# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_4 _database_code_depnum_ccdc_archive 'CCDC 900033' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C31 H40 B Cr N3 O5 Si2' _chemical_formula_sum 'C31 H40 B Cr N3 O5 Si2' _chemical_formula_weight 653.65 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' 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.0326(6) _cell_length_b 22.2434(14) _cell_length_c 9.4427(6) _cell_angle_alpha 90.00 _cell_angle_beta 114.527(3) _cell_angle_gamma 90.00 _cell_volume 1725.99(19) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7920 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 29.80 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.258 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 0.441 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6168 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details 'Sadabs 2008/1 (Bruker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold nitrogen (Oxford Cryostream 700). ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'Bruker X8-APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48853 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0358 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 30.51 _reflns_number_total 9441 _reflns_number_gt 8677 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2010.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.68A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.68A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.1008P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.005(9) _refine_ls_number_reflns 9441 _refine_ls_number_parameters 400 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0710 _refine_ls_wR_factor_gt 0.0692 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 1.14555(3) 0.462070(10) 0.69121(2) 0.01601(6) Uani 1 1 d . . . C1 C 1.31123(19) 0.40409(7) 0.76972(18) 0.0200(3) Uani 1 1 d . . . O1 O 1.41526(15) 0.36959(5) 0.81581(15) 0.0282(3) Uani 1 1 d . . . C2 C 1.12942(18) 0.47272(6) 0.88476(18) 0.0217(3) Uani 1 1 d . . . O2 O 1.11760(16) 0.48061(6) 0.99873(14) 0.0326(3) Uani 1 1 d . . . C3 C 1.32101(19) 0.51857(7) 0.76434(18) 0.0181(3) Uani 1 1 d . . . O3 O 1.43894(14) 0.54583(5) 0.81750(14) 0.0236(2) Uani 1 1 d . . . C4 C 0.99222(19) 0.39764(7) 0.6348(2) 0.0238(3) Uani 1 1 d . . . O4 O 0.91428(15) 0.35535(5) 0.60813(17) 0.0362(3) Uani 1 1 d . . . C5 C 1.14871(18) 0.45725(8) 0.49111(18) 0.0245(3) Uani 1 1 d . . . O5 O 1.14977(15) 0.45383(7) 0.37088(14) 0.0401(3) Uani 1 1 d . . . C1_1 C 0.98098(18) 0.52889(6) 0.61160(17) 0.0150(3) Uani 1 1 d . . . N2_1 N 0.81992(14) 0.53485(5) 0.51358(14) 0.0150(2) Uani 1 1 d . . . C3_1 C 0.71046(17) 0.48714(6) 0.43422(17) 0.0168(3) Uani 1 1 d . . . C4_1 C 0.67540(18) 0.47613(6) 0.27880(17) 0.0194(3) Uani 1 1 d . . . C5_1 C 0.56331(19) 0.43059(7) 0.20354(19) 0.0249(3) Uani 1 1 d . . . H5_1 H 0.5378 0.4223 0.0973 0.030 Uiso 1 1 calc R . . C6_1 C 0.48877(19) 0.39747(7) 0.2789(2) 0.0262(3) Uani 1 1 d . . . C7_1 C 0.52844(19) 0.40929(7) 0.4354(2) 0.0243(3) Uani 1 1 d . . . H7_1 H 0.4787 0.3862 0.4885 0.029 Uiso 1 1 calc R . . C8_1 C 0.63886(17) 0.45396(7) 0.51586(17) 0.0192(3) Uani 1 1 d . . . C9_1 C 0.7538(2) 0.51201(7) 0.19214(18) 0.0234(3) Uani 1 1 d . . . H9A_1 H 0.7291 0.5548 0.1952 0.035 Uiso 1 1 calc R . . H9B_1 H 0.7110 0.4985 0.0837 0.035 Uiso 1 1 calc R . . H9C_1 H 0.8719 0.5060 0.2414 0.035 Uiso 1 1 calc R . . C10_1 C 0.3638(2) 0.34975(8) 0.1938(2) 0.0369(4) Uani 1 1 d . . . H10A_1 H 0.3940 0.3118 0.2517 0.055 Uiso 1 1 calc R . . H10B_1 H 0.3598 0.3440 0.0894 0.055 Uiso 1 1 calc R . . H10C_1 H 0.2566 0.3626 0.1852 0.055 Uiso 1 1 calc R . . C11_1 C 0.67997(18) 0.46587(8) 0.68520(17) 0.0231(3) Uani 1 1 d . . . H11A_1 H 0.7908 0.4519 0.7488 0.035 Uiso 1 1 calc R . . H11B_1 H 0.6031 0.4444 0.7157 0.035 Uiso 1 1 calc R . . H11C_1 H 0.6728 0.5091 0.7012 0.035 Uiso 1 1 calc R . . C1_2 C 0.99755(17) 0.59562(6) 0.64797(16) 0.0151(3) Uani 1 1 d . . . N2_2 N 1.11501(15) 0.61849(5) 0.76243(14) 0.0162(2) Uani 1 1 d . . . C3_2 C 1.10874(17) 0.67856(6) 0.81072(16) 0.0167(3) Uani 1 1 d . . . C4_2 C 0.99690(18) 0.69390(7) 0.87349(17) 0.0202(3) Uani 1 1 d . . . C5_2 C 1.0063(2) 0.75139(8) 0.93525(18) 0.0248(3) Uani 1 1 d . . . H5_2 H 0.9333 0.7620 0.9801 0.030 Uiso 1 1 calc R . . C6_2 C 1.1185(2) 0.79359(7) 0.93347(19) 0.0260(3) Uani 1 1 d . . . C7_2 C 1.2275(2) 0.77702(7) 0.87214(19) 0.0243(3) Uani 1 1 d . . . H7_2 H 1.3044 0.8057 0.8697 0.029 Uiso 1 1 calc R . . C8_2 C 1.22783(18) 0.71925(7) 0.81361(17) 0.0197(3) Uani 1 1 d . . . C9_2 C 0.8757(2) 0.64927(8) 0.8824(2) 0.0302(4) Uani 1 1 d . . . H9A_2 H 0.7855 0.6450 0.7794 0.045 Uiso 1 1 calc R . . H9B_2 H 0.8338 0.6635 0.9569 0.045 Uiso 1 1 calc R . . H9C_2 H 0.9290 0.6102 0.9165 0.045 Uiso 1 1 calc R . . C10_2 C 1.1234(2) 0.85600(9) 0.9977(3) 0.0425(5) Uani 1 1 d . . . H10A_2 H 1.2363 0.8702 1.0457 0.064 Uiso 1 1 calc R . . H10B_2 H 1.0787 0.8551 1.0761 0.064 Uiso 1 1 calc R . . H10C_2 H 1.0585 0.8832 0.9131 0.064 Uiso 1 1 calc R . . C11_2 C 1.35427(19) 0.70200(8) 0.7575(2) 0.0253(3) Uani 1 1 d . . . H11A_2 H 1.3097 0.7065 0.6441 0.038 Uiso 1 1 calc R . . H11B_2 H 1.3864 0.6601 0.7854 0.038 Uiso 1 1 calc R . . H11C_2 H 1.4495 0.7281 0.8061 0.038 Uiso 1 1 calc R . . B1 B 0.81540(19) 0.60264(7) 0.51309(18) 0.0155(3) Uani 1 1 d . . . N1 N 0.70491(14) 0.64493(5) 0.41818(13) 0.0151(2) Uani 1 1 d . . . Si1_3 Si 0.48846(5) 0.638805(18) 0.34451(5) 0.01778(9) Uani 1 1 d . . . C1_3 C 0.43362(19) 0.59179(7) 0.47803(19) 0.0246(3) Uani 1 1 d . . . H1A_3 H 0.4572 0.5495 0.4665 0.037 Uiso 1 1 calc R . . H1B_3 H 0.3174 0.5964 0.4524 0.037 Uiso 1 1 calc R . . H1C_3 H 0.4973 0.6046 0.5857 0.037 Uiso 1 1 calc R . . C2_3 C 0.39700(19) 0.60510(8) 0.14706(18) 0.0270(3) Uani 1 1 d . . . H2A_3 H 0.4333 0.6274 0.0778 0.040 Uiso 1 1 calc R . . H2B_3 H 0.2781 0.6070 0.1066 0.040 Uiso 1 1 calc R . . H2C_3 H 0.4313 0.5630 0.1526 0.040 Uiso 1 1 calc R . . C3_3 C 0.4026(2) 0.71492(7) 0.3433(2) 0.0270(3) Uani 1 1 d . . . H3A_3 H 0.4470 0.7310 0.4495 0.041 Uiso 1 1 calc R . . H3B_3 H 0.2838 0.7122 0.3034 0.041 Uiso 1 1 calc R . . H3C_3 H 0.4317 0.7417 0.2764 0.041 Uiso 1 1 calc R . . Si1_4 Si 0.79077(5) 0.709436(17) 0.36840(5) 0.01668(8) Uani 1 1 d . . . C1_4 C 0.66927(19) 0.72672(7) 0.15779(17) 0.0217(3) Uani 1 1 d . . . H1A_4 H 0.6576 0.6902 0.0960 0.033 Uiso 1 1 calc R . . H1B_4 H 0.7252 0.7577 0.1244 0.033 Uiso 1 1 calc R . . H1C_4 H 0.5613 0.7414 0.1426 0.033 Uiso 1 1 calc R . . C2_4 C 0.8020(2) 0.77393(7) 0.49690(19) 0.0248(3) Uani 1 1 d . . . H2A_4 H 0.6918 0.7856 0.4817 0.037 Uiso 1 1 calc R . . H2B_4 H 0.8554 0.8079 0.4712 0.037 Uiso 1 1 calc R . . H2C_4 H 0.8647 0.7623 0.6057 0.037 Uiso 1 1 calc R . . C3_4 C 0.99624(19) 0.68971(8) 0.3807(2) 0.0261(3) Uani 1 1 d . . . H3A_4 H 1.0669 0.6778 0.4875 0.039 Uiso 1 1 calc R . . H3B_4 H 1.0432 0.7247 0.3511 0.039 Uiso 1 1 calc R . . H3C_4 H 0.9867 0.6563 0.3098 0.039 Uiso 1 1 calc R . . 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 Cr1 0.01589(11) 0.01328(10) 0.01757(11) -0.00001(9) 0.00565(9) 0.00225(9) C1 0.0213(8) 0.0170(7) 0.0200(8) -0.0018(6) 0.0069(6) -0.0022(6) O1 0.0243(6) 0.0200(6) 0.0347(7) 0.0015(5) 0.0068(5) 0.0076(5) C2 0.0211(7) 0.0155(8) 0.0262(8) 0.0017(6) 0.0076(6) -0.0003(6) O2 0.0406(7) 0.0359(7) 0.0258(6) -0.0017(5) 0.0183(6) -0.0057(5) C3 0.0204(8) 0.0171(7) 0.0177(7) 0.0028(6) 0.0089(6) 0.0058(6) O3 0.0206(6) 0.0227(6) 0.0280(6) 0.0001(5) 0.0106(5) 0.0005(5) C4 0.0206(8) 0.0197(8) 0.0305(9) -0.0019(7) 0.0099(7) 0.0055(7) O4 0.0280(6) 0.0194(6) 0.0611(9) -0.0074(6) 0.0183(6) -0.0022(5) C5 0.0198(7) 0.0247(8) 0.0264(8) -0.0031(7) 0.0069(6) 0.0038(7) O5 0.0373(7) 0.0609(9) 0.0229(6) -0.0006(6) 0.0132(5) 0.0137(7) C1_1 0.0182(7) 0.0142(7) 0.0138(6) 0.0005(5) 0.0077(6) -0.0004(5) N2_1 0.0152(6) 0.0136(6) 0.0159(6) 0.0001(5) 0.0061(5) -0.0004(5) C3_1 0.0141(6) 0.0139(6) 0.0194(7) 0.0006(5) 0.0039(6) 0.0014(5) C4_1 0.0165(7) 0.0182(7) 0.0209(7) -0.0011(5) 0.0053(6) 0.0029(5) C5_1 0.0206(8) 0.0225(8) 0.0247(8) -0.0045(6) 0.0026(7) 0.0020(6) C6_1 0.0169(7) 0.0168(7) 0.0372(9) -0.0047(7) 0.0035(7) -0.0008(6) C7_1 0.0176(7) 0.0178(7) 0.0370(9) 0.0032(7) 0.0109(7) 0.0013(6) C8_1 0.0149(6) 0.0154(7) 0.0258(7) 0.0019(6) 0.0069(6) 0.0024(6) C9_1 0.0242(8) 0.0265(8) 0.0175(7) -0.0003(6) 0.0067(6) -0.0011(6) C10_1 0.0267(9) 0.0243(8) 0.0485(11) -0.0095(8) 0.0044(8) -0.0066(7) C11_1 0.0239(7) 0.0217(7) 0.0266(7) 0.0061(7) 0.0133(6) 0.0032(7) C1_2 0.0166(7) 0.0140(6) 0.0168(6) 0.0004(5) 0.0090(6) 0.0011(5) N2_2 0.0176(6) 0.0148(5) 0.0166(6) -0.0008(5) 0.0074(5) 0.0008(5) C3_2 0.0176(7) 0.0158(6) 0.0132(6) -0.0005(5) 0.0028(6) 0.0018(5) C4_2 0.0183(7) 0.0218(7) 0.0190(7) -0.0013(6) 0.0064(6) 0.0036(6) C5_2 0.0248(8) 0.0272(8) 0.0212(8) -0.0054(6) 0.0084(7) 0.0071(7) C6_2 0.0252(8) 0.0191(7) 0.0248(8) -0.0078(6) 0.0015(7) 0.0049(6) C7_2 0.0235(8) 0.0181(7) 0.0255(8) -0.0041(6) 0.0043(7) -0.0027(6) C8_2 0.0189(7) 0.0183(7) 0.0179(7) -0.0016(6) 0.0035(6) 0.0010(6) C9_2 0.0311(9) 0.0324(9) 0.0355(9) -0.0070(8) 0.0222(8) -0.0035(7) C10_2 0.0374(10) 0.0277(9) 0.0588(13) -0.0221(9) 0.0164(10) -0.0011(8) C11_2 0.0231(8) 0.0249(8) 0.0289(8) -0.0084(7) 0.0117(7) -0.0075(7) B1 0.0173(7) 0.0157(7) 0.0158(7) -0.0004(6) 0.0091(6) -0.0009(6) N1 0.0134(5) 0.0156(5) 0.0161(6) 0.0009(5) 0.0058(5) -0.0013(5) Si1_3 0.01414(18) 0.01922(19) 0.0191(2) 0.00384(16) 0.00598(16) 0.00224(16) C1_3 0.0212(7) 0.0255(8) 0.0318(8) 0.0078(7) 0.0155(7) 0.0038(6) C2_3 0.0222(8) 0.0299(9) 0.0215(8) 0.0015(7) 0.0018(7) -0.0009(7) C3_3 0.0242(8) 0.0251(8) 0.0366(9) 0.0078(7) 0.0175(7) 0.0078(7) Si1_4 0.01724(18) 0.01635(18) 0.01731(19) 0.00313(15) 0.00802(15) 0.00136(16) C1_4 0.0230(7) 0.0252(8) 0.0194(7) 0.0048(6) 0.0112(6) 0.0039(6) C2_4 0.0305(9) 0.0186(7) 0.0230(8) 0.0002(6) 0.0089(7) -0.0035(6) C3_4 0.0194(7) 0.0302(8) 0.0302(9) 0.0099(7) 0.0118(7) 0.0020(6) _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 Cr1 C1 1.8792(16) . ? Cr1 C5 1.9045(16) . ? Cr1 C2 1.9075(16) . ? Cr1 C4 1.9088(17) . ? Cr1 C3 1.9129(16) . ? Cr1 C1_1 2.0139(15) . ? C1 O1 1.150(2) . ? C2 O2 1.1384(19) . ? C3 O3 1.1448(19) . ? C4 O4 1.139(2) . ? C5 O5 1.1419(19) . ? C1_1 N2_1 1.3685(19) . ? C1_1 C1_2 1.517(2) . ? N2_1 C3_1 1.4318(18) . ? N2_1 B1 1.508(2) . ? C3_1 C4_1 1.389(2) . ? C3_1 C8_1 1.404(2) . ? C4_1 C5_1 1.400(2) . ? C4_1 C9_1 1.513(2) . ? C5_1 C6_1 1.379(2) . ? C5_1 H5_1 0.9500 . ? C6_1 C7_1 1.394(2) . ? C6_1 C10_1 1.515(2) . ? C7_1 C8_1 1.389(2) . ? C7_1 H7_1 0.9500 . ? C8_1 C11_1 1.507(2) . ? C9_1 H9A_1 0.9800 . ? C9_1 H9B_1 0.9800 . ? C9_1 H9C_1 0.9800 . ? C10_1 H10A_1 0.9800 . ? C10_1 H10B_1 0.9800 . ? C10_1 H10C_1 0.9800 . ? C11_1 H11A_1 0.9800 . ? C11_1 H11B_1 0.9800 . ? C11_1 H11C_1 0.9800 . ? C1_2 N2_2 1.2651(19) . ? C1_2 B1 1.617(2) . ? N2_2 C3_2 1.4206(18) . ? C3_2 C8_2 1.397(2) . ? C3_2 C4_2 1.409(2) . ? C4_2 C5_2 1.393(2) . ? C4_2 C9_2 1.506(2) . ? C5_2 C6_2 1.387(2) . ? C5_2 H5_2 0.9500 . ? C6_2 C7_2 1.383(2) . ? C6_2 C10_2 1.508(2) . ? C7_2 C8_2 1.399(2) . ? C7_2 H7_2 0.9500 . ? C8_2 C11_2 1.495(2) . ? C9_2 H9A_2 0.9800 . ? C9_2 H9B_2 0.9800 . ? C9_2 H9C_2 0.9800 . ? C10_2 H10A_2 0.9800 . ? C10_2 H10B_2 0.9800 . ? C10_2 H10C_2 0.9800 . ? C11_2 H11A_2 0.9800 . ? C11_2 H11B_2 0.9800 . ? C11_2 H11C_2 0.9800 . ? B1 N1 1.393(2) . ? N1 Si1_4 1.7843(12) . ? N1 Si1_3 1.7876(12) . ? Si1_3 C2_3 1.8552(17) . ? Si1_3 C1_3 1.8567(15) . ? Si1_3 C3_3 1.8605(16) . ? C1_3 H1A_3 0.9800 . ? C1_3 H1B_3 0.9800 . ? C1_3 H1C_3 0.9800 . ? C2_3 H2A_3 0.9800 . ? C2_3 H2B_3 0.9800 . ? C2_3 H2C_3 0.9800 . ? C3_3 H3A_3 0.9800 . ? C3_3 H3B_3 0.9800 . ? C3_3 H3C_3 0.9800 . ? Si1_4 C2_4 1.8543(16) . ? Si1_4 C3_4 1.8633(16) . ? Si1_4 C1_4 1.8696(15) . ? C1_4 H1A_4 0.9800 . ? C1_4 H1B_4 0.9800 . ? C1_4 H1C_4 0.9800 . ? C2_4 H2A_4 0.9800 . ? C2_4 H2B_4 0.9800 . ? C2_4 H2C_4 0.9800 . ? C3_4 H3A_4 0.9800 . ? C3_4 H3B_4 0.9800 . ? C3_4 H3C_4 0.9800 . ? 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 Cr1 C5 90.88(7) . . ? C1 Cr1 C2 94.15(7) . . ? C5 Cr1 C2 174.94(7) . . ? C1 Cr1 C4 87.80(7) . . ? C5 Cr1 C4 89.37(7) . . ? C2 Cr1 C4 91.46(7) . . ? C1 Cr1 C3 84.47(6) . . ? C5 Cr1 C3 92.50(7) . . ? C2 Cr1 C3 87.36(6) . . ? C4 Cr1 C3 172.07(7) . . ? C1 Cr1 C1_1 175.75(7) . . ? C5 Cr1 C1_1 89.08(6) . . ? C2 Cr1 C1_1 85.86(6) . . ? C4 Cr1 C1_1 96.45(6) . . ? C3 Cr1 C1_1 91.29(6) . . ? O1 C1 Cr1 177.92(14) . . ? O2 C2 Cr1 178.04(14) . . ? O3 C3 Cr1 170.75(13) . . ? O4 C4 Cr1 172.90(14) . . ? O5 C5 Cr1 179.31(17) . . ? N2_1 C1_1 C1_2 92.04(11) . . ? N2_1 C1_1 Cr1 137.45(11) . . ? C1_2 C1_1 Cr1 130.50(10) . . ? C1_1 N2_1 C3_1 126.26(12) . . ? C1_1 N2_1 B1 96.82(11) . . ? C3_1 N2_1 B1 136.66(12) . . ? C4_1 C3_1 C8_1 122.18(13) . . ? C4_1 C3_1 N2_1 119.26(13) . . ? C8_1 C3_1 N2_1 118.53(12) . . ? C3_1 C4_1 C5_1 117.63(14) . . ? C3_1 C4_1 C9_1 121.73(13) . . ? C5_1 C4_1 C9_1 120.63(14) . . ? C6_1 C5_1 C4_1 122.00(15) . . ? C6_1 C5_1 H5_1 119.0 . . ? C4_1 C5_1 H5_1 119.0 . . ? C5_1 C6_1 C7_1 118.76(15) . . ? C5_1 C6_1 C10_1 121.11(17) . . ? C7_1 C6_1 C10_1 120.12(16) . . ? C8_1 C7_1 C6_1 121.65(15) . . ? C8_1 C7_1 H7_1 119.2 . . ? C6_1 C7_1 H7_1 119.2 . . ? C7_1 C8_1 C3_1 117.76(14) . . ? C7_1 C8_1 C11_1 120.68(14) . . ? C3_1 C8_1 C11_1 121.56(13) . . ? C4_1 C9_1 H9A_1 109.5 . . ? C4_1 C9_1 H9B_1 109.5 . . ? H9A_1 C9_1 H9B_1 109.5 . . ? C4_1 C9_1 H9C_1 109.5 . . ? H9A_1 C9_1 H9C_1 109.5 . . ? H9B_1 C9_1 H9C_1 109.5 . . ? C6_1 C10_1 H10A_1 109.5 . . ? C6_1 C10_1 H10B_1 109.5 . . ? H10A_1 C10_1 H10B_1 109.5 . . ? C6_1 C10_1 H10C_1 109.5 . . ? H10A_1 C10_1 H10C_1 109.5 . . ? H10B_1 C10_1 H10C_1 109.5 . . ? C8_1 C11_1 H11A_1 109.5 . . ? C8_1 C11_1 H11B_1 109.5 . . ? H11A_1 C11_1 H11B_1 109.5 . . ? C8_1 C11_1 H11C_1 109.5 . . ? H11A_1 C11_1 H11C_1 109.5 . . ? H11B_1 C11_1 H11C_1 109.5 . . ? N2_2 C1_2 C1_1 123.77(13) . . ? N2_2 C1_2 B1 148.48(13) . . ? C1_1 C1_2 B1 86.77(11) . . ? C1_2 N2_2 C3_2 121.43(12) . . ? C8_2 C3_2 C4_2 121.03(13) . . ? C8_2 C3_2 N2_2 118.85(13) . . ? C4_2 C3_2 N2_2 119.60(13) . . ? C5_2 C4_2 C3_2 117.94(14) . . ? C5_2 C4_2 C9_2 120.09(14) . . ? C3_2 C4_2 C9_2 121.90(14) . . ? C6_2 C5_2 C4_2 122.28(14) . . ? C6_2 C5_2 H5_2 118.9 . . ? C4_2 C5_2 H5_2 118.9 . . ? C7_2 C6_2 C5_2 118.39(14) . . ? C7_2 C6_2 C10_2 120.42(16) . . ? C5_2 C6_2 C10_2 121.19(16) . . ? C6_2 C7_2 C8_2 121.90(15) . . ? C6_2 C7_2 H7_2 119.1 . . ? C8_2 C7_2 H7_2 119.1 . . ? C3_2 C8_2 C7_2 118.35(14) . . ? C3_2 C8_2 C11_2 121.47(13) . . ? C7_2 C8_2 C11_2 120.18(14) . . ? C4_2 C9_2 H9A_2 109.5 . . ? C4_2 C9_2 H9B_2 109.5 . . ? H9A_2 C9_2 H9B_2 109.5 . . ? C4_2 C9_2 H9C_2 109.5 . . ? H9A_2 C9_2 H9C_2 109.5 . . ? H9B_2 C9_2 H9C_2 109.5 . . ? C6_2 C10_2 H10A_2 109.5 . . ? C6_2 C10_2 H10B_2 109.5 . . ? H10A_2 C10_2 H10B_2 109.5 . . ? C6_2 C10_2 H10C_2 109.5 . . ? H10A_2 C10_2 H10C_2 109.5 . . ? H10B_2 C10_2 H10C_2 109.5 . . ? C8_2 C11_2 H11A_2 109.5 . . ? C8_2 C11_2 H11B_2 109.5 . . ? H11A_2 C11_2 H11B_2 109.5 . . ? C8_2 C11_2 H11C_2 109.5 . . ? H11A_2 C11_2 H11C_2 109.5 . . ? H11B_2 C11_2 H11C_2 109.5 . . ? N1 B1 N2_1 133.48(14) . . ? N1 B1 C1_2 142.64(13) . . ? N2_1 B1 C1_2 83.32(10) . . ? B1 N1 Si1_4 116.02(10) . . ? B1 N1 Si1_3 125.06(10) . . ? Si1_4 N1 Si1_3 118.92(7) . . ? N1 Si1_3 C2_3 112.38(7) . . ? N1 Si1_3 C1_3 109.61(6) . . ? C2_3 Si1_3 C1_3 108.77(8) . . ? N1 Si1_3 C3_3 108.60(7) . . ? C2_3 Si1_3 C3_3 110.55(8) . . ? C1_3 Si1_3 C3_3 106.77(7) . . ? Si1_3 C1_3 H1A_3 109.5 . . ? Si1_3 C1_3 H1B_3 109.5 . . ? H1A_3 C1_3 H1B_3 109.5 . . ? Si1_3 C1_3 H1C_3 109.5 . . ? H1A_3 C1_3 H1C_3 109.5 . . ? H1B_3 C1_3 H1C_3 109.5 . . ? Si1_3 C2_3 H2A_3 109.5 . . ? Si1_3 C2_3 H2B_3 109.5 . . ? H2A_3 C2_3 H2B_3 109.5 . . ? Si1_3 C2_3 H2C_3 109.5 . . ? H2A_3 C2_3 H2C_3 109.5 . . ? H2B_3 C2_3 H2C_3 109.5 . . ? Si1_3 C3_3 H3A_3 109.5 . . ? Si1_3 C3_3 H3B_3 109.5 . . ? H3A_3 C3_3 H3B_3 109.5 . . ? Si1_3 C3_3 H3C_3 109.5 . . ? H3A_3 C3_3 H3C_3 109.5 . . ? H3B_3 C3_3 H3C_3 109.5 . . ? N1 Si1_4 C2_4 111.18(6) . . ? N1 Si1_4 C3_4 108.96(7) . . ? C2_4 Si1_4 C3_4 111.05(8) . . ? N1 Si1_4 C1_4 108.56(6) . . ? C2_4 Si1_4 C1_4 112.67(7) . . ? C3_4 Si1_4 C1_4 104.14(7) . . ? Si1_4 C1_4 H1A_4 109.5 . . ? Si1_4 C1_4 H1B_4 109.5 . . ? H1A_4 C1_4 H1B_4 109.5 . . ? Si1_4 C1_4 H1C_4 109.5 . . ? H1A_4 C1_4 H1C_4 109.5 . . ? H1B_4 C1_4 H1C_4 109.5 . . ? Si1_4 C2_4 H2A_4 109.5 . . ? Si1_4 C2_4 H2B_4 109.5 . . ? H2A_4 C2_4 H2B_4 109.5 . . ? Si1_4 C2_4 H2C_4 109.5 . . ? H2A_4 C2_4 H2C_4 109.5 . . ? H2B_4 C2_4 H2C_4 109.5 . . ? Si1_4 C3_4 H3A_4 109.5 . . ? Si1_4 C3_4 H3B_4 109.5 . . ? H3A_4 C3_4 H3B_4 109.5 . . ? Si1_4 C3_4 H3C_4 109.5 . . ? H3A_4 C3_4 H3C_4 109.5 . . ? H3B_4 C3_4 H3C_4 109.5 . . ? 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 C5 Cr1 C1_1 N2_1 72.43(16) . . . . ? C2 Cr1 C1_1 N2_1 -107.83(16) . . . . ? C4 Cr1 C1_1 N2_1 -16.83(15) . . . . ? C3 Cr1 C1_1 N2_1 164.91(16) . . . . ? C5 Cr1 C1_1 C1_2 -109.15(13) . . . . ? C2 Cr1 C1_1 C1_2 70.59(13) . . . . ? C4 Cr1 C1_1 C1_2 161.59(14) . . . . ? C3 Cr1 C1_1 C1_2 -16.67(13) . . . . ? C1_2 C1_1 N2_1 C3_1 -176.66(12) . . . . ? Cr1 C1_1 N2_1 C3_1 2.1(2) . . . . ? C1_2 C1_1 N2_1 B1 8.36(11) . . . . ? Cr1 C1_1 N2_1 B1 -172.84(13) . . . . ? C1_1 N2_1 C3_1 C4_1 -99.87(17) . . . . ? B1 N2_1 C3_1 C4_1 72.9(2) . . . . ? C1_1 N2_1 C3_1 C8_1 81.71(18) . . . . ? B1 N2_1 C3_1 C8_1 -105.56(18) . . . . ? C8_1 C3_1 C4_1 C5_1 0.7(2) . . . . ? N2_1 C3_1 C4_1 C5_1 -177.70(13) . . . . ? C8_1 C3_1 C4_1 C9_1 -179.77(13) . . . . ? N2_1 C3_1 C4_1 C9_1 1.9(2) . . . . ? C3_1 C4_1 C5_1 C6_1 0.2(2) . . . . ? C9_1 C4_1 C5_1 C6_1 -179.41(14) . . . . ? C4_1 C5_1 C6_1 C7_1 -0.9(2) . . . . ? C4_1 C5_1 C6_1 C10_1 178.01(15) . . . . ? C5_1 C6_1 C7_1 C8_1 0.9(2) . . . . ? C10_1 C6_1 C7_1 C8_1 -178.03(15) . . . . ? C6_1 C7_1 C8_1 C3_1 -0.1(2) . . . . ? C6_1 C7_1 C8_1 C11_1 -179.93(14) . . . . ? C4_1 C3_1 C8_1 C7_1 -0.7(2) . . . . ? N2_1 C3_1 C8_1 C7_1 177.71(13) . . . . ? C4_1 C3_1 C8_1 C11_1 179.11(13) . . . . ? N2_1 C3_1 C8_1 C11_1 -2.5(2) . . . . ? N2_1 C1_1 C1_2 N2_2 163.88(13) . . . . ? Cr1 C1_1 C1_2 N2_2 -15.0(2) . . . . ? N2_1 C1_1 C1_2 B1 -7.76(10) . . . . ? Cr1 C1_1 C1_2 B1 173.31(11) . . . . ? C1_1 C1_2 N2_2 C3_2 -166.57(13) . . . . ? B1 C1_2 N2_2 C3_2 -2.7(3) . . . . ? C1_2 N2_2 C3_2 C8_2 -121.57(15) . . . . ? C1_2 N2_2 C3_2 C4_2 66.64(18) . . . . ? C8_2 C3_2 C4_2 C5_2 1.5(2) . . . . ? N2_2 C3_2 C4_2 C5_2 173.08(13) . . . . ? C8_2 C3_2 C4_2 C9_2 -175.39(15) . . . . ? N2_2 C3_2 C4_2 C9_2 -3.8(2) . . . . ? C3_2 C4_2 C5_2 C6_2 1.4(2) . . . . ? C9_2 C4_2 C5_2 C6_2 178.35(16) . . . . ? C4_2 C5_2 C6_2 C7_2 -1.9(2) . . . . ? C4_2 C5_2 C6_2 C10_2 178.53(16) . . . . ? C5_2 C6_2 C7_2 C8_2 -0.4(2) . . . . ? C10_2 C6_2 C7_2 C8_2 179.08(16) . . . . ? C4_2 C3_2 C8_2 C7_2 -3.7(2) . . . . ? N2_2 C3_2 C8_2 C7_2 -175.38(13) . . . . ? C4_2 C3_2 C8_2 C11_2 175.69(14) . . . . ? N2_2 C3_2 C8_2 C11_2 4.0(2) . . . . ? C6_2 C7_2 C8_2 C3_2 3.2(2) . . . . ? C6_2 C7_2 C8_2 C11_2 -176.19(15) . . . . ? C1_1 N2_1 B1 N1 164.78(16) . . . . ? C3_1 N2_1 B1 N1 -9.3(3) . . . . ? C1_1 N2_1 B1 C1_2 -7.89(10) . . . . ? C3_1 N2_1 B1 C1_2 178.01(15) . . . . ? N2_2 C1_2 B1 N1 29.2(4) . . . . ? C1_1 C1_2 B1 N1 -164.2(2) . . . . ? N2_2 C1_2 B1 N2_1 -159.6(2) . . . . ? C1_1 C1_2 B1 N2_1 7.08(9) . . . . ? N2_1 B1 N1 Si1_4 -138.53(14) . . . . ? C1_2 B1 N1 Si1_4 29.4(2) . . . . ? N2_1 B1 N1 Si1_3 41.3(2) . . . . ? C1_2 B1 N1 Si1_3 -150.79(16) . . . . ? B1 N1 Si1_3 C2_3 -94.25(13) . . . . ? Si1_4 N1 Si1_3 C2_3 85.54(9) . . . . ? B1 N1 Si1_3 C1_3 26.83(14) . . . . ? Si1_4 N1 Si1_3 C1_3 -153.39(8) . . . . ? B1 N1 Si1_3 C3_3 143.13(12) . . . . ? Si1_4 N1 Si1_3 C3_3 -37.08(10) . . . . ? B1 N1 Si1_4 C2_4 -97.75(12) . . . . ? Si1_3 N1 Si1_4 C2_4 82.45(9) . . . . ? B1 N1 Si1_4 C3_4 24.96(13) . . . . ? Si1_3 N1 Si1_4 C3_4 -154.84(8) . . . . ? B1 N1 Si1_4 C1_4 137.77(11) . . . . ? Si1_3 N1 Si1_4 C1_4 -42.03(9) . . . . ? _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.295 _refine_diff_density_min -0.215 _refine_diff_density_rms 0.046 data_5 _database_code_depnum_ccdc_archive 'CCDC 900034' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C37 H52 B Cr N3 O5 Si2' _chemical_formula_sum 'C37 H52 B Cr N3 O5 Si2' _chemical_formula_weight 737.81 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' 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Pc _symmetry_space_group_name_Hall 'P -2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 20.1795(9) _cell_length_b 11.1226(5) _cell_length_c 18.0696(8) _cell_angle_alpha 90.00 _cell_angle_beta 103.233(2) _cell_angle_gamma 90.00 _cell_volume 3948.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8123 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 26.30 _exptl_crystal_description palte _exptl_crystal_colour red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _exptl_absorpt_coefficient_mu 0.394 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.6580 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Sadabs 2008/1 (Bruker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold nitrogen (Oxford Cryostream 700). ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.00 1.00 1.00 0.1880 0.00 -1.00 -1.00 0.1910 0.00 -2.00 1.00 0.1610 0.00 0.00 1.00 0.1360 0.00 0.00 -1.00 0.1500 1.00 -2.00 1.00 0.1490 -1.00 2.00 -1.00 0.1610 1.00 -2.00 -2.00 0.1900 -1.00 0.00 0.00 0.0380 1.00 0.00 0.00 0.0400 0.00 -1.00 2.00 0.1450 0.00 1.00 -2.00 0.1590 1.00 -1.00 -2.00 0.1720 _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'Bruker X8-APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_reflns_number 31071 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0734 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.04 _diffrn_reflns_theta_max 26.37 _reflns_number_total 15470 _reflns_number_gt 12448 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2010.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.68A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.68A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.007(13) _refine_ls_number_reflns 15470 _refine_ls_number_parameters 895 _refine_ls_number_restraints 272 _refine_ls_R_factor_all 0.0642 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.1131 _refine_ls_wR_factor_gt 0.1039 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.006 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1_1 Cr 1.00213(3) 0.84146(4) 1.00092(3) 0.02195(13) Uani 1 1 d U . . C1_1 C 1.04388(18) 0.9313(3) 1.08691(19) 0.0273(7) Uani 1 1 d U . . O1_1 O 1.06832(13) 0.9858(2) 1.13934(14) 0.0398(6) Uani 1 1 d U . . C2_1 C 0.94879(17) 0.7681(3) 1.06248(18) 0.0254(7) Uani 1 1 d U . . O2_1 O 0.91976(13) 0.7234(2) 1.10198(14) 0.0352(6) Uani 1 1 d U . . C3_1 C 0.94008(18) 0.9725(3) 0.97330(18) 0.0259(7) Uani 1 1 d U . . O3_1 O 0.90734(13) 1.0565(2) 0.96130(13) 0.0320(5) Uani 1 1 d U . . C4_1 C 1.06505(19) 0.9107(3) 0.9490(2) 0.0304(7) Uani 1 1 d U . . O4_1 O 1.10499(14) 0.9531(2) 0.92202(17) 0.0451(7) Uani 1 1 d U . . C5_1 C 1.06924(18) 0.7196(3) 1.03414(18) 0.0263(7) Uani 1 1 d U . . O5_1 O 1.11213(13) 0.6556(2) 1.06164(13) 0.0337(6) Uani 1 1 d U . . B1_2 B 0.89455(19) 0.6119(3) 0.83632(19) 0.0219(7) Uani 1 1 d U . . N2_2 N 0.89495(13) 0.7437(2) 0.85621(14) 0.0211(5) Uani 1 1 d U . . C3_2 C 0.95415(16) 0.7412(3) 0.91098(17) 0.0220(6) Uani 1 1 d U . . C4_2 C 0.97204(16) 0.6182(2) 0.88502(16) 0.0197(6) Uani 1 1 d U . . N5_2 N 0.84413(13) 0.5298(2) 0.80438(14) 0.0212(5) Uani 1 1 d U . . N6_2 N 1.03193(13) 0.5765(2) 0.89540(14) 0.0213(5) Uani 1 1 d U . . Si1_3 Si 0.78056(5) 0.54922(8) 0.71846(5) 0.0257(2) Uani 1 1 d U . . C2_3 C 0.77118(19) 0.4069(3) 0.6633(2) 0.0346(8) Uani 1 1 d U . . H2A_3 H 0.8146 0.3866 0.6508 0.052 Uiso 1 1 calc R . . H2B_3 H 0.7361 0.4169 0.6163 0.052 Uiso 1 1 calc R . . H2C_3 H 0.7580 0.3421 0.6937 0.052 Uiso 1 1 calc R . . C3_3 C 0.8075(2) 0.6647(3) 0.6579(2) 0.0419(9) Uani 1 1 d U . . H3A_3 H 0.8015 0.7447 0.6781 0.063 Uiso 1 1 calc R . . H3B_3 H 0.7798 0.6580 0.6059 0.063 Uiso 1 1 calc R . . H3C_3 H 0.8556 0.6525 0.6576 0.063 Uiso 1 1 calc R . . C4_3 C 0.69654(18) 0.5956(3) 0.7342(2) 0.0404(9) Uani 1 1 d U . . H4A_3 H 0.6801 0.5347 0.7649 0.061 Uiso 1 1 calc R . . H4B_3 H 0.6640 0.6038 0.6851 0.061 Uiso 1 1 calc R . . H4C_3 H 0.7011 0.6729 0.7610 0.061 Uiso 1 1 calc R . . Si1_4 Si 0.84798(5) 0.39106(8) 0.85453(5) 0.0252(2) Uani 1 1 d U . . C2_4 C 0.88930(19) 0.4174(3) 0.95668(18) 0.0332(8) Uani 1 1 d U . . H2A_4 H 0.9368 0.4413 0.9613 0.050 Uiso 1 1 calc R . . H2B_4 H 0.8877 0.3434 0.9856 0.050 Uiso 1 1 calc R . . H2C_4 H 0.8651 0.4815 0.9768 0.050 Uiso 1 1 calc R . . C3_4 C 0.89480(18) 0.2764(3) 0.8127(2) 0.0313(8) Uani 1 1 d U . . H3A_4 H 0.8710 0.2615 0.7598 0.047 Uiso 1 1 calc R . . H3B_4 H 0.8972 0.2016 0.8418 0.047 Uiso 1 1 calc R . . H3C_4 H 0.9410 0.3054 0.8142 0.047 Uiso 1 1 calc R . . C4_4 C 0.76079(18) 0.3397(3) 0.8548(2) 0.0345(8) Uani 1 1 d U . . H4A_4 H 0.7377 0.4010 0.8786 0.052 Uiso 1 1 calc R . . H4B_4 H 0.7632 0.2644 0.8834 0.052 Uiso 1 1 calc R . . H4C_4 H 0.7353 0.3264 0.8023 0.052 Uiso 1 1 calc R . . C1_5 C 0.84563(17) 0.8386(3) 0.83580(18) 0.0243(7) Uani 1 1 d U . . C2_5 C 0.79297(17) 0.8487(3) 0.87421(19) 0.0267(7) Uani 1 1 d U . . C3_5 C 0.74214(19) 0.9332(3) 0.8468(2) 0.0321(8) Uani 1 1 d U . . H3_5 H 0.7049 0.9407 0.8705 0.038 Uiso 1 1 calc R . . C4_5 C 0.7451(2) 1.0060(3) 0.7861(2) 0.0363(8) Uani 1 1 d U . . H4_5 H 0.7101 1.0633 0.7688 0.044 Uiso 1 1 calc R . . C5_5 C 0.79758(19) 0.9970(3) 0.7505(2) 0.0343(8) Uani 1 1 d U . . H5_5 H 0.7983 1.0480 0.7086 0.041 Uiso 1 1 calc R . . C6_5 C 0.85045(19) 0.9140(3) 0.77437(19) 0.0305(7) Uani 1 1 d U . . C1_6 C 0.79026(17) 0.7739(3) 0.94377(18) 0.0275(7) Uani 1 1 d U . . H1_6 H 0.8343 0.7293 0.9595 0.033 Uiso 1 1 calc R . . C2_6 C 0.7330(2) 0.6822(3) 0.9275(2) 0.0373(9) Uani 1 1 d U . . H2A_6 H 0.7333 0.6356 0.9736 0.056 Uiso 1 1 calc R . . H2B_6 H 0.7394 0.6278 0.8870 0.056 Uiso 1 1 calc R . . H2C_6 H 0.6893 0.7238 0.9113 0.056 Uiso 1 1 calc R . . C3_6 C 0.78260(19) 0.8549(3) 1.0105(2) 0.0333(8) Uani 1 1 d U . . H3A_6 H 0.7809 0.8049 1.0547 0.050 Uiso 1 1 calc R . . H3B_6 H 0.7405 0.9017 0.9957 0.050 Uiso 1 1 calc R . . H3C_6 H 0.8215 0.9098 1.0235 0.050 Uiso 1 1 calc R . . C1_7 C 0.90938(19) 0.9066(3) 0.73621(18) 0.0328(8) Uani 1 1 d U . . H1_7 H 0.9260 0.8216 0.7406 0.039 Uiso 1 1 calc R . . C2_7 C 0.96813(19) 0.9861(3) 0.7773(2) 0.0392(9) Uani 1 1 d U . . H2A_7 H 1.0059 0.9801 0.7518 0.059 Uiso 1 1 calc R . . H2B_7 H 0.9834 0.9593 0.8301 0.059 Uiso 1 1 calc R . . H2C_7 H 0.9528 1.0697 0.7764 0.059 Uiso 1 1 calc R . . C3_7 C 0.8934(2) 0.9403(4) 0.6520(2) 0.0466(10) Uani 1 1 d U . . H3A_7 H 0.9348 0.9329 0.6326 0.070 Uiso 1 1 calc R . . H3B_7 H 0.8769 1.0234 0.6458 0.070 Uiso 1 1 calc R . . H3C_7 H 0.8583 0.8863 0.6236 0.070 Uiso 1 1 calc R . . C1_8 C 1.04538(16) 0.4741(3) 0.85389(17) 0.0221(6) Uani 1 1 d U . . C2_8 C 1.03773(16) 0.4804(3) 0.77491(17) 0.0233(6) Uani 1 1 d U . . C3_8 C 1.05593(17) 0.3808(3) 0.73759(18) 0.0287(7) Uani 1 1 d U . . H3_8 H 1.0506 0.3835 0.6840 0.034 Uiso 1 1 calc R . . C4_8 C 1.08167(18) 0.2780(3) 0.77680(19) 0.0312(8) Uani 1 1 d U . . H4_8 H 1.0934 0.2105 0.7502 0.037 Uiso 1 1 calc R . . C5_8 C 1.09029(18) 0.2738(3) 0.85479(19) 0.0298(7) Uani 1 1 d U . . H5_8 H 1.1085 0.2032 0.8814 0.036 Uiso 1 1 calc R . . C6_8 C 1.07294(16) 0.3707(3) 0.89522(18) 0.0238(7) Uani 1 1 d U . . C1_9 C 1.01355(18) 0.5953(3) 0.73094(17) 0.0264(7) Uani 1 1 d U . . H1_9 H 0.9739 0.6260 0.7499 0.032 Uiso 1 1 calc R . . C2_9 C 0.9889(2) 0.5768(3) 0.64507(18) 0.0348(8) Uani 1 1 d U . . H2A_9 H 0.9534 0.5150 0.6352 0.052 Uiso 1 1 calc R . . H2B_9 H 1.0272 0.5510 0.6239 0.052 Uiso 1 1 calc R . . H2C_9 H 0.9705 0.6525 0.6212 0.052 Uiso 1 1 calc R . . C3_9 C 1.06827(18) 0.6924(3) 0.7471(2) 0.0322(8) Uani 1 1 d U . . H3A_9 H 1.0836 0.7040 0.8022 0.048 Uiso 1 1 calc R . . H3B_9 H 1.0495 0.7680 0.7233 0.048 Uiso 1 1 calc R . . H3C_9 H 1.1069 0.6678 0.7262 0.048 Uiso 1 1 calc R . . C1_10 C 1.08588(18) 0.3650(3) 0.98073(18) 0.0265(7) Uani 1 1 d U . . H1_10 H 1.0606 0.4330 0.9980 0.032 Uiso 1 1 calc R . . C2_10 C 1.16137(18) 0.3818(3) 1.0167(2) 0.0351(8) Uani 1 1 d U . . H2A_10 H 1.1687 0.3780 1.0722 0.053 Uiso 1 1 calc R . . H2B_10 H 1.1764 0.4601 1.0019 0.053 Uiso 1 1 calc R . . H2C_10 H 1.1875 0.3179 0.9991 0.053 Uiso 1 1 calc R . . C3_10 C 1.05997(19) 0.2477(3) 1.00833(19) 0.0318(8) Uani 1 1 d U . . H3A_10 H 1.0692 0.2479 1.0640 0.048 Uiso 1 1 calc R . . H3B_10 H 1.0833 0.1794 0.9912 0.048 Uiso 1 1 calc R . . H3C_10 H 1.0108 0.2407 0.9874 0.048 Uiso 1 1 calc R . . Cr1_11 Cr 0.49639(2) 0.66875(4) 0.95661(2) 0.02179(13) Uani 1 1 d U . . C1_11 C 0.54350(19) 0.5778(3) 1.03878(19) 0.0304(8) Uani 1 1 d U . . O1_11 O 0.57327(15) 0.5220(2) 1.08938(14) 0.0456(7) Uani 1 1 d U . . C2_11 C 0.55337(19) 0.6023(3) 0.89641(19) 0.0288(7) Uani 1 1 d U . . O2_11 O 0.58935(15) 0.5595(2) 0.86454(17) 0.0467(7) Uani 1 1 d U . . C3_11 C 0.43345(18) 0.5391(3) 0.92945(17) 0.0250(7) Uani 1 1 d U . . O3_11 O 0.39976(12) 0.45674(19) 0.91881(13) 0.0313(5) Uani 1 1 d U . . C4_11 C 0.44403(18) 0.7312(3) 1.02334(18) 0.0272(7) Uani 1 1 d U . . O4_11 O 0.41538(14) 0.7657(2) 1.06643(14) 0.0388(6) Uani 1 1 d U . . C5_11 C 0.56324(18) 0.7898(3) 0.99125(17) 0.0248(7) Uani 1 1 d U . . O5_11 O 0.60652(12) 0.8522(2) 1.02133(13) 0.0318(5) Uani 1 1 d U . . B1_12 B 0.39015(19) 0.9076(3) 0.7963(2) 0.0236(7) Uani 1 1 d U . . N2_12 N 0.38985(13) 0.7750(2) 0.81408(14) 0.0241(6) Uani 1 1 d U . . C3_12 C 0.44858(16) 0.7750(3) 0.87014(16) 0.0212(6) Uani 1 1 d U . . C4_12 C 0.46670(16) 0.9000(2) 0.84645(16) 0.0206(6) Uani 1 1 d U . . N5_12 N 0.34000(13) 0.9903(2) 0.76383(15) 0.0247(6) Uani 1 1 d U . . N6_12 N 0.52699(13) 0.9422(2) 0.86005(14) 0.0202(5) Uani 1 1 d U . . Si1_13 Si 0.27972(5) 0.96889(9) 0.67602(5) 0.0299(2) Uani 1 1 d U . . C2_13 C 0.2122(2) 0.8607(3) 0.6820(2) 0.0454(10) Uani 1 1 d U . . H2A_13 H 0.2328 0.7832 0.7003 0.068 Uiso 1 1 calc R . . H2B_13 H 0.1821 0.8502 0.6315 0.068 Uiso 1 1 calc R . . H2C_13 H 0.1858 0.8910 0.7173 0.068 Uiso 1 1 calc R . . C3_13 C 0.3273(2) 0.9237(7) 0.6058(3) 0.094(2) Uani 1 1 d U . . H3A_13 H 0.3495 0.9942 0.5897 0.141 Uiso 1 1 calc R . . H3B_13 H 0.2960 0.8882 0.5616 0.141 Uiso 1 1 calc R . . H3C_13 H 0.3619 0.8643 0.6284 0.141 Uiso 1 1 calc R . . C4_13 C 0.2375(3) 1.1118(4) 0.6390(3) 0.0673(15) Uani 1 1 d U . . H4A_13 H 0.2053 1.1352 0.6696 0.101 Uiso 1 1 calc R . . H4B_13 H 0.2130 1.1009 0.5860 0.101 Uiso 1 1 calc R . . H4C_13 H 0.2719 1.1749 0.6419 0.101 Uiso 1 1 calc R . . Si1_14 Si 0.34398(5) 1.12858(8) 0.81556(5) 0.0276(2) Uani 1 1 d U . . C2_14 C 0.3882(2) 1.1002(3) 0.91619(19) 0.0350(8) Uani 1 1 d U . . H2A_14 H 0.3693 1.0280 0.9346 0.053 Uiso 1 1 calc R . . H2B_14 H 0.3817 1.1693 0.9475 0.053 Uiso 1 1 calc R . . H2C_14 H 0.4369 1.0885 0.9196 0.053 Uiso 1 1 calc R . . C3_14 C 0.2566(2) 1.1774(3) 0.8197(2) 0.0445(10) Uani 1 1 d U . . H3A_14 H 0.2336 1.2117 0.7706 0.067 Uiso 1 1 calc R . . H3B_14 H 0.2595 1.2382 0.8596 0.067 Uiso 1 1 calc R . . H3C_14 H 0.2307 1.1080 0.8312 0.067 Uiso 1 1 calc R . . C4_14 C 0.38811(19) 1.2441(3) 0.7714(2) 0.0323(8) Uani 1 1 d U . . H4A_14 H 0.4351 1.2187 0.7743 0.048 Uiso 1 1 calc R . . H4B_14 H 0.3881 1.3205 0.7984 0.048 Uiso 1 1 calc R . . H4C_14 H 0.3645 1.2544 0.7180 0.048 Uiso 1 1 calc R . . C1_15 C 0.34139(17) 0.6776(3) 0.79219(19) 0.0293(7) Uani 1 1 d U . . C2_15 C 0.34470(19) 0.6093(3) 0.7281(2) 0.0329(8) Uani 1 1 d U . . C3_15 C 0.2940(2) 0.5228(3) 0.7043(2) 0.0390(9) Uani 1 1 d U . . H3_15 H 0.2947 0.4753 0.6608 0.047 Uiso 1 1 calc R . . C4_15 C 0.2442(2) 0.5055(3) 0.7418(3) 0.0453(10) Uani 1 1 d U . . H4_15 H 0.2097 0.4478 0.7236 0.054 Uiso 1 1 calc R . . C5_15 C 0.24290(19) 0.5718(3) 0.8074(2) 0.0419(9) Uani 1 1 d U . . H5_15 H 0.2085 0.5561 0.8343 0.050 Uiso 1 1 calc R . . C6_15 C 0.29098(18) 0.6599(3) 0.8334(2) 0.0334(8) Uani 1 1 d U . . C1_16 C 0.4020(2) 0.6212(3) 0.6867(2) 0.0374(9) Uani 1 1 d U . . H1_16 H 0.4227 0.7027 0.6983 0.045 Uiso 1 1 calc R . . C2_16 C 0.3795(3) 0.6095(5) 0.6004(2) 0.0802(18) Uani 1 1 d U . . H2A_16 H 0.4191 0.6181 0.5780 0.120 Uiso 1 1 calc R . . H2B_16 H 0.3462 0.6725 0.5804 0.120 Uiso 1 1 calc R . . H2C_16 H 0.3587 0.5304 0.5873 0.120 Uiso 1 1 calc R . . C3_16 C 0.4569(2) 0.5287(4) 0.7162(3) 0.0544(11) Uani 1 1 d U . . H3A_16 H 0.4935 0.5370 0.6890 0.082 Uiso 1 1 calc R . . H3B_16 H 0.4374 0.4478 0.7080 0.082 Uiso 1 1 calc R . . H3C_16 H 0.4754 0.5415 0.7707 0.082 Uiso 1 1 calc R . . C1_17 C 0.28847(19) 0.7331(3) 0.9033(2) 0.0381(9) Uani 1 1 d U . . H1_17 H 0.3354 0.7648 0.9244 0.046 Uiso 1 1 calc R . . C2_17 C 0.2687(2) 0.6570(4) 0.9654(3) 0.0553(12) Uani 1 1 d U . . H2A_17 H 0.2689 0.7074 1.0100 0.083 Uiso 1 1 calc R . . H2B_17 H 0.3016 0.5914 0.9799 0.083 Uiso 1 1 calc R . . H2C_17 H 0.2232 0.6233 0.9463 0.083 Uiso 1 1 calc R . . C3_17 C 0.2415(2) 0.8402(3) 0.8848(2) 0.0407(9) Uani 1 1 d U . . H3A_17 H 0.2557 0.8902 0.8466 0.061 Uiso 1 1 calc R . . H3B_17 H 0.2437 0.8876 0.9310 0.061 Uiso 1 1 calc R . . H3C_17 H 0.1948 0.8122 0.8650 0.061 Uiso 1 1 calc R . . C1_18 C 0.54195(16) 1.0469(3) 0.82122(17) 0.0207(6) Uani 1 1 d U . . C2_18 C 0.56782(16) 1.1488(3) 0.86410(17) 0.0224(6) Uani 1 1 d U . . C3_18 C 0.58577(17) 1.2484(3) 0.82580(18) 0.0268(7) Uani 1 1 d U . . H3_18 H 0.6017 1.3191 0.8537 0.032 Uiso 1 1 calc R . . C4_18 C 0.58089(17) 1.2464(3) 0.74852(18) 0.0277(7) Uani 1 1 d U . . H4_18 H 0.5930 1.3152 0.7234 0.033 Uiso 1 1 calc R . . C5_18 C 0.55808(17) 1.1431(3) 0.70765(18) 0.0270(7) Uani 1 1 d U . . H5_18 H 0.5558 1.1414 0.6546 0.032 Uiso 1 1 calc R . . C6_18 C 0.53854(16) 1.0425(3) 0.74204(17) 0.0227(6) Uani 1 1 d U . . C1_19 C 0.57819(18) 1.1537(3) 0.95022(18) 0.0250(7) Uani 1 1 d U . . H1_19 H 0.5525 1.0853 0.9662 0.030 Uiso 1 1 calc R . . C2_19 C 0.5516(2) 1.2700(3) 0.9774(2) 0.0376(9) Uani 1 1 d U . . H2A_19 H 0.5597 1.2691 1.0330 0.056 Uiso 1 1 calc R . . H2B_19 H 0.5027 1.2772 0.9553 0.056 Uiso 1 1 calc R . . H2C_19 H 0.5755 1.3386 0.9614 0.056 Uiso 1 1 calc R . . C3_19 C 0.65357(19) 1.1378(3) 0.9883(2) 0.0361(8) Uani 1 1 d U . . H3A_19 H 0.6596 1.1416 1.0436 0.054 Uiso 1 1 calc R . . H3B_19 H 0.6800 1.2020 0.9716 0.054 Uiso 1 1 calc R . . H3C_19 H 0.6693 1.0596 0.9741 0.054 Uiso 1 1 calc R . . C1_20 C 0.51798(17) 0.9263(3) 0.69722(18) 0.0250(7) Uani 1 1 d U . . H1_20 H 0.4753 0.8960 0.7100 0.030 Uiso 1 1 calc R . . C2_20 C 0.57274(18) 0.8300(3) 0.72077(19) 0.0295(7) Uani 1 1 d U . . H2A_20 H 0.5815 0.8175 0.7759 0.044 Uiso 1 1 calc R . . H2B_20 H 0.6147 0.8562 0.7070 0.044 Uiso 1 1 calc R . . H2C_20 H 0.5571 0.7545 0.6945 0.044 Uiso 1 1 calc R . . C3_20 C 0.50353(19) 0.9448(3) 0.61121(17) 0.0311(8) Uani 1 1 d U . . H3A_20 H 0.4679 1.0057 0.5961 0.047 Uiso 1 1 calc R . . H3B_20 H 0.4883 0.8688 0.5854 0.047 Uiso 1 1 calc R . . H3C_20 H 0.5451 0.9718 0.5969 0.047 Uiso 1 1 calc R . . 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 Cr1_1 0.0262(3) 0.0176(2) 0.0221(3) -0.00120(19) 0.0055(2) -0.0017(2) C1_1 0.0267(18) 0.0267(17) 0.0301(17) -0.0047(13) 0.0098(14) -0.0027(14) O1_1 0.0382(16) 0.0460(15) 0.0344(14) -0.0156(12) 0.0070(12) -0.0119(12) C2_1 0.0254(18) 0.0223(16) 0.0263(16) 0.0020(12) 0.0013(14) 0.0007(13) O2_1 0.0350(15) 0.0385(14) 0.0327(13) 0.0100(10) 0.0090(11) -0.0012(11) C3_1 0.0323(19) 0.0223(16) 0.0247(16) -0.0029(12) 0.0098(14) -0.0048(14) O3_1 0.0393(15) 0.0227(12) 0.0347(13) 0.0003(9) 0.0101(11) 0.0046(11) C4_1 0.034(2) 0.0223(16) 0.0361(19) -0.0010(13) 0.0113(16) -0.0001(15) O4_1 0.0435(17) 0.0377(14) 0.0607(18) 0.0045(12) 0.0259(14) -0.0036(13) C5_1 0.0326(19) 0.0220(16) 0.0250(17) -0.0063(13) 0.0082(15) -0.0034(14) O5_1 0.0382(15) 0.0309(13) 0.0289(13) -0.0025(10) 0.0014(11) 0.0057(11) B1_2 0.0274(19) 0.0216(17) 0.0168(16) -0.0003(12) 0.0054(14) 0.0042(14) N2_2 0.0243(14) 0.0196(12) 0.0196(12) 0.0027(10) 0.0052(11) -0.0001(11) C3_2 0.0259(17) 0.0210(15) 0.0202(14) 0.0030(11) 0.0074(13) -0.0015(13) C4_2 0.0267(17) 0.0150(14) 0.0172(14) 0.0003(11) 0.0048(12) -0.0022(12) N5_2 0.0226(14) 0.0208(12) 0.0203(12) -0.0007(9) 0.0052(10) 0.0007(11) N6_2 0.0254(15) 0.0187(12) 0.0202(12) 0.0010(10) 0.0061(11) -0.0009(11) Si1_3 0.0272(5) 0.0255(4) 0.0227(4) -0.0042(3) 0.0022(4) 0.0012(4) C2_3 0.038(2) 0.0326(18) 0.0301(18) -0.0085(14) 0.0023(16) 0.0022(16) C3_3 0.050(3) 0.040(2) 0.0302(19) 0.0040(15) -0.0032(17) -0.0063(18) C4_3 0.031(2) 0.046(2) 0.040(2) -0.0155(16) -0.0014(16) 0.0079(17) Si1_4 0.0274(5) 0.0212(4) 0.0271(5) 0.0005(3) 0.0066(4) -0.0030(4) C2_4 0.039(2) 0.0343(18) 0.0256(17) 0.0043(13) 0.0068(15) -0.0075(16) C3_4 0.031(2) 0.0225(16) 0.039(2) 0.0005(13) 0.0067(16) -0.0022(14) C4_4 0.036(2) 0.0334(18) 0.0364(19) 0.0003(14) 0.0143(16) -0.0063(16) C1_5 0.0268(18) 0.0190(15) 0.0241(15) -0.0027(11) -0.0004(13) 0.0022(13) C2_5 0.0277(19) 0.0206(16) 0.0303(17) -0.0042(12) 0.0037(14) 0.0007(13) C3_5 0.0292(19) 0.0288(17) 0.0353(19) -0.0070(14) 0.0016(15) 0.0034(15) C4_5 0.039(2) 0.0238(17) 0.041(2) -0.0017(14) -0.0032(17) 0.0058(15) C5_5 0.040(2) 0.0222(16) 0.0363(19) 0.0066(13) 0.0005(17) 0.0011(15) C6_5 0.039(2) 0.0193(15) 0.0294(17) 0.0005(13) -0.0006(15) -0.0008(14) C1_6 0.0235(18) 0.0309(18) 0.0294(17) -0.0019(13) 0.0086(14) 0.0042(14) C2_6 0.047(2) 0.034(2) 0.0328(19) -0.0091(14) 0.0128(17) -0.0085(17) C3_6 0.033(2) 0.0345(19) 0.0333(19) -0.0054(14) 0.0103(16) 0.0000(16) C1_7 0.048(2) 0.0235(17) 0.0278(17) 0.0060(13) 0.0108(16) 0.0036(15) C2_7 0.039(2) 0.044(2) 0.037(2) -0.0006(16) 0.0141(17) -0.0008(17) C3_7 0.062(3) 0.045(2) 0.0318(19) 0.0111(16) 0.0089(19) -0.008(2) C1_8 0.0211(16) 0.0230(15) 0.0225(15) -0.0024(12) 0.0054(13) 0.0013(13) C2_8 0.0227(17) 0.0245(15) 0.0214(15) -0.0040(12) 0.0025(13) -0.0006(13) C3_8 0.0282(18) 0.0349(18) 0.0235(16) -0.0069(13) 0.0070(14) -0.0008(15) C4_8 0.0304(19) 0.0293(17) 0.0349(19) -0.0116(14) 0.0098(16) 0.0029(15) C5_8 0.032(2) 0.0244(16) 0.0324(18) -0.0015(13) 0.0070(15) 0.0042(14) C6_8 0.0226(17) 0.0218(15) 0.0278(16) -0.0011(12) 0.0073(13) -0.0010(13) C1_9 0.0304(19) 0.0293(17) 0.0202(15) -0.0002(12) 0.0069(14) 0.0015(14) C2_9 0.050(2) 0.0358(19) 0.0187(16) 0.0010(13) 0.0093(15) -0.0020(17) C3_9 0.033(2) 0.0303(17) 0.0328(18) 0.0035(14) 0.0075(16) -0.0023(15) C1_10 0.0326(19) 0.0201(15) 0.0246(16) -0.0013(12) 0.0019(14) 0.0030(14) C2_10 0.034(2) 0.0375(19) 0.0295(18) 0.0045(14) -0.0013(15) -0.0029(16) C3_10 0.039(2) 0.0264(17) 0.0318(18) 0.0055(14) 0.0112(16) 0.0018(15) Cr1_11 0.0274(3) 0.0170(2) 0.0202(3) -0.00025(19) 0.0039(2) 0.0012(2) C1_11 0.037(2) 0.0243(17) 0.0285(17) -0.0038(13) 0.0054(15) 0.0025(15) O1_11 0.0600(19) 0.0368(14) 0.0333(14) 0.0074(11) -0.0033(13) 0.0133(13) C2_11 0.036(2) 0.0179(16) 0.0343(18) -0.0028(13) 0.0115(16) -0.0047(14) O2_11 0.0547(18) 0.0344(14) 0.0607(18) -0.0169(12) 0.0333(15) -0.0084(13) C3_11 0.0320(18) 0.0219(16) 0.0216(15) 0.0015(12) 0.0071(14) 0.0031(14) O3_11 0.0367(15) 0.0215(12) 0.0356(13) 0.0003(9) 0.0079(11) -0.0050(11) C4_11 0.035(2) 0.0207(16) 0.0243(16) 0.0014(12) 0.0027(14) 0.0008(14) O4_11 0.0463(17) 0.0380(14) 0.0356(14) -0.0103(11) 0.0166(13) -0.0013(12) C5_11 0.0340(19) 0.0204(15) 0.0196(15) -0.0007(12) 0.0052(14) 0.0045(14) O5_11 0.0362(15) 0.0301(12) 0.0275(12) -0.0032(10) 0.0038(11) -0.0052(11) B1_12 0.028(2) 0.0215(17) 0.0215(17) 0.0005(13) 0.0063(15) -0.0028(15) N2_12 0.0277(16) 0.0221(13) 0.0224(14) 0.0033(10) 0.0056(12) -0.0006(11) C3_12 0.0212(17) 0.0233(15) 0.0202(15) -0.0046(11) 0.0070(12) 0.0004(13) C4_12 0.0274(17) 0.0155(14) 0.0194(14) -0.0017(11) 0.0062(13) 0.0022(12) N5_12 0.0229(15) 0.0224(13) 0.0283(14) 0.0028(10) 0.0047(11) -0.0026(11) N6_12 0.0250(14) 0.0174(12) 0.0184(12) -0.0027(9) 0.0055(10) 0.0023(11) Si1_13 0.0264(5) 0.0337(5) 0.0272(5) 0.0052(4) 0.0013(4) 0.0001(4) C2_13 0.041(2) 0.0309(19) 0.053(2) 0.0092(17) -0.0130(19) -0.0075(17) C3_13 0.043(3) 0.203(7) 0.033(2) -0.014(3) 0.001(2) 0.028(4) C4_13 0.077(4) 0.038(2) 0.066(3) 0.020(2) -0.028(3) -0.018(2) Si1_14 0.0271(5) 0.0260(5) 0.0304(5) 0.0032(4) 0.0079(4) 0.0045(4) C2_14 0.043(2) 0.0349(19) 0.0292(18) -0.0045(14) 0.0119(16) 0.0063(16) C3_14 0.034(2) 0.044(2) 0.059(3) 0.0123(18) 0.0190(19) 0.0175(18) C4_14 0.036(2) 0.0206(16) 0.0404(19) 0.0011(13) 0.0096(16) 0.0044(14) C1_15 0.0248(18) 0.0236(16) 0.0350(18) 0.0071(13) -0.0023(14) -0.0053(13) C2_15 0.039(2) 0.0202(16) 0.0334(18) 0.0027(13) -0.0042(16) -0.0012(15) C3_15 0.035(2) 0.0259(17) 0.049(2) -0.0011(15) -0.0057(17) -0.0011(16) C4_15 0.034(2) 0.0207(17) 0.073(3) 0.0079(17) -0.005(2) -0.0040(16) C5_15 0.024(2) 0.034(2) 0.063(3) 0.0202(17) 0.0019(18) -0.0007(16) C6_15 0.028(2) 0.0274(17) 0.041(2) 0.0138(14) 0.0009(16) -0.0001(15) C1_16 0.052(2) 0.0289(18) 0.0305(18) -0.0049(14) 0.0065(17) -0.0144(17) C2_16 0.123(5) 0.086(4) 0.028(2) -0.011(2) 0.010(3) -0.050(3) C3_16 0.064(3) 0.042(2) 0.069(3) -0.003(2) 0.040(2) -0.003(2) C1_17 0.030(2) 0.043(2) 0.041(2) 0.0160(16) 0.0084(17) -0.0050(16) C2_17 0.051(3) 0.062(3) 0.060(3) 0.029(2) 0.026(2) 0.002(2) C3_17 0.039(2) 0.044(2) 0.040(2) 0.0014(16) 0.0096(18) 0.0003(17) C1_18 0.0194(16) 0.0208(15) 0.0220(15) 0.0025(11) 0.0050(13) 0.0032(13) C2_18 0.0216(16) 0.0223(15) 0.0239(15) 0.0009(12) 0.0061(13) -0.0004(13) C3_18 0.0264(18) 0.0193(15) 0.0344(18) -0.0004(12) 0.0064(15) -0.0002(13) C4_18 0.0320(19) 0.0229(16) 0.0290(16) 0.0059(12) 0.0087(15) -0.0029(14) C5_18 0.0295(19) 0.0290(17) 0.0233(16) 0.0033(12) 0.0075(14) 0.0029(14) C6_18 0.0206(17) 0.0216(15) 0.0253(15) 0.0021(12) 0.0041(13) 0.0009(13) C1_19 0.0338(19) 0.0182(15) 0.0246(16) -0.0025(12) 0.0100(14) -0.0029(14) C2_19 0.055(3) 0.0268(17) 0.036(2) -0.0033(14) 0.0213(19) -0.0006(17) C3_19 0.038(2) 0.039(2) 0.0285(18) -0.0036(14) 0.0025(16) 0.0002(17) C1_20 0.0290(18) 0.0217(15) 0.0260(16) 0.0005(12) 0.0095(14) -0.0010(13) C2_20 0.0315(19) 0.0228(16) 0.0322(17) -0.0022(13) 0.0032(15) 0.0017(14) C3_20 0.044(2) 0.0258(17) 0.0239(17) -0.0008(12) 0.0082(15) -0.0018(15) _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 Cr1_1 C1_1 1.877(3) . ? Cr1_1 C2_1 1.900(3) . ? Cr1_1 C4_1 1.906(4) . ? Cr1_1 C3_1 1.912(3) . ? Cr1_1 C5_1 1.913(4) . ? Cr1_1 C3_2 2.025(3) . ? C1_1 O1_1 1.138(4) . ? C2_1 O2_1 1.136(4) . ? C3_1 O3_1 1.137(4) . ? C4_1 O4_1 1.136(4) . ? C5_1 O5_1 1.143(4) . ? B1_2 N5_2 1.391(4) . ? B1_2 N2_2 1.509(4) . ? B1_2 C4_2 1.611(5) . ? N2_2 C3_2 1.366(4) . ? N2_2 C1_5 1.440(4) . ? C3_2 C4_2 1.516(4) . ? C4_2 N6_2 1.268(4) . ? N5_2 Si1_4 1.782(3) . ? N5_2 Si1_3 1.786(3) . ? N6_2 C1_8 1.424(4) . ? Si1_3 C3_3 1.848(4) . ? Si1_3 C4_3 1.856(4) . ? Si1_3 C2_3 1.857(3) . ? C2_3 H2A_3 0.9800 . ? C2_3 H2B_3 0.9800 . ? C2_3 H2C_3 0.9800 . ? C3_3 H3A_3 0.9800 . ? C3_3 H3B_3 0.9800 . ? C3_3 H3C_3 0.9800 . ? C4_3 H4A_3 0.9800 . ? C4_3 H4B_3 0.9800 . ? C4_3 H4C_3 0.9800 . ? Si1_4 C3_4 1.848(3) . ? Si1_4 C4_4 1.851(4) . ? Si1_4 C2_4 1.867(3) . ? C2_4 H2A_4 0.9800 . ? C2_4 H2B_4 0.9800 . ? C2_4 H2C_4 0.9800 . ? C3_4 H3A_4 0.9800 . ? C3_4 H3B_4 0.9800 . ? C3_4 H3C_4 0.9800 . ? C4_4 H4A_4 0.9800 . ? C4_4 H4B_4 0.9800 . ? C4_4 H4C_4 0.9800 . ? C1_5 C2_5 1.400(5) . ? C1_5 C6_5 1.412(4) . ? C2_5 C3_5 1.396(5) . ? C2_5 C1_6 1.519(5) . ? C3_5 C4_5 1.375(5) . ? C3_5 H3_5 0.9500 . ? C4_5 C5_5 1.363(5) . ? C4_5 H4_5 0.9500 . ? C5_5 C6_5 1.402(5) . ? C5_5 H5_5 0.9500 . ? C6_5 C1_7 1.507(5) . ? C1_6 C2_6 1.519(5) . ? C1_6 C3_6 1.542(4) . ? C1_6 H1_6 1.0000 . ? C2_6 H2A_6 0.9800 . ? C2_6 H2B_6 0.9800 . ? C2_6 H2C_6 0.9800 . ? C3_6 H3A_6 0.9800 . ? C3_6 H3B_6 0.9800 . ? C3_6 H3C_6 0.9800 . ? C1_7 C2_7 1.528(5) . ? C1_7 C3_7 1.528(5) . ? C1_7 H1_7 1.0000 . ? C2_7 H2A_7 0.9800 . ? C2_7 H2B_7 0.9800 . ? C2_7 H2C_7 0.9800 . ? C3_7 H3A_7 0.9800 . ? C3_7 H3B_7 0.9800 . ? C3_7 H3C_7 0.9800 . ? C1_8 C2_8 1.402(4) . ? C1_8 C6_8 1.414(4) . ? C2_8 C3_8 1.389(4) . ? C2_8 C1_9 1.525(4) . ? C3_8 C4_8 1.383(5) . ? C3_8 H3_8 0.9500 . ? C4_8 C5_8 1.381(5) . ? C4_8 H4_8 0.9500 . ? C5_8 C6_8 1.391(4) . ? C5_8 H5_8 0.9500 . ? C6_8 C1_10 1.508(4) . ? C1_9 C3_9 1.525(5) . ? C1_9 C2_9 1.531(4) . ? C1_9 H1_9 1.0000 . ? C2_9 H2A_9 0.9800 . ? C2_9 H2B_9 0.9800 . ? C2_9 H2C_9 0.9800 . ? C3_9 H3A_9 0.9800 . ? C3_9 H3B_9 0.9800 . ? C3_9 H3C_9 0.9800 . ? C1_10 C2_10 1.524(5) . ? C1_10 C3_10 1.531(4) . ? C1_10 H1_10 1.0000 . ? C2_10 H2A_10 0.9800 . ? C2_10 H2B_10 0.9800 . ? C2_10 H2C_10 0.9800 . ? C3_10 H3A_10 0.9800 . ? C3_10 H3B_10 0.9800 . ? C3_10 H3C_10 0.9800 . ? Cr1_11 C1_11 1.867(3) . ? Cr1_11 C2_11 1.904(4) . ? Cr1_11 C4_11 1.907(3) . ? Cr1_11 C5_11 1.907(3) . ? Cr1_11 C3_11 1.910(3) . ? Cr1_11 C3_12 2.020(3) . ? C1_11 O1_11 1.154(4) . ? C2_11 O2_11 1.130(4) . ? C3_11 O3_11 1.131(4) . ? C4_11 O4_11 1.137(4) . ? C5_11 O5_11 1.150(4) . ? B1_12 N5_12 1.394(4) . ? B1_12 N2_12 1.509(4) . ? B1_12 C4_12 1.604(5) . ? N2_12 C3_12 1.372(4) . ? N2_12 C1_15 1.453(4) . ? C3_12 C4_12 1.524(4) . ? C4_12 N6_12 1.274(4) . ? N5_12 Si1_13 1.780(3) . ? N5_12 Si1_14 1.792(3) . ? N6_12 C1_18 1.427(4) . ? Si1_13 C3_13 1.828(5) . ? Si1_13 C2_13 1.839(4) . ? Si1_13 C4_13 1.854(4) . ? C2_13 H2A_13 0.9800 . ? C2_13 H2B_13 0.9800 . ? C2_13 H2C_13 0.9800 . ? C3_13 H3A_13 0.9800 . ? C3_13 H3B_13 0.9800 . ? C3_13 H3C_13 0.9800 . ? C4_13 H4A_13 0.9800 . ? C4_13 H4B_13 0.9800 . ? C4_13 H4C_13 0.9800 . ? Si1_14 C4_14 1.846(3) . ? Si1_14 C2_14 1.860(4) . ? Si1_14 C3_14 1.864(4) . ? C2_14 H2A_14 0.9800 . ? C2_14 H2B_14 0.9800 . ? C2_14 H2C_14 0.9800 . ? C3_14 H3A_14 0.9800 . ? C3_14 H3B_14 0.9800 . ? C3_14 H3C_14 0.9800 . ? C4_14 H4A_14 0.9800 . ? C4_14 H4B_14 0.9800 . ? C4_14 H4C_14 0.9800 . ? C1_15 C2_15 1.399(5) . ? C1_15 C6_15 1.405(5) . ? C2_15 C3_15 1.398(5) . ? C2_15 C1_16 1.520(5) . ? C3_15 C4_15 1.347(6) . ? C3_15 H3_15 0.9500 . ? C4_15 C5_15 1.401(6) . ? C4_15 H4_15 0.9500 . ? C5_15 C6_15 1.383(5) . ? C5_15 H5_15 0.9500 . ? C6_15 C1_17 1.513(5) . ? C1_16 C3_16 1.518(6) . ? C1_16 C2_16 1.527(5) . ? C1_16 H1_16 1.0000 . ? C2_16 H2A_16 0.9800 . ? C2_16 H2B_16 0.9800 . ? C2_16 H2C_16 0.9800 . ? C3_16 H3A_16 0.9800 . ? C3_16 H3B_16 0.9800 . ? C3_16 H3C_16 0.9800 . ? C1_17 C3_17 1.510(5) . ? C1_17 C2_17 1.531(5) . ? C1_17 H1_17 1.0000 . ? C2_17 H2A_17 0.9800 . ? C2_17 H2B_17 0.9800 . ? C2_17 H2C_17 0.9800 . ? C3_17 H3A_17 0.9800 . ? C3_17 H3B_17 0.9800 . ? C3_17 H3C_17 0.9800 . ? C1_18 C2_18 1.405(4) . ? C1_18 C6_18 1.417(4) . ? C2_18 C3_18 1.397(4) . ? C2_18 C1_19 1.523(4) . ? C3_18 C4_18 1.377(4) . ? C3_18 H3_18 0.9500 . ? C4_18 C5_18 1.387(5) . ? C4_18 H4_18 0.9500 . ? C5_18 C6_18 1.380(4) . ? C5_18 H5_18 0.9500 . ? C6_18 C1_20 1.532(4) . ? C1_19 C2_19 1.524(4) . ? C1_19 C3_19 1.530(5) . ? C1_19 H1_19 1.0000 . ? C2_19 H2A_19 0.9800 . ? C2_19 H2B_19 0.9800 . ? C2_19 H2C_19 0.9800 . ? C3_19 H3A_19 0.9800 . ? C3_19 H3B_19 0.9800 . ? C3_19 H3C_19 0.9800 . ? C1_20 C2_20 1.528(4) . ? C1_20 C3_20 1.528(4) . ? C1_20 H1_20 1.0000 . ? C2_20 H2A_20 0.9800 . ? C2_20 H2B_20 0.9800 . ? C2_20 H2C_20 0.9800 . ? C3_20 H3A_20 0.9800 . ? C3_20 H3B_20 0.9800 . ? C3_20 H3C_20 0.9800 . ? 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_1 Cr1_1 C2_1 87.21(14) . . ? C1_1 Cr1_1 C4_1 88.23(15) . . ? C2_1 Cr1_1 C4_1 172.98(15) . . ? C1_1 Cr1_1 C3_1 87.32(14) . . ? C2_1 Cr1_1 C3_1 93.17(13) . . ? C4_1 Cr1_1 C3_1 91.94(14) . . ? C1_1 Cr1_1 C5_1 88.07(14) . . ? C2_1 Cr1_1 C5_1 88.12(14) . . ? C4_1 Cr1_1 C5_1 86.40(14) . . ? C3_1 Cr1_1 C5_1 175.15(14) . . ? C1_1 Cr1_1 C3_2 177.35(13) . . ? C2_1 Cr1_1 C3_2 90.16(13) . . ? C4_1 Cr1_1 C3_2 94.42(14) . . ? C3_1 Cr1_1 C3_2 92.62(13) . . ? C5_1 Cr1_1 C3_2 92.05(13) . . ? O1_1 C1_1 Cr1_1 179.0(3) . . ? O2_1 C2_1 Cr1_1 176.6(3) . . ? O3_1 C3_1 Cr1_1 173.8(3) . . ? O4_1 C4_1 Cr1_1 176.0(3) . . ? O5_1 C5_1 Cr1_1 171.5(3) . . ? N5_2 B1_2 N2_2 134.5(3) . . ? N5_2 B1_2 C4_2 141.4(3) . . ? N2_2 B1_2 C4_2 82.9(2) . . ? C3_2 N2_2 C1_5 129.7(2) . . ? C3_2 N2_2 B1_2 96.3(2) . . ? C1_5 N2_2 B1_2 133.3(3) . . ? N2_2 C3_2 C4_2 91.4(2) . . ? N2_2 C3_2 Cr1_1 138.5(2) . . ? C4_2 C3_2 Cr1_1 129.9(2) . . ? N6_2 C4_2 C3_2 124.8(3) . . ? N6_2 C4_2 B1_2 146.9(3) . . ? C3_2 C4_2 B1_2 86.5(2) . . ? B1_2 N5_2 Si1_4 114.5(2) . . ? B1_2 N5_2 Si1_3 126.4(2) . . ? Si1_4 N5_2 Si1_3 119.06(14) . . ? C4_2 N6_2 C1_8 120.4(3) . . ? N5_2 Si1_3 C3_3 110.40(15) . . ? N5_2 Si1_3 C4_3 113.56(15) . . ? C3_3 Si1_3 C4_3 107.51(19) . . ? N5_2 Si1_3 C2_3 109.14(14) . . ? C3_3 Si1_3 C2_3 106.40(17) . . ? C4_3 Si1_3 C2_3 109.58(17) . . ? Si1_3 C2_3 H2A_3 109.5 . . ? Si1_3 C2_3 H2B_3 109.5 . . ? H2A_3 C2_3 H2B_3 109.5 . . ? Si1_3 C2_3 H2C_3 109.5 . . ? H2A_3 C2_3 H2C_3 109.5 . . ? H2B_3 C2_3 H2C_3 109.5 . . ? Si1_3 C3_3 H3A_3 109.5 . . ? Si1_3 C3_3 H3B_3 109.5 . . ? H3A_3 C3_3 H3B_3 109.5 . . ? Si1_3 C3_3 H3C_3 109.5 . . ? H3A_3 C3_3 H3C_3 109.5 . . ? H3B_3 C3_3 H3C_3 109.5 . . ? Si1_3 C4_3 H4A_3 109.5 . . ? Si1_3 C4_3 H4B_3 109.5 . . ? H4A_3 C4_3 H4B_3 109.5 . . ? Si1_3 C4_3 H4C_3 109.5 . . ? H4A_3 C4_3 H4C_3 109.5 . . ? H4B_3 C4_3 H4C_3 109.5 . . ? N5_2 Si1_4 C3_4 110.85(14) . . ? N5_2 Si1_4 C4_4 109.75(15) . . ? C3_4 Si1_4 C4_4 111.29(16) . . ? N5_2 Si1_4 C2_4 108.92(14) . . ? C3_4 Si1_4 C2_4 111.00(17) . . ? C4_4 Si1_4 C2_4 104.84(16) . . ? Si1_4 C2_4 H2A_4 109.5 . . ? Si1_4 C2_4 H2B_4 109.5 . . ? H2A_4 C2_4 H2B_4 109.5 . . ? Si1_4 C2_4 H2C_4 109.5 . . ? H2A_4 C2_4 H2C_4 109.5 . . ? H2B_4 C2_4 H2C_4 109.5 . . ? Si1_4 C3_4 H3A_4 109.5 . . ? Si1_4 C3_4 H3B_4 109.5 . . ? H3A_4 C3_4 H3B_4 109.5 . . ? Si1_4 C3_4 H3C_4 109.5 . . ? H3A_4 C3_4 H3C_4 109.5 . . ? H3B_4 C3_4 H3C_4 109.5 . . ? Si1_4 C4_4 H4A_4 109.5 . . ? Si1_4 C4_4 H4B_4 109.5 . . ? H4A_4 C4_4 H4B_4 109.5 . . ? Si1_4 C4_4 H4C_4 109.5 . . ? H4A_4 C4_4 H4C_4 109.5 . . ? H4B_4 C4_4 H4C_4 109.5 . . ? C2_5 C1_5 C6_5 122.6(3) . . ? C2_5 C1_5 N2_2 119.4(3) . . ? C6_5 C1_5 N2_2 118.0(3) . . ? C3_5 C2_5 C1_5 117.2(3) . . ? C3_5 C2_5 C1_6 120.0(3) . . ? C1_5 C2_5 C1_6 122.8(3) . . ? C4_5 C3_5 C2_5 121.1(3) . . ? C4_5 C3_5 H3_5 119.5 . . ? C2_5 C3_5 H3_5 119.5 . . ? C5_5 C4_5 C3_5 120.9(3) . . ? C5_5 C4_5 H4_5 119.5 . . ? C3_5 C4_5 H4_5 119.5 . . ? C4_5 C5_5 C6_5 121.5(3) . . ? C4_5 C5_5 H5_5 119.3 . . ? C6_5 C5_5 H5_5 119.3 . . ? C5_5 C6_5 C1_5 116.6(3) . . ? C5_5 C6_5 C1_7 121.3(3) . . ? C1_5 C6_5 C1_7 122.1(3) . . ? C2_5 C1_6 C2_6 112.2(3) . . ? C2_5 C1_6 C3_6 110.9(3) . . ? C2_6 C1_6 C3_6 109.6(3) . . ? C2_5 C1_6 H1_6 108.0 . . ? C2_6 C1_6 H1_6 108.0 . . ? C3_6 C1_6 H1_6 108.0 . . ? C1_6 C2_6 H2A_6 109.5 . . ? C1_6 C2_6 H2B_6 109.5 . . ? H2A_6 C2_6 H2B_6 109.5 . . ? C1_6 C2_6 H2C_6 109.5 . . ? H2A_6 C2_6 H2C_6 109.5 . . ? H2B_6 C2_6 H2C_6 109.5 . . ? C1_6 C3_6 H3A_6 109.5 . . ? C1_6 C3_6 H3B_6 109.5 . . ? H3A_6 C3_6 H3B_6 109.5 . . ? C1_6 C3_6 H3C_6 109.5 . . ? H3A_6 C3_6 H3C_6 109.5 . . ? H3B_6 C3_6 H3C_6 109.5 . . ? C6_5 C1_7 C2_7 110.6(3) . . ? C6_5 C1_7 C3_7 115.7(3) . . ? C2_7 C1_7 C3_7 107.8(3) . . ? C6_5 C1_7 H1_7 107.5 . . ? C2_7 C1_7 H1_7 107.5 . . ? C3_7 C1_7 H1_7 107.5 . . ? C1_7 C2_7 H2A_7 109.5 . . ? C1_7 C2_7 H2B_7 109.5 . . ? H2A_7 C2_7 H2B_7 109.5 . . ? C1_7 C2_7 H2C_7 109.5 . . ? H2A_7 C2_7 H2C_7 109.5 . . ? H2B_7 C2_7 H2C_7 109.5 . . ? C1_7 C3_7 H3A_7 109.5 . . ? C1_7 C3_7 H3B_7 109.5 . . ? H3A_7 C3_7 H3B_7 109.5 . . ? C1_7 C3_7 H3C_7 109.5 . . ? H3A_7 C3_7 H3C_7 109.5 . . ? H3B_7 C3_7 H3C_7 109.5 . . ? C2_8 C1_8 C6_8 121.1(3) . . ? C2_8 C1_8 N6_2 120.5(3) . . ? C6_8 C1_8 N6_2 118.1(3) . . ? C3_8 C2_8 C1_8 118.4(3) . . ? C3_8 C2_8 C1_9 120.2(3) . . ? C1_8 C2_8 C1_9 121.3(3) . . ? C4_8 C3_8 C2_8 121.4(3) . . ? C4_8 C3_8 H3_8 119.3 . . ? C2_8 C3_8 H3_8 119.3 . . ? C5_8 C4_8 C3_8 119.7(3) . . ? C5_8 C4_8 H4_8 120.2 . . ? C3_8 C4_8 H4_8 120.2 . . ? C4_8 C5_8 C6_8 121.5(3) . . ? C4_8 C5_8 H5_8 119.3 . . ? C6_8 C5_8 H5_8 119.3 . . ? C5_8 C6_8 C1_8 117.9(3) . . ? C5_8 C6_8 C1_10 120.0(3) . . ? C1_8 C6_8 C1_10 122.0(3) . . ? C3_9 C1_9 C2_8 111.3(3) . . ? C3_9 C1_9 C2_9 110.0(3) . . ? C2_8 C1_9 C2_9 114.0(3) . . ? C3_9 C1_9 H1_9 107.1 . . ? C2_8 C1_9 H1_9 107.1 . . ? C2_9 C1_9 H1_9 107.1 . . ? C1_9 C2_9 H2A_9 109.5 . . ? C1_9 C2_9 H2B_9 109.5 . . ? H2A_9 C2_9 H2B_9 109.5 . . ? C1_9 C2_9 H2C_9 109.5 . . ? H2A_9 C2_9 H2C_9 109.5 . . ? H2B_9 C2_9 H2C_9 109.5 . . ? C1_9 C3_9 H3A_9 109.5 . . ? C1_9 C3_9 H3B_9 109.5 . . ? H3A_9 C3_9 H3B_9 109.5 . . ? C1_9 C3_9 H3C_9 109.5 . . ? H3A_9 C3_9 H3C_9 109.5 . . ? H3B_9 C3_9 H3C_9 109.5 . . ? C6_8 C1_10 C2_10 110.7(3) . . ? C6_8 C1_10 C3_10 112.2(3) . . ? C2_10 C1_10 C3_10 110.3(3) . . ? C6_8 C1_10 H1_10 107.8 . . ? C2_10 C1_10 H1_10 107.8 . . ? C3_10 C1_10 H1_10 107.8 . . ? C1_10 C2_10 H2A_10 109.5 . . ? C1_10 C2_10 H2B_10 109.5 . . ? H2A_10 C2_10 H2B_10 109.5 . . ? C1_10 C2_10 H2C_10 109.5 . . ? H2A_10 C2_10 H2C_10 109.5 . . ? H2B_10 C2_10 H2C_10 109.5 . . ? C1_10 C3_10 H3A_10 109.5 . . ? C1_10 C3_10 H3B_10 109.5 . . ? H3A_10 C3_10 H3B_10 109.5 . . ? C1_10 C3_10 H3C_10 109.5 . . ? H3A_10 C3_10 H3C_10 109.5 . . ? H3B_10 C3_10 H3C_10 109.5 . . ? C1_11 Cr1_11 C2_11 88.84(15) . . ? C1_11 Cr1_11 C4_11 87.11(14) . . ? C2_11 Cr1_11 C4_11 175.80(15) . . ? C1_11 Cr1_11 C5_11 85.91(14) . . ? C2_11 Cr1_11 C5_11 89.28(14) . . ? C4_11 Cr1_11 C5_11 89.31(14) . . ? C1_11 Cr1_11 C3_11 89.01(14) . . ? C2_11 Cr1_11 C3_11 90.75(14) . . ? C4_11 Cr1_11 C3_11 90.31(14) . . ? C5_11 Cr1_11 C3_11 174.91(13) . . ? C1_11 Cr1_11 C3_12 176.85(14) . . ? C2_11 Cr1_11 C3_12 91.67(13) . . ? C4_11 Cr1_11 C3_12 92.31(12) . . ? C5_11 Cr1_11 C3_12 91.00(13) . . ? C3_11 Cr1_11 C3_12 94.09(13) . . ? O1_11 C1_11 Cr1_11 179.2(3) . . ? O2_11 C2_11 Cr1_11 175.8(3) . . ? O3_11 C3_11 Cr1_11 173.7(3) . . ? O4_11 C4_11 Cr1_11 176.2(3) . . ? O5_11 C5_11 Cr1_11 169.9(3) . . ? N5_12 B1_12 N2_12 134.1(3) . . ? N5_12 B1_12 C4_12 141.7(3) . . ? N2_12 B1_12 C4_12 83.0(2) . . ? C3_12 N2_12 C1_15 127.9(2) . . ? C3_12 N2_12 B1_12 96.5(2) . . ? C1_15 N2_12 B1_12 134.9(3) . . ? N2_12 C3_12 C4_12 90.8(2) . . ? N2_12 C3_12 Cr1_11 138.6(2) . . ? C4_12 C3_12 Cr1_11 130.4(2) . . ? N6_12 C4_12 C3_12 124.2(3) . . ? N6_12 C4_12 B1_12 147.5(3) . . ? C3_12 C4_12 B1_12 86.8(2) . . ? B1_12 N5_12 Si1_13 124.7(2) . . ? B1_12 N5_12 Si1_14 113.9(2) . . ? Si1_13 N5_12 Si1_14 121.29(15) . . ? C4_12 N6_12 C1_18 120.4(3) . . ? N5_12 Si1_13 C3_13 107.15(18) . . ? N5_12 Si1_13 C2_13 113.55(16) . . ? C3_13 Si1_13 C2_13 112.0(3) . . ? N5_12 Si1_13 C4_13 111.75(17) . . ? C3_13 Si1_13 C4_13 104.9(3) . . ? C2_13 Si1_13 C4_13 107.3(2) . . ? Si1_13 C2_13 H2A_13 109.5 . . ? Si1_13 C2_13 H2B_13 109.5 . . ? H2A_13 C2_13 H2B_13 109.5 . . ? Si1_13 C2_13 H2C_13 109.5 . . ? H2A_13 C2_13 H2C_13 109.5 . . ? H2B_13 C2_13 H2C_13 109.5 . . ? Si1_13 C3_13 H3A_13 109.5 . . ? Si1_13 C3_13 H3B_13 109.5 . . ? H3A_13 C3_13 H3B_13 109.5 . . ? Si1_13 C3_13 H3C_13 109.5 . . ? H3A_13 C3_13 H3C_13 109.5 . . ? H3B_13 C3_13 H3C_13 109.5 . . ? Si1_13 C4_13 H4A_13 109.5 . . ? Si1_13 C4_13 H4B_13 109.5 . . ? H4A_13 C4_13 H4B_13 109.5 . . ? Si1_13 C4_13 H4C_13 109.5 . . ? H4A_13 C4_13 H4C_13 109.5 . . ? H4B_13 C4_13 H4C_13 109.5 . . ? N5_12 Si1_14 C4_14 109.88(14) . . ? N5_12 Si1_14 C2_14 108.57(14) . . ? C4_14 Si1_14 C2_14 111.71(17) . . ? N5_12 Si1_14 C3_14 109.97(17) . . ? C4_14 Si1_14 C3_14 111.69(17) . . ? C2_14 Si1_14 C3_14 104.87(18) . . ? Si1_14 C2_14 H2A_14 109.5 . . ? Si1_14 C2_14 H2B_14 109.5 . . ? H2A_14 C2_14 H2B_14 109.5 . . ? Si1_14 C2_14 H2C_14 109.5 . . ? H2A_14 C2_14 H2C_14 109.5 . . ? H2B_14 C2_14 H2C_14 109.5 . . ? Si1_14 C3_14 H3A_14 109.5 . . ? Si1_14 C3_14 H3B_14 109.5 . . ? H3A_14 C3_14 H3B_14 109.5 . . ? Si1_14 C3_14 H3C_14 109.5 . . ? H3A_14 C3_14 H3C_14 109.5 . . ? H3B_14 C3_14 H3C_14 109.5 . . ? Si1_14 C4_14 H4A_14 109.5 . . ? Si1_14 C4_14 H4B_14 109.5 . . ? H4A_14 C4_14 H4B_14 109.5 . . ? Si1_14 C4_14 H4C_14 109.5 . . ? H4A_14 C4_14 H4C_14 109.5 . . ? H4B_14 C4_14 H4C_14 109.5 . . ? C2_15 C1_15 C6_15 122.7(3) . . ? C2_15 C1_15 N2_12 118.3(3) . . ? C6_15 C1_15 N2_12 118.9(3) . . ? C3_15 C2_15 C1_15 117.2(4) . . ? C3_15 C2_15 C1_16 119.6(3) . . ? C1_15 C2_15 C1_16 123.1(3) . . ? C4_15 C3_15 C2_15 121.4(4) . . ? C4_15 C3_15 H3_15 119.3 . . ? C2_15 C3_15 H3_15 119.3 . . ? C3_15 C4_15 C5_15 120.7(4) . . ? C3_15 C4_15 H4_15 119.6 . . ? C5_15 C4_15 H4_15 119.6 . . ? C6_15 C5_15 C4_15 120.8(4) . . ? C6_15 C5_15 H5_15 119.6 . . ? C4_15 C5_15 H5_15 119.6 . . ? C5_15 C6_15 C1_15 117.1(4) . . ? C5_15 C6_15 C1_17 120.7(3) . . ? C1_15 C6_15 C1_17 122.2(3) . . ? C3_16 C1_16 C2_15 110.2(3) . . ? C3_16 C1_16 C2_16 108.9(4) . . ? C2_15 C1_16 C2_16 114.5(4) . . ? C3_16 C1_16 H1_16 107.7 . . ? C2_15 C1_16 H1_16 107.7 . . ? C2_16 C1_16 H1_16 107.7 . . ? C1_16 C2_16 H2A_16 109.5 . . ? C1_16 C2_16 H2B_16 109.5 . . ? H2A_16 C2_16 H2B_16 109.5 . . ? C1_16 C2_16 H2C_16 109.5 . . ? H2A_16 C2_16 H2C_16 109.5 . . ? H2B_16 C2_16 H2C_16 109.5 . . ? C1_16 C3_16 H3A_16 109.5 . . ? C1_16 C3_16 H3B_16 109.5 . . ? H3A_16 C3_16 H3B_16 109.5 . . ? C1_16 C3_16 H3C_16 109.5 . . ? H3A_16 C3_16 H3C_16 109.5 . . ? H3B_16 C3_16 H3C_16 109.5 . . ? C3_17 C1_17 C6_15 112.3(3) . . ? C3_17 C1_17 C2_17 110.1(3) . . ? C6_15 C1_17 C2_17 112.2(3) . . ? C3_17 C1_17 H1_17 107.3 . . ? C6_15 C1_17 H1_17 107.3 . . ? C2_17 C1_17 H1_17 107.3 . . ? C1_17 C2_17 H2A_17 109.5 . . ? C1_17 C2_17 H2B_17 109.5 . . ? H2A_17 C2_17 H2B_17 109.5 . . ? C1_17 C2_17 H2C_17 109.5 . . ? H2A_17 C2_17 H2C_17 109.5 . . ? H2B_17 C2_17 H2C_17 109.5 . . ? C1_17 C3_17 H3A_17 109.5 . . ? C1_17 C3_17 H3B_17 109.5 . . ? H3A_17 C3_17 H3B_17 109.5 . . ? C1_17 C3_17 H3C_17 109.5 . . ? H3A_17 C3_17 H3C_17 109.5 . . ? H3B_17 C3_17 H3C_17 109.5 . . ? C2_18 C1_18 C6_18 120.7(3) . . ? C2_18 C1_18 N6_12 118.8(3) . . ? C6_18 C1_18 N6_12 120.1(3) . . ? C3_18 C2_18 C1_18 118.2(3) . . ? C3_18 C2_18 C1_19 119.2(3) . . ? C1_18 C2_18 C1_19 122.6(3) . . ? C4_18 C3_18 C2_18 121.5(3) . . ? C4_18 C3_18 H3_18 119.2 . . ? C2_18 C3_18 H3_18 119.2 . . ? C3_18 C4_18 C5_18 119.4(3) . . ? C3_18 C4_18 H4_18 120.3 . . ? C5_18 C4_18 H4_18 120.3 . . ? C6_18 C5_18 C4_18 121.7(3) . . ? C6_18 C5_18 H5_18 119.1 . . ? C4_18 C5_18 H5_18 119.1 . . ? C5_18 C6_18 C1_18 118.3(3) . . ? C5_18 C6_18 C1_20 121.1(3) . . ? C1_18 C6_18 C1_20 120.5(3) . . ? C2_18 C1_19 C2_19 112.6(3) . . ? C2_18 C1_19 C3_19 110.2(3) . . ? C2_19 C1_19 C3_19 109.9(3) . . ? C2_18 C1_19 H1_19 108.0 . . ? C2_19 C1_19 H1_19 108.0 . . ? C3_19 C1_19 H1_19 108.0 . . ? C1_19 C2_19 H2A_19 109.5 . . ? C1_19 C2_19 H2B_19 109.5 . . ? H2A_19 C2_19 H2B_19 109.5 . . ? C1_19 C2_19 H2C_19 109.5 . . ? H2A_19 C2_19 H2C_19 109.5 . . ? H2B_19 C2_19 H2C_19 109.5 . . ? C1_19 C3_19 H3A_19 109.5 . . ? C1_19 C3_19 H3B_19 109.5 . . ? H3A_19 C3_19 H3B_19 109.5 . . ? C1_19 C3_19 H3C_19 109.5 . . ? H3A_19 C3_19 H3C_19 109.5 . . ? H3B_19 C3_19 H3C_19 109.5 . . ? C2_20 C1_20 C3_20 109.6(3) . . ? C2_20 C1_20 C6_18 110.7(3) . . ? C3_20 C1_20 C6_18 112.9(3) . . ? C2_20 C1_20 H1_20 107.8 . . ? C3_20 C1_20 H1_20 107.8 . . ? C6_18 C1_20 H1_20 107.8 . . ? C1_20 C2_20 H2A_20 109.5 . . ? C1_20 C2_20 H2B_20 109.5 . . ? H2A_20 C2_20 H2B_20 109.5 . . ? C1_20 C2_20 H2C_20 109.5 . . ? H2A_20 C2_20 H2C_20 109.5 . . ? H2B_20 C2_20 H2C_20 109.5 . . ? C1_20 C3_20 H3A_20 109.5 . . ? C1_20 C3_20 H3B_20 109.5 . . ? H3A_20 C3_20 H3B_20 109.5 . . ? C1_20 C3_20 H3C_20 109.5 . . ? H3A_20 C3_20 H3C_20 109.5 . . ? H3B_20 C3_20 H3C_20 109.5 . . ? 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 N5_2 B1_2 N2_2 C3_2 155.7(4) . . . . ? C4_2 B1_2 N2_2 C3_2 -13.3(2) . . . . ? N5_2 B1_2 N2_2 C1_5 -14.8(6) . . . . ? C4_2 B1_2 N2_2 C1_5 176.2(3) . . . . ? C1_5 N2_2 C3_2 C4_2 -174.9(3) . . . . ? B1_2 N2_2 C3_2 C4_2 14.0(2) . . . . ? C1_5 N2_2 C3_2 Cr1_1 11.0(5) . . . . ? B1_2 N2_2 C3_2 Cr1_1 -160.1(3) . . . . ? C2_1 Cr1_1 C3_2 N2_2 82.4(3) . . . . ? C4_1 Cr1_1 C3_2 N2_2 -103.0(3) . . . . ? C3_1 Cr1_1 C3_2 N2_2 -10.8(3) . . . . ? C5_1 Cr1_1 C3_2 N2_2 170.5(3) . . . . ? C2_1 Cr1_1 C3_2 C4_2 -89.9(3) . . . . ? C4_1 Cr1_1 C3_2 C4_2 84.8(3) . . . . ? C3_1 Cr1_1 C3_2 C4_2 176.9(3) . . . . ? C5_1 Cr1_1 C3_2 C4_2 -1.8(3) . . . . ? N2_2 C3_2 C4_2 N6_2 155.4(3) . . . . ? Cr1_1 C3_2 C4_2 N6_2 -29.7(4) . . . . ? N2_2 C3_2 C4_2 B1_2 -13.0(2) . . . . ? Cr1_1 C3_2 C4_2 B1_2 161.8(2) . . . . ? N5_2 B1_2 C4_2 N6_2 42.0(8) . . . . ? N2_2 B1_2 C4_2 N6_2 -150.6(5) . . . . ? N5_2 B1_2 C4_2 C3_2 -155.5(4) . . . . ? N2_2 B1_2 C4_2 C3_2 11.9(2) . . . . ? N2_2 B1_2 N5_2 Si1_4 -131.7(3) . . . . ? C4_2 B1_2 N5_2 Si1_4 30.5(5) . . . . ? N2_2 B1_2 N5_2 Si1_3 50.9(5) . . . . ? C4_2 B1_2 N5_2 Si1_3 -146.8(3) . . . . ? C3_2 C4_2 N6_2 C1_8 -164.8(3) . . . . ? B1_2 C4_2 N6_2 C1_8 -6.3(6) . . . . ? B1_2 N5_2 Si1_3 C3_3 21.2(3) . . . . ? Si1_4 N5_2 Si1_3 C3_3 -156.10(18) . . . . ? B1_2 N5_2 Si1_3 C4_3 -99.7(3) . . . . ? Si1_4 N5_2 Si1_3 C4_3 83.1(2) . . . . ? B1_2 N5_2 Si1_3 C2_3 137.8(3) . . . . ? Si1_4 N5_2 Si1_3 C2_3 -39.5(2) . . . . ? B1_2 N5_2 Si1_4 C3_4 -95.5(2) . . . . ? Si1_3 N5_2 Si1_4 C3_4 82.10(19) . . . . ? B1_2 N5_2 Si1_4 C4_4 141.2(2) . . . . ? Si1_3 N5_2 Si1_4 C4_4 -41.2(2) . . . . ? B1_2 N5_2 Si1_4 C2_4 26.9(3) . . . . ? Si1_3 N5_2 Si1_4 C2_4 -155.48(17) . . . . ? C3_2 N2_2 C1_5 C2_5 -87.1(4) . . . . ? B1_2 N2_2 C1_5 C2_5 80.6(4) . . . . ? C3_2 N2_2 C1_5 C6_5 96.4(4) . . . . ? B1_2 N2_2 C1_5 C6_5 -95.9(4) . . . . ? C6_5 C1_5 C2_5 C3_5 3.4(5) . . . . ? N2_2 C1_5 C2_5 C3_5 -172.9(3) . . . . ? C6_5 C1_5 C2_5 C1_6 -175.5(3) . . . . ? N2_2 C1_5 C2_5 C1_6 8.2(4) . . . . ? C1_5 C2_5 C3_5 C4_5 -2.0(5) . . . . ? C1_6 C2_5 C3_5 C4_5 176.9(3) . . . . ? C2_5 C3_5 C4_5 C5_5 0.5(5) . . . . ? C3_5 C4_5 C5_5 C6_5 -0.3(5) . . . . ? C4_5 C5_5 C6_5 C1_5 1.5(5) . . . . ? C4_5 C5_5 C6_5 C1_7 -178.3(3) . . . . ? C2_5 C1_5 C6_5 C5_5 -3.1(5) . . . . ? N2_2 C1_5 C6_5 C5_5 173.2(3) . . . . ? C2_5 C1_5 C6_5 C1_7 176.7(3) . . . . ? N2_2 C1_5 C6_5 C1_7 -7.0(5) . . . . ? C3_5 C2_5 C1_6 C2_6 70.4(4) . . . . ? C1_5 C2_5 C1_6 C2_6 -110.8(4) . . . . ? C3_5 C2_5 C1_6 C3_6 -52.6(4) . . . . ? C1_5 C2_5 C1_6 C3_6 126.3(3) . . . . ? C5_5 C6_5 C1_7 C2_7 92.7(4) . . . . ? C1_5 C6_5 C1_7 C2_7 -87.1(4) . . . . ? C5_5 C6_5 C1_7 C3_7 -30.2(5) . . . . ? C1_5 C6_5 C1_7 C3_7 150.0(3) . . . . ? C4_2 N6_2 C1_8 C2_8 65.9(4) . . . . ? C4_2 N6_2 C1_8 C6_8 -120.3(3) . . . . ? C6_8 C1_8 C2_8 C3_8 2.0(5) . . . . ? N6_2 C1_8 C2_8 C3_8 175.6(3) . . . . ? C6_8 C1_8 C2_8 C1_9 -174.9(3) . . . . ? N6_2 C1_8 C2_8 C1_9 -1.3(5) . . . . ? C1_8 C2_8 C3_8 C4_8 -0.6(5) . . . . ? C1_9 C2_8 C3_8 C4_8 176.3(3) . . . . ? C2_8 C3_8 C4_8 C5_8 -0.7(5) . . . . ? C3_8 C4_8 C5_8 C6_8 0.7(5) . . . . ? C4_8 C5_8 C6_8 C1_8 0.6(5) . . . . ? C4_8 C5_8 C6_8 C1_10 -177.4(3) . . . . ? C2_8 C1_8 C6_8 C5_8 -2.0(5) . . . . ? N6_2 C1_8 C6_8 C5_8 -175.7(3) . . . . ? C2_8 C1_8 C6_8 C1_10 175.9(3) . . . . ? N6_2 C1_8 C6_8 C1_10 2.2(5) . . . . ? C3_8 C2_8 C1_9 C3_9 -105.5(3) . . . . ? C1_8 C2_8 C1_9 C3_9 71.3(4) . . . . ? C3_8 C2_8 C1_9 C2_9 19.6(5) . . . . ? C1_8 C2_8 C1_9 C2_9 -163.5(3) . . . . ? C5_8 C6_8 C1_10 C2_10 75.3(4) . . . . ? C1_8 C6_8 C1_10 C2_10 -102.6(3) . . . . ? C5_8 C6_8 C1_10 C3_10 -48.4(4) . . . . ? C1_8 C6_8 C1_10 C3_10 133.7(3) . . . . ? C1_11 Cr1_11 C5_11 O5_11 -9.0(16) . . . . ? C2_11 Cr1_11 C5_11 O5_11 -97.9(16) . . . . ? C4_11 Cr1_11 C5_11 O5_11 78.1(16) . . . . ? C3_12 Cr1_11 C5_11 O5_11 170.4(16) . . . . ? N5_12 B1_12 N2_12 C3_12 -156.5(4) . . . . ? C4_12 B1_12 N2_12 C3_12 13.0(2) . . . . ? N5_12 B1_12 N2_12 C1_15 14.3(6) . . . . ? C4_12 B1_12 N2_12 C1_15 -176.3(3) . . . . ? C1_15 N2_12 C3_12 C4_12 174.7(3) . . . . ? B1_12 N2_12 C3_12 C4_12 -13.6(2) . . . . ? C1_15 N2_12 C3_12 Cr1_11 -8.8(5) . . . . ? B1_12 N2_12 C3_12 Cr1_11 162.9(3) . . . . ? C2_11 Cr1_11 C3_12 N2_12 97.7(3) . . . . ? C4_11 Cr1_11 C3_12 N2_12 -83.6(3) . . . . ? C5_11 Cr1_11 C3_12 N2_12 -173.0(3) . . . . ? C3_11 Cr1_11 C3_12 N2_12 6.9(3) . . . . ? C2_11 Cr1_11 C3_12 C4_12 -87.0(3) . . . . ? C4_11 Cr1_11 C3_12 C4_12 91.7(3) . . . . ? C5_11 Cr1_11 C3_12 C4_12 2.3(3) . . . . ? C3_11 Cr1_11 C3_12 C4_12 -177.8(3) . . . . ? N2_12 C3_12 C4_12 N6_12 -156.7(3) . . . . ? Cr1_11 C3_12 C4_12 N6_12 26.5(4) . . . . ? N2_12 C3_12 C4_12 B1_12 12.7(2) . . . . ? Cr1_11 C3_12 C4_12 B1_12 -164.2(2) . . . . ? N5_12 B1_12 C4_12 N6_12 -40.4(8) . . . . ? N2_12 B1_12 C4_12 N6_12 151.9(5) . . . . ? N5_12 B1_12 C4_12 C3_12 156.1(4) . . . . ? N2_12 B1_12 C4_12 C3_12 -11.6(2) . . . . ? N2_12 B1_12 N5_12 Si1_13 -50.9(5) . . . . ? C4_12 B1_12 N5_12 Si1_13 146.1(4) . . . . ? N2_12 B1_12 N5_12 Si1_14 132.9(3) . . . . ? C4_12 B1_12 N5_12 Si1_14 -30.0(5) . . . . ? C3_12 C4_12 N6_12 C1_18 165.2(3) . . . . ? B1_12 C4_12 N6_12 C1_18 5.3(6) . . . . ? B1_12 N5_12 Si1_13 C3_13 -50.1(4) . . . . ? Si1_14 N5_12 Si1_13 C3_13 125.7(3) . . . . ? B1_12 N5_12 Si1_13 C2_13 74.0(3) . . . . ? Si1_14 N5_12 Si1_13 C2_13 -110.1(2) . . . . ? B1_12 N5_12 Si1_13 C4_13 -164.5(3) . . . . ? Si1_14 N5_12 Si1_13 C4_13 11.4(3) . . . . ? B1_12 N5_12 Si1_14 C4_14 98.5(2) . . . . ? Si1_13 N5_12 Si1_14 C4_14 -77.8(2) . . . . ? B1_12 N5_12 Si1_14 C2_14 -23.9(3) . . . . ? Si1_13 N5_12 Si1_14 C2_14 159.78(18) . . . . ? B1_12 N5_12 Si1_14 C3_14 -138.1(2) . . . . ? Si1_13 N5_12 Si1_14 C3_14 45.6(2) . . . . ? C3_12 N2_12 C1_15 C2_15 -100.2(4) . . . . ? B1_12 N2_12 C1_15 C2_15 91.5(4) . . . . ? C3_12 N2_12 C1_15 C6_15 83.3(4) . . . . ? B1_12 N2_12 C1_15 C6_15 -85.1(4) . . . . ? C6_15 C1_15 C2_15 C3_15 1.8(5) . . . . ? N2_12 C1_15 C2_15 C3_15 -174.6(3) . . . . ? C6_15 C1_15 C2_15 C1_16 -175.3(3) . . . . ? N2_12 C1_15 C2_15 C1_16 8.3(5) . . . . ? C1_15 C2_15 C3_15 C4_15 -0.4(5) . . . . ? C1_16 C2_15 C3_15 C4_15 176.8(3) . . . . ? C2_15 C3_15 C4_15 C5_15 -1.8(6) . . . . ? C3_15 C4_15 C5_15 C6_15 2.7(6) . . . . ? C4_15 C5_15 C6_15 C1_15 -1.3(5) . . . . ? C4_15 C5_15 C6_15 C1_17 178.7(3) . . . . ? C2_15 C1_15 C6_15 C5_15 -0.9(5) . . . . ? N2_12 C1_15 C6_15 C5_15 175.5(3) . . . . ? C2_15 C1_15 C6_15 C1_17 179.1(3) . . . . ? N2_12 C1_15 C6_15 C1_17 -4.5(5) . . . . ? C3_15 C2_15 C1_16 C3_16 -82.7(4) . . . . ? C1_15 C2_15 C1_16 C3_16 94.3(4) . . . . ? C3_15 C2_15 C1_16 C2_16 40.4(5) . . . . ? C1_15 C2_15 C1_16 C2_16 -142.6(4) . . . . ? C5_15 C6_15 C1_17 C3_17 -85.3(4) . . . . ? C1_15 C6_15 C1_17 C3_17 94.7(4) . . . . ? C5_15 C6_15 C1_17 C2_17 39.3(5) . . . . ? C1_15 C6_15 C1_17 C2_17 -140.7(3) . . . . ? C4_12 N6_12 C1_18 C2_18 120.0(3) . . . . ? C4_12 N6_12 C1_18 C6_18 -67.6(4) . . . . ? C6_18 C1_18 C2_18 C3_18 4.2(5) . . . . ? N6_12 C1_18 C2_18 C3_18 176.5(3) . . . . ? C6_18 C1_18 C2_18 C1_19 -174.6(3) . . . . ? N6_12 C1_18 C2_18 C1_19 -2.3(5) . . . . ? C1_18 C2_18 C3_18 C4_18 -2.4(5) . . . . ? C1_19 C2_18 C3_18 C4_18 176.5(3) . . . . ? C2_18 C3_18 C4_18 C5_18 -0.4(5) . . . . ? C3_18 C4_18 C5_18 C6_18 1.5(5) . . . . ? C4_18 C5_18 C6_18 C1_18 0.3(5) . . . . ? C4_18 C5_18 C6_18 C1_20 -175.9(3) . . . . ? C2_18 C1_18 C6_18 C5_18 -3.2(4) . . . . ? N6_12 C1_18 C6_18 C5_18 -175.4(3) . . . . ? C2_18 C1_18 C6_18 C1_20 173.0(3) . . . . ? N6_12 C1_18 C6_18 C1_20 0.8(4) . . . . ? C3_18 C2_18 C1_19 C2_19 47.0(4) . . . . ? C1_18 C2_18 C1_19 C2_19 -134.2(3) . . . . ? C3_18 C2_18 C1_19 C3_19 -76.0(4) . . . . ? C1_18 C2_18 C1_19 C3_19 102.7(3) . . . . ? C5_18 C6_18 C1_20 C2_20 108.0(3) . . . . ? C1_18 C6_18 C1_20 C2_20 -68.0(4) . . . . ? C5_18 C6_18 C1_20 C3_20 -15.3(4) . . . . ? C1_18 C6_18 C1_20 C3_20 168.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.428 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.057 ############################################################################## ##############################################################################