#------------------------------------------------------------------------------ #$Date: 2016-02-16 01:10:39 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176453 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112171.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_7112171 loop_ _publ_author_name 'Andrey V. Protchenko' 'Deepak Dange' 'Andrew D. Schwarz' 'Christina Y. Tang' 'Nicholas Phillips' 'Philip Mountford' 'Cameron Jones' 'Simon Aldridge' _publ_section_title ; Heavy metal boryl chemistry: complexes of cadmium, mercury and lead ; _journal_name_full Chem.Commun. _journal_page_first 3841 _journal_paper_doi 10.1039/C4CC00697F _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C52 H72 B2 Cd1 N4' _chemical_formula_sum 'C52 H72 B2 Cd N4' _chemical_formula_weight 887.19 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 92.7909(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.42985(13) _cell_length_b 12.96843(11) _cell_length_c 25.1614(2) _cell_measurement_reflns_used 27616 _cell_measurement_temperature 150 _cell_measurement_theta_max 77 _cell_measurement_theta_min 3 _cell_volume 5028.85(7) _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device Serial _diffrn_measurement_device_type Unknown _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 56490 _diffrn_reflns_theta_full 75.186 _diffrn_reflns_theta_max 76.721 _diffrn_reflns_theta_min 2.867 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.738 _exptl_absorpt_correction_T_max 0.47 _exptl_absorpt_correction_T_min 0.47 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.172 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1880 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.78 _refine_diff_density_min -0.44 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0447 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 550 _refine_ls_number_reflns 9407 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.0312 _refine_ls_R_factor_gt 0.0281 _refine_ls_shift/su_max 0.0032286 _refine_ls_shift/su_mean 0.0000718 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: -3.97 -22.4 -10.5 -8.56 -5.24 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0105 _refine_ls_wR_factor_gt 0.0102 _refine_ls_wR_factor_ref 0.0101 _reflns_limit_h_max 19 _reflns_limit_h_min -19 _reflns_limit_k_max 16 _reflns_limit_k_min 0 _reflns_limit_l_max 31 _reflns_limit_l_min 0 _reflns_number_gt 9675 _reflns_number_total 10534 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.97 _oxford_diffrn_Wilson_scale 0.23 _oxford_refine_ls_r_factor_ref 0.0272 _oxford_refine_ls_scale 2.0941(11) _oxford_reflns_number_all 10495 _oxford_reflns_threshold_expression_ref I>0.0\s(I) _cod_data_source_file c4cc00697f2.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 1 21/c 1 ' _cod_original_formula_sum 'C52 H72 B2 Cd1 N4' _cod_database_code 7112171 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.753265(6) 0.220238(7) 0.629191(4) 0.0232 1.0000 Uani . . . . B1 B 0.64650(10) 0.25325(12) 0.68179(6) 0.0250 1.0000 Uani . . . . B2 B 0.85695(10) 0.19096(11) 0.57371(6) 0.0226 1.0000 Uani . . . . N1 N 0.61337(8) 0.18508(9) 0.72073(5) 0.0269 1.0000 Uani . . . . N2 N 0.59087(7) 0.34202(9) 0.68480(5) 0.0261 1.0000 Uani . . . . N3 N 0.87793(7) 0.10193(9) 0.54313(5) 0.0240 1.0000 Uani . . . . N4 N 0.91904(7) 0.26640(8) 0.55775(5) 0.0234 1.0000 Uani . . . . C1 C 0.54345(9) 0.23080(12) 0.74484(6) 0.0317 1.0000 Uani . . . . C2 C 0.52970(9) 0.32462(11) 0.72307(6) 0.0311 1.0000 Uani . . . . C3 C 0.64666(9) 0.08627(11) 0.73690(6) 0.0264 1.0000 Uani . . . . C4 C 0.62991(9) 0.00001(11) 0.70423(6) 0.0283 1.0000 Uani . . . . C5 C 0.66385(10) -0.09460(11) 0.72124(6) 0.0323 1.0000 Uani . . . . C6 C 0.71241(10) -0.10303(12) 0.76876(7) 0.0360 1.0000 Uani . . . . C7 C 0.72943(10) -0.01732(12) 0.79995(6) 0.0357 1.0000 Uani . . . . C8 C 0.69781(10) 0.07954(11) 0.78457(6) 0.0305 1.0000 Uani . . . . C9 C 0.57492(10) 0.00950(12) 0.65254(6) 0.0351 1.0000 Uani D U . . C10 C 0.47988(13) 0.0135(2) 0.66233(9) 0.0768 1.0000 Uani D U . . C11 C 0.59562(18) -0.0701(2) 0.61156(9) 0.0799 1.0000 Uani D U . . C12 C 0.72037(12) 0.17511(12) 0.81750(7) 0.0402 1.0000 Uani D U . . C15 C 0.58781(9) 0.43424(10) 0.65360(6) 0.0271 1.0000 Uani . . . . C16 C 0.64005(10) 0.51810(11) 0.66897(6) 0.0316 1.0000 Uani . . . . C17 C 0.63480(12) 0.60711(12) 0.63762(7) 0.0396 1.0000 Uani . . . . C18 C 0.57859(12) 0.61226(12) 0.59306(7) 0.0429 1.0000 Uani . . . . C19 C 0.52642(12) 0.52899(12) 0.57901(7) 0.0396 1.0000 Uani . . . . C20 C 0.52999(10) 0.43796(11) 0.60848(6) 0.0316 1.0000 Uani . . . . C21 C 0.70208(11) 0.51246(12) 0.71780(7) 0.0382 1.0000 Uani . . . . C22 C 0.79287(13) 0.48372(18) 0.70248(9) 0.0631 1.0000 Uani . . . . C23 C 0.70529(14) 0.61292(15) 0.75001(8) 0.0530 1.0000 Uani . . . . C24 C 0.47537(11) 0.34489(12) 0.59212(7) 0.0367 1.0000 Uani . . . . C25 C 0.52012(13) 0.28120(14) 0.55039(8) 0.0483 1.0000 Uani . . . . C26 C 0.38328(12) 0.37429(15) 0.57170(9) 0.0532 1.0000 Uani . . . . C27 C 0.94689(9) 0.12512(11) 0.51106(6) 0.0286 1.0000 Uani . . . . C28 C 0.97171(9) 0.22341(11) 0.51999(6) 0.0276 1.0000 Uani . . . . C29 C 0.84240(9) -0.00034(10) 0.54392(6) 0.0280 1.0000 Uani . . . . C30 C 0.78090(10) -0.02919(12) 0.50405(7) 0.0350 1.0000 Uani . . . . C31 C 0.74811(12) -0.12978(13) 0.50548(8) 0.0461 1.0000 Uani . . . . C32 C 0.77468(12) -0.19771(13) 0.54499(8) 0.0486 1.0000 Uani . . . . C33 C 0.83491(12) -0.16735(13) 0.58423(8) 0.0440 1.0000 Uani . . . . C34 C 0.87050(10) -0.06839(11) 0.58458(7) 0.0329 1.0000 Uani . . . . C35 C 0.74737(11) 0.04618(13) 0.46174(7) 0.0425 1.0000 Uani . . . . C36 C 0.65389(15) 0.07649(19) 0.47169(9) 0.0661 1.0000 Uani . . . . C37 C 0.75530(14) 0.00499(17) 0.40541(8) 0.0568 1.0000 Uani . . . . C38 C 0.93685(11) -0.03653(13) 0.62832(7) 0.0383 1.0000 Uani . . . . C39 C 1.00617(13) -0.11877(15) 0.64050(8) 0.0511 1.0000 Uani . . . . C40 C 0.89205(14) -0.00874(15) 0.67932(8) 0.0512 1.0000 Uani . . . . C41 C 0.93777(9) 0.36547(10) 0.58085(6) 0.0250 1.0000 Uani . . . . C42 C 0.99210(9) 0.37007(11) 0.62732(6) 0.0299 1.0000 Uani . . . . C43 C 1.01232(11) 0.46726(12) 0.64841(7) 0.0369 1.0000 Uani . . . . C44 C 0.97974(11) 0.55573(12) 0.62459(7) 0.0405 1.0000 Uani . . . . C45 C 0.92524(10) 0.54982(11) 0.57928(7) 0.0359 1.0000 Uani . . . . C46 C 0.90290(9) 0.45472(11) 0.55654(6) 0.0280 1.0000 Uani . . . . C47 C 1.03030(11) 0.27298(12) 0.65274(7) 0.0383 1.0000 Uani . . . . C48 C 1.03220(17) 0.27543(19) 0.71340(8) 0.0652 1.0000 Uani . . . . C49 C 1.12187(13) 0.25362(15) 0.63356(9) 0.0548 1.0000 Uani . . . . C50 C 0.84005(10) 0.44736(11) 0.50819(6) 0.0306 1.0000 Uani . . . . C51 C 0.74697(10) 0.43826(15) 0.52596(7) 0.0447 1.0000 Uani . . . . C52 C 0.84762(11) 0.53755(14) 0.46957(7) 0.0392 1.0000 Uani . . . . C140 C 0.6735(3) 0.1688(4) 0.87105(17) 0.0524 0.5000 Uani D U 1 1 C141 C 0.7283(5) 0.1589(4) 0.87667(18) 0.0739 0.5000 Uani D U 1 2 C130 C 0.8153(3) 0.1878(4) 0.8293(2) 0.0590 0.5000 Uani D U 1 1 C131 C 0.8112(3) 0.2143(4) 0.7985(2) 0.0611 0.5000 Uani D U 1 2 H11 H 0.5105 0.1998 0.7717 0.0382 1.0000 Uiso R . . . H21 H 0.4853 0.3729 0.7308 0.0374 1.0000 Uiso R . . . H51 H 0.6532 -0.1542 0.7001 0.0392 1.0000 Uiso R . . . H61 H 0.7350 -0.1690 0.7803 0.0432 1.0000 Uiso R . . . H71 H 0.7641 -0.0234 0.8327 0.0434 1.0000 Uiso R . . . H91 H 0.5900 0.0762 0.6358 0.0467 1.0000 Uiso R . . . H111 H 0.5657 -0.0502 0.5779 0.1129 1.0000 Uiso R . . . H112 H 0.5759 -0.1376 0.6234 0.1144 1.0000 Uiso R . . . H113 H 0.6576 -0.0669 0.6057 0.1130 1.0000 Uiso R . . . H171 H 0.6712 0.6653 0.6467 0.0481 1.0000 Uiso R . . . H181 H 0.5782 0.6726 0.5719 0.0515 1.0000 Uiso R . . . H191 H 0.4864 0.5343 0.5488 0.0484 1.0000 Uiso R . . . H211 H 0.6808 0.4590 0.7414 0.0468 1.0000 Uiso R . . . H221 H 0.8292 0.4784 0.7347 0.0965 1.0000 Uiso R . . . H222 H 0.8145 0.5415 0.6817 0.0968 1.0000 Uiso R . . . H223 H 0.7923 0.4189 0.6830 0.0973 1.0000 Uiso R . . . H231 H 0.7383 0.5996 0.7837 0.0820 1.0000 Uiso R . . . H232 H 0.7343 0.6656 0.7278 0.0822 1.0000 Uiso R . . . H233 H 0.6456 0.6312 0.7570 0.0822 1.0000 Uiso R . . . H241 H 0.4687 0.3000 0.6242 0.0456 1.0000 Uiso R . . . H251 H 0.4855 0.2198 0.5421 0.0739 1.0000 Uiso R . . . H252 H 0.5779 0.2594 0.5642 0.0739 1.0000 Uiso R . . . H253 H 0.5264 0.3218 0.5178 0.0737 1.0000 Uiso R . . . H261 H 0.3478 0.3129 0.5679 0.0829 1.0000 Uiso R . . . H262 H 0.3572 0.4191 0.5975 0.0829 1.0000 Uiso R . . . H263 H 0.3857 0.4095 0.5372 0.0835 1.0000 Uiso R . . . H271 H 0.9705 0.0764 0.4868 0.0346 1.0000 Uiso R . . . H281 H 1.0175 0.2600 0.5040 0.0340 1.0000 Uiso R . . . H311 H 0.7069 -0.1520 0.4787 0.0567 1.0000 Uiso R . . . H321 H 0.7501 -0.2659 0.5456 0.0586 1.0000 Uiso R . . . H331 H 0.8517 -0.2150 0.6122 0.0526 1.0000 Uiso R . . . H351 H 0.7840 0.1089 0.4641 0.0530 1.0000 Uiso R . . . H361 H 0.6333 0.1253 0.4442 0.0996 1.0000 Uiso R . . . H362 H 0.6509 0.1077 0.5074 0.0998 1.0000 Uiso R . . . H363 H 0.6178 0.0143 0.4704 0.1002 1.0000 Uiso R . . . H371 H 0.7353 0.0553 0.3796 0.0869 1.0000 Uiso R . . . H372 H 0.8158 -0.0103 0.3993 0.0868 1.0000 Uiso R . . . H373 H 0.7211 -0.0571 0.4012 0.0866 1.0000 Uiso R . . . H381 H 0.9670 0.0251 0.6162 0.0463 1.0000 Uiso R . . . H391 H 1.0505 -0.0921 0.6658 0.0779 1.0000 Uiso R . . . H392 H 0.9782 -0.1789 0.6560 0.0779 1.0000 Uiso R . . . H393 H 1.0348 -0.1382 0.6080 0.0773 1.0000 Uiso R . . . H401 H 0.9346 0.0129 0.7061 0.0769 1.0000 Uiso R . . . H402 H 0.8620 -0.0702 0.6915 0.0768 1.0000 Uiso R . . . H403 H 0.8517 0.0480 0.6720 0.0766 1.0000 Uiso R . . . H431 H 1.0495 0.4718 0.6796 0.0455 1.0000 Uiso R . . . H441 H 0.9945 0.6213 0.6398 0.0483 1.0000 Uiso R . . . H451 H 0.9017 0.6125 0.5632 0.0431 1.0000 Uiso R . . . H471 H 0.9940 0.2152 0.6406 0.0471 1.0000 Uiso R . . . H481 H 1.0497 0.2086 0.7276 0.0998 1.0000 Uiso R . . . H482 H 1.0719 0.3292 0.7260 0.1001 1.0000 Uiso R . . . H483 H 0.9719 0.2895 0.7226 0.0993 1.0000 Uiso R . . . H491 H 1.1464 0.1922 0.6504 0.0819 1.0000 Uiso R . . . H492 H 1.1589 0.3123 0.6432 0.0824 1.0000 Uiso R . . . H493 H 1.1192 0.2440 0.5948 0.0821 1.0000 Uiso R . . . H501 H 0.8536 0.3833 0.4889 0.0371 1.0000 Uiso R . . . H513 H 0.7066 0.4318 0.4959 0.0677 1.0000 Uiso R . . . H512 H 0.7328 0.5003 0.5455 0.0686 1.0000 Uiso R . . . H511 H 0.7417 0.3784 0.5491 0.0680 1.0000 Uiso R . . . H521 H 0.8104 0.5257 0.4376 0.0591 1.0000 Uiso R . . . H522 H 0.8306 0.6005 0.4864 0.0591 1.0000 Uiso R . . . H523 H 0.9069 0.5441 0.4588 0.0582 1.0000 Uiso R . . . H1401 H 0.6864 0.2283 0.8926 0.0750 0.5000 Uiso R . 1 1 H1402 H 0.6894 0.1067 0.8906 0.0752 0.5000 Uiso R . 1 1 H1403 H 0.6121 0.1676 0.8641 0.0747 0.5000 Uiso R . 1 1 H1413 H 0.7407 0.2251 0.8932 0.0978 0.5000 Uiso R . 1 2 H1412 H 0.7765 0.1123 0.8850 0.0979 0.5000 Uiso R . 1 2 H1411 H 0.6731 0.1315 0.8878 0.0981 0.5000 Uiso R . 1 2 H1301 H 0.8248 0.2494 0.8510 0.0849 0.5000 Uiso R . 1 1 H1302 H 0.8371 0.1284 0.8497 0.0849 0.5000 Uiso R . 1 1 H1303 H 0.8448 0.1947 0.7958 0.0852 0.5000 Uiso R . 1 1 H1311 H 0.8287 0.2763 0.8177 0.0828 0.5000 Uiso R . 1 2 H1312 H 0.8554 0.1616 0.8055 0.0832 0.5000 Uiso R . 1 2 H1313 H 0.8103 0.2298 0.7610 0.0827 0.5000 Uiso R . 1 2 H121 H 0.6766 0.2304 0.8091 0.0498 0.5000 Uiso . . 1 2 H122 H 0.6976 0.2376 0.7981 0.0497 0.5000 Uiso . . 1 1 H101 H 0.4476 0.0194 0.6294 0.0921 1.0000 Uiso R . . . H102 H 0.4686 0.0716 0.6840 0.0921 1.0000 Uiso R . . . H103 H 0.4634 -0.0477 0.6800 0.0921 1.0000 Uiso 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 Cd1 0.02363(5) 0.01947(6) 0.02676(6) 0.00041(3) 0.00476(4) 0.00194(3) B1 0.0238(7) 0.0255(8) 0.0260(7) 0.0001(6) 0.0028(6) 0.0034(6) B2 0.0236(7) 0.0218(7) 0.0223(7) -0.0007(6) 0.0011(5) 0.0011(6) N1 0.0262(6) 0.0251(6) 0.0296(6) 0.0042(5) 0.0029(5) 0.0041(5) N2 0.0267(6) 0.0235(5) 0.0281(6) 0.0026(5) 0.0021(5) 0.0036(5) N3 0.0259(6) 0.0198(5) 0.0265(6) -0.0022(4) 0.0013(4) 0.0005(4) N4 0.0247(6) 0.0193(5) 0.0260(6) -0.0020(4) 0.0008(4) 0.0001(4) C1 0.0272(7) 0.0353(8) 0.0333(8) 0.0034(6) 0.0085(6) 0.0026(6) C2 0.0250(7) 0.0330(8) 0.0357(8) -0.0012(6) 0.0063(6) 0.0065(6) C3 0.0250(7) 0.0248(7) 0.0295(7) 0.0062(5) 0.0032(5) 0.0014(5) C4 0.0250(7) 0.0293(7) 0.0309(7) 0.0039(6) 0.0032(5) -0.0007(6) C5 0.0325(8) 0.0264(7) 0.0382(8) -0.0002(6) 0.0020(6) -0.0014(6) C6 0.0371(8) 0.0257(7) 0.0448(9) 0.0058(6) -0.0027(7) 0.0039(6) C7 0.0384(8) 0.0310(8) 0.0367(8) 0.0062(6) -0.0075(7) 0.0012(6) C8 0.0310(7) 0.0268(7) 0.0334(8) 0.0038(6) -0.0010(6) -0.0008(6) C9 0.0382(8) 0.0359(8) 0.0308(8) 0.0042(6) -0.0035(6) -0.0002(7) C10 0.0450(11) 0.132(2) 0.0522(12) 0.0001(14) -0.0123(9) 0.0034(13) C11 0.0862(17) 0.103(2) 0.0484(12) -0.0264(12) -0.0203(12) 0.0367(15) C12 0.0502(9) 0.0286(8) 0.0407(9) -0.0006(6) -0.0104(7) -0.0004(7) C15 0.0288(7) 0.0220(7) 0.0305(7) -0.0002(5) 0.0011(6) 0.0061(5) C16 0.0342(7) 0.0274(7) 0.0331(8) -0.0012(6) 0.0007(6) 0.0009(6) C17 0.0510(10) 0.0254(7) 0.0420(9) -0.0001(6) -0.0001(7) -0.0031(7) C18 0.0610(11) 0.0263(8) 0.0408(9) 0.0076(7) -0.0020(8) 0.0037(7) C19 0.0514(10) 0.0306(8) 0.0357(8) 0.0030(6) -0.0085(7) 0.0054(7) C20 0.0353(8) 0.0272(7) 0.0318(7) 0.0002(6) -0.0032(6) 0.0032(6) C21 0.0398(8) 0.0330(8) 0.0409(9) -0.0016(7) -0.0072(7) -0.0039(7) C22 0.0466(10) 0.0724(14) 0.0686(13) -0.0223(11) -0.0142(10) 0.0121(10) C23 0.0562(11) 0.0556(12) 0.0459(10) -0.0156(9) -0.0090(8) 0.0042(9) C24 0.0405(8) 0.0303(8) 0.0383(8) 0.0000(6) -0.0094(7) 0.0002(7) C25 0.0546(11) 0.0335(9) 0.0554(11) -0.0110(8) -0.0095(9) 0.0075(8) C26 0.0432(10) 0.0464(10) 0.0684(13) -0.0140(9) -0.0134(9) 0.0020(8) C27 0.0298(7) 0.0267(7) 0.0296(7) -0.0043(6) 0.0053(6) 0.0041(6) C28 0.0262(7) 0.0277(7) 0.0294(7) 0.0002(6) 0.0059(6) 0.0014(6) C29 0.0306(7) 0.0196(6) 0.0341(8) -0.0055(5) 0.0049(6) 0.0021(6) C30 0.0370(8) 0.0263(7) 0.0414(9) -0.0097(6) 0.0004(7) -0.0027(6) C31 0.0438(9) 0.0329(8) 0.0614(11) -0.0175(8) 0.0012(8) -0.0068(7) C32 0.0511(10) 0.0234(8) 0.0723(13) -0.0075(8) 0.0147(9) -0.0077(7) C33 0.0483(10) 0.0244(8) 0.0601(11) 0.0049(7) 0.0120(8) 0.0035(7) C34 0.0335(8) 0.0242(7) 0.0417(9) 0.0003(6) 0.0080(6) 0.0039(6) C35 0.0462(9) 0.0388(9) 0.0411(9) -0.0089(7) -0.0130(7) -0.0016(8) C36 0.0642(14) 0.0723(15) 0.0609(13) -0.0041(11) -0.0061(11) 0.0258(11) C37 0.0633(12) 0.0631(13) 0.0433(10) -0.0104(9) -0.0063(9) -0.0023(10) C38 0.0415(9) 0.0317(8) 0.0416(9) 0.0104(7) 0.0005(7) 0.0042(7) C39 0.0492(10) 0.0580(12) 0.0460(10) 0.0089(9) 0.0023(8) 0.0214(9) C40 0.0633(12) 0.0488(10) 0.0413(9) 0.0007(8) -0.0004(8) 0.0195(9) C41 0.0244(6) 0.0207(6) 0.0298(7) -0.0028(5) 0.0005(5) -0.0026(5) C42 0.0298(7) 0.0271(7) 0.0325(8) -0.0020(6) -0.0035(6) -0.0019(6) C43 0.0365(8) 0.0331(8) 0.0402(9) -0.0075(7) -0.0066(7) -0.0043(6) C44 0.0418(9) 0.0257(8) 0.0533(10) -0.0117(7) -0.0044(7) -0.0044(7) C45 0.0341(8) 0.0222(7) 0.0511(9) -0.0007(7) -0.0016(7) 0.0012(6) C46 0.0257(7) 0.0230(7) 0.0353(8) 0.0000(6) 0.0027(6) -0.0001(5) C47 0.0454(9) 0.0297(7) 0.0380(9) 0.0037(7) -0.0151(7) -0.0045(7) C48 0.0847(15) 0.0674(13) 0.0423(11) 0.0119(10) -0.0083(10) 0.0053(12) C49 0.0554(11) 0.0473(11) 0.0601(12) 0.0014(9) -0.0147(9) 0.0160(9) C50 0.0302(7) 0.0266(7) 0.0346(8) 0.0030(6) -0.0021(6) 0.0019(6) C51 0.0294(8) 0.0565(11) 0.0476(10) 0.0183(8) -0.0048(7) -0.0044(7) C52 0.0362(8) 0.0412(9) 0.0403(9) 0.0119(7) 0.0010(7) 0.0002(7) C140 0.075(3) 0.041(2) 0.042(2) -0.0061(17) 0.002(2) 0.000(2) C141 0.122(5) 0.051(3) 0.047(2) -0.001(2) -0.016(3) -0.002(3) C130 0.050(2) 0.044(2) 0.080(3) -0.008(2) -0.019(2) -0.0071(18) C131 0.050(2) 0.051(3) 0.081(3) -0.008(2) -0.016(2) -0.017(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cd 0.1185 4.6533 19.2214 0.5946 17.6444 6.9089 4.4610 24.7008 1.6029 87.4825 5.0694 'International Tables Vol C 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_publ_flag B1 Cd1 B2 177.47(6) yes Cd1 B1 N1 126.36(10) yes Cd1 B1 N2 130.65(10) yes N1 B1 N2 102.94(12) yes Cd1 B2 N3 131.90(10) yes Cd1 B2 N4 124.91(10) yes N3 B2 N4 103.11(11) yes B1 N1 C1 110.15(11) yes B1 N1 C3 127.70(12) yes C1 N1 C3 122.07(12) yes B1 N2 C2 109.33(12) yes B1 N2 C15 130.05(12) yes C2 N2 C15 120.48(11) yes B2 N3 C27 109.54(11) yes B2 N3 C29 129.82(11) yes C27 N3 C29 120.55(11) yes B2 N4 C28 109.62(11) yes B2 N4 C41 128.27(11) yes C28 N4 C41 121.42(11) yes N1 C1 C2 108.47(13) yes N1 C1 H11 125.3 no C2 C1 H11 126.2 no N2 C2 C1 109.11(13) yes N2 C2 H21 123.3 no C1 C2 H21 127.6 no N1 C3 C4 119.54(12) yes N1 C3 C8 118.46(13) yes C4 C3 C8 121.96(13) yes C3 C4 C5 117.75(13) yes C3 C4 C9 120.95(13) yes C5 C4 C9 121.28(13) yes C4 C5 C6 120.98(14) yes C4 C5 H51 119.5 no C6 C5 H51 119.5 no C5 C6 C7 120.54(14) yes C5 C6 H61 120.1 no C7 C6 H61 119.3 no C6 C7 C8 120.90(14) yes C6 C7 H71 120.2 no C8 C7 H71 118.9 no C3 C8 C7 117.82(14) yes C3 C8 C12 121.19(13) yes C7 C8 C12 120.96(13) yes C4 C9 C10 111.79(14) yes C4 C9 C11 113.70(14) yes C10 C9 C11 112.24(18) yes C4 C9 H91 107.4 no C10 C9 H91 106.9 no C11 C9 H91 104.1 no C9 C10 H101 109.6 no C9 C10 H102 109.3 no H101 C10 H102 109.5 no C9 C10 H103 109.5 no H101 C10 H103 109.5 no H102 C10 H103 109.5 no C9 C11 H111 107.7 no C9 C11 H112 109.0 no H111 C11 H112 111.0 no C9 C11 H113 108.5 no H111 C11 H113 106.4 no H112 C11 H113 113.9 no C8 C12 C140 108.9(2) yes C8 C12 C130 113.3(2) yes C140 C12 C130 109.1(3) yes C8 C12 H122 109.1 no C140 C12 H122 107.3 no C130 C12 H122 109.0 no C8 C12 C141 115.5(2) yes C8 C12 C131 106.2(2) yes C141 C12 C131 108.2(3) yes C8 C12 H121 109.5 no C141 C12 H121 109.4 no C131 C12 H121 107.7 no N2 C15 C16 119.72(13) yes N2 C15 C20 118.25(12) yes C16 C15 C20 122.02(13) yes C15 C16 C17 118.01(14) yes C15 C16 C21 121.18(13) yes C17 C16 C21 120.80(14) yes C16 C17 C18 120.88(15) yes C16 C17 H171 119.8 no C18 C17 H171 119.3 no C17 C18 C19 120.21(15) yes C17 C18 H181 118.8 no C19 C18 H181 120.9 no C18 C19 C20 121.20(15) yes C18 C19 H191 119.4 no C20 C19 H191 119.4 no C15 C20 C19 117.67(14) yes C15 C20 C24 120.83(13) yes C19 C20 C24 121.48(14) yes C16 C21 C22 111.03(15) yes C16 C21 C23 112.86(14) yes C22 C21 C23 109.65(15) yes C16 C21 H211 107.9 no C22 C21 H211 108.7 no C23 C21 H211 106.5 no C21 C22 H221 108.0 no C21 C22 H222 106.8 no H221 C22 H222 107.7 no C21 C22 H223 110.7 no H221 C22 H223 110.6 no H222 C22 H223 112.8 no C21 C23 H231 108.0 no C21 C23 H232 106.8 no H231 C23 H232 112.0 no C21 C23 H233 107.1 no H231 C23 H233 109.9 no H232 C23 H233 112.7 no C20 C24 C25 110.67(14) yes C20 C24 C26 112.70(13) yes C25 C24 C26 110.26(14) yes C20 C24 H241 108.7 no C25 C24 H241 107.8 no C26 C24 H241 106.5 no C24 C25 H251 109.1 no C24 C25 H252 110.2 no H251 C25 H252 108.5 no C24 C25 H253 110.5 no H251 C25 H253 109.6 no H252 C25 H253 109.0 no C24 C26 H261 109.8 no C24 C26 H262 109.3 no H261 C26 H262 107.8 no C24 C26 H263 109.7 no H261 C26 H263 109.9 no H262 C26 H263 110.3 no N3 C27 C28 108.98(12) yes N3 C27 H271 123.1 no C28 C27 H271 127.9 no N4 C28 C27 108.74(12) yes N4 C28 H281 123.7 no C27 C28 H281 127.5 no N3 C29 C30 118.92(13) yes N3 C29 C34 119.10(13) yes C30 C29 C34 121.98(14) yes C29 C30 C31 117.67(15) yes C29 C30 C35 121.82(13) yes C31 C30 C35 120.46(15) yes C30 C31 C32 121.31(17) yes C30 C31 H311 119.6 no C32 C31 H311 119.0 no C31 C32 C33 120.06(15) yes C31 C32 H321 119.7 no C33 C32 H321 120.2 no C32 C33 C34 121.19(17) yes C32 C33 H331 119.2 no C34 C33 H331 119.6 no C29 C34 C33 117.77(15) yes C29 C34 C38 121.94(13) yes C33 C34 C38 120.29(15) yes C30 C35 C36 110.07(16) yes C30 C35 C37 112.72(15) yes C36 C35 C37 111.19(15) yes C30 C35 H351 108.2 no C36 C35 H351 108.6 no C37 C35 H351 105.8 no C35 C36 H361 109.1 no C35 C36 H362 109.9 no H361 C36 H362 110.4 no C35 C36 H363 108.8 no H361 C36 H363 110.2 no H362 C36 H363 108.4 no C35 C37 H371 110.7 no C35 C37 H372 109.8 no H371 C37 H372 108.1 no C35 C37 H373 109.0 no H371 C37 H373 109.7 no H372 C37 H373 109.6 no C34 C38 C39 113.21(15) yes C34 C38 C40 110.78(14) yes C39 C38 C40 109.64(14) yes C34 C38 H381 108.0 no C39 C38 H381 107.0 no C40 C38 H381 108.0 no C38 C39 H391 110.2 no C38 C39 H392 108.4 no H391 C39 H392 109.4 no C38 C39 H393 110.5 no H391 C39 H393 107.8 no H392 C39 H393 110.6 no C38 C40 H401 109.7 no C38 C40 H402 108.1 no H401 C40 H402 109.7 no C38 C40 H403 109.2 no H401 C40 H403 108.8 no H402 C40 H403 111.4 no N4 C41 C42 118.38(12) yes N4 C41 C46 119.78(12) yes C42 C41 C46 121.83(12) yes C41 C42 C43 117.85(13) yes C41 C42 C47 121.23(13) yes C43 C42 C47 120.88(13) yes C42 C43 C44 121.06(14) yes C42 C43 H431 118.9 no C44 C43 H431 120.0 no C43 C44 C45 120.39(14) yes C43 C44 H441 119.5 no C45 C44 H441 120.1 no C44 C45 C46 120.93(14) yes C44 C45 H451 119.8 no C46 C45 H451 119.2 no C41 C46 C45 117.92(13) yes C41 C46 C50 120.82(12) yes C45 C46 C50 121.22(13) yes C42 C47 C48 113.10(16) yes C42 C47 C49 110.33(14) yes C48 C47 C49 110.16(16) yes C42 C47 H471 107.5 no C48 C47 H471 108.1 no C49 C47 H471 107.4 no C47 C48 H481 110.0 no C47 C48 H482 108.9 no H481 C48 H482 111.1 no C47 C48 H483 105.5 no H481 C48 H483 109.1 no H482 C48 H483 112.2 no C47 C49 H491 110.0 no C47 C49 H492 109.4 no H491 C49 H492 108.8 no C47 C49 H493 109.8 no H491 C49 H493 109.0 no H492 C49 H493 110.0 no C46 C50 C51 110.00(13) yes C46 C50 C52 113.25(12) yes C51 C50 C52 110.29(13) yes C46 C50 H501 107.7 no C51 C50 H501 107.6 no C52 C50 H501 107.8 no C50 C51 H513 111.0 no C50 C51 H512 108.8 no H513 C51 H512 108.5 no C50 C51 H511 110.0 no H513 C51 H511 109.4 no H512 C51 H511 109.1 no C50 C52 H521 110.0 no C50 C52 H522 109.7 no H521 C52 H522 109.5 no C50 C52 H523 110.3 no H521 C52 H523 108.0 no H522 C52 H523 109.3 no C12 C140 H1401 110.7 no C12 C140 H1402 111.4 no H1401 C140 H1402 109.9 no C12 C140 H1403 109.9 no H1401 C140 H1403 107.1 no H1402 C140 H1403 107.7 no C12 C141 H1413 107.9 no C12 C141 H1412 109.0 no H1413 C141 H1412 108.9 no C12 C141 H1411 107.8 no H1413 C141 H1411 110.8 no H1412 C141 H1411 112.3 no C12 C130 H1301 108.8 no C12 C130 H1302 109.2 no H1301 C130 H1302 108.2 no C12 C130 H1303 109.4 no H1301 C130 H1303 110.0 no H1302 C130 H1303 111.1 no C12 C131 H1311 110.2 no C12 C131 H1312 110.0 no H1311 C131 H1312 108.6 no C12 C131 H1313 112.9 no H1311 C131 H1313 107.7 no H1312 C131 H1313 107.3 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cd1 B1 2.2048(16) yes Cd1 B2 2.2068(15) yes B1 N1 1.4323(19) yes B1 N2 1.4402(19) yes B2 N3 1.4334(18) yes B2 N4 1.4400(19) yes N1 C1 1.3954(19) yes N1 C3 1.4322(17) yes N2 C2 1.3991(18) yes N2 C15 1.4301(18) yes N3 C27 1.3992(18) yes N3 C29 1.4356(18) yes N4 C28 1.3961(18) yes N4 C41 1.4338(17) yes C1 C2 1.347(2) yes C1 H11 0.954 no C2 H21 0.955 no C3 C4 1.405(2) yes C3 C8 1.406(2) yes C4 C5 1.393(2) yes C4 C9 1.523(2) yes C5 C6 1.384(2) yes C5 H51 0.948 no C6 C7 1.378(2) yes C6 H61 0.963 no C7 C8 1.395(2) yes C7 H71 0.964 no C8 C12 1.522(2) yes C9 C10 1.500(3) yes C9 C11 1.504(3) yes C9 H91 0.994 no C10 H101 0.950 no C10 H102 0.950 no C10 H103 0.950 no C11 H111 0.979 no C11 H112 0.979 no C11 H113 0.975 no C12 C140 1.563(4) yes C12 C130 1.489(4) yes C12 H122 1.002 no C12 C141 1.503(5) yes C12 C131 1.586(5) yes C12 H121 1.000 no C15 C16 1.397(2) yes C15 C20 1.410(2) yes C16 C17 1.398(2) yes C16 C21 1.522(2) yes C17 C18 1.385(2) yes C17 H171 0.961 no C18 C19 1.383(2) yes C18 H181 0.947 no C19 C20 1.394(2) yes C19 H191 0.959 no C20 C24 1.517(2) yes C21 C22 1.517(3) yes C21 C23 1.534(2) yes C21 H211 0.980 no C22 H221 0.966 no C22 H222 0.981 no C22 H223 0.973 no C23 H231 0.984 no C23 H232 1.001 no C23 H233 0.975 no C24 C25 1.527(3) yes C24 C26 1.535(2) yes C24 H241 1.004 no C25 H251 0.976 no C25 H252 0.983 no C25 H253 0.983 no C26 H261 0.968 no C26 H262 0.974 no C26 H263 0.983 no C27 C28 1.347(2) yes C27 H271 0.961 no C28 H281 0.957 no C29 C30 1.398(2) yes C29 C34 1.404(2) yes C30 C31 1.400(2) yes C30 C35 1.518(2) yes C31 C32 1.376(3) yes C31 H311 0.950 no C32 C33 1.380(3) yes C32 H321 0.963 no C33 C34 1.396(2) yes C33 H331 0.963 no C34 C38 1.523(2) yes C35 C36 1.527(3) yes C35 C37 1.525(3) yes C35 H351 0.991 no C36 H361 0.979 no C36 H362 0.990 no C36 H363 0.980 no C37 H371 0.962 no C37 H372 0.975 no C37 H373 0.966 no C38 C39 1.531(2) yes C38 C40 1.530(3) yes C38 H381 0.981 no C39 H391 0.974 no C39 H392 0.982 no C39 H393 0.981 no C40 H401 0.960 no C40 H402 0.979 no C40 H403 0.976 no C41 C42 1.406(2) yes C41 C46 1.4040(19) yes C42 C43 1.397(2) yes C42 C47 1.518(2) yes C43 C44 1.378(2) yes C43 H431 0.950 no C44 C45 1.385(2) yes C44 H441 0.955 no C45 C46 1.396(2) yes C45 H451 0.971 no C46 C50 1.522(2) yes C47 C48 1.525(3) yes C47 C49 1.536(3) yes C47 H471 0.975 no C48 H481 0.971 no C48 H482 0.971 no C48 H483 0.987 no C49 H491 0.970 no C49 H492 0.974 no C49 H493 0.982 no C50 C51 1.530(2) yes C50 C52 1.529(2) yes C50 H501 0.990 no C51 H513 0.959 no C51 H512 0.973 no C51 H511 0.976 no C52 H521 0.977 no C52 H522 0.962 no C52 H523 0.969 no C140 H1401 0.959 no C140 H1402 0.969 no C140 H1403 0.954 no C141 H1413 0.969 no C141 H1412 0.973 no C141 H1411 0.977 no C130 H1301 0.976 no C130 H1302 0.976 no C130 H1303 0.982 no C131 H1311 0.968 no C131 H1312 0.974 no C131 H1313 0.964 no