#------------------------------------------------------------------------------ #$Date: 2013-03-19 10:03:38 +0200 (Tue, 19 Mar 2013) $ #$Revision: 76455 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/88/4118889.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_4118889 loop_ _publ_author_name 'Mitsuaki Suzuki' 'Zdenek Slanina' 'Naomi Mizorogi' 'Xing Lu' 'Shigeru Nagase' 'Marilyn M. Olmstead' 'Alan L. Balch' 'Takeshi Akasaka' _publ_section_title ; Single-Crystal X-ray Diffraction Study of Three Yb@C82 Isomers Cocrystallized with NiII(octaethylporphyrin) ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 18772 _journal_page_last 18778 _journal_volume 134 _journal_year 2012 _chemical_formula_moiety 'Yb C82, Ni N4 C36 H44, 2.0(C6 H6)' _chemical_formula_sum 'C130 H56 N4 Ni Yb' _chemical_formula_weight 1905.54 _chemical_name_common Yb@C2(5)-C82/NiOEP/2benzene _chemical_name_systematic ; ? ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 94.270(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 25.335(3) _cell_length_b 15.045(2) _cell_length_c 19.813(3) _cell_measurement_reflns_used 9795 _cell_measurement_temperature 90 _cell_measurement_theta_max 31.08 _cell_measurement_theta_min 4.36 _cell_volume 7531.1(18) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 90 _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_sigmaI/netI 0.0224 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 47691 _diffrn_reflns_theta_full 29.13 _diffrn_reflns_theta_max 29.13 _diffrn_reflns_theta_min 4.32 _exptl_absorpt_coefficient_mu 1.555 _exptl_absorpt_correction_T_max 0.8857 _exptl_absorpt_correction_T_min 0.6527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick 1996)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.681 _exptl_crystal_description block _exptl_crystal_F_000 3848 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.108 _refine_diff_density_min -1.170 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 996 _refine_ls_number_reflns 10460 _refine_ls_number_restraints 835 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0795 _refine_ls_R_factor_gt 0.0690 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+29.9501P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1894 _refine_ls_wR_factor_ref 0.2002 _reflns_number_gt 8915 _reflns_number_total 10460 _reflns_threshold_expression >2sigma(I) _journal_paper_doi 10.1021/ja308706d _iucr_refine_instructions_details ; TITL Yb@C2(5)-C82/NiOEP/2benzene CELL 0.71073 25.3352 15.0452 19.8132 90.0000 94.2700 90.0000 ZERR 4.0 0.0034 0.0020 0.0026 0.0000 0.0020 0.0000 LATT 7 SYMM -X, +Y, -Z REM SPGR C2/m monoclinic SFAC C H N Ni Yb UNIT 520 224 16 4 4 SIZE 0.30 0.23 0.08 TEMP -183.0 L.S. 12 FMAP 2 PLAN -25 CONF BOND $H SIMU 0.01 c1 > c82 SIMU $Yb DFIX 1.38 0.01 c1 c2 DFIX 1.38 0.01 c2 c3 c1 c10 DFIX 1.45 0.01 c3 c4 c10 c11 DFIX 1.45 0.01 c4 c18 c11 c29 DFIX 1.38 0.01 c5 c6 c12 c13 DFIX 1.38 0.01 c1 c6 c2 c13 DFIX 1.45 0.01 c3 c16 c10 c9 DFIX 1.45 0.01 c9 c28 c16 c17 DFIX 1.38 0.01 c18 c19 c29 c30 DFIX 1.45 0.01 c21 c22 c32 c33 DFIX 1.45 0.01 c22 c44 c33 c55 DFIX 1.45 0.01 c23 c24 c34 c35 DFIX 1.45 0.01 c43 c44 c54 c55 DFIX 1.38 0.01 c44 c45 c55 c56 DFIX 1.45 0.01 c63 c64 c71 c72 DFIX 1.45 0.01 c68 c80 c76 c77 DFIX 1.45 0.01 c77 c82 c80 c79 SADI 0.01 c4 c5 c11 c12 SADI 0.01 c5 c21 c12 c32 SADI 0.01 c6 c7 c13 c14 SADI 0.01 c7 c8 c14 c15 SADI 0.01 c7 c23 c14 c34 SADI 0.01 c8 c9 c15 c16 SADI 0.01 c8 c25 c15 c36 SADI 0.01 c17 c18 c28 c29 SADI 0.01 c17 c38 c28 c27 SADI 0.01 c19 c20 c30 c31 SADI 0.01 c19 c40 c30 c51 SADI 0.01 c20 c21 c31 c32 SADI 0.01 c20 c43 c31 c54 SADI 0.01 c22 c23 c33 c34 SADI 0.01 c24 c25 c35 c36 SADI 0.01 c24 c46 c35 c57 SADI 0.01 c25 c26 c36 c37 SADI 0.01 c26 c27 c37 c38 SADI 0.01 c26 c48 c37 c59 SADI 0.01 c27 c50 c38 c39 SADI 0.01 c39 c40 c50 c51 SADI 0.01 c39 c60 c50 c49 SADI 0.01 c40 c41 c51 c52 SADI 0.01 c41 c42 c52 c53 SADI 0.01 c41 c62 c52 c70 SADI 0.01 c42 c43 c53 c54 SADI 0.01 c42 c64 c53 c72 SADI 0.01 c45 c46 c56 c57 SADI 0.01 c45 c65 c56 c73 SADI 0.01 c46 c47 c57 c58 SADI 0.01 c47 c48 c58 c59 SADI 0.01 c47 c67 c58 c75 SADI 0.01 c48 c49 c59 c60 SADI 0.01 c49 c69 c60 c61 SADI 0.01 c61 c62 c69 c70 SADI 0.01 c61 c76 c69 c68 SADI 0.01 c62 c63 c70 c71 SADI 0.01 c63 c78 c71 c81 SADI 0.01 c64 c65 c72 c73 SADI 0.01 c65 c66 c73 c74 SADI 0.01 c66 c67 c74 c75 SADI 0.01 c66 c79 c74 c82 SADI 0.01 c67 c68 c75 c76 SADI 0.01 c77 c78 c80 c81 SADI 0.01 c78 c79 c81 c82 WGHT 0.110100 29.950096 FVAR 0.05618 PART -2 acta YB1 5 0.172696 0.106841 0.208308 10.18000 0.02775 0.01809 = 0.02754 0.00029 0.00471 0.00682 PART -3 YB2 5 0.252440 0.029799 0.133844 10.15000 0.07067 0.13161 = 0.09886 0.05553 0.06090 0.01706 PART -5 YB3 5 0.170046 0.088893 0.218443 10.12000 0.07820 0.05890 = 0.18615 -0.04133 0.06047 0.01203 PART -4 YB4 5 0.216629 0.028178 0.099385 10.03000 0.06322 PART 4 YB5 5 0.220922 0.000000 0.098255 10.02000 0.01717 PART -1 C1 1 0.270896 -0.221754 0.148512 10.50000 0.10279 0.05554 = 0.07410 -0.01826 0.02256 0.02360 C2 1 0.217070 -0.251908 0.153123 10.50000 0.08618 0.05067 = 0.08161 -0.02659 0.01006 0.01058 C3 1 0.184475 -0.238068 0.095248 10.50000 0.08161 0.04360 = 0.06666 -0.02340 0.01830 -0.00737 C4 1 0.199554 -0.181033 0.038826 10.50000 0.10257 0.06969 = 0.06811 -0.03885 0.03240 -0.01631 C5 1 0.252453 -0.141716 0.037072 10.50000 0.10085 0.08591 = 0.06876 -0.03309 0.04310 -0.00182 C6 1 0.286387 -0.173562 0.091588 10.50000 0.08669 0.07520 = 0.08227 -0.01842 0.05453 0.01648 C7 1 0.329837 -0.111706 0.097875 10.50000 0.07195 0.09858 = 0.11104 -0.01499 0.05273 0.02132 C8 1 0.357072 -0.097532 0.164004 10.50000 0.04645 0.08912 = 0.11545 -0.00660 0.03123 0.02617 C9 1 0.342176 -0.155008 0.212963 10.50000 0.04680 0.07015 = 0.11477 0.00555 0.01727 0.03431 C10 1 0.298780 -0.217236 0.210139 10.50000 0.07353 0.06207 = 0.10024 -0.00084 0.01189 0.03684 C11 1 0.273381 -0.221160 0.273363 10.50000 0.06367 0.04777 = 0.07638 0.01710 0.01247 0.03735 C12 1 0.217034 -0.241516 0.277084 10.50000 0.06587 0.04334 = 0.08207 0.02440 -0.00496 0.01622 C13 1 0.190154 -0.260397 0.213235 10.50000 0.09401 0.03976 = 0.08664 0.00170 -0.02061 0.00386 C14 1 0.134681 -0.247451 0.213885 10.50000 0.08436 0.03974 = 0.07470 0.01428 -0.00634 -0.02618 C15 1 0.101986 -0.224978 0.152615 10.50000 0.05785 0.04951 = 0.06085 0.00083 -0.00101 -0.02543 C16 1 0.126395 -0.221313 0.093003 10.50000 0.06618 0.03773 = 0.05472 -0.00974 0.00283 -0.01841 C17 1 0.111230 -0.152895 0.041378 10.50000 0.07382 0.05696 = 0.05038 -0.01685 -0.00810 -0.00809 C18 1 0.157672 -0.123360 0.007534 10.50000 0.09547 0.06736 = 0.04474 -0.02159 0.00597 -0.00408 C19 1 0.158712 -0.033679 -0.015237 10.50000 0.10481 0.07358 = 0.02250 -0.01077 0.00113 -0.00119 C20 1 0.209668 -0.010388 -0.020436 10.50000 0.11950 0.06761 = 0.03673 -0.01150 0.03077 -0.00101 C21 1 0.255739 -0.060145 0.003181 10.50000 0.10141 0.07808 = 0.04433 -0.01685 0.04359 0.00228 C22 1 0.297173 0.002271 0.025251 10.50000 0.08898 0.11419 = 0.06954 -0.00333 0.05697 -0.00339 C23 1 0.332896 -0.025361 0.071559 10.50000 0.06331 0.09988 = 0.09254 -0.01005 0.05475 0.00675 C24 1 0.351814 0.043179 0.119804 10.50000 0.04038 0.09182 = 0.10643 -0.00736 0.04264 -0.00957 C25 1 0.370830 -0.008485 0.179088 10.50000 0.03844 0.09166 = 0.11978 -0.00398 0.02408 0.01421 C26 1 0.368038 0.024759 0.239819 10.50000 0.02812 0.09127 = 0.10576 0.00360 0.00540 -0.00341 C27 1 0.355546 -0.033129 0.295037 10.50000 0.04282 0.08976 = 0.10136 0.01076 -0.02031 0.01097 C28 1 0.342191 -0.119310 0.280186 10.50000 0.04890 0.08137 = 0.10728 0.01990 -0.00183 0.03415 C29 1 0.300225 -0.157012 0.317732 10.50000 0.05418 0.06887 = 0.09330 0.02888 -0.01131 0.03137 C30 1 0.273558 -0.110494 0.366011 10.50000 0.06349 0.05824 = 0.05625 0.01523 -0.02149 0.01582 C31 1 0.222639 -0.135960 0.372428 10.50000 0.06972 0.06938 = 0.04421 0.02918 -0.00102 0.01224 C32 1 0.194960 -0.199404 0.330022 10.50000 0.07519 0.06422 = 0.06180 0.03863 -0.00518 -0.00309 C33 1 0.138825 -0.176186 0.319433 10.50000 0.06659 0.07852 = 0.06346 0.02543 0.02895 -0.01501 C34 1 0.110438 -0.200083 0.264537 10.50000 0.06195 0.06073 = 0.08120 0.02142 0.00723 -0.02614 C35 1 0.068507 -0.142613 0.234414 10.50000 0.04998 0.05946 = 0.08129 -0.00602 0.00906 -0.02629 C36 1 0.063317 -0.159334 0.161705 10.50000 0.04181 0.06483 = 0.06845 -0.01463 -0.00272 -0.02256 C37 1 0.047011 -0.098922 0.117494 10.50000 0.03537 0.07062 = 0.06981 -0.01320 -0.00429 -0.01254 C38 1 0.071431 -0.093751 0.053520 10.50000 0.05800 0.06234 = 0.05471 -0.01483 -0.02186 -0.00501 C39 1 0.074445 0.003268 0.033775 10.50000 0.06940 0.07336 = 0.06081 0.00095 -0.03565 0.00428 C40 1 0.117437 0.028706 -0.000316 10.50000 0.09041 0.07041 = 0.03365 0.00467 -0.02714 0.00038 C41 1 0.134171 0.120412 0.011333 10.50000 0.09486 0.06073 = 0.03038 0.01446 -0.01439 0.01571 C42 1 0.188000 0.147493 0.009446 10.50000 0.10981 0.04685 = 0.02436 0.01754 0.01146 -0.00808 C43 1 0.223782 0.086019 -0.008094 10.50000 0.11551 0.05484 = 0.02995 0.01063 0.02980 -0.00193 C44 1 0.278630 0.093105 0.024361 10.50000 0.09472 0.08164 = 0.05901 0.00894 0.05438 -0.01451 C45 1 0.289468 0.155451 0.077028 10.50000 0.07811 0.06947 = 0.06881 0.02078 0.03161 -0.02172 C46 1 0.330164 0.126314 0.127604 10.50000 0.05362 0.08211 = 0.08034 0.00927 0.02866 -0.03345 C47 1 0.328040 0.160365 0.194935 10.50000 0.04904 0.06456 = 0.09535 -0.01244 0.01906 -0.04359 C48 1 0.348801 0.110592 0.248687 10.50000 0.03469 0.09199 = 0.08359 -0.00970 0.00435 -0.03068 C49 1 0.327446 0.104821 0.315888 10.50000 0.04958 0.07851 = 0.07471 -0.00939 -0.03038 -0.01459 C50 1 0.326738 0.019120 0.345935 10.50000 0.05811 0.08657 = 0.07253 0.00109 -0.03587 0.00089 C51 1 0.286839 -0.018132 0.380387 10.50000 0.07030 0.07412 = 0.04643 0.00518 -0.02780 0.01136 C52 1 0.244686 0.039688 0.396666 10.50000 0.08208 0.08153 = 0.02655 -0.00283 -0.00696 0.00933 C53 1 0.191613 0.011944 0.397639 10.50000 0.08250 0.07768 = 0.04188 -0.00556 0.01323 0.01385 C54 1 0.177834 -0.074485 0.387866 10.50000 0.08164 0.07344 = 0.03855 0.01306 0.01960 0.00300 C55 1 0.128272 -0.093699 0.350281 10.50000 0.07140 0.08770 = 0.05564 0.02184 0.02346 -0.01970 C56 1 0.094780 -0.029596 0.318168 10.50000 0.04788 0.06896 = 0.05483 0.00023 0.03540 -0.01540 C57 1 0.064224 -0.058041 0.258899 10.50000 0.04499 0.05753 = 0.06782 -0.00774 0.03113 -0.01847 C58 1 0.045238 0.006074 0.208120 10.50000 0.03359 0.08457 = 0.07228 -0.00182 0.02234 0.00213 C59 1 0.036824 -0.013407 0.140821 10.50000 0.02655 0.07343 = 0.07675 0.00027 -0.00285 -0.00652 C60 1 0.051525 0.048273 0.088003 10.50000 0.04043 0.07431 = 0.06693 0.00734 -0.02247 0.01014 C61 1 0.068936 0.134599 0.103110 10.50000 0.05193 0.06723 = 0.06690 0.02075 -0.00969 0.01733 C62 1 0.107899 0.170294 0.062004 10.50000 0.08170 0.05780 = 0.06385 0.02817 -0.01046 0.01298 C63 1 0.148349 0.231079 0.091185 10.50000 0.10430 0.05146 = 0.06634 0.02452 -0.00242 0.01011 C64 1 0.199195 0.216989 0.061177 10.50000 0.12463 0.04117 = 0.04982 0.01774 0.01107 -0.01328 C65 1 0.247734 0.215824 0.091176 10.50000 0.10518 0.04934 = 0.07185 0.02695 0.02386 -0.01708 C66 1 0.248715 0.255409 0.161985 10.50000 0.08676 0.03589 = 0.09334 -0.00455 0.02504 -0.02598 C67 1 0.285221 0.221481 0.211030 10.50000 0.08843 0.05393 = 0.08160 -0.01427 0.02034 -0.05422 C68 1 0.264033 0.224062 0.276197 10.50000 0.07827 0.04324 = 0.05599 -0.01451 0.00644 -0.03009 C69 1 0.285675 0.161755 0.329440 10.50000 0.06794 0.05864 = 0.06060 -0.02030 -0.01535 -0.01277 C70 1 0.246530 0.130072 0.371962 10.50000 0.07320 0.06870 = 0.03757 -0.01736 -0.00566 -0.00685 C71 1 0.192065 0.157965 0.358319 10.50000 0.08821 0.04618 = 0.03853 -0.01480 0.00291 0.00936 C72 1 0.157020 0.084184 0.369966 10.50000 0.06333 0.07599 = 0.04277 -0.01505 0.00922 0.02010 C73 1 0.113017 0.057422 0.333147 10.50000 0.07098 0.07624 = 0.04576 -0.00346 0.03078 0.00537 C74 1 0.090290 0.126033 0.283823 10.50000 0.06096 0.07584 = 0.04686 0.00215 0.02224 0.04082 C75 1 0.059359 0.098750 0.224928 10.50000 0.04045 0.05842 = 0.06071 0.00661 0.02180 0.02354 C76 1 0.069368 0.165204 0.174738 10.50000 0.05831 0.05660 = 0.06407 0.00422 0.00687 0.02497 C77 1 0.108706 0.228695 0.202202 10.50000 0.07740 0.04236 = 0.07469 -0.00203 0.00704 0.02858 C78 1 0.147919 0.260293 0.159611 10.50000 0.09611 0.03850 = 0.08607 0.01499 -0.00011 0.00910 C79 1 0.198391 0.275251 0.192419 10.50000 0.09617 0.02826 = 0.09173 0.00224 -0.00698 -0.00440 C80 1 0.209850 0.256396 0.264894 10.50000 0.10257 0.05209 = 0.08376 -0.01589 0.00933 -0.00889 C81 1 0.172541 0.219622 0.306947 10.50000 0.08534 0.05087 = 0.07195 -0.02452 0.01115 0.01065 C82 1 0.121668 0.207961 0.273476 10.50000 0.07613 0.05109 = 0.06129 -0.01526 0.00483 0.02940 PART 0 NI1 4 0.019677 0.000000 0.418133 10.50000 0.01378 0.01442 = 0.02204 0.00000 0.00145 0.00000 N1 3 -0.034899 0.000000 0.343097 10.50000 0.01755 0.01652 = 0.02494 0.00000 0.00103 0.00000 N2 3 0.020765 0.130682 0.416763 11.00000 0.01592 0.01711 = 0.02470 0.00006 0.00237 -0.00017 N3 3 0.076519 0.000000 0.490590 10.50000 0.01488 0.01631 = 0.02511 0.00000 0.00229 0.00000 C83 1 -0.094712 0.045175 0.254243 11.00000 0.01908 0.02440 = 0.02681 0.00069 -0.00161 0.00135 C84 1 -0.057915 0.072497 0.309648 11.00000 0.01699 0.02163 = 0.02423 0.00075 0.00144 0.00146 C85 1 -0.046927 0.159746 0.324966 11.00000 0.01927 0.01933 = 0.02813 0.00233 0.00167 0.00195 AFIX 43 H85 2 -0.066332 0.204271 0.299804 11.00000 -1.20000 AFIX 0 C86 1 -0.009295 0.186761 0.374843 11.00000 0.01851 0.01686 = 0.02850 0.00093 0.00359 0.00143 C87 1 0.004408 0.278840 0.387662 11.00000 0.02140 0.01638 = 0.03646 0.00038 0.00401 0.00087 C88 1 0.043113 0.278693 0.439071 11.00000 0.02015 0.01502 = 0.03595 -0.00138 0.00392 0.00032 C89 1 0.052784 0.186581 0.456540 11.00000 0.01676 0.01721 = 0.02873 -0.00150 0.00443 -0.00203 C90 1 0.090518 0.159726 0.505855 11.00000 0.01694 0.01857 = 0.02762 -0.00221 0.00231 -0.00264 AFIX 43 H90 2 0.109745 0.204306 0.531178 11.00000 -1.20000 AFIX 0 C91 1 0.102074 0.072420 0.520695 11.00000 0.01487 0.02047 = 0.02271 -0.00071 0.00206 -0.00182 C92 1 0.144010 0.045226 0.570009 11.00000 0.01546 0.02567 = 0.02287 -0.00141 0.00109 -0.00086 C93 1 -0.123851 0.107914 0.205771 11.00000 0.02492 0.02811 = 0.03303 0.00393 -0.00512 0.00267 AFIX 23 H93A 2 -0.139425 0.156237 0.231780 11.00000 -1.20000 H93B 2 -0.153280 0.075554 0.180954 11.00000 -1.20000 AFIX 0 C94 1 -0.088601 0.148712 0.154746 11.00000 0.03945 0.03522 = 0.03021 0.00573 -0.00266 0.00232 AFIX 137 H94A 2 -0.074167 0.101424 0.127515 11.00000 -1.50000 H94B 2 -0.059482 0.181235 0.178917 11.00000 -1.50000 H94C 2 -0.109527 0.189667 0.125053 11.00000 -1.50000 AFIX 0 C95 1 -0.019344 0.356187 0.348004 11.00000 0.02793 0.01944 = 0.04788 0.00383 -0.00359 0.00269 AFIX 23 H95A 2 -0.012322 0.411429 0.374303 11.00000 -1.20000 H95B 2 -0.058188 0.348159 0.341846 11.00000 -1.20000 AFIX 0 C96 1 0.002567 0.366525 0.278491 11.00000 0.03881 0.02968 = 0.05266 0.01609 -0.00061 -0.00072 AFIX 137 H96A 2 -0.004424 0.312199 0.252034 11.00000 -1.50000 H96B 2 0.040821 0.376939 0.284245 11.00000 -1.50000 H96C 2 -0.014670 0.417057 0.254690 11.00000 -1.50000 AFIX 0 C97 1 0.072675 0.356106 0.472122 11.00000 0.02585 0.01786 = 0.04699 -0.00403 -0.00095 -0.00164 AFIX 23 H97A 2 0.075790 0.347100 0.521755 11.00000 -1.20000 H97B 2 0.052068 0.411182 0.462604 11.00000 -1.20000 AFIX 0 C98 1 0.128195 0.367842 0.447389 11.00000 0.02970 0.02804 = 0.06036 0.00055 0.00340 -0.01164 AFIX 137 H98A 2 0.125312 0.379913 0.398649 11.00000 -1.50000 H98B 2 0.148748 0.313379 0.456362 11.00000 -1.50000 H98C 2 0.145998 0.417731 0.471353 11.00000 -1.50000 AFIX 0 C99 1 0.181769 0.107424 0.607589 11.00000 0.02051 0.02786 = 0.02766 -0.00372 -0.00130 -0.00308 AFIX 23 H99A 2 0.197386 0.077547 0.648893 11.00000 -1.20000 H99B 2 0.162166 0.160301 0.621837 11.00000 -1.20000 AFIX 0 C100 1 0.226261 0.137311 0.564495 11.00000 0.02391 0.04412 = 0.03837 -0.00736 0.00449 -0.01368 AFIX 137 H10A 2 0.211362 0.173273 0.526472 11.00000 -1.50000 H10B 2 0.243890 0.084982 0.547141 11.00000 -1.50000 H10C 2 0.252004 0.172805 0.592294 11.00000 -1.50000 AFIX 0 C101 1 0.139601 0.500000 0.267412 10.50000 0.03796 AFIX 43 H101 2 0.115151 0.500000 0.301512 10.50000 -1.20000 AFIX 0 C102 1 0.193316 0.500000 0.285819 10.50000 0.03666 AFIX 43 H102 2 0.205773 0.500000 0.332245 10.50000 -1.20000 AFIX 0 C103 1 0.228787 0.500000 0.235903 10.50000 0.04060 AFIX 43 H103 2 0.265760 0.500000 0.248151 10.50000 -1.20000 AFIX 0 C104 1 0.210706 0.500000 0.168509 10.50000 0.04869 AFIX 43 H104 2 0.235129 0.500000 0.134377 10.50000 -1.20000 AFIX 0 C105 1 0.156574 0.500000 0.150740 10.50000 0.05913 AFIX 43 H105 2 0.143996 0.500000 0.104357 10.50000 -1.20000 AFIX 0 C106 1 0.121074 0.500000 0.200254 10.50000 0.05419 AFIX 43 H106 2 0.084084 0.500000 0.188120 10.50000 -1.20000 PART -1 AFIX 66 C107 1 0.528882 0.122777 0.076379 10.50000 0.07718 AFIX 43 H107 2 0.548460 0.119516 0.119104 10.50000 -1.20000 AFIX 65 C108 1 0.474867 0.140184 0.072958 10.50000 0.05307 AFIX 43 H108 2 0.457528 0.148819 0.113345 10.50000 -1.20000 AFIX 65 C109 1 0.446221 0.144956 0.010445 10.50000 0.05825 AFIX 43 H109 2 0.409305 0.156853 0.008107 10.50000 -1.20000 AFIX 65 C110 1 0.471590 0.132322 -0.048648 10.50000 0.07170 AFIX 43 H110 2 0.452012 0.135583 -0.091372 10.50000 -1.20000 AFIX 65 C111 1 0.525605 0.114915 -0.045228 10.50000 0.07159 AFIX 43 H111 2 0.542943 0.106280 -0.085615 10.50000 -1.20000 AFIX 65 C112 1 0.554251 0.110142 0.017285 10.50000 0.07201 AFIX 43 H112 2 0.591168 0.098246 0.019622 10.50000 -1.20000 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM Yb@C2(5)-C82/NiOEP/2benzene REM R1 = 0.0690 for 8915 Fo > 4sig(Fo) and 0.0795 for all 10460 data REM 996 parameters refined using 835 restraints END WGHT 0.1089 30.2644 REM Highest difference peak 1.108, deepest hole -1.170, 1-sigma level 0.098 Q1 1 0.3023 0.2092 0.1564 11.00000 0.05 1.11 Q2 1 0.2001 0.0000 0.0871 10.50000 0.05 1.10 Q3 1 0.1665 0.0000 0.3678 10.50000 0.05 0.95 Q4 1 0.1993 0.1293 0.1829 11.00000 0.05 0.88 Q5 1 0.2307 0.1994 0.0590 11.00000 0.05 0.87 Q6 1 0.1438 0.0589 0.1871 11.00000 0.05 0.87 Q7 1 0.4866 0.2032 0.0264 11.00000 0.05 0.87 Q8 1 0.2595 0.2550 0.2035 11.00000 0.05 0.85 Q9 1 0.1709 0.2562 0.2565 11.00000 0.05 0.84 Q10 1 0.1589 0.4640 0.1504 11.00000 0.05 0.79 Q11 1 0.2254 0.0000 0.3906 10.50000 0.05 0.77 Q12 1 0.1213 0.1369 0.3089 11.00000 0.05 0.77 Q13 1 0.2212 0.2262 0.3097 11.00000 0.05 0.76 Q14 1 0.2464 0.0675 0.1612 11.00000 0.05 0.75 Q15 1 0.1223 0.4666 0.2002 11.00000 0.05 0.74 Q16 1 0.2705 0.0000 0.1737 10.50000 0.05 0.73 Q17 1 0.1683 0.2712 0.2156 11.00000 0.05 0.72 Q18 1 0.1486 0.1341 0.3421 11.00000 0.05 0.68 Q19 1 0.1940 0.0794 -0.0110 11.00000 0.05 0.67 Q20 1 0.1011 -0.0948 0.0296 11.00000 0.05 0.65 Q21 1 0.0845 0.0770 0.2881 11.00000 0.05 0.62 Q22 1 0.3064 0.1043 0.0562 11.00000 0.05 0.61 Q23 1 0.1848 0.1094 0.1515 11.00000 0.05 0.61 Q24 1 0.2136 0.4669 0.1677 11.00000 0.05 0.60 Q25 1 0.2197 0.0690 0.1217 11.00000 0.05 0.57 ; _[local]_cod_data_source_file ja308706d_si_003.cif _[local]_cod_data_source_block yb82ii _[local]_cod_cif_authors_sg_H-M 'C 2/m' _cod_original_cell_volume 7531.3(17) _cod_database_code 4118889 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.17270(5) 0.10684(9) 0.20831(5) 0.02433(19) Uani 0.18 1 d PU A -2 Yb2 Yb 0.25244(7) 0.02980(14) 0.13384(10) 0.0977(9) Uani 0.15 1 d PU B -3 Yb3 Yb 0.17005(16) 0.0889(3) 0.2184(3) 0.1052(17) Uani 0.12 1 d PU C -5 Yb4 Yb 0.2166(4) 0.0282(6) 0.0994(5) 0.0632(18) Uiso 0.03 1 d PU D -4 Yb5 Yb 0.22092(19) 0.0000 0.0983(2) 0.0172(8) Uiso 0.02 1 d PU E 4 C1 C 0.2709(4) -0.2218(7) 0.1485(5) 0.077(2) Uani 0.50 1 d PDU F -1 C2 C 0.2171(4) -0.2519(7) 0.1531(5) 0.073(2) Uani 0.50 1 d PDU F -1 C3 C 0.1845(4) -0.2381(6) 0.0952(5) 0.063(2) Uani 0.50 1 d PDU F -1 C4 C 0.1996(5) -0.1810(8) 0.0388(6) 0.079(3) Uani 0.50 1 d PDU F -1 C5 C 0.2525(5) -0.1417(8) 0.0371(5) 0.083(3) Uani 0.50 1 d PDU F -1 C6 C 0.2864(6) -0.1736(11) 0.0916(7) 0.079(3) Uani 0.50 1 d PDU F -1 C7 C 0.3298(6) -0.1117(10) 0.0979(7) 0.092(3) Uani 0.50 1 d PDU F -1 C8 C 0.3571(4) -0.0975(8) 0.1640(7) 0.082(3) Uani 0.50 1 d PDU F -1 C9 C 0.3422(5) -0.1550(10) 0.2130(8) 0.077(3) Uani 0.50 1 d PDU F -1 C10 C 0.2988(6) -0.2172(14) 0.2101(8) 0.078(3) Uani 0.50 1 d PDU F -1 C11 C 0.2734(6) -0.2212(16) 0.2734(10) 0.062(3) Uani 0.50 1 d PDU F -1 C12 C 0.2170(5) -0.2415(10) 0.2771(6) 0.064(3) Uani 0.50 1 d PDU F -1 C13 C 0.1902(5) -0.2604(9) 0.2132(6) 0.075(3) Uani 0.50 1 d PDU F -1 C14 C 0.1347(5) -0.2475(7) 0.2139(6) 0.067(2) Uani 0.50 1 d PDU F -1 C15 C 0.1020(4) -0.2250(6) 0.1526(5) 0.0563(18) Uani 0.50 1 d PDU F -1 C16 C 0.1264(4) -0.2213(7) 0.0930(6) 0.053(2) Uani 0.50 1 d PDU F -1 C17 C 0.1112(6) -0.1529(9) 0.0414(6) 0.061(3) Uani 0.50 1 d PDU F -1 C18 C 0.1577(6) -0.1234(7) 0.0075(7) 0.069(3) Uani 0.50 1 d PDU F -1 C19 C 0.1587(4) -0.0337(6) -0.0152(4) 0.067(2) Uani 0.50 1 d PDU F -1 C20 C 0.2097(4) -0.0104(10) -0.0204(4) 0.073(2) Uani 0.50 1 d PDU F -1 C21 C 0.2557(5) -0.0601(8) 0.0032(5) 0.073(2) Uani 0.50 1 d PDU F -1 C22 C 0.2972(4) 0.0023(10) 0.0253(4) 0.088(2) Uani 0.50 1 d PDU F -1 C23 C 0.3329(4) -0.0254(7) 0.0716(6) 0.083(3) Uani 0.50 1 d PDU F -1 C24 C 0.3518(4) 0.0432(7) 0.1198(7) 0.078(2) Uani 0.50 1 d PDU F -1 C25 C 0.3708(3) -0.0085(13) 0.1791(6) 0.082(2) Uani 0.50 1 d PDU F -1 C26 C 0.3680(3) 0.0248(7) 0.2398(6) 0.075(3) Uani 0.50 1 d PDU F -1 C27 C 0.3555(4) -0.0331(7) 0.2950(6) 0.079(3) Uani 0.50 1 d PDU F -1 C28 C 0.3422(5) -0.1193(9) 0.2802(8) 0.080(3) Uani 0.50 1 d PDU F -1 C29 C 0.3002(5) -0.1570(11) 0.3177(8) 0.073(3) Uani 0.50 1 d PDU F -1 C30 C 0.2736(4) -0.1105(6) 0.3660(5) 0.061(2) Uani 0.50 1 d PDU F -1 C31 C 0.2226(5) -0.1360(9) 0.3724(6) 0.061(2) Uani 0.50 1 d PDU F -1 C32 C 0.1950(4) -0.1994(8) 0.3300(6) 0.068(2) Uani 0.50 1 d PDU F -1 C33 C 0.1388(4) -0.1762(7) 0.3194(5) 0.068(2) Uani 0.50 1 d PDU F -1 C34 C 0.1104(6) -0.2001(12) 0.2645(8) 0.068(3) Uani 0.50 1 d PDU F -1 C35 C 0.0685(4) -0.1426(7) 0.2344(6) 0.063(2) Uani 0.50 1 d PDU F -1 C36 C 0.0633(7) -0.1593(12) 0.1617(7) 0.059(3) Uani 0.50 1 d PDU F -1 C37 C 0.0470(3) -0.0989(8) 0.1175(5) 0.0590(19) Uani 0.50 1 d PDU F -1 C38 C 0.0714(4) -0.0938(7) 0.0535(4) 0.0597(19) Uani 0.50 1 d PDU F -1 C39 C 0.0744(3) 0.0033(13) 0.0338(4) 0.0699(19) Uani 0.50 1 d PDU F -1 C40 C 0.1174(4) 0.0287(6) -0.0003(4) 0.066(2) Uani 0.50 1 d PDU F -1 C41 C 0.1342(5) 0.1204(7) 0.0113(6) 0.063(2) Uani 0.50 1 d PDU F -1 C42 C 0.1880(5) 0.1475(7) 0.0094(4) 0.060(2) Uani 0.50 1 d PDU F -1 C43 C 0.2238(4) 0.0860(6) -0.0081(4) 0.066(2) Uani 0.50 1 d PDU F -1 C44 C 0.2786(4) 0.0931(8) 0.0244(5) 0.076(2) Uani 0.50 1 d PDU F -1 C45 C 0.2895(6) 0.1555(10) 0.0770(7) 0.071(3) Uani 0.50 1 d PDU F -1 C46 C 0.3302(4) 0.1263(8) 0.1276(6) 0.071(2) Uani 0.50 1 d PDU F -1 C47 C 0.3280(5) 0.1604(10) 0.1949(6) 0.069(3) Uani 0.50 1 d PDU F -1 C48 C 0.3488(4) 0.1106(9) 0.2487(6) 0.070(2) Uani 0.50 1 d PDU F -1 C49 C 0.3274(4) 0.1048(8) 0.3159(6) 0.069(2) Uani 0.50 1 d PDU F -1 C50 C 0.3267(4) 0.0191(8) 0.3459(5) 0.074(3) Uani 0.50 1 d PDU F -1 C51 C 0.2868(4) -0.0181(6) 0.3804(4) 0.065(2) Uani 0.50 1 d PDU F -1 C52 C 0.2447(4) 0.0397(7) 0.3967(4) 0.064(2) Uani 0.50 1 d PDU F -1 C53 C 0.1916(4) 0.0119(9) 0.3976(4) 0.067(2) Uani 0.50 1 d PDU F -1 C54 C 0.1778(4) -0.0745(8) 0.3879(5) 0.064(2) Uani 0.50 1 d PDU F -1 C55 C 0.1283(4) -0.0937(7) 0.3503(5) 0.071(2) Uani 0.50 1 d PDU F -1 C56 C 0.0948(4) -0.0296(6) 0.3182(5) 0.056(2) Uani 0.50 1 d PDU F -1 C57 C 0.0642(3) -0.0580(6) 0.2589(5) 0.0554(18) Uani 0.50 1 d PDU F -1 C58 C 0.0452(3) 0.0061(13) 0.2081(4) 0.0626(19) Uani 0.50 1 d PDU F -1 C59 C 0.0368(3) -0.0134(8) 0.1408(4) 0.059(2) Uani 0.50 1 d PDU F -1 C60 C 0.0515(3) 0.0483(7) 0.0880(5) 0.062(2) Uani 0.50 1 d PDU F -1 C61 C 0.0689(4) 0.1346(7) 0.1031(5) 0.063(2) Uani 0.50 1 d PDU F -1 C62 C 0.1079(6) 0.1703(10) 0.0620(7) 0.069(3) Uani 0.50 1 d PDU F -1 C63 C 0.1483(6) 0.2311(9) 0.0912(6) 0.074(3) Uani 0.50 1 d PDU F -1 C64 C 0.1992(5) 0.2170(7) 0.0612(6) 0.072(2) Uani 0.50 1 d PDU F -1 C65 C 0.2477(5) 0.2158(6) 0.0912(5) 0.075(2) Uani 0.50 1 d PDU F -1 C66 C 0.2487(5) 0.2554(7) 0.1620(6) 0.071(2) Uani 0.50 1 d PDU F -1 C67 C 0.2852(6) 0.2215(11) 0.2110(7) 0.074(3) Uani 0.50 1 d PDU F -1 C68 C 0.2640(7) 0.2241(16) 0.2762(9) 0.059(3) Uani 0.50 1 d PDU F -1 C69 C 0.2857(5) 0.1618(10) 0.3294(7) 0.063(3) Uani 0.50 1 d PDU F -1 C70 C 0.2465(6) 0.1301(8) 0.3720(6) 0.060(2) Uani 0.50 1 d PDU F -1 C71 C 0.1921(5) 0.1580(6) 0.3583(5) 0.058(2) Uani 0.50 1 d PDU F -1 C72 C 0.1570(4) 0.0842(7) 0.3700(5) 0.060(2) Uani 0.50 1 d PDU F -1 C73 C 0.1130(5) 0.0574(8) 0.3331(5) 0.063(2) Uani 0.50 1 d PDU F -1 C74 C 0.0903(4) 0.1260(7) 0.2838(4) 0.060(2) Uani 0.50 1 d PDU F -1 C75 C 0.0594(4) 0.0987(7) 0.2249(5) 0.0523(18) Uani 0.50 1 d PDU F -1 C76 C 0.0694(7) 0.1652(11) 0.1747(7) 0.060(3) Uani 0.50 1 d PDU F -1 C77 C 0.1087(5) 0.2287(7) 0.2022(5) 0.065(2) Uani 0.50 1 d PDU F -1 C78 C 0.1479(5) 0.2603(6) 0.1596(6) 0.074(2) Uani 0.50 1 d PDU F -1 C79 C 0.1984(6) 0.2753(8) 0.1924(7) 0.073(3) Uani 0.50 1 d PDU F -1 C80 C 0.2099(7) 0.2564(13) 0.2649(7) 0.079(3) Uani 0.50 1 d PDU F -1 C81 C 0.1725(5) 0.2196(7) 0.3069(6) 0.069(2) Uani 0.50 1 d PDU F -1 C82 C 0.1217(6) 0.2080(11) 0.2735(6) 0.063(3) Uani 0.50 1 d PDU F -1 Ni1 Ni 0.019677(16) 0.0000 0.41813(2) 0.01674(13) Uani 1 2 d S . . N1 N -0.03490(12) 0.0000 0.34310(16) 0.0197(6) Uani 1 2 d S . . N2 N 0.02076(8) 0.13068(14) 0.41676(11) 0.0192(4) Uani 1 1 d . . . N3 N 0.07652(11) 0.0000 0.49059(15) 0.0187(5) Uani 1 2 d S . . C83 C -0.09471(10) 0.04517(18) 0.25424(14) 0.0236(5) Uani 1 1 d . . . C84 C -0.05791(9) 0.07250(17) 0.30965(13) 0.0210(5) Uani 1 1 d . . . C85 C -0.04693(10) 0.15975(17) 0.32497(13) 0.0222(5) Uani 1 1 d . . . H85 H -0.0663 0.2043 0.2998 0.027 Uiso 1 1 calc R . . C86 C -0.00929(9) 0.18676(17) 0.37484(13) 0.0212(5) Uani 1 1 d . . . C87 C 0.00441(10) 0.27884(17) 0.38766(15) 0.0247(5) Uani 1 1 d . . . C88 C 0.04311(10) 0.27869(17) 0.43907(14) 0.0236(5) Uani 1 1 d . . . C89 C 0.05278(9) 0.18658(17) 0.45654(13) 0.0208(5) Uani 1 1 d . . . C90 C 0.09052(9) 0.15973(17) 0.50586(13) 0.0210(5) Uani 1 1 d . . . H90 H 0.1097 0.2043 0.5312 0.025 Uiso 1 1 calc R . . C91 C 0.10207(9) 0.07242(17) 0.52070(12) 0.0193(4) Uani 1 1 d . . . C92 C 0.14401(9) 0.04523(17) 0.57001(13) 0.0213(5) Uani 1 1 d . . . C93 C -0.12385(11) 0.1079(2) 0.20577(15) 0.0290(6) Uani 1 1 d . . . H93A H -0.1394 0.1562 0.2318 0.035 Uiso 1 1 calc R . . H93B H -0.1533 0.0756 0.1810 0.035 Uiso 1 1 calc R . . C94 C -0.08860(13) 0.1487(2) 0.15475(16) 0.0352(6) Uani 1 1 d . . . H94A H -0.0742 0.1014 0.1275 0.053 Uiso 1 1 calc R . . H94B H -0.0595 0.1812 0.1789 0.053 Uiso 1 1 calc R . . H94C H -0.1095 0.1897 0.1251 0.053 Uiso 1 1 calc R . . C95 C -0.01934(12) 0.35619(19) 0.34800(17) 0.0321(6) Uani 1 1 d . . . H95A H -0.0123 0.4114 0.3743 0.038 Uiso 1 1 calc R . . H95B H -0.0582 0.3482 0.3418 0.038 Uiso 1 1 calc R . . C96 C 0.00257(14) 0.3665(2) 0.27849(19) 0.0406(7) Uani 1 1 d . . . H96A H -0.0044 0.3122 0.2520 0.061 Uiso 1 1 calc R . . H96B H 0.0408 0.3769 0.2842 0.061 Uiso 1 1 calc R . . H96C H -0.0147 0.4171 0.2547 0.061 Uiso 1 1 calc R . . C97 C 0.07268(11) 0.35611(18) 0.47212(17) 0.0304(6) Uani 1 1 d . . . H97A H 0.0758 0.3471 0.5218 0.036 Uiso 1 1 calc R . . H97B H 0.0521 0.4112 0.4626 0.036 Uiso 1 1 calc R . . C98 C 0.12819(13) 0.3678(2) 0.4474(2) 0.0394(7) Uani 1 1 d . . . H98A H 0.1253 0.3799 0.3986 0.059 Uiso 1 1 calc R . . H98B H 0.1487 0.3134 0.4564 0.059 Uiso 1 1 calc R . . H98C H 0.1460 0.4177 0.4714 0.059 Uiso 1 1 calc R . . C99 C 0.18177(10) 0.10742(19) 0.60759(14) 0.0255(5) Uani 1 1 d . . . H99A H 0.1974 0.0775 0.6489 0.031 Uiso 1 1 calc R . . H99B H 0.1622 0.1603 0.6218 0.031 Uiso 1 1 calc R . . C100 C 0.22626(12) 0.1373(2) 0.56449(17) 0.0354(7) Uani 1 1 d . . . H10A H 0.2114 0.1733 0.5265 0.053 Uiso 1 1 calc R . . H10B H 0.2439 0.0850 0.5471 0.053 Uiso 1 1 calc R . . H10C H 0.2520 0.1728 0.5923 0.053 Uiso 1 1 calc R . . C101 C 0.1396(2) 0.5000 0.2674(2) 0.0380(10) Uiso 1 2 d S . . H101 H 0.1152 0.5000 0.3015 0.046 Uiso 1 2 calc SR . . C102 C 0.19332(19) 0.5000 0.2858(2) 0.0367(9) Uiso 1 2 d S . . H102 H 0.2058 0.5000 0.3322 0.044 Uiso 1 2 calc SR . . C103 C 0.2288(2) 0.5000 0.2359(3) 0.0406(10) Uiso 1 2 d S . . H103 H 0.2658 0.5000 0.2482 0.049 Uiso 1 2 calc SR . . C104 C 0.2107(2) 0.5000 0.1685(3) 0.0487(12) Uiso 1 2 d S . . H104 H 0.2351 0.5000 0.1344 0.058 Uiso 1 2 calc SR . . C105 C 0.1566(3) 0.5000 0.1507(4) 0.0591(15) Uiso 1 2 d S . . H105 H 0.1440 0.5000 0.1044 0.071 Uiso 1 2 calc SR . . C106 C 0.1211(3) 0.5000 0.2003(3) 0.0542(14) Uiso 1 2 d S . . H106 H 0.0841 0.5000 0.1881 0.065 Uiso 1 2 calc SR . . C107 C 0.5289(3) 0.1228(6) 0.0764(3) 0.077(3) Uiso 0.50 1 d PG G -1 H107 H 0.5485 0.1195 0.1191 0.093 Uiso 0.50 1 calc PR G -1 C108 C 0.4749(3) 0.1402(5) 0.0730(2) 0.0531(19) Uiso 0.50 1 d PG G -1 H108 H 0.4575 0.1488 0.1133 0.064 Uiso 0.50 1 calc PR G -1 C109 C 0.4462(2) 0.1450(5) 0.0104(3) 0.058(2) Uiso 0.50 1 d PG G -1 H109 H 0.4093 0.1569 0.0081 0.070 Uiso 0.50 1 calc PR G -1 C110 C 0.4716(3) 0.1323(6) -0.0486(2) 0.072(3) Uiso 0.50 1 d PG G -1 H110 H 0.4520 0.1356 -0.0914 0.086 Uiso 0.50 1 calc PR G -1 C111 C 0.5256(3) 0.1149(6) -0.0452(3) 0.072(3) Uiso 0.50 1 d PG G -1 H111 H 0.5429 0.1063 -0.0856 0.086 Uiso 0.50 1 calc PR G -1 C112 C 0.5543(2) 0.1101(6) 0.0173(3) 0.072(3) Uiso 0.50 1 d PG G -1 H112 H 0.5912 0.0982 0.0196 0.086 Uiso 0.50 1 calc PR G -1 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 Yb1 0.0277(4) 0.0181(4) 0.0275(3) 0.0003(3) 0.0047(3) 0.0068(3) Yb2 0.0707(9) 0.132(2) 0.0989(12) 0.0555(12) 0.0609(10) 0.0171(10) Yb3 0.0782(19) 0.059(2) 0.186(4) -0.041(2) 0.060(2) 0.0120(14) C1 0.103(6) 0.056(5) 0.074(5) -0.018(4) 0.023(5) 0.024(5) C2 0.086(5) 0.051(4) 0.082(5) -0.027(4) 0.010(5) 0.011(4) C3 0.082(5) 0.044(4) 0.067(5) -0.023(4) 0.018(4) -0.007(4) C4 0.103(6) 0.070(6) 0.068(5) -0.039(5) 0.032(5) -0.016(5) C5 0.101(6) 0.086(5) 0.069(5) -0.033(4) 0.043(5) -0.002(5) C6 0.087(5) 0.075(6) 0.082(6) -0.018(5) 0.055(5) 0.016(5) C7 0.072(5) 0.099(6) 0.111(6) -0.015(6) 0.053(5) 0.021(5) C8 0.046(4) 0.089(5) 0.115(6) -0.007(5) 0.031(4) 0.026(4) C9 0.047(5) 0.070(5) 0.115(6) 0.006(5) 0.017(5) 0.034(5) C10 0.074(6) 0.062(5) 0.100(6) -0.001(5) 0.012(5) 0.037(5) C11 0.064(5) 0.048(5) 0.076(6) 0.017(5) 0.012(4) 0.037(4) C12 0.066(5) 0.043(5) 0.082(6) 0.024(4) -0.005(4) 0.016(4) C13 0.094(6) 0.040(5) 0.087(6) 0.002(5) -0.021(5) 0.004(4) C14 0.084(5) 0.040(4) 0.075(5) 0.014(4) -0.006(4) -0.026(4) C15 0.058(4) 0.050(4) 0.061(4) 0.001(3) -0.001(3) -0.025(3) C16 0.066(5) 0.038(4) 0.055(4) -0.010(3) 0.003(4) -0.018(4) C17 0.074(5) 0.057(5) 0.050(5) -0.017(4) -0.008(4) -0.008(4) C18 0.095(6) 0.067(5) 0.045(4) -0.022(4) 0.006(5) -0.004(5) C19 0.105(5) 0.074(4) 0.022(3) -0.011(3) 0.001(3) -0.001(4) C20 0.120(5) 0.068(6) 0.037(3) -0.012(4) 0.031(3) -0.001(5) C21 0.101(6) 0.078(5) 0.044(4) -0.017(4) 0.044(4) 0.002(5) C22 0.089(5) 0.114(5) 0.070(4) -0.003(7) 0.057(4) -0.003(7) C23 0.063(4) 0.100(6) 0.093(5) -0.010(5) 0.055(4) 0.007(4) C24 0.040(4) 0.092(5) 0.106(6) -0.007(5) 0.043(4) -0.010(4) C25 0.038(3) 0.092(6) 0.120(5) -0.004(6) 0.024(4) 0.014(5) C26 0.028(3) 0.091(6) 0.106(5) 0.004(4) 0.005(4) -0.003(3) C27 0.043(4) 0.090(5) 0.101(6) 0.011(4) -0.020(4) 0.011(4) C28 0.049(5) 0.081(5) 0.107(6) 0.020(5) -0.002(5) 0.034(4) C29 0.054(5) 0.069(5) 0.093(6) 0.029(5) -0.011(5) 0.031(5) C30 0.063(5) 0.058(4) 0.056(4) 0.015(4) -0.021(4) 0.016(4) C31 0.070(5) 0.069(5) 0.044(4) 0.029(4) -0.001(5) 0.012(5) C32 0.075(5) 0.064(5) 0.062(5) 0.039(4) -0.005(4) -0.003(4) C33 0.067(4) 0.079(5) 0.063(4) 0.025(4) 0.029(4) -0.015(4) C34 0.062(5) 0.061(5) 0.081(6) 0.021(5) 0.007(4) -0.026(4) C35 0.050(4) 0.059(5) 0.081(5) -0.006(4) 0.009(4) -0.026(4) C36 0.042(4) 0.065(5) 0.068(5) -0.015(5) -0.003(4) -0.023(4) C37 0.035(3) 0.071(5) 0.070(5) -0.013(4) -0.004(3) -0.013(4) C38 0.058(4) 0.062(4) 0.055(4) -0.015(4) -0.022(3) -0.005(4) C39 0.069(4) 0.073(4) 0.061(3) 0.001(6) -0.036(3) 0.004(6) C40 0.090(5) 0.070(5) 0.034(3) 0.005(3) -0.027(3) 0.000(4) C41 0.095(6) 0.061(4) 0.030(4) 0.014(3) -0.014(4) 0.016(5) C42 0.110(6) 0.047(4) 0.024(3) 0.018(3) 0.011(4) -0.008(4) C43 0.116(6) 0.055(4) 0.030(3) 0.011(3) 0.030(4) -0.002(4) C44 0.095(5) 0.082(5) 0.059(4) 0.009(4) 0.054(4) -0.015(5) C45 0.078(5) 0.069(5) 0.069(5) 0.021(4) 0.032(5) -0.022(5) C46 0.054(4) 0.082(5) 0.080(5) 0.009(5) 0.029(4) -0.033(4) C47 0.049(5) 0.065(5) 0.095(5) -0.012(5) 0.019(4) -0.044(4) C48 0.035(4) 0.092(5) 0.084(5) -0.010(5) 0.004(4) -0.031(4) C49 0.050(4) 0.079(5) 0.075(5) -0.009(4) -0.030(4) -0.015(4) C50 0.058(4) 0.087(6) 0.073(4) 0.001(4) -0.036(3) 0.001(4) C51 0.070(4) 0.074(6) 0.046(3) 0.005(4) -0.028(3) 0.011(4) C52 0.082(5) 0.082(5) 0.027(3) -0.003(3) -0.007(3) 0.009(4) C53 0.083(4) 0.078(6) 0.042(3) -0.006(4) 0.013(3) 0.014(5) C54 0.082(5) 0.073(5) 0.039(4) 0.013(4) 0.020(4) 0.003(5) C55 0.071(5) 0.088(5) 0.056(5) 0.022(4) 0.023(4) -0.020(5) C56 0.048(4) 0.069(5) 0.055(4) 0.000(3) 0.035(3) -0.015(3) C57 0.045(3) 0.058(4) 0.068(4) -0.008(4) 0.031(3) -0.018(3) C58 0.034(2) 0.085(5) 0.072(4) -0.002(6) 0.022(2) 0.002(6) C59 0.027(2) 0.073(6) 0.077(4) 0.000(5) -0.003(2) -0.007(4) C60 0.040(3) 0.074(5) 0.067(4) 0.007(4) -0.022(3) 0.010(4) C61 0.052(4) 0.067(5) 0.067(5) 0.021(4) -0.010(4) 0.017(4) C62 0.082(5) 0.058(5) 0.064(5) 0.028(4) -0.010(5) 0.013(5) C63 0.104(6) 0.051(5) 0.066(5) 0.025(4) -0.002(6) 0.010(6) C64 0.125(6) 0.041(4) 0.050(5) 0.018(4) 0.011(5) -0.013(5) C65 0.105(6) 0.049(4) 0.072(5) 0.027(4) 0.024(4) -0.017(4) C66 0.087(5) 0.036(4) 0.093(5) -0.005(4) 0.025(5) -0.026(4) C67 0.088(6) 0.054(5) 0.082(5) -0.014(4) 0.020(5) -0.054(5) C68 0.078(6) 0.043(5) 0.056(5) -0.015(4) 0.006(5) -0.030(5) C69 0.068(6) 0.059(5) 0.061(5) -0.020(4) -0.015(4) -0.013(5) C70 0.073(6) 0.069(5) 0.038(4) -0.017(4) -0.006(5) -0.007(5) C71 0.088(5) 0.046(4) 0.039(4) -0.015(3) 0.003(4) 0.009(4) C72 0.063(5) 0.076(5) 0.043(4) -0.015(4) 0.009(4) 0.020(4) C73 0.071(6) 0.076(6) 0.046(4) -0.003(4) 0.031(4) 0.005(5) C74 0.061(4) 0.076(5) 0.047(4) 0.002(4) 0.022(3) 0.041(4) C75 0.040(4) 0.058(4) 0.061(4) 0.007(4) 0.022(3) 0.024(4) C76 0.058(6) 0.057(5) 0.064(5) 0.004(4) 0.007(4) 0.025(4) C77 0.077(5) 0.042(4) 0.075(5) -0.002(4) 0.007(4) 0.029(4) C78 0.096(5) 0.039(4) 0.086(5) 0.015(4) 0.000(5) 0.009(4) C79 0.096(6) 0.028(4) 0.092(6) 0.002(4) -0.007(5) -0.004(4) C80 0.103(6) 0.052(6) 0.084(6) -0.016(5) 0.009(5) -0.009(5) C81 0.085(5) 0.051(4) 0.072(5) -0.025(4) 0.011(4) 0.011(4) C82 0.076(6) 0.051(5) 0.061(5) -0.015(4) 0.005(4) 0.029(4) Ni1 0.0138(2) 0.0144(2) 0.0220(2) 0.000 0.00145(15) 0.000 N1 0.0175(13) 0.0165(13) 0.0249(14) 0.000 0.0010(11) 0.000 N2 0.0159(9) 0.0171(9) 0.0247(10) 0.0001(8) 0.0024(7) -0.0002(7) N3 0.0149(12) 0.0163(13) 0.0251(14) 0.000 0.0023(10) 0.000 C83 0.0191(11) 0.0244(13) 0.0268(12) 0.0007(10) -0.0016(9) 0.0013(9) C84 0.0170(10) 0.0216(12) 0.0242(11) 0.0008(9) 0.0014(8) 0.0015(9) C85 0.0193(10) 0.0193(11) 0.0281(12) 0.0023(9) 0.0017(9) 0.0020(9) C86 0.0185(10) 0.0169(11) 0.0285(12) 0.0009(9) 0.0036(9) 0.0014(8) C87 0.0214(11) 0.0164(11) 0.0365(14) 0.0004(10) 0.0040(10) 0.0009(9) C88 0.0202(11) 0.0150(11) 0.0360(13) -0.0014(10) 0.0039(9) 0.0003(8) C89 0.0168(10) 0.0172(11) 0.0287(12) -0.0015(9) 0.0044(9) -0.0020(8) C90 0.0169(10) 0.0186(11) 0.0276(12) -0.0022(9) 0.0023(9) -0.0026(8) C91 0.0149(10) 0.0205(11) 0.0227(11) -0.0007(9) 0.0021(8) -0.0018(8) C92 0.0155(10) 0.0257(13) 0.0229(11) -0.0014(9) 0.0011(8) -0.0009(9) C93 0.0249(12) 0.0281(13) 0.0330(14) 0.0039(11) -0.0051(10) 0.0027(10) C94 0.0395(16) 0.0352(16) 0.0302(14) 0.0057(12) -0.0027(12) 0.0023(13) C95 0.0279(13) 0.0194(12) 0.0479(17) 0.0038(12) -0.0036(12) 0.0027(10) C96 0.0388(16) 0.0297(15) 0.0527(19) 0.0161(14) -0.0006(14) -0.0007(13) C97 0.0259(12) 0.0179(12) 0.0470(17) -0.0040(11) -0.0009(11) -0.0016(10) C98 0.0297(14) 0.0280(14) 0.060(2) 0.0006(14) 0.0034(14) -0.0116(12) C99 0.0205(11) 0.0279(13) 0.0277(12) -0.0037(10) -0.0013(9) -0.0031(10) C100 0.0239(13) 0.0441(17) 0.0384(15) -0.0074(13) 0.0045(11) -0.0137(12) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C10 C1 C6 122.0(13) . . C10 C1 C2 112.7(10) . . C6 C1 C2 121.9(12) . . C3 C2 C13 114.6(11) . . C3 C2 C1 114.2(10) . . C13 C2 C1 126.5(10) . . C2 C3 C4 122.9(11) . . C2 C3 C16 125.4(11) . . C4 C3 C16 100.9(8) . . C5 C4 C18 112.5(12) . . C5 C4 C3 122.6(12) . . C18 C4 C3 116.2(9) . . C21 C5 C6 127.4(12) . . C21 C5 C4 116.8(12) . . C6 C5 C4 110.5(12) . . C5 C6 C1 126.3(12) . . C5 C6 C7 105.3(12) . . C1 C6 C7 121.1(13) . . C23 C7 C6 129.0(14) . . C23 C7 C8 99.4(12) . . C6 C7 C8 118.8(13) . . C9 C8 C25 121.7(13) . . C9 C8 C7 114.1(13) . . C25 C8 C7 115.1(12) . . C8 C9 C28 116.0(14) . . C8 C9 C10 129.1(14) . . C28 C9 C10 103.1(12) . . C1 C10 C9 114.1(14) . . C1 C10 C11 122.4(13) . . C9 C10 C11 112.3(13) . . C29 C11 C10 106.2(13) . . C29 C11 C12 121.7(14) . . C10 C11 C12 123.2(14) . . C32 C12 C13 125.1(11) . . C32 C12 C11 113.2(12) . . C13 C12 C11 113.6(13) . . C14 C13 C12 112.0(11) . . C14 C13 C2 122.2(11) . . C12 C13 C2 120.0(12) . . C34 C14 C13 124.1(11) . . C34 C14 C15 103.0(11) . . C13 C14 C15 121.7(10) . . C16 C15 C36 116.3(10) . . C16 C15 C14 117.4(10) . . C36 C15 C14 114.4(10) . . C15 C16 C17 120.7(11) . . C15 C16 C3 118.3(10) . . C17 C16 C3 110.1(10) . . C38 C17 C18 120.4(12) . . C38 C17 C16 118.9(12) . . C18 C17 C16 110.5(11) . . C19 C18 C17 117.8(12) . . C19 C18 C4 131.5(13) . . C17 C18 C4 101.9(9) . . C20 C19 C18 108.1(12) . . C20 C19 C40 123.7(10) . . C18 C19 C40 121.2(10) . . C19 C20 C21 126.8(13) . . C19 C20 C43 117.0(11) . . C21 C20 C43 105.7(10) . . C5 C21 C20 122.4(12) . . C5 C21 C22 119.3(13) . . C20 C21 C22 108.2(10) . . C23 C22 C44 121.1(11) . . C23 C22 C21 116.9(14) . . C44 C22 C21 112.4(11) . . C22 C23 C7 120.0(12) . . C22 C23 C24 114.2(11) . . C7 C23 C24 115.7(11) . . C46 C24 C25 120.2(12) . . C46 C24 C23 126.8(11) . . C25 C24 C23 102.9(11) . . C26 C25 C8 121.9(13) . . C26 C25 C24 119.9(14) . . C8 C25 C24 105.9(11) . . C25 C26 C48 120.8(12) . . C25 C26 C27 119.5(12) . . C48 C26 C27 111.2(10) . . C28 C27 C26 118.1(12) . . C28 C27 C50 120.9(11) . . C26 C27 C50 109.5(9) . . C27 C28 C9 122.5(14) . . C27 C28 C29 116.0(13) . . C9 C28 C29 112.2(12) . . C30 C29 C11 121.5(12) . . C30 C29 C28 124.2(14) . . C11 C29 C28 106.2(12) . . C31 C30 C29 115.6(11) . . C31 C30 C51 117.3(10) . . C29 C30 C51 119.7(12) . . C30 C31 C32 124.3(11) . . C30 C31 C54 125.3(12) . . C32 C31 C54 100.7(10) . . C12 C32 C31 123.2(11) . . C12 C32 C33 116.4(11) . . C31 C32 C33 110.8(11) . . C34 C33 C55 119.3(11) . . C34 C33 C32 121.4(11) . . C55 C33 C32 111.1(10) . . C33 C34 C14 119.3(12) . . C33 C34 C35 121.0(13) . . C14 C34 C35 110.5(12) . . C57 C35 C36 120.4(12) . . C57 C35 C34 118.6(11) . . C36 C35 C34 108.1(11) . . C37 C36 C15 126.0(14) . . C37 C36 C35 122.8(14) . . C15 C36 C35 103.5(10) . . C36 C37 C59 118.4(11) . . C36 C37 C38 119.2(12) . . C59 C37 C38 109.9(9) . . C17 C38 C37 118.8(10) . . C17 C38 C39 121.7(10) . . C37 C38 C39 108.0(8) . . C40 C39 C60 128.1(14) . . C40 C39 C38 116.8(11) . . C60 C39 C38 103.4(9) . . C39 C40 C19 121.9(10) . . C39 C40 C41 114.6(12) . . C19 C40 C41 116.0(9) . . C42 C41 C62 111.0(11) . . C42 C41 C40 122.3(11) . . C62 C41 C40 117.1(12) . . C43 C42 C41 118.0(11) . . C43 C42 C64 124.2(12) . . C41 C42 C64 108.6(10) . . C42 C43 C44 117.3(10) . . C42 C43 C20 122.8(10) . . C44 C43 C20 109.9(9) . . C45 C44 C22 125.0(11) . . C45 C44 C43 119.3(10) . . C22 C44 C43 103.3(9) . . C44 C45 C65 117.2(11) . . C44 C45 C46 113.5(11) . . C65 C45 C46 123.5(11) . . C24 C46 C47 118.1(12) . . C24 C46 C45 117.7(12) . . C47 C46 C45 117.4(11) . . C48 C47 C46 119.2(13) . . C48 C47 C67 114.7(12) . . C46 C47 C67 120.2(11) . . C47 C48 C26 121.6(12) . . C47 C48 C49 125.9(12) . . C26 C48 C49 102.4(10) . . C69 C49 C50 116.1(11) . . C69 C49 C48 118.0(10) . . C50 C49 C48 116.6(11) . . C51 C50 C49 127.5(10) . . C51 C50 C27 121.8(10) . . C49 C50 C27 99.8(9) . . C50 C51 C52 116.8(9) . . C50 C51 C30 117.3(10) . . C52 C51 C30 117.3(9) . . C53 C52 C51 123.4(10) . . C53 C52 C70 109.7(10) . . C51 C52 C70 116.8(10) . . C54 C53 C52 121.2(10) . . C54 C53 C72 120.9(9) . . C52 C53 C72 108.5(10) . . C53 C54 C55 118.1(10) . . C53 C54 C31 115.2(10) . . C55 C54 C31 114.3(10) . . C56 C55 C33 122.2(10) . . C56 C55 C54 124.8(10) . . C33 C55 C54 102.3(9) . . C55 C56 C73 111.3(10) . . C55 C56 C57 116.1(9) . . C73 C56 C57 127.0(8) . . C35 C57 C56 121.3(9) . . C35 C57 C58 113.8(11) . . C56 C57 C58 120.3(10) . . C59 C58 C57 123.6(15) . . C59 C58 C75 116.2(12) . . C57 C58 C75 114.3(9) . . C58 C59 C37 120.1(12) . . C58 C59 C60 122.1(12) . . C37 C59 C60 106.5(9) . . C61 C60 C39 117.5(12) . . C61 C60 C59 121.9(10) . . C39 C60 C59 112.1(10) . . C60 C61 C62 116.6(11) . . C60 C61 C76 118.1(11) . . C62 C61 C76 118.0(11) . . C61 C62 C41 124.8(13) . . C61 C62 C63 120.2(13) . . C41 C62 C63 104.6(12) . . C78 C63 C62 121.0(13) . . C78 C63 C64 119.8(13) . . C62 C63 C64 111.0(11) . . C65 C64 C63 129.1(12) . . C65 C64 C42 115.2(13) . . C63 C64 C42 104.7(10) . . C64 C65 C45 126.3(12) . . C64 C65 C66 111.0(11) . . C45 C65 C66 117.7(11) . . C67 C66 C79 109.8(11) . . C67 C66 C65 117.7(12) . . C79 C66 C65 119.9(11) . . C66 C67 C68 110.2(12) . . C66 C67 C47 122.7(12) . . C68 C67 C47 122.8(14) . . C67 C68 C80 106.4(13) . . C67 C68 C69 118.6(14) . . C80 C68 C69 127.8(14) . . C49 C69 C70 118.4(12) . . C49 C69 C68 119.6(12) . . C70 C69 C68 113.2(12) . . C69 C70 C52 123.6(12) . . C69 C70 C71 119.1(10) . . C52 C70 C71 106.3(10) . . C81 C71 C70 126.3(10) . . C81 C71 C72 115.1(10) . . C70 C71 C72 109.5(10) . . C73 C72 C71 129.3(11) . . C73 C72 C53 115.2(10) . . C71 C72 C53 105.6(9) . . C72 C73 C56 129.4(11) . . C72 C73 C74 114.0(11) . . C56 C73 C74 113.3(9) . . C75 C74 C82 113.2(9) . . C75 C74 C73 119.8(10) . . C82 C74 C73 118.3(9) . . C74 C75 C76 104.6(10) . . C74 C75 C58 124.8(9) . . C76 C75 C58 123.5(9) . . C75 C76 C77 110.3(11) . . C75 C76 C61 116.9(11) . . C77 C76 C61 121.0(12) . . C78 C77 C76 118.9(11) . . C78 C77 C82 121.7(12) . . C76 C77 C82 108.6(10) . . C79 C78 C63 114.6(12) . . C79 C78 C77 115.3(10) . . C63 C78 C77 120.8(11) . . C78 C79 C80 121.7(13) . . C78 C79 C66 124.0(12) . . C80 C79 C66 104.2(11) . . C81 C80 C68 116.2(13) . . C81 C80 C79 123.8(14) . . C68 C80 C79 109.2(13) . . C82 C81 C80 113.4(12) . . C82 C81 C71 120.3(11) . . C80 C81 C71 117.3(11) . . C81 C82 C77 123.9(13) . . C81 C82 C74 121.0(11) . . C77 C82 C74 103.1(10) . . N1 Ni1 N3 177.67(12) . . N1 Ni1 N2 89.96(6) . . N3 Ni1 N2 89.99(6) . . N1 Ni1 N2 89.96(6) . 6 N3 Ni1 N2 89.99(6) . 6 N2 Ni1 N2 177.66(12) . 6 C84 N1 C84 104.2(3) 6 . C84 N1 Ni1 127.89(14) 6 . C84 N1 Ni1 127.89(14) . . C86 N2 C89 104.3(2) . . C86 N2 Ni1 127.93(17) . . C89 N2 Ni1 127.72(17) . . C91 N3 C91 104.3(3) 6 . C91 N3 Ni1 127.82(14) 6 . C91 N3 Ni1 127.82(14) . . C83 C83 C84 106.52(15) 6 . C83 C83 C93 128.97(15) 6 . C84 C83 C93 124.4(2) . . C85 C84 N1 125.3(2) . . C85 C84 C83 123.3(2) . . N1 C84 C83 111.4(2) . . C84 C85 C86 123.9(2) . . C84 C85 H85 118.1 . . C86 C85 H85 118.1 . . N2 C86 C85 125.0(2) . . N2 C86 C87 111.5(2) . . C85 C86 C87 123.4(2) . . C88 C87 C86 106.3(2) . . C88 C87 C95 129.1(2) . . C86 C87 C95 124.6(2) . . C87 C88 C89 106.3(2) . . C87 C88 C97 129.1(2) . . C89 C88 C97 124.5(2) . . N2 C89 C90 125.2(2) . . N2 C89 C88 111.5(2) . . C90 C89 C88 123.2(2) . . C91 C90 C89 124.0(2) . . C91 C90 H90 118.0 . . C89 C90 H90 118.0 . . C90 C91 N3 125.2(2) . . C90 C91 C92 123.3(2) . . N3 C91 C92 111.4(2) . . C92 C92 C91 106.42(14) 6 . C92 C92 C99 128.71(15) 6 . C91 C92 C99 124.7(2) . . C83 C93 C94 113.1(2) . . C83 C93 H93A 109.0 . . C94 C93 H93A 109.0 . . C83 C93 H93B 109.0 . . C94 C93 H93B 109.0 . . H93A C93 H93B 107.8 . . C93 C94 H94A 109.5 . . C93 C94 H94B 109.5 . . H94A C94 H94B 109.5 . . C93 C94 H94C 109.5 . . H94A C94 H94C 109.5 . . H94B C94 H94C 109.5 . . C87 C95 C96 113.0(3) . . C87 C95 H95A 109.0 . . C96 C95 H95A 109.0 . . C87 C95 H95B 109.0 . . C96 C95 H95B 109.0 . . H95A C95 H95B 107.8 . . C95 C96 H96A 109.5 . . C95 C96 H96B 109.5 . . H96A C96 H96B 109.5 . . C95 C96 H96C 109.5 . . H96A C96 H96C 109.5 . . H96B C96 H96C 109.5 . . C88 C97 C98 112.8(3) . . C88 C97 H97A 109.0 . . C98 C97 H97A 109.0 . . C88 C97 H97B 109.0 . . C98 C97 H97B 109.0 . . H97A C97 H97B 107.8 . . C97 C98 H98A 109.5 . . C97 C98 H98B 109.5 . . H98A C98 H98B 109.5 . . C97 C98 H98C 109.5 . . H98A C98 H98C 109.5 . . H98B C98 H98C 109.5 . . C92 C99 C100 112.1(2) . . C92 C99 H99A 109.2 . . C100 C99 H99A 109.2 . . C92 C99 H99B 109.2 . . C100 C99 H99B 109.2 . . H99A C99 H99B 107.9 . . C99 C100 H10A 109.5 . . C99 C100 H10B 109.5 . . H10A C100 H10B 109.5 . . C99 C100 H10C 109.5 . . H10A C100 H10C 109.5 . . H10B C100 H10C 109.5 . . C106 C101 C102 120.8(5) . . C106 C101 H101 119.6 . . C102 C101 H101 119.6 . . C101 C102 C103 119.3(5) . . C101 C102 H102 120.3 . . C103 C102 H102 120.3 . . C104 C103 C102 120.3(5) . . C104 C103 H103 119.8 . . C102 C103 H103 119.8 . . C103 C104 C105 119.7(6) . . C103 C104 H104 120.1 . . C105 C104 H104 120.1 . . C106 C105 C104 120.2(6) . . C106 C105 H105 119.9 . . C104 C105 H105 119.9 . . C101 C106 C105 119.6(6) . . C101 C106 H106 120.2 . . C105 C106 H106 120.2 . . C108 C107 C112 120.0 . . C108 C107 H107 120.0 . . C112 C107 H107 120.0 . . C109 C108 C107 120.0 . . C109 C108 H108 120.0 . . C107 C108 H108 120.0 . . C108 C109 C110 120.0 . . C108 C109 H109 120.0 . . C110 C109 H109 120.0 . . C109 C110 C111 120.0 . . C109 C110 H110 120.0 . . C111 C110 H110 120.0 . . C112 C111 C110 120.0 . . C112 C111 H111 120.0 . . C110 C111 H111 120.0 . . C111 C112 C107 120.0 . . C111 C112 H112 120.0 . . C107 C112 H112 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C10 1.366(10) . C1 C6 1.420(10) . C1 C2 1.447(9) . C2 C3 1.378(9) . C2 C13 1.422(10) . C3 C4 1.482(9) . C3 C16 1.490(9) . C4 C5 1.468(14) . C4 C18 1.471(10) . C5 C21 1.404(15) . C5 C6 1.413(10) . C6 C7 1.440(16) . C7 C23 1.404(16) . C7 C8 1.450(14) . C8 C9 1.373(14) . C8 C25 1.411(18) . C9 C28 1.436(10) . C9 C10 1.442(10) . C10 C11 1.451(10) . C11 C29 1.441(10) . C11 C12 1.467(14) . C12 C32 1.379(15) . C12 C13 1.420(9) . C13 C14 1.420(16) . C14 C34 1.409(16) . C14 C15 1.458(13) . C15 C16 1.374(13) . C15 C36 1.412(17) . C16 C17 1.482(9) . C17 C38 1.379(14) . C17 C18 1.466(16) . C18 C19 1.424(9) . C19 C20 1.349(13) . C19 C40 1.452(11) . C20 C21 1.435(15) . C20 C43 1.509(15) . C21 C22 1.451(10) . C22 C23 1.308(13) . C22 C44 1.445(10) . C23 C24 1.462(9) . C24 C46 1.379(13) . C24 C25 1.460(15) . C25 C26 1.310(14) . C26 C48 1.396(14) . C26 C27 1.452(12) . C27 C28 1.367(14) . C27 C50 1.509(16) . C28 C29 1.457(16) . C29 C30 1.399(10) . C30 C31 1.361(13) . C30 C51 1.453(12) . C31 C32 1.422(15) . C31 C54 1.513(15) . C32 C33 1.464(9) . C33 C34 1.309(14) . C33 C55 1.418(9) . C34 C35 1.462(10) . C35 C57 1.369(12) . C35 C36 1.459(15) . C36 C37 1.308(15) . C37 C59 1.398(14) . C37 C38 1.453(12) . C38 C39 1.515(18) . C39 C40 1.378(12) . C39 C60 1.429(14) . C40 C41 1.457(12) . C41 C42 1.427(13) . C41 C62 1.454(14) . C42 C43 1.358(14) . C42 C64 1.477(13) . C43 C44 1.491(9) . C44 C45 1.415(10) . C45 C65 1.437(14) . C45 C46 1.451(14) . C46 C47 1.434(15) . C47 C48 1.374(13) . C47 C67 1.475(18) . C48 C49 1.477(13) . C49 C69 1.403(14) . C49 C50 1.421(14) . C50 C51 1.380(12) . C51 C52 1.433(11) . C52 C53 1.409(12) . C52 C70 1.447(14) . C53 C54 1.357(15) . C53 C72 1.476(13) . C54 C55 1.441(9) . C55 C56 1.405(9) . C56 C73 1.413(14) . C56 C57 1.423(13) . C57 C58 1.450(15) . C58 C59 1.366(12) . C58 C75 1.471(19) . C59 C60 1.467(12) . C60 C61 1.397(13) . C61 C62 1.430(15) . C61 C76 1.491(14) . C62 C63 1.460(15) . C63 C78 1.426(14) . C63 C64 1.474(10) . C64 C65 1.326(14) . C65 C66 1.523(13) . C66 C67 1.388(14) . C66 C79 1.481(16) . C67 C68 1.435(15) . C68 C80 1.458(10) . C68 C69 1.485(14) . C69 C70 1.430(15) . C70 C71 1.448(14) . C71 C81 1.437(13) . C71 C72 1.451(9) . C72 C73 1.348(13) . C73 C74 1.506(13) . C74 C75 1.417(13) . C74 C82 1.489(16) . C75 C76 1.446(16) . C76 C77 1.456(10) . C77 C78 1.432(14) . C77 C82 1.460(10) . C78 C79 1.409(15) . C79 C80 1.471(10) . C80 C81 1.418(15) . C81 C82 1.416(15) . Ni1 N1 1.953(3) . Ni1 N3 1.956(3) . Ni1 N2 1.967(2) . Ni1 N2 1.967(2) 6 N1 C84 1.383(3) 6 N1 C84 1.383(3) . N2 C86 1.374(3) . N2 C89 1.375(3) . N3 C91 1.380(3) 6 N3 C91 1.380(3) . C83 C83 1.359(5) 6 C83 C84 1.446(3) . C83 C93 1.501(4) . C84 C85 1.371(4) . C85 C86 1.382(4) . C85 H85 0.9500 . C86 C87 1.446(4) . C87 C88 1.360(4) . C87 C95 1.504(4) . C88 C89 1.445(3) . C88 C97 1.508(4) . C89 C90 1.376(4) . C90 C91 1.373(4) . C90 H90 0.9500 . C91 C92 1.448(3) . C92 C92 1.361(5) 6 C92 C99 1.496(3) . C93 C94 1.527(4) . C93 H93A 0.9900 . C93 H93B 0.9900 . C94 H94A 0.9800 . C94 H94B 0.9800 . C94 H94C 0.9800 . C95 C96 1.531(5) . C95 H95A 0.9900 . C95 H95B 0.9900 . C96 H96A 0.9800 . C96 H96B 0.9800 . C96 H96C 0.9800 . C97 C98 1.534(4) . C97 H97A 0.9900 . C97 H97B 0.9900 . C98 H98A 0.9800 . C98 H98B 0.9800 . C98 H98C 0.9800 . C99 C100 1.531(4) . C99 H99A 0.9900 . C99 H99B 0.9900 . C100 H10A 0.9800 . C100 H10B 0.9800 . C100 H10C 0.9800 . C101 C106 1.378(8) . C101 C102 1.382(7) . C101 H101 0.9500 . C102 C103 1.385(7) . C102 H102 0.9500 . C103 C104 1.379(8) . C103 H103 0.9500 . C104 C105 1.390(9) . C104 H104 0.9500 . C105 C106 1.379(9) . C105 H105 0.9500 . C106 H106 0.9500 . C107 C108 1.3900 . C107 C112 1.3900 . C107 H107 0.9500 . C108 C109 1.3900 . C108 H108 0.9500 . C109 C110 1.3900 . C109 H109 0.9500 . C110 C111 1.3900 . C110 H110 0.9500 . C111 C112 1.3900 . C111 H111 0.9500 . C112 H112 0.9500 . 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_4 C10 C1 C2 C3 165.9(12) . . C6 C1 C2 C3 6.5(16) . . C10 C1 C2 C13 11.9(19) . . C6 C1 C2 C13 -147.4(15) . . C13 C2 C3 C4 144.9(11) . . C1 C2 C3 C4 -12.2(14) . . C13 C2 C3 C16 7.5(16) . . C1 C2 C3 C16 -149.6(11) . . C2 C3 C4 C5 6.2(16) . . C16 C3 C4 C5 152.0(10) . . C2 C3 C4 C18 -139.0(11) . . C16 C3 C4 C18 6.8(12) . . C18 C4 C5 C21 -3.8(14) . . C3 C4 C5 C21 -150.1(10) . . C18 C4 C5 C6 152.3(12) . . C3 C4 C5 C6 6.0(16) . . C21 C5 C6 C1 140.8(15) . . C4 C5 C6 C1 -12(2) . . C21 C5 C6 C7 -9.1(19) . . C4 C5 C6 C7 -162.1(11) . . C10 C1 C6 C5 -150.9(16) . . C2 C1 C6 C5 7(2) . . C10 C1 C6 C7 -5(2) . . C2 C1 C6 C7 152.1(14) . . C5 C6 C7 C23 17(2) . . C1 C6 C7 C23 -134.7(15) . . C5 C6 C7 C8 150.4(12) . . C1 C6 C7 C8 -1(2) . . C23 C7 C8 C9 153.2(10) . . C6 C7 C8 C9 8.2(18) . . C23 C7 C8 C25 5.6(12) . . C6 C7 C8 C25 -139.5(14) . . C25 C8 C9 C28 -0.8(17) . . C7 C8 C9 C28 -146.1(12) . . C25 C8 C9 C10 135.3(16) . . C7 C8 C9 C10 -10(2) . . C6 C1 C10 C9 4(2) . . C2 C1 C10 C9 -155.0(12) . . C6 C1 C10 C11 145.3(18) . . C2 C1 C10 C11 -14(2) . . C8 C9 C10 C1 4(2) . . C28 C9 C10 C1 144.0(14) . . C8 C9 C10 C11 -141.1(17) . . C28 C9 C10 C11 -0.9(18) . . C1 C10 C11 C29 -139.6(18) . . C9 C10 C11 C29 2(2) . . C1 C10 C11 C12 8(3) . . C9 C10 C11 C12 149.6(19) . . C29 C11 C12 C32 -5(3) . . C10 C11 C12 C32 -148.1(19) . . C29 C11 C12 C13 145.2(18) . . C10 C11 C12 C13 2(3) . . C32 C12 C13 C14 -12(2) . . C11 C12 C13 C14 -158.3(15) . . C32 C12 C13 C2 141.6(15) . . C11 C12 C13 C2 -5(2) . . C3 C2 C13 C14 -5.5(17) . . C1 C2 C13 C14 148.4(12) . . C3 C2 C13 C12 -156.3(12) . . C1 C2 C13 C12 -2.5(19) . . C12 C13 C14 C34 15.7(19) . . C2 C13 C14 C34 -137.3(14) . . C12 C13 C14 C15 153.2(11) . . C2 C13 C14 C15 0.3(18) . . C34 C14 C15 C16 148.4(12) . . C13 C14 C15 C16 3.4(15) . . C34 C14 C15 C36 6.9(15) . . C13 C14 C15 C36 -138.1(14) . . C36 C15 C16 C17 -1.4(16) . . C14 C15 C16 C17 -142.2(11) . . C36 C15 C16 C3 139.2(12) . . C14 C15 C16 C3 -1.6(14) . . C2 C3 C16 C15 -4.2(17) . . C4 C3 C16 C15 -148.8(10) . . C2 C3 C16 C17 140.3(11) . . C4 C3 C16 C17 -4.3(12) . . C15 C16 C17 C38 -1.2(18) . . C3 C16 C17 C38 -144.7(11) . . C15 C16 C17 C18 144.3(11) . . C3 C16 C17 C18 0.8(14) . . C38 C17 C18 C19 -3.3(18) . . C16 C17 C18 C19 -148.2(11) . . C38 C17 C18 C4 148.0(11) . . C16 C17 C18 C4 3.1(14) . . C5 C4 C18 C19 -9.6(19) . . C3 C4 C18 C19 139.0(13) . . C5 C4 C18 C17 -155.0(10) . . C3 C4 C18 C17 -6.4(14) . . C17 C18 C19 C20 157.0(11) . . C4 C18 C19 C20 15.9(17) . . C17 C18 C19 C40 5.3(16) . . C4 C18 C19 C40 -135.9(14) . . C18 C19 C20 C21 -9.7(13) . . C40 C19 C20 C21 141.1(11) . . C18 C19 C20 C43 -149.3(9) . . C40 C19 C20 C43 1.6(12) . . C6 C5 C21 C20 -142.8(13) . . C4 C5 C21 C20 8.7(14) . . C6 C5 C21 C22 -1.5(17) . . C4 C5 C21 C22 150.0(10) . . C19 C20 C21 C5 -1.3(16) . . C43 C20 C21 C5 141.8(10) . . C19 C20 C21 C22 -146.3(10) . . C43 C20 C21 C22 -3.1(9) . . C5 C21 C22 C23 7.0(14) . . C20 C21 C22 C23 153.3(8) . . C5 C21 C22 C44 -139.7(11) . . C20 C21 C22 C44 6.5(10) . . C44 C22 C23 C7 143.3(10) . . C21 C22 C23 C7 -0.4(13) . . C44 C22 C23 C24 -0.8(12) . . C21 C22 C23 C24 -144.5(9) . . C6 C7 C23 C22 -13.5(19) . . C8 C7 C23 C22 -153.3(9) . . C6 C7 C23 C24 130.0(15) . . C8 C7 C23 C24 -9.7(12) . . C22 C23 C24 C46 11.3(15) . . C7 C23 C24 C46 -134.3(11) . . C22 C23 C24 C25 156.0(8) . . C7 C23 C24 C25 10.3(11) . . C9 C8 C25 C26 -2.8(16) . . C7 C8 C25 C26 142.2(11) . . C9 C8 C25 C24 -144.7(11) . . C7 C8 C25 C24 0.2(11) . . C46 C24 C25 C26 -1.0(15) . . C23 C24 C25 C26 -148.6(10) . . C46 C24 C25 C8 141.8(10) . . C23 C24 C25 C8 -5.8(9) . . C8 C25 C26 C48 -139.1(11) . . C24 C25 C26 C48 -2.3(15) . . C8 C25 C26 C27 6.2(14) . . C24 C25 C26 C27 143.0(11) . . C25 C26 C27 C28 -6.1(14) . . C48 C26 C27 C28 142.4(9) . . C25 C26 C27 C50 -150.0(8) . . C48 C26 C27 C50 -1.5(11) . . C26 C27 C28 C9 2.5(17) . . C50 C27 C28 C9 142.2(12) . . C26 C27 C28 C29 -141.5(12) . . C50 C27 C28 C29 -1.8(16) . . C8 C9 C28 C27 0.7(18) . . C10 C9 C28 C27 -145.7(13) . . C8 C9 C28 C29 145.9(12) . . C10 C9 C28 C29 -0.5(15) . . C10 C11 C29 C30 147.6(15) . . C12 C11 C29 C30 -1(3) . . C10 C11 C29 C28 -2.1(19) . . C12 C11 C29 C28 -150.4(19) . . C27 C28 C29 C30 1(2) . . C9 C28 C29 C30 -147.0(13) . . C27 C28 C29 C11 149.3(14) . . C9 C28 C29 C11 1.7(17) . . C11 C29 C30 C31 6(2) . . C28 C29 C30 C31 150.2(13) . . C11 C29 C30 C51 -143.2(15) . . C28 C29 C30 C51 1.0(18) . . C29 C30 C31 C32 -5.7(16) . . C51 C30 C31 C32 144.3(10) . . C29 C30 C31 C54 -144.9(12) . . C51 C30 C31 C54 5.1(17) . . C13 C12 C32 C31 -140.6(14) . . C11 C12 C32 C31 6(2) . . C13 C12 C32 C33 3(2) . . C11 C12 C32 C33 149.1(15) . . C30 C31 C32 C12 -0.6(17) . . C54 C31 C32 C12 146.5(11) . . C30 C31 C32 C33 -145.5(11) . . C54 C31 C32 C33 1.6(11) . . C12 C32 C33 C34 4.8(18) . . C31 C32 C33 C34 152.4(13) . . C12 C32 C33 C55 -143.3(11) . . C31 C32 C33 C55 4.2(12) . . C55 C33 C34 C14 144.2(13) . . C32 C33 C34 C14 -1(2) . . C55 C33 C34 C35 1(2) . . C32 C33 C34 C35 -145.0(13) . . C13 C14 C34 C33 -10(2) . . C15 C14 C34 C33 -153.6(14) . . C13 C14 C34 C35 137.4(12) . . C15 C14 C34 C35 -6.5(16) . . C33 C34 C35 C57 9(2) . . C14 C34 C35 C57 -137.4(12) . . C33 C34 C35 C36 150.9(16) . . C14 C34 C35 C36 4.4(19) . . C16 C15 C36 C37 4(2) . . C14 C15 C36 C37 145.6(15) . . C16 C15 C36 C35 -146.2(11) . . C14 C15 C36 C35 -4.3(16) . . C57 C35 C36 C37 -10(2) . . C34 C35 C36 C37 -151.2(16) . . C57 C35 C36 C15 140.9(11) . . C34 C35 C36 C15 0.0(18) . . C15 C36 C37 C59 -141.1(14) . . C35 C36 C37 C59 3(2) . . C15 C36 C37 C38 -3(2) . . C35 C36 C37 C38 141.6(14) . . C18 C17 C38 C37 -140.1(11) . . C16 C17 C38 C37 2.0(16) . . C18 C17 C38 C39 -1.1(16) . . C16 C17 C38 C39 141.0(11) . . C36 C37 C38 C17 0.0(16) . . C59 C37 C38 C17 141.3(10) . . C36 C37 C38 C39 -144.1(12) . . C59 C37 C38 C39 -2.7(9) . . C17 C38 C39 C40 3.5(12) . . C37 C38 C39 C40 146.3(7) . . C17 C38 C39 C60 -142.7(9) . . C37 C38 C39 C60 0.1(8) . . C60 C39 C40 C19 135.0(12) . . C38 C39 C40 C19 -1.5(11) . . C60 C39 C40 C41 -13.6(14) . . C38 C39 C40 C41 -150.1(8) . . C20 C19 C40 C39 -150.1(8) . . C18 C19 C40 C39 -2.9(13) . . C20 C19 C40 C41 -1.9(12) . . C18 C19 C40 C41 145.3(8) . . C39 C40 C41 C42 149.4(10) . . C19 C40 C41 C42 -1.1(14) . . C39 C40 C41 C62 6.4(13) . . C19 C40 C41 C62 -144.1(10) . . C62 C41 C42 C43 149.3(9) . . C40 C41 C42 C43 4.2(15) . . C62 C41 C42 C64 1.0(12) . . C40 C41 C42 C64 -144.1(10) . . C41 C42 C43 C44 -146.7(10) . . C64 C42 C43 C44 -3.7(14) . . C41 C42 C43 C20 -4.7(13) . . C64 C42 C43 C20 138.3(11) . . C19 C20 C43 C42 1.9(12) . . C21 C20 C43 C42 -145.5(9) . . C19 C20 C43 C44 146.4(8) . . C21 C20 C43 C44 -1.0(9) . . C23 C22 C44 C45 -10.9(15) . . C21 C22 C44 C45 134.3(13) . . C23 C22 C44 C43 -152.0(8) . . C21 C22 C44 C43 -6.8(9) . . C42 C43 C44 C45 7.5(15) . . C20 C43 C44 C45 -139.2(11) . . C42 C43 C44 C22 151.3(8) . . C20 C43 C44 C22 4.6(9) . . C22 C44 C45 C65 -142.3(11) . . C43 C44 C45 C65 -6.8(18) . . C22 C44 C45 C46 11.8(19) . . C43 C44 C45 C46 147.3(11) . . C25 C24 C46 C47 1.2(15) . . C23 C24 C46 C47 140.5(11) . . C25 C24 C46 C45 -149.2(12) . . C23 C24 C46 C45 -10.0(17) . . C44 C45 C46 C24 -1.7(18) . . C65 C45 C46 C24 150.6(12) . . C44 C45 C46 C47 -152.3(11) . . C65 C45 C46 C47 0(2) . . C24 C46 C47 C48 1.8(16) . . C45 C46 C47 C48 152.4(12) . . C24 C46 C47 C67 -149.6(11) . . C45 C46 C47 C67 0.9(18) . . C46 C47 C48 C26 -5.2(16) . . C67 C47 C48 C26 147.7(11) . . C46 C47 C48 C49 -144.2(12) . . C67 C47 C48 C49 8.8(16) . . C25 C26 C48 C47 5.6(16) . . C27 C26 C48 C47 -142.4(11) . . C25 C26 C48 C49 152.6(9) . . C27 C26 C48 C49 4.6(11) . . C47 C48 C49 C69 -7.2(16) . . C26 C48 C49 C69 -152.3(10) . . C47 C48 C49 C50 138.3(11) . . C26 C48 C49 C50 -6.8(11) . . C69 C49 C50 C51 8.0(15) . . C48 C49 C50 C51 -138.1(11) . . C69 C49 C50 C27 151.9(10) . . C48 C49 C50 C27 5.7(10) . . C28 C27 C50 C51 1.4(14) . . C26 C27 C50 C51 144.1(8) . . C28 C27 C50 C49 -145.1(10) . . C26 C27 C50 C49 -2.4(9) . . C49 C50 C51 C52 -10.0(13) . . C27 C50 C51 C52 -146.8(8) . . C49 C50 C51 C30 137.1(10) . . C27 C50 C51 C30 0.3(11) . . C31 C30 C51 C50 -150.1(10) . . C29 C30 C51 C50 -1.4(12) . . C31 C30 C51 C52 -3.2(13) . . C29 C30 C51 C52 145.5(10) . . C50 C51 C52 C53 145.4(8) . . C30 C51 C52 C53 -1.7(12) . . C50 C51 C52 C70 3.5(12) . . C30 C51 C52 C70 -143.6(8) . . C51 C52 C53 C54 5.0(13) . . C70 C52 C53 C54 149.2(9) . . C51 C52 C53 C72 -141.6(9) . . C70 C52 C53 C72 2.6(10) . . C52 C53 C54 C55 -143.2(9) . . C72 C53 C54 C55 -0.6(13) . . C52 C53 C54 C31 -3.1(13) . . C72 C53 C54 C31 139.5(10) . . C30 C31 C54 C53 -2.0(17) . . C32 C31 C54 C53 -148.7(9) . . C30 C31 C54 C55 139.6(12) . . C32 C31 C54 C55 -7.1(12) . . C34 C33 C55 C56 -11.2(17) . . C32 C33 C55 C56 137.7(10) . . C34 C33 C55 C54 -157.0(13) . . C32 C33 C55 C54 -8.0(11) . . C53 C54 C55 C56 5.3(16) . . C31 C54 C55 C56 -135.1(11) . . C53 C54 C55 C33 149.9(9) . . C31 C54 C55 C33 9.5(12) . . C33 C55 C56 C73 -144.1(11) . . C54 C55 C56 C73 -6.1(15) . . C33 C55 C56 C57 11.4(14) . . C54 C55 C56 C57 149.5(10) . . C36 C35 C57 C56 -145.5(12) . . C34 C35 C57 C56 -8.5(16) . . C36 C35 C57 C58 10.4(15) . . C34 C35 C57 C58 147.4(12) . . C55 C56 C57 C35 -1.4(13) . . C73 C56 C57 C35 149.8(11) . . C55 C56 C57 C58 -155.7(8) . . C73 C56 C57 C58 -4.5(15) . . C35 C57 C58 C59 -5.6(12) . . C56 C57 C58 C59 150.5(9) . . C35 C57 C58 C75 -157.5(7) . . C56 C57 C58 C75 -1.3(10) . . C57 C58 C59 C37 -0.5(12) . . C75 C58 C59 C37 150.8(9) . . C57 C58 C59 C60 -139.0(11) . . C75 C58 C59 C60 12.3(12) . . C36 C37 C59 C58 1.7(15) . . C38 C37 C59 C58 -140.0(8) . . C36 C37 C59 C60 145.8(12) . . C38 C37 C59 C60 4.1(9) . . C40 C39 C60 C61 10.2(15) . . C38 C39 C60 C61 151.1(8) . . C40 C39 C60 C59 -138.4(11) . . C38 C39 C60 C59 2.5(8) . . C58 C59 C60 C61 -8.0(14) . . C37 C59 C60 C61 -151.2(9) . . C58 C59 C60 C39 139.1(9) . . C37 C59 C60 C39 -4.2(9) . . C39 C60 C61 C62 0.7(12) . . C59 C60 C61 C62 146.0(10) . . C39 C60 C61 C76 -148.8(12) . . C59 C60 C61 C76 -3.5(15) . . C60 C61 C62 C41 -6.8(17) . . C76 C61 C62 C41 142.8(14) . . C60 C61 C62 C63 -146.3(12) . . C76 C61 C62 C63 3.3(19) . . C42 C41 C62 C61 -143.9(12) . . C40 C41 C62 C61 3.1(18) . . C42 C41 C62 C63 0.7(13) . . C40 C41 C62 C63 147.7(10) . . C61 C62 C63 C78 -4(2) . . C41 C62 C63 C78 -150.5(12) . . C61 C62 C63 C64 144.4(12) . . C41 C62 C63 C64 -2.1(14) . . C78 C63 C64 C65 10.2(19) . . C62 C63 C64 C65 -138.6(12) . . C78 C63 C64 C42 151.5(11) . . C62 C63 C64 C42 2.7(13) . . C43 C42 C64 C65 -0.5(15) . . C41 C42 C64 C65 145.4(10) . . C43 C42 C64 C63 -148.1(10) . . C41 C42 C64 C63 -2.2(11) . . C63 C64 C65 C45 139.3(15) . . C42 C64 C65 C45 1.3(17) . . C63 C64 C65 C66 -15.0(16) . . C42 C64 C65 C66 -153.0(9) . . C44 C45 C65 C64 2(2) . . C46 C45 C65 C64 -148.8(13) . . C44 C45 C65 C66 155.3(11) . . C46 C45 C65 C66 4.0(19) . . C64 C65 C66 C67 147.8(12) . . C45 C65 C66 C67 -8.9(16) . . C64 C65 C66 C79 9.8(13) . . C45 C65 C66 C79 -146.9(12) . . C79 C66 C67 C68 -5.1(18) . . C65 C66 C67 C68 -147.1(14) . . C79 C66 C67 C47 152.2(12) . . C65 C66 C67 C47 10.2(19) . . C48 C47 C67 C66 -159.1(13) . . C46 C47 C67 C66 -6.4(19) . . C48 C47 C67 C68 -5(2) . . C46 C47 C67 C68 148.1(16) . . C66 C67 C68 C80 4(2) . . C47 C67 C68 C80 -153.4(15) . . C66 C67 C68 C69 156.5(17) . . C47 C67 C68 C69 -1(3) . . C50 C49 C69 C70 0.4(16) . . C48 C49 C69 C70 146.1(12) . . C50 C49 C69 C68 -144.7(14) . . C48 C49 C69 C68 0.9(19) . . C67 C68 C69 C49 3(3) . . C80 C68 C69 C49 149(2) . . C67 C68 C69 C70 -144.2(17) . . C80 C68 C69 C70 2(3) . . C49 C69 C70 C52 -6.1(19) . . C68 C69 C70 C52 141.1(14) . . C49 C69 C70 C71 -145.3(11) . . C68 C69 C70 C71 2.0(19) . . C53 C52 C70 C69 -142.8(12) . . C51 C52 C70 C69 4.1(16) . . C53 C52 C70 C71 0.7(11) . . C51 C52 C70 C71 147.6(8) . . C69 C70 C71 C81 -3.4(17) . . C52 C70 C71 C81 -148.8(9) . . C69 C70 C71 C72 141.6(11) . . C52 C70 C71 C72 -3.8(11) . . C81 C71 C72 C73 11.4(16) . . C70 C71 C72 C73 -137.9(13) . . C81 C71 C72 C53 154.6(8) . . C70 C71 C72 C53 5.3(11) . . C54 C53 C72 C73 -2.4(13) . . C52 C53 C72 C73 144.4(9) . . C54 C53 C72 C71 -151.6(10) . . C52 C53 C72 C71 -4.8(10) . . C71 C72 C73 C56 141.5(13) . . C53 C72 C73 C56 1.2(18) . . C71 C72 C73 C74 -16.5(16) . . C53 C72 C73 C74 -156.9(8) . . C55 C56 C73 C72 2.8(18) . . C57 C56 C73 C72 -149.5(10) . . C55 C56 C73 C74 161.0(8) . . C57 C56 C73 C74 8.7(16) . . C72 C73 C74 C75 154.3(9) . . C56 C73 C74 C75 -7.4(14) . . C72 C73 C74 C82 8.7(14) . . C56 C73 C74 C82 -153.0(11) . . C82 C74 C75 C76 -1.4(14) . . C73 C74 C75 C76 -148.6(11) . . C82 C74 C75 C58 149.7(11) . . C73 C74 C75 C58 2.4(12) . . C59 C58 C75 C74 -152.0(8) . . C57 C58 C75 C74 2.1(11) . . C59 C58 C75 C76 -6.1(15) . . C57 C58 C75 C76 148.0(12) . . C74 C75 C76 C77 3.6(16) . . C58 C75 C76 C77 -147.9(10) . . C74 C75 C76 C61 147.0(12) . . C58 C75 C76 C61 -5(2) . . C60 C61 C76 C75 9.1(19) . . C62 C61 C76 C75 -140.0(13) . . C60 C61 C76 C77 148.4(13) . . C62 C61 C76 C77 -1(2) . . C75 C76 C77 C78 140.4(11) . . C61 C76 C77 C78 -1(2) . . C75 C76 C77 C82 -4.7(19) . . C61 C76 C77 C82 -146.2(15) . . C62 C63 C78 C79 147.1(13) . . C64 C63 C78 C79 1.4(16) . . C62 C63 C78 C77 1.9(18) . . C64 C63 C78 C77 -143.8(11) . . C76 C77 C78 C79 -144.3(13) . . C82 C77 C78 C79 -4.0(16) . . C76 C77 C78 C63 0.6(17) . . C82 C77 C78 C63 141.0(13) . . C63 C78 C79 C80 -145.1(14) . . C77 C78 C79 C80 2.1(18) . . C63 C78 C79 C66 -5.2(16) . . C77 C78 C79 C66 142.0(11) . . C67 C66 C79 C78 -141.4(13) . . C65 C66 C79 C78 -0.4(17) . . C67 C66 C79 C80 4.2(14) . . C65 C66 C79 C80 145.2(12) . . C67 C68 C80 C81 144.8(16) . . C69 C68 C80 C81 -4(3) . . C67 C68 C80 C79 -1(2) . . C69 C68 C80 C79 -150.4(19) . . C78 C79 C80 C81 2(2) . . C66 C79 C80 C81 -144.5(15) . . C78 C79 C80 C68 144.8(16) . . C66 C79 C80 C68 -1.8(18) . . C68 C80 C81 C82 -144.4(17) . . C79 C80 C81 C82 -4(2) . . C68 C80 C81 C71 3(2) . . C79 C80 C81 C71 143.4(14) . . C70 C71 C81 C82 145.6(13) . . C72 C71 C81 C82 2.3(16) . . C70 C71 C81 C80 0.6(17) . . C72 C71 C81 C80 -142.7(12) . . C80 C81 C82 C77 2(2) . . C71 C81 C82 C77 -144.3(13) . . C80 C81 C82 C74 138.1(14) . . C71 C81 C82 C74 -8(2) . . C78 C77 C82 C81 2(2) . . C76 C77 C82 C81 146.0(15) . . C78 C77 C82 C74 -140.3(10) . . C76 C77 C82 C74 3.5(17) . . C75 C74 C82 C81 -145.2(12) . . C73 C74 C82 C81 2.6(19) . . C75 C74 C82 C77 -1.3(15) . . C73 C74 C82 C77 146.4(10) . . N3 Ni1 N1 C84 88.7(3) . 6 N2 Ni1 N1 C84 177.5(3) . 6 N2 Ni1 N1 C84 -0.2(3) 6 6 N3 Ni1 N1 C84 -88.7(3) . . N2 Ni1 N1 C84 0.2(3) . . N2 Ni1 N1 C84 -177.5(3) 6 . N1 Ni1 N2 C86 0.5(2) . . N3 Ni1 N2 C86 178.1(2) . . N2 Ni1 N2 C86 89(3) 6 . N1 Ni1 N2 C89 -177.8(2) . . N3 Ni1 N2 C89 -0.1(2) . . N2 Ni1 N2 C89 -90(3) 6 . N1 Ni1 N3 C91 -88.1(3) . 6 N2 Ni1 N3 C91 -176.9(3) . 6 N2 Ni1 N3 C91 0.7(3) 6 6 N1 Ni1 N3 C91 88.1(3) . . N2 Ni1 N3 C91 -0.7(3) . . N2 Ni1 N3 C91 176.9(3) 6 . C84 N1 C84 C85 -179.55(17) 6 . Ni1 N1 C84 C85 -1.7(4) . . C84 N1 C84 C83 -1.1(4) 6 . Ni1 N1 C84 C83 176.7(2) . . C83 C83 C84 C85 179.2(2) 6 . C93 C83 C84 C85 2.0(4) . . C83 C83 C84 N1 0.7(2) 6 . C93 C83 C84 N1 -176.5(3) . . N1 C84 C85 C86 2.8(4) . . C83 C84 C85 C86 -175.5(2) . . C89 N2 C86 C85 178.9(2) . . Ni1 N2 C86 C85 0.3(4) . . C89 N2 C86 C87 0.8(3) . . Ni1 N2 C86 C87 -177.76(17) . . C84 C85 C86 N2 -2.1(4) . . C84 C85 C86 C87 175.8(3) . . N2 C86 C87 C88 -0.8(3) . . C85 C86 C87 C88 -179.0(2) . . N2 C86 C87 C95 176.8(3) . . C85 C86 C87 C95 -1.3(4) . . C86 C87 C88 C89 0.4(3) . . C95 C87 C88 C89 -177.0(3) . . C86 C87 C88 C97 178.8(3) . . C95 C87 C88 C97 1.3(5) . . C86 N2 C89 C90 -178.9(2) . . Ni1 N2 C89 C90 -0.4(4) . . C86 N2 C89 C88 -0.5(3) . . Ni1 N2 C89 C88 178.05(17) . . C87 C88 C89 N2 0.0(3) . . C97 C88 C89 N2 -178.4(2) . . C87 C88 C89 C90 178.5(2) . . C97 C88 C89 C90 0.0(4) . . N2 C89 C90 C91 1.7(4) . . C88 C89 C90 C91 -176.5(2) . . C89 C90 C91 N3 -2.6(4) . . C89 C90 C91 C92 176.3(2) . . C91 N3 C91 C90 179.05(16) 6 . Ni1 N3 C91 C90 2.1(4) . . C91 N3 C91 C92 0.1(4) 6 . Ni1 N3 C91 C92 -176.9(2) . . C90 C91 C92 C92 -179.1(2) . 6 N3 C91 C92 C92 0.0(2) . 6 C90 C91 C92 C99 -3.9(4) . . N3 C91 C92 C99 175.2(2) . . C83 C83 C93 C94 -102.5(2) 6 . C84 C83 C93 C94 74.0(4) . . C88 C87 C95 C96 101.1(4) . . C86 C87 C95 C96 -75.9(4) . . C87 C88 C97 C98 -101.5(3) . . C89 C88 C97 C98 76.6(4) . . C92 C92 C99 C100 94.6(2) 6 . C91 C92 C99 C100 -79.4(3) . . C106 C101 C102 C103 0.0 . . C101 C102 C103 C104 0.0 . . C102 C103 C104 C105 0.0 . . C103 C104 C105 C106 0.0 . . C102 C101 C106 C105 0.0 . . C104 C105 C106 C101 0.0 . . C112 C107 C108 C109 0.0 . . C107 C108 C109 C110 0.0 . . C108 C109 C110 C111 0.0 . . C109 C110 C111 C112 0.0 . . C110 C111 C112 C107 0.0 . . C108 C107 C112 C111 0.0 . .