R U . . . H33B H 0.8288 0.9000 0.2696 0.035 Uiso 1 1 calc R U . . . H33C H 0.9391 0.8121 0.2195 0.035 Uiso 1 1 calc R U . . . C34 C 0.3809(3) 0.6452(3) 0.32399(16) 0.0141(7) Uani 1 1 d . . . . . C35 C 0.2864(3) 0.5932(3) 0.33449(16) 0.0144(7) Uani 1 1 d . . . . . C36 C 0.1587(3) 0.6434(3) 0.37118(16) 0.0177(7) Uani 1 1 d . . . . . H36 H 0.0977 0.6049 0.3791 0.021 Uiso 1 1 calc R U . . . C37 C 0.1177(3) 0.7461(3) 0.39627(16) 0.0186(7) Uani 1 1 d . . . . . C38 C 0.2105(3) 0.7991(3) 0.38354(16) 0.0200(8) Uani 1 1 d . . . . . H38 H 0.1853 0.8708 0.3989 0.024 Uiso 1 1 calc R U . . . C39 C 0.3374(3) 0.7513(3) 0.34945(16) 0.0180(7) Uani 1 1 d . . . . . H39 H 0.3975 0.7904 0.3428 0.022 Uiso 1 1 calc R U . . . C40 C -0.0215(3) 0.8005(3) 0.43402(18) 0.0277(9) Uani 1 1 d . . . . . H40A H -0.0563 0.8728 0.4099 0.042 Uiso 1 1 calc R U . . . H40B H -0.0246 0.8103 0.4818 0.042 Uiso 1 1 calc R U . . . H40C H -0.0735 0.7534 0.4348 0.042 Uiso 1 1 calc R U . . . C41 C 0.5269(3) 0.7527(3) 0.11533(16) 0.0153(7) Uani 1 1 d . . . . . H41 H 0.5068 0.7359 0.0738 0.018 Uiso 1 1 calc R U . . . C42 C 0.3995(3) 0.7854(3) 0.17036(16) 0.0193(8) Uani 1 1 d . . . . . H42A H 0.3356 0.8469 0.1509 0.029 Uiso 1 1 calc R U . . . H42B H 0.4138 0.8083 0.2107 0.029 Uiso 1 1 calc R U . . . H42C H 0.3672 0.7219 0.1849 0.029 Uiso 1 1 calc R U . . . C43 C 0.5779(3) 0.8517(3) 0.09276(18) 0.0219(8) Uani 1 1 d . . . . . H43A H 0.5155 0.9126 0.0719 0.033 Uiso 1 1 calc R U . . . H43B H 0.6612 0.8299 0.0585 0.033 Uiso 1 1 calc R U . . . H43C H 0.5896 0.8760 0.1334 0.033 Uiso 1 1 calc R U . . . C44 C 0.7848(3) 0.5952(3) 0.06400(16) 0.0148(7) Uani 1 1 d . . . . . H44 H 0.8239 0.5128 0.0674 0.018 Uiso 1 1 calc R U . . . C45 C 0.8979(3) 0.6382(3) 0.05426(17) 0.0205(8) Uani 1 1 d . . . . . H45A H 0.9633 0.6112 0.0120 0.031 Uiso 1 1 calc R U . . . H45B H 0.9362 0.6117 0.0945 0.031 Uiso 1 1 calc R U . . . H45C H 0.8669 0.7193 0.0500 0.031 Uiso 1 1 calc R U . . . C46 C 0.7331(3) 0.6230(3) -0.00226(16) 0.0187(7) Uani 1 1 d . . . . . H46A H 0.8026 0.5892 -0.0414 0.028 Uiso 1 1 calc R U . . . H46B H 0.7029 0.7035 -0.0124 0.028 Uiso 1 1 calc R U . . . H46C H 0.6609 0.5941 0.0049 0.028 Uiso 1 1 calc R U . . . C47 C 0.1873(3) 0.4839(3) 0.25953(17) 0.0193(7) Uani 1 1 d . . . . . H47 H 0.1126 0.4867 0.3007 0.023 Uiso 1 1 calc R U . . . C48 C 0.1500(3) 0.5921(3) 0.21398(18) 0.0223(8) Uani 1 1 d . . . . . H48A H 0.0674 0.6024 0.2031 0.033 Uiso 1 1 calc R U . . . H48B H 0.2175 0.5889 0.1707 0.033 Uiso 1 1 calc R U . . . H48C H 0.1412 0.6542 0.2389 0.033 Uiso 1 1 calc R U . . . C49 C 0.2087(3) 0.3846(3) 0.22111(19) 0.0261(8) Uani 1 1 d . . . . . H49A H 0.1301 0.3936 0.2062 0.039 Uiso 1 1 calc R U . . . H49B H 0.2280 0.3168 0.2521 0.039 Uiso 1 1 calc R U . . . H49C H 0.2815 0.3794 0.1802 0.039 Uiso 1 1 calc R U . . . C50 C 0.3282(3) 0.3569(3) 0.36572(16) 0.0189(7) Uani 1 1 d . . . . . H50 H 0.3843 0.2851 0.3458 0.023 Uiso 1 1 calc R U . . . C51 C 0.3915(4) 0.3747(3) 0.41878(18) 0.0288(9) Uani 1 1 d . . . . . H51A H 0.4154 0.3064 0.4488 0.043 Uiso 1 1 calc R U . . . H51B H 0.3303 0.4345 0.4472 0.043 Uiso 1 1 calc R U . . . H51C H 0.4694 0.3947 0.3944 0.043 Uiso 1 1 calc R U . . . C52 C 0.1967(4) 0.3431(3) 0.4022(2) 0.0329(10) Uani 1 1 d . . . . . H52A H 0.2065 0.2855 0.4407 0.049 Uiso 1 1 calc R U . . . H52B H 0.1621 0.3217 0.3690 0.049 Uiso 1 1 calc R U . . . H52C H 0.1369 0.4133 0.4203 0.049 Uiso 1 1 calc R U . . . 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 0.00998(15) 0.01133(15) 0.00994(14) 0.00072(10) -0.00300(10) -0.00451(11) Br1 0.01248(17) 0.01980(18) 0.01639(17) 0.00435(13) -0.00505(13) -0.00791(14) P1 0.0108(4) 0.0122(4) 0.0097(4) 0.0009(3) -0.0024(3) -0.0051(3) P2 0.0184(5) 0.0158(4) 0.0121(4) 0.0007(3) -0.0054(3) -0.0085(4) N1 0.0116(14) 0.0127(14) 0.0099(13) 0.0011(10) -0.0038(11) -0.0053(11) C1 0.0100(16) 0.0109(16) 0.0158(17) -0.0007(13) -0.0062(13) -0.0004(13) C2 0.0095(16) 0.0088(15) 0.0153(16) -0.0006(12) -0.0060(13) -0.0008(13) C3 0.0104(16) 0.0131(16) 0.0131(16) -0.0001(12) -0.0051(13) -0.0015(13) C4 0.0174(18) 0.0115(17) 0.0192(18) -0.0006(13) -0.0067(14) -0.0039(14) C5 0.0125(17) 0.0145(17) 0.0213(18) -0.0004(14) -0.0032(14) -0.0060(14) C6 0.0133(17) 0.0137(17) 0.0131(16) 0.0009(13) -0.0017(13) -0.0054(14) C7 0.0199(19) 0.0222(19) 0.0191(18) 0.0026(14) -0.0066(14) -0.0115(16) C8 0.0098(16) 0.0143(17) 0.0123(16) -0.0009(13) -0.0020(13) -0.0023(14) C9 0.0141(17) 0.0134(17) 0.0126(16) 0.0011(13) -0.0024(13) -0.0043(14) C10 0.0148(17) 0.0214(18) 0.0116(16) -0.0019(13) -0.0048(13) -0.0044(15) C11 0.0108(17) 0.0173(17) 0.0135(16) 0.0015(13) -0.0017(13) -0.0019(14) C12 0.0147(17) 0.0136(17) 0.0163(17) 0.0031(13) -0.0024(13) -0.0062(14) C13 0.0115(17) 0.0164(17) 0.0173(17) -0.0021(13) -0.0026(13) -0.0060(14) C14 0.0208(19) 0.025(2) 0.0163(18) 0.0030(14) -0.0050(14) -0.0077(16) C15 0.0162(17) 0.0172(17) 0.0108(16) 0.0014(13) -0.0029(13) -0.0061(14) C16 0.0190(18) 0.0253(19) 0.0137(17) -0.0034(14) -0.0042(14) -0.0078(16) C17 0.0220(19) 0.0212(18) 0.0151(17) 0.0020(14) -0.0042(14) -0.0122(16) C18 0.0119(17) 0.0162(17) 0.0151(17) 0.0007(13) -0.0039(13) -0.0034(14) C19 0.0201(19) 0.0166(18) 0.0235(19) 0.0000(14) -0.0064(15) -0.0063(15) C20 0.0141(18) 0.0213(19) 0.0233(19) -0.0051(14) -0.0074(14) -0.0023(15) C21 0.046(3) 0.031(2) 0.028(2) -0.0089(17) -0.0083(18) -0.020(2) C22 0.074(3) 0.034(2) 0.032(2) -0.0102(19) -0.015(2) -0.019(2) C23 0.033(2) 0.021(2) 0.039(2) 0.0006(17) -0.0213(18) -0.0125(18) C24 0.0171(18) 0.0243(19) 0.0197(18) 0.0071(14) -0.0102(14) -0.0105(16) C25 0.0145(18) 0.0227(19) 0.0251(19) 0.0014(15) -0.0076(14) -0.0032(15) C26 0.033(2) 0.031(2) 0.026(2) 0.0097(16) -0.0189(17) -0.0185(18) Mo2 0.01013(15) 0.01102(15) 0.01033(14) -0.00014(10) -0.00276(11) -0.00405(11) Br2 0.01516(17) 0.01825(18) 0.01345(17) -0.00125(13) -0.00599(13) -0.00413(14) P3 0.0130(4) 0.0123(4) 0.0121(4) 0.0004(3) -0.0040(3) -0.0054(4) P4 0.0116(4) 0.0148(4) 0.0138(4) -0.0011(3) -0.0023(3) -0.0048(4) N2 0.0130(14) 0.0141(14) 0.0145(14) -0.0022(11) -0.0020(11) -0.0045(12) C27 0.0156(17) 0.0108(16) 0.0182(17) 0.0002(13) -0.0063(14) -0.0017(14) C28 0.0142(17) 0.0105(16) 0.0158(17) -0.0018(13) -0.0060(13) -0.0022(14) C29 0.0170(18) 0.0135(17) 0.0165(17) -0.0003(13) -0.0056(14) -0.0042(14) C30 0.0155(17) 0.0115(17) 0.0245(19) -0.0026(14) -0.0079(14) -0.0021(14) C31 0.025(2) 0.0161(18) 0.0190(18) -0.0060(14) -0.0102(15) -0.0041(16) C32 0.0207(19) 0.0178(18) 0.0147(17) -0.0017(14) -0.0025(14) -0.0064(15) C33 0.0207(19) 0.0212(19) 0.031(2) -0.0066(16) -0.0090(16) -0.0062(16) C34 0.0141(17) 0.0163(17) 0.0104(16) -0.0005(13) -0.0035(13) -0.0029(14) C35 0.0157(17) 0.0153(17) 0.0115(16) -0.0018(13) -0.0037(13) -0.0035(14) C36 0.0176(18) 0.0235(19) 0.0119(17) 0.0027(14) -0.0046(14) -0.0072(15) C37 0.0202(19) 0.0233(19) 0.0100(16) -0.0025(14) -0.0047(14) -0.0029(16) C38 0.027(2) 0.0158(18) 0.0157(18) -0.0052(14) -0.0066(15) -0.0015(16) C39 0.0206(19) 0.0183(18) 0.0164(17) -0.0010(14) -0.0047(14) -0.0078(15) C40 0.024(2) 0.033(2) 0.021(2) -0.0102(16) -0.0038(16) 0.0000(17) C41 0.0169(18) 0.0146(17) 0.0153(17) 0.0019(13) -0.0095(14) -0.0032(14) C42 0.0189(19) 0.0183(18) 0.0175(18) -0.0018(14) -0.0056(14) -0.0008(15) C43 0.026(2) 0.0158(18) 0.0232(19) 0.0041(14) -0.0086(15) -0.0064(16) C44 0.0146(17) 0.0148(17) 0.0144(17) 0.0004(13) -0.0022(13) -0.0057(14) C45 0.0193(19) 0.0234(19) 0.0201(18) -0.0029(15) -0.0012(14) -0.0106(16) C46 0.0243(19) 0.0187(18) 0.0137(17) -0.0003(14) -0.0046(14) -0.0081(16) C47 0.0127(17) 0.0241(19) 0.0216(18) -0.0050(15) -0.0046(14) -0.0045(15) C48 0.0153(18) 0.027(2) 0.0212(19) -0.0038(15) -0.0069(14) -0.0003(16) C49 0.0175(19) 0.032(2) 0.035(2) -0.0100(17) -0.0087(16) -0.0098(17) C50 0.0204(19) 0.0170(18) 0.0151(17) -0.0003(14) 0.0003(14) -0.0050(15) C51 0.029(2) 0.032(2) 0.0192(19) 0.0046(16) -0.0069(16) -0.0052(18) C52 0.028(2) 0.031(2) 0.034(2) 0.0095(18) 0.0005(17) -0.0142(19) 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' Br Br -0.2901 2.4595 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Mo2 Mo1 N1 110.66(7) . . ? Mo2 Mo1 P2 113.51(2) . . ? N1 Mo1 P2 78.38(7) . . ? Mo2 Mo1 P1 105.04(2) . . ? N1 Mo1 P1 73.74(7) . . ? P2 Mo1 P1 138.36(3) . . ? Mo2 Mo1 Br1 108.309(15) . . ? N1 Mo1 Br1 141.03(7) . . ? P2 Mo1 Br1 86.30(2) . . ? P1 Mo1 Br1 96.34(2) . . ? C2 P1 C15 109.20(14) . . ? C2 P1 C18 101.42(14) . . ? C15 P1 C18 108.73(15) . . ? C2 P1 Mo1 97.96(10) . . ? C15 P1 Mo1 130.13(11) . . ? C18 P1 Mo1 105.62(10) . . ? C9 P2 C21 113.70(16) . . ? C9 P2 C24 100.46(15) . . ? C21 P2 C24 107.67(17) . . ? C9 P2 Mo1 101.04(10) . . ? C21 P2 Mo1 121.29(14) . . ? C24 P2 Mo1 110.70(11) . . ? C8 N1 C1 118.7(2) . . ? C8 N1 Mo1 121.95(19) . . ? C1 N1 Mo1 119.34(19) . . ? C6 C1 N1 125.7(3) . . ? C6 C1 C2 115.9(3) . . ? N1 C1 C2 118.3(3) . . ? C3 C2 C1 121.3(3) . . ? C3 C2 P1 125.2(2) . . ? C1 C2 P1 113.5(2) . . ? C2 C3 C4 122.1(3) . . ? C2 C3 H3 119.0 . . ? C4 C3 H3 119.0 . . ? C3 C4 C5 116.1(3) . . ? C3 C4 C7 121.8(3) . . ? C5 C4 C7 122.1(3) . . ? C6 C5 C4 122.5(3) . . ? C6 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? C5 C6 C1 122.0(3) . . ? C5 C6 H6 119.0 . . ? C1 C6 H6 119.0 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C13 C8 N1 124.2(3) . . ? C13 C8 C9 115.2(3) . . ? N1 C8 C9 120.6(3) . . ? C10 C9 C8 120.8(3) . . ? C10 C9 P2 122.2(2) . . ? C8 C9 P2 115.8(2) . . ? C11 C10 C9 122.9(3) . . ? C11 C10 H10 118.6 . . ? C9 C10 H10 118.6 . . ? C10 C11 C12 116.3(3) . . ? C10 C11 C14 121.6(3) . . ? C12 C11 C14 122.0(3) . . ? C13 C12 C11 121.9(3) . . ? C13 C12 H12 119.1 . . ? C11 C12 H12 119.1 . . ? C12 C13 C8 122.4(3) . . ? C12 C13 H13 118.8 . . ? C8 C13 H13 118.8 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C17 109.4(3) . . ? C16 C15 P1 118.4(2) . . ? C17 C15 P1 108.8(2) . . ? C16 C15 H15 106.5 . . ? C17 C15 H15 106.5 . . ? P1 C15 H15 106.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C20 112.2(3) . . ? C19 C18 P1 115.4(2) . . ? C20 C18 P1 112.0(2) . . ? C19 C18 H18 105.4 . . ? C20 C18 H18 105.4 . . ? P1 C18 H18 105.4 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C23 113.2(3) . . ? C22 C21 P2 120.8(3) . . ? C23 C21 P2 108.6(3) . . ? C22 C21 H21 104.1 . . ? C23 C21 H21 104.1 . . ? P2 C21 H21 104.1 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C26 109.1(3) . . ? C25 C24 P2 110.7(2) . . ? C26 C24 P2 115.8(2) . . ? C25 C24 H24 106.9 . . ? C26 C24 H24 106.9 . . ? P2 C24 H24 106.9 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N2 Mo2 Mo1 114.69(7) . . ? N2 Mo2 P3 75.04(7) . . ? Mo1 Mo2 P3 106.74(2) . . ? N2 Mo2 Br2 135.47(7) . . ? Mo1 Mo2 Br2 109.113(14) . . ? P3 Mo2 Br2 85.38(2) . . ? N2 Mo2 P4 78.23(7) . . ? Mo1 Mo2 P4 109.03(2) . . ? P3 Mo2 P4 141.79(3) . . ? Br2 Mo2 P4 95.20(2) . . ? C28 P3 C41 102.72(14) . . ? C28 P3 C44 115.50(15) . . ? C41 P3 C44 103.78(14) . . ? C28 P3 Mo2 99.43(11) . . ? C41 P3 Mo2 111.05(11) . . ? C44 P3 Mo2 122.86(10) . . ? C35 P4 C50 104.74(15) . . ? C35 P4 C47 103.46(15) . . ? C50 P4 C47 104.96(16) . . ? C35 P4 Mo2 97.21(11) . . ? C50 P4 Mo2 122.73(11) . . ? C47 P4 Mo2 120.34(11) . . ? C34 N2 C27 117.3(2) . . ? C34 N2 Mo2 119.5(2) . . ? C27 N2 Mo2 120.04(19) . . ? C32 C27 C28 117.6(3) . . ? C32 C27 N2 122.0(3) . . ? C28 C27 N2 120.4(3) . . ? C29 C28 C27 119.6(3) . . ? C29 C28 P3 127.4(2) . . ? C27 C28 P3 112.8(2) . . ? C28 C29 C30 122.8(3) . . ? C28 C29 H29 118.6 . . ? C30 C29 H29 118.6 . . ? C29 C30 C31 116.9(3) . . ? C29 C30 C33 121.8(3) . . ? C31 C30 C33 121.3(3) . . ? C32 C31 C30 121.7(3) . . ? C32 C31 H31 119.1 . . ? C30 C31 H31 119.1 . . ? C31 C32 C27 121.2(3) . . ? C31 C32 H32 119.4 . . ? C27 C32 H32 119.4 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 N2 120.2(3) . . ? C35 C34 C39 116.1(3) . . ? N2 C34 C39 123.5(3) . . ? C34 C35 C36 120.5(3) . . ? C34 C35 P4 118.0(2) . . ? C36 C35 P4 121.3(2) . . ? C37 C36 C35 122.9(3) . . ? C37 C36 H36 118.5 . . ? C35 C36 H36 118.5 . . ? C36 C37 C38 116.4(3) . . ? C36 C37 C40 122.2(3) . . ? C38 C37 C40 121.4(3) . . ? C39 C38 C37 122.4(3) . . ? C39 C38 H38 118.8 . . ? C37 C38 H38 118.8 . . ? C38 C39 C34 121.7(3) . . ? C38 C39 H39 119.2 . . ? C34 C39 H39 119.2 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C43 109.6(3) . . ? C42 C41 P3 112.7(2) . . ? C43 C41 P3 113.2(2) . . ? C42 C41 H41 107.0 . . ? C43 C41 H41 107.0 . . ? P3 C41 H41 107.0 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C45 C44 C46 110.7(3) . . ? C45 C44 P3 119.8(2) . . ? C46 C44 P3 110.8(2) . . ? C45 C44 H44 104.7 . . ? C46 C44 H44 104.7 . . ? P3 C44 H44 104.7 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C49 C47 C48 111.1(3) . . ? C49 C47 P4 110.9(2) . . ? C48 C47 P4 112.6(2) . . ? C49 C47 H47 107.3 . . ? C48 C47 H47 107.3 . . ? P4 C47 H47 107.3 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C52 C50 C51 110.0(3) . . ? C52 C50 P4 116.7(3) . . ? C51 C50 P4 109.3(2) . . ? C52 C50 H50 106.8 . . ? C51 C50 H50 106.8 . . ? P4 C50 H50 106.8 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 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 Mo2 2.1720(4) . ? Mo1 N1 2.190(2) . ? Mo1 P2 2.5211(9) . ? Mo1 P1 2.5319(8) . ? Mo1 Br1 2.5694(4) . ? P1 C2 1.815(3) . ? P1 C15 1.844(3) . ? P1 C18 1.873(3) . ? P2 C9 1.813(3) . ? P2 C21 1.846(4) . ? P2 C24 1.863(3) . ? N1 C8 1.411(4) . ? N1 C1 1.415(4) . ? C1 C6 1.403(4) . ? C1 C2 1.415(4) . ? C2 C3 1.393(4) . ? C3 C4 1.397(4) . ? C3 H3 0.9500 . ? C4 C5 1.397(4) . ? C4 C7 1.499(4) . ? C5 C6 1.377(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C13 1.406(4) . ? C8 C9 1.419(4) . ? C9 C10 1.394(4) . ? C10 C11 1.384(4) . ? C10 H10 0.9500 . ? C11 C12 1.391(4) . ? C11 C14 1.505(4) . ? C12 C13 1.385(4) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.528(4) . ? C15 C17 1.529(4) . ? C15 H15 1.0000 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.530(4) . ? C18 C20 1.539(4) . ? C18 H18 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.496(5) . ? C21 C23 1.534(5) . ? C21 H21 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.524(5) . ? C24 C26 1.537(4) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? Mo2 N2 2.164(2) . ? Mo2 P3 2.5379(9) . ? Mo2 Br2 2.5441(4) . ? Mo2 P4 2.5512(9) . ? P3 C28 1.826(3) . ? P3 C41 1.860(3) . ? P3 C44 1.873(3) . ? P4 C35 1.815(3) . ? P4 C50 1.858(3) . ? P4 C47 1.859(3) . ? N2 C34 1.407(4) . ? N2 C27 1.417(4) . ? C27 C32 1.403(4) . ? C27 C28 1.416(4) . ? C28 C29 1.388(4) . ? C29 C30 1.393(4) . ? C29 H29 0.9500 . ? C30 C31 1.393(5) . ? C30 C33 1.508(5) . ? C31 C32 1.384(5) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.403(4) . ? C34 C39 1.420(4) . ? C35 C36 1.404(4) . ? C36 C37 1.379(5) . ? C36 H36 0.9500 . ? C37 C38 1.390(5) . ? C37 C40 1.515(5) . ? C38 C39 1.376(5) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.524(4) . ? C41 C43 1.533(4) . ? C41 H41 1.0000 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.520(4) . ? C44 C46 1.541(4) . ? C44 H44 1.0000 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C49 1.525(4) . ? C47 C48 1.530(5) . ? C47 H47 1.0000 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C52 1.522(5) . ? C50 C51 1.528(5) . ? C50 H50 1.0000 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C15 H15 Br2 1.00 2.73 3.446(3) 128.8 . C17 H17A Br2 0.98 3.07 3.811(3) 133.1 2_665 C20 H20B Br1 0.98 2.85 3.779(3) 158.9 . C24 H24 Br1 1.00 2.91 3.469(3) 116.0 . C25 H25B Br1 0.98 2.99 3.668(4) 127.7 . C44 H44 Br1 1.00 2.61 3.395(3) 135.6 . C46 H46C Br2 0.98 2.99 3.872(3) 150.2 . C48 H48B Br2 0.98 2.71 3.590(3) 148.9 . C49 H49A Br1 0.98 3.02 3.980(3) 166.4 1_455 C49 H49C Br2 0.98 2.94 3.769(4) 142.5 . C50 H50 N1 1.00 2.62 3.448(4) 140.6 . 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 C8 N1 C1 C6 31.8(4) . . . . ? Mo1 N1 C1 C6 -147.7(3) . . . . ? C8 N1 C1 C2 -152.4(3) . . . . ? Mo1 N1 C1 C2 28.1(4) . . . . ? C6 C1 C2 C3 3.7(4) . . . . ? N1 C1 C2 C3 -172.5(3) . . . . ? C6 C1 C2 P1 -176.2(2) . . . . ? N1 C1 C2 P1 7.6(4) . . . . ? C15 P1 C2 C3 11.7(3) . . . . ? C18 P1 C2 C3 -102.9(3) . . . . ? Mo1 P1 C2 C3 149.3(3) . . . . ? C15 P1 C2 C1 -168.4(2) . . . . ? C18 P1 C2 C1 77.0(2) . . . . ? Mo1 P1 C2 C1 -30.8(2) . . . . ? C1 C2 C3 C4 -2.6(5) . . . . ? P1 C2 C3 C4 177.3(2) . . . . ? C2 C3 C4 C5 -1.2(5) . . . . ? C2 C3 C4 C7 176.1(3) . . . . ? C3 C4 C5 C6 3.8(5) . . . . ? C7 C4 C5 C6 -173.4(3) . . . . ? C4 C5 C6 C1 -2.8(5) . . . . ? N1 C1 C6 C5 174.8(3) . . . . ? C2 C1 C6 C5 -1.1(5) . . . . ? C1 N1 C8 C13 19.0(4) . . . . ? Mo1 N1 C8 C13 -161.5(2) . . . . ? C1 N1 C8 C9 -164.4(3) . . . . ? Mo1 N1 C8 C9 15.0(4) . . . . ? C13 C8 C9 C10 -8.7(4) . . . . ? N1 C8 C9 C10 174.5(3) . . . . ? C13 C8 C9 P2 158.7(2) . . . . ? N1 C8 C9 P2 -18.2(4) . . . . ? C21 P2 C9 C10 -49.2(3) . . . . ? C24 P2 C9 C10 65.5(3) . . . . ? Mo1 P2 C9 C10 179.2(2) . . . . ? C21 P2 C9 C8 143.6(3) . . . . ? C24 P2 C9 C8 -101.7(3) . . . . ? Mo1 P2 C9 C8 12.0(3) . . . . ? C8 C9 C10 C11 3.5(5) . . . . ? P2 C9 C10 C11 -163.0(3) . . . . ? C9 C10 C11 C12 3.1(5) . . . . ? C9 C10 C11 C14 179.6(3) . . . . ? C10 C11 C12 C13 -4.2(5) . . . . ? C14 C11 C12 C13 179.3(3) . . . . ? C11 C12 C13 C8 -1.3(5) . . . . ? N1 C8 C13 C12 -175.6(3) . . . . ? C9 C8 C13 C12 7.6(4) . . . . ? C2 P1 C15 C16 -73.7(3) . . . . ? C18 P1 C15 C16 36.2(3) . . . . ? Mo1 P1 C15 C16 167.28(18) . . . . ? C2 P1 C15 C17 160.6(2) . . . . ? C18 P1 C15 C17 -89.6(2) . . . . ? Mo1 P1 C15 C17 41.6(3) . . . . ? C2 P1 C18 C19 43.4(3) . . . . ? C15 P1 C18 C19 -71.6(3) . . . . ? Mo1 P1 C18 C19 145.1(2) . . . . ? C2 P1 C18 C20 173.4(2) . . . . ? C15 P1 C18 C20 58.4(3) . . . . ? Mo1 P1 C18 C20 -84.9(2) . . . . ? C9 P2 C21 C22 19.4(4) . . . . ? C24 P2 C21 C22 -90.9(4) . . . . ? Mo1 P2 C21 C22 140.2(3) . . . . ? C9 P2 C21 C23 152.6(2) . . . . ? C24 P2 C21 C23 42.2(3) . . . . ? Mo1 P2 C21 C23 -86.7(3) . . . . ? C9 P2 C24 C25 58.3(3) . . . . ? C21 P2 C24 C25 177.5(2) . . . . ? Mo1 P2 C24 C25 -47.9(2) . . . . ? C9 P2 C24 C26 -66.6(3) . . . . ? C21 P2 C24 C26 52.6(3) . . . . ? Mo1 P2 C24 C26 -172.8(2) . . . . ? C34 N2 C27 C32 48.5(4) . . . . ? Mo2 N2 C27 C32 -151.6(2) . . . . ? C34 N2 C27 C28 -132.4(3) . . . . ? Mo2 N2 C27 C28 27.5(4) . . . . ? C32 C27 C28 C29 -3.4(5) . . . . ? N2 C27 C28 C29 177.6(3) . . . . ? C32 C27 C28 P3 -178.4(2) . . . . ? N2 C27 C28 P3 2.5(4) . . . . ? C41 P3 C28 C29 -83.7(3) . . . . ? C44 P3 C28 C29 28.5(3) . . . . ? Mo2 P3 C28 C29 162.0(3) . . . . ? C41 P3 C28 C27 90.8(2) . . . . ? C44 P3 C28 C27 -156.9(2) . . . . ? Mo2 P3 C28 C27 -23.4(2) . . . . ? C27 C28 C29 C30 1.7(5) . . . . ? P3 C28 C29 C30 176.0(3) . . . . ? C28 C29 C30 C31 0.8(5) . . . . ? C28 C29 C30 C33 -178.7(3) . . . . ? C29 C30 C31 C32 -1.5(5) . . . . ? C33 C30 C31 C32 178.0(3) . . . . ? C30 C31 C32 C27 -0.3(5) . . . . ? C28 C27 C32 C31 2.7(5) . . . . ? N2 C27 C32 C31 -178.2(3) . . . . ? C27 N2 C34 C35 -175.5(3) . . . . ? Mo2 N2 C34 C35 24.5(4) . . . . ? C27 N2 C34 C39 9.9(4) . . . . ? Mo2 N2 C34 C39 -150.1(2) . . . . ? N2 C34 C35 C36 -177.9(3) . . . . ? C39 C34 C35 C36 -2.9(4) . . . . ? N2 C34 C35 P4 -3.2(4) . . . . ? C39 C34 C35 P4 171.7(2) . . . . ? C50 P4 C35 C34 112.7(3) . . . . ? C47 P4 C35 C34 -137.6(3) . . . . ? Mo2 P4 C35 C34 -13.9(3) . . . . ? C50 P4 C35 C36 -72.7(3) . . . . ? C47 P4 C35 C36 37.0(3) . . . . ? Mo2 P4 C35 C36 160.6(2) . . . . ? C34 C35 C36 C37 2.5(5) . . . . ? P4 C35 C36 C37 -172.0(3) . . . . ? C35 C36 C37 C38 -0.1(5) . . . . ? C35 C36 C37 C40 178.3(3) . . . . ? C36 C37 C38 C39 -1.7(5) . . . . ? C40 C37 C38 C39 179.9(3) . . . . ? C37 C38 C39 C34 1.2(5) . . . . ? C35 C34 C39 C38 1.2(5) . . . . ? N2 C34 C39 C38 175.9(3) . . . . ? C28 P3 C41 C42 -65.7(3) . . . . ? C44 P3 C41 C42 173.7(2) . . . . ? Mo2 P3 C41 C42 39.8(2) . . . . ? C28 P3 C41 C43 59.4(3) . . . . ? C44 P3 C41 C43 -61.2(3) . . . . ? Mo2 P3 C41 C43 164.9(2) . . . . ? C28 P3 C44 C45 -17.7(3) . . . . ? C41 P3 C44 C45 93.9(3) . . . . ? Mo2 P3 C44 C45 -139.3(2) . . . . ? C28 P3 C44 C46 -148.5(2) . . . . ? C41 P3 C44 C46 -36.9(2) . . . . ? Mo2 P3 C44 C46 89.9(2) . . . . ? C35 P4 C47 C49 178.9(2) . . . . ? C50 P4 C47 C49 -71.5(3) . . . . ? Mo2 P4 C47 C49 72.1(3) . . . . ? C35 P4 C47 C48 53.8(3) . . . . ? C50 P4 C47 C48 163.4(2) . . . . ? Mo2 P4 C47 C48 -53.0(3) . . . . ? C35 P4 C50 C52 82.9(3) . . . . ? C47 P4 C50 C52 -25.7(3) . . . . ? Mo2 P4 C50 C52 -168.2(2) . . . . ? C35 P4 C50 C51 -42.7(3) . . . . ? C47 P4 C50 C51 -151.3(2) . . . . ? Mo2 P4 C50 C51 66.2(3) . . . . ?