data_mer9-10p7_P21-3 _audit_creation_date 2020-02-14 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 29.7618 _cell_length_b 10.4487 _cell_length_c 10.5268 _cell_angle_alpha 90.0000 _cell_angle_beta 73.6361 _cell_angle_gamma 90.0000 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 C1 C 0.57067 0.71363 0.39018 0.00000 Uiso 1.00 C2 C 0.54279 0.60997 0.48499 0.00000 Uiso 1.00 C3 C 0.51668 0.71565 0.57978 0.00000 Uiso 1.00 C4 C 0.53572 0.81446 0.46890 0.00000 Uiso 1.00 C5 C 0.69293 0.77412 0.30734 0.00000 Uiso 1.00 C6 C 0.66125 0.66077 0.29497 0.00000 Uiso 1.00 C7 C 0.62075 0.72955 0.39637 0.00000 Uiso 1.00 C8 C 0.64790 0.85488 0.35126 0.00000 Uiso 1.00 C9 C 0.79263 0.84344 0.27507 0.00000 Uiso 1.00 C10 C 0.78027 0.74735 0.17893 0.00000 Uiso 1.00 C11 C 0.73389 0.82071 0.19463 0.00000 Uiso 1.00 C12 C 0.75797 0.93638 0.23867 0.00000 Uiso 1.00 C13 C 0.90082 0.92031 0.33486 0.00000 Uiso 1.00 C14 C 0.85519 0.99194 0.33850 0.00000 Uiso 1.00 C15 C 0.84321 0.88315 0.25468 0.00000 Uiso 1.00 C16 C 0.87644 0.79754 0.30646 0.00000 Uiso 1.00 C17 C 0.98270 0.98439 0.50979 0.00000 Uiso 1.00 C18 C 0.94121 1.05694 0.48141 0.00000 Uiso 1.00 C19 C 0.92096 0.92749 0.45188 0.00000 Uiso 1.00 C20 C 0.96951 0.86682 0.43843 0.00000 Uiso 1.00 C21 C 1.00176 0.97587 0.82784 0.00000 Uiso 1.00 C22 C 0.98527 1.07466 0.74225 0.00000 Uiso 1.00 C23 C 0.97582 0.96379 0.65680 0.00000 Uiso 1.00 C24 C 1.01047 0.88300 0.70868 0.00000 Uiso 1.00 C25 C 0.46398 0.70153 0.63349 0.00000 Uiso 1.00 C26 C 0.44262 0.62374 0.76032 0.00000 Uiso 1.00 C27 C 0.40063 0.71616 0.79198 0.00000 Uiso 1.00 C28 C 0.43323 0.81400 0.70201 0.00000 Uiso 1.00 C29 C 0.37453 0.75232 0.93330 0.00000 Uiso 1.00 C30 C 0.34405 0.64397 1.01390 0.00000 Uiso 1.00 C31 C 0.30095 0.70240 0.98166 0.00000 Uiso 1.00 C32 C 0.32906 0.82731 0.94246 0.00000 Uiso 1.00 C33 C 0.25492 0.71217 1.08909 0.00000 Uiso 1.00 C34 C 0.21217 0.76099 1.04813 0.00000 Uiso 1.00 C35 C 0.18099 0.66419 1.14656 0.00000 Uiso 1.00 C36 C 0.22671 0.59092 1.14377 0.00000 Uiso 1.00 C37 C 0.14208 0.59272 1.11417 0.00000 Uiso 1.00 C38 C 0.12578 0.60986 1.00952 0.00000 Uiso 1.00 H39 H 0.56983 0.70303 0.28726 0.00000 Uiso 1.00 H40 H 0.56315 0.54170 0.52541 0.00000 Uiso 1.00 H41 H 0.51927 0.55574 0.44081 0.00000 Uiso 1.00 H42 H 0.53305 0.73104 0.66041 0.00000 Uiso 1.00 H43 H 0.50950 0.84195 0.41846 0.00000 Uiso 1.00 H44 H 0.55077 0.90189 0.49703 0.00000 Uiso 1.00 H45 H 0.70521 0.75634 0.39549 0.00000 Uiso 1.00 H46 H 0.67103 0.56449 0.31851 0.00000 Uiso 1.00 H47 H 0.65497 0.65836 0.19683 0.00000 Uiso 1.00 H48 H 0.62268 0.70815 0.49758 0.00000 Uiso 1.00 H49 H 0.63897 0.89694 0.26544 0.00000 Uiso 1.00 H50 H 0.64588 0.93053 0.42495 0.00000 Uiso 1.00 H51 H 0.77750 0.81034 0.37783 0.00000 Uiso 1.00 H52 H 0.77899 0.64562 0.20386 0.00000 Uiso 1.00 H53 H 0.80394 0.75932 0.07836 0.00000 Uiso 1.00 H54 H 0.72351 0.83498 0.10366 0.00000 Uiso 1.00 H55 H 0.77573 0.99758 0.15447 0.00000 Uiso 1.00 H56 H 0.73627 0.99684 0.31740 0.00000 Uiso 1.00 H57 H 0.92783 0.94819 0.24359 0.00000 Uiso 1.00 H58 H 0.85820 1.08929 0.29859 0.00000 Uiso 1.00 H59 H 0.83083 0.99290 0.43873 0.00000 Uiso 1.00 H60 H 0.85988 0.90350 0.14937 0.00000 Uiso 1.00 H61 H 0.85764 0.74818 0.39859 0.00000 Uiso 1.00 H62 H 0.89755 0.72716 0.23834 0.00000 Uiso 1.00 H63 H 1.01764 1.02456 0.46241 0.00000 Uiso 1.00 H64 H 0.95214 1.11785 0.39310 0.00000 Uiso 1.00 H65 H 0.91904 1.11427 0.56297 0.00000 Uiso 1.00 H66 H 0.89544 0.89200 0.54261 0.00000 Uiso 1.00 H67 H 0.97021 0.77272 0.48416 0.00000 Uiso 1.00 H68 H 0.99062 0.86143 0.33443 0.00000 Uiso 1.00 H69 H 0.97172 0.94170 0.90844 0.00000 Uiso 1.00 H70 H 1.01527 1.13243 0.68539 0.00000 Uiso 1.00 H71 H 0.95657 1.14013 0.78966 0.00000 Uiso 1.00 H72 H 0.94015 0.92711 0.70203 0.00000 Uiso 1.00 H73 H 1.00244 0.78139 0.72904 0.00000 Uiso 1.00 H74 H 1.04652 0.89124 0.64350 0.00000 Uiso 1.00 H75 H 0.44940 0.66569 0.55452 0.00000 Uiso 1.00 H76 H 0.46341 0.63412 0.83127 0.00000 Uiso 1.00 H77 H 0.43574 0.52183 0.75028 0.00000 Uiso 1.00 H78 H 0.37526 0.68097 0.74094 0.00000 Uiso 1.00 H79 H 0.41829 0.87734 0.64160 0.00000 Uiso 1.00 H80 H 0.45147 0.87348 0.75841 0.00000 Uiso 1.00 H81 H 0.39813 0.79853 0.98314 0.00000 Uiso 1.00 H82 H 0.34162 0.65061 1.11990 0.00000 Uiso 1.00 H83 H 0.35325 0.54517 0.98174 0.00000 Uiso 1.00 H84 H 0.29576 0.65471 0.89345 0.00000 Uiso 1.00 H85 H 0.32625 0.87760 0.85350 0.00000 Uiso 1.00 H86 H 0.32086 0.89565 1.02503 0.00000 Uiso 1.00 H87 H 0.25931 0.76960 1.17273 0.00000 Uiso 1.00 H88 H 0.21557 0.73802 0.94410 0.00000 Uiso 1.00 H89 H 0.20327 0.86241 1.06332 0.00000 Uiso 1.00 H90 H 0.16712 0.71128 1.24327 0.00000 Uiso 1.00 H91 H 0.22982 0.55410 1.23840 0.00000 Uiso 1.00 H92 H 0.23417 0.51247 1.07151 0.00000 Uiso 1.00 H93 H 0.12636 0.51983 1.18756 0.00000 Uiso 1.00 H94 H 0.09699 0.55251 0.99549 0.00000 Uiso 1.00 H95 H 0.14040 0.68142 0.93422 0.00000 Uiso 1.00 C96 C 1.52523 1.30380 0.89785 0.00000 Uiso 1.00 C97 C 1.55271 1.20122 0.80047 0.00000 Uiso 1.00 C98 C 1.57689 1.30686 0.70264 0.00000 Uiso 1.00 C99 C 1.55295 1.40927 0.80531 0.00000 Uiso 1.00 C100 C 1.40256 1.27899 1.04256 0.00000 Uiso 1.00 C101 C 1.44327 1.18772 0.97769 0.00000 Uiso 1.00 C102 C 1.47275 1.30500 0.91626 0.00000 Uiso 1.00 C103 C 1.43986 1.38512 1.02767 0.00000 Uiso 1.00 C104 C 1.29656 1.22707 1.17428 0.00000 Uiso 1.00 C105 C 1.33679 1.13111 1.16266 0.00000 Uiso 1.00 C106 C 1.36939 1.24204 1.17579 0.00000 Uiso 1.00 C107 C 1.32534 1.32677 1.22655 0.00000 Uiso 1.00 C108 C 1.17717 1.13573 1.26594 0.00000 Uiso 1.00 C109 C 1.20451 1.26329 1.24623 0.00000 Uiso 1.00 C110 C 1.24798 1.18973 1.25979 0.00000 Uiso 1.00 C111 C 1.22499 1.06713 1.22587 0.00000 Uiso 1.00 C112 C 1.07308 1.06344 1.17890 0.00000 Uiso 1.00 C113 C 1.09712 1.18590 1.21020 0.00000 Uiso 1.00 C114 C 1.14319 1.10906 1.18551 0.00000 Uiso 1.00 C115 C 1.11300 0.98641 1.20999 0.00000 Uiso 1.00 C116 C 1.04213 1.01602 0.87945 0.00000 Uiso 1.00 C117 C 1.03557 1.12245 0.98521 0.00000 Uiso 1.00 C118 C 1.07362 1.05502 1.03437 0.00000 Uiso 1.00 C119 C 1.06069 0.93076 0.97305 0.00000 Uiso 1.00 C120 C 1.63001 1.31263 0.66066 0.00000 Uiso 1.00 C121 C 1.66117 1.20675 0.57815 0.00000 Uiso 1.00 C122 C 1.69627 1.31263 0.51229 0.00000 Uiso 1.00 C123 C 1.65459 1.40574 0.54974 0.00000 Uiso 1.00 C124 C 1.72557 1.30354 0.36885 0.00000 Uiso 1.00 C125 C 1.77256 1.23206 0.34743 0.00000 Uiso 1.00 C126 C 1.79966 1.36133 0.32634 0.00000 Uiso 1.00 C127 C 1.75352 1.42602 0.31703 0.00000 Uiso 1.00 H128 H 1.53251 1.30062 0.99441 0.00000 Uiso 1.00 H129 H 1.53085 1.13582 0.76225 0.00000 Uiso 1.00 H130 H 1.57676 1.14399 0.83885 0.00000 Uiso 1.00 H131 H 1.56321 1.30806 0.61600 0.00000 Uiso 1.00 H132 H 1.57775 1.46045 0.84699 0.00000 Uiso 1.00 H133 H 1.53168 1.48018 0.77148 0.00000 Uiso 1.00 H134 H 1.38231 1.29773 0.97098 0.00000 Uiso 1.00 H135 H 1.43743 1.11222 0.91170 0.00000 Uiso 1.00 H136 H 1.45749 1.14342 1.05310 0.00000 Uiso 1.00 H137 H 1.46565 1.32818 0.82160 0.00000 Uiso 1.00 H138 H 1.45312 1.39039 1.11514 0.00000 Uiso 1.00 H139 H 1.43076 1.48199 1.00384 0.00000 Uiso 1.00 H140 H 1.29532 1.25397 1.07418 0.00000 Uiso 1.00 H141 H 1.34774 1.07584 1.07072 0.00000 Uiso 1.00 H142 H 1.32948 1.06400 1.24570 0.00000 Uiso 1.00 H143 H 1.38892 1.22560 1.24860 0.00000 Uiso 1.00 H144 H 1.31425 1.33227 1.33520 0.00000 Uiso 1.00 H145 H 1.32665 1.42424 1.18743 0.00000 Uiso 1.00 H146 H 1.16028 1.12176 1.37235 0.00000 Uiso 1.00 H147 H 1.19081 1.34117 1.31614 0.00000 Uiso 1.00 H148 H 1.20998 1.30031 1.14519 0.00000 Uiso 1.00 H149 H 1.24735 1.18599 1.36486 0.00000 Uiso 1.00 H150 H 1.23638 1.04775 1.11895 0.00000 Uiso 1.00 H151 H 1.22891 0.97882 1.27787 0.00000 Uiso 1.00 H152 H 1.03781 1.04457 1.24452 0.00000 Uiso 1.00 H153 H 1.08358 1.21315 1.31516 0.00000 Uiso 1.00 H154 H 1.09741 1.27118 1.14879 0.00000 Uiso 1.00 H155 H 1.16203 1.11445 1.07911 0.00000 Uiso 1.00 H156 H 1.12620 0.90227 1.14840 0.00000 Uiso 1.00 H157 H 1.10320 0.95757 1.31459 0.00000 Uiso 1.00 H158 H 1.07217 1.04187 0.79437 0.00000 Uiso 1.00 H159 H 1.00102 1.11536 1.05876 0.00000 Uiso 1.00 H160 H 1.04123 1.22234 0.95289 0.00000 Uiso 1.00 H161 H 1.10820 1.08692 0.97152 0.00000 Uiso 1.00 H162 H 1.08886 0.86291 0.92820 0.00000 Uiso 1.00 H163 H 1.03222 0.87841 1.04385 0.00000 Uiso 1.00 H164 H 1.64256 1.33081 0.74842 0.00000 Uiso 1.00 H165 H 1.64469 1.16310 0.50701 0.00000 Uiso 1.00 H166 H 1.67350 1.13004 0.63105 0.00000 Uiso 1.00 H167 H 1.71927 1.33296 0.57612 0.00000 Uiso 1.00 H168 H 1.66085 1.50460 0.57470 0.00000 Uiso 1.00 H169 H 1.63637 1.40806 0.47202 0.00000 Uiso 1.00 H170 H 1.70419 1.26928 0.30604 0.00000 Uiso 1.00 H171 H 1.78182 1.17728 0.25473 0.00000 Uiso 1.00 H172 H 1.77542 1.16781 0.42732 0.00000 Uiso 1.00 C173 C 1.81974 1.40662 0.43474 0.00000 Uiso 1.00 H174 H 1.74189 1.51418 0.37278 0.00000 Uiso 1.00 H175 H 1.75502 1.44389 0.21318 0.00000 Uiso 1.00 H176 H 1.82765 1.36504 0.23296 0.00000 Uiso 1.00 C177 C 1.83956 1.32932 0.50518 0.00000 Uiso 1.00 H178 H 1.81928 1.51002 0.45103 0.00000 Uiso 1.00 H179 H 1.85399 1.36689 0.58184 0.00000 Uiso 1.00 H180 H 1.84163 1.22629 0.48961 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 C2 1.546 . S C1 C4 1.547 . S C1 C7 1.519 . S C1 H39 1.096 . S C2 C3 1.543 . S C2 H40 1.097 . S C2 H41 1.100 . S C3 C4 1.542 . S C3 C25 1.517 . S C3 H42 1.103 . S C4 H43 1.099 . S C4 H44 1.094 . S C5 C6 1.542 . S C5 C8 1.540 . S C5 C11 1.522 . S C5 H45 1.105 . S C6 C7 1.544 . S C6 H46 1.095 . S C6 H47 1.101 . S C7 C8 1.542 . S C7 H48 1.106 . S C8 H49 1.102 . S C8 H50 1.097 . S C9 C10 1.542 . S C9 C12 1.542 . S C9 C15 1.517 . S C9 H51 1.104 . S C10 C11 1.546 . S C10 H52 1.093 . S C10 H53 1.101 . S C11 C12 1.541 . S C11 H54 1.096 . S C12 H55 1.100 . S C12 H56 1.096 . S C13 C14 1.542 . S C13 C16 1.544 . S C13 C19 1.516 . S C13 H57 1.104 . S C14 C15 1.541 . S C14 H58 1.095 . S C14 H59 1.099 . S C15 C16 1.543 . S C15 H60 1.100 . S C16 H61 1.102 . S C16 H62 1.093 . S C17 C18 1.548 . S C17 C20 1.547 . S C17 C23 1.518 . S C17 H63 1.102 . S C18 C19 1.548 . S C18 H64 1.098 . S C18 H65 1.101 . S C19 C20 1.547 . S C19 H66 1.104 . S C20 H67 1.097 . S C20 H68 1.100 . S C21 C22 1.539 . S C21 C24 1.549 . S C21 H69 1.104 . S C21 C116 1.511 . S C22 C23 1.540 . S C22 H70 1.104 . S C22 H71 1.098 . S C23 C24 1.547 . S C23 H72 1.103 . S C24 H73 1.096 . S C24 H74 1.102 . S C25 C26 1.539 . S C25 C28 1.538 . S C25 H75 1.106 . S C26 C27 1.540 . S C26 H76 1.101 . S C26 H77 1.095 . S C27 C28 1.538 . S C27 C29 1.519 . S C27 H78 1.106 . S C28 H79 1.095 . S C28 H80 1.102 . S C29 C30 1.546 . S C29 C32 1.543 . S C29 H81 1.100 . S C30 C31 1.542 . S C30 H82 1.100 . S C30 H83 1.097 . S C31 C32 1.542 . S C31 C33 1.514 . S C31 H84 1.102 . S C32 H85 1.097 . S C32 H86 1.098 . S C33 C34 1.541 . S C33 C36 1.539 . S C33 H87 1.103 . S C34 C35 1.554 . S C34 H88 1.098 . S C34 H89 1.093 . S C35 C36 1.554 . S C35 C37 1.496 . S C35 H90 1.101 . S C36 H91 1.096 . S C36 H92 1.098 . S C37 C38 1.335 . D C37 H93 1.092 . S C38 H94 1.089 . S C38 H95 1.087 . S C96 C97 1.548 . S C96 C99 1.546 . S C96 C102 1.519 . S C96 H128 1.098 . S C97 C98 1.542 . S C97 H129 1.095 . S C97 H130 1.094 . S C98 C99 1.545 . S C98 C120 1.518 . S C98 H131 1.099 . S C99 H132 1.098 . S C99 H133 1.097 . S C100 C101 1.542 . S C100 C103 1.545 . S C100 C106 1.520 . S C100 H134 1.107 . S C101 C102 1.539 . S C101 H135 1.097 . S C101 H136 1.101 . S C102 C103 1.545 . S C102 H137 1.102 . S C103 H138 1.101 . S C103 H139 1.095 . S C104 C105 1.540 . S C104 C107 1.545 . S C104 C110 1.523 . S C104 H140 1.101 . S C105 C106 1.543 . S C105 H141 1.095 . S C105 H142 1.094 . S C106 C107 1.547 . S C106 H143 1.098 . S C107 H144 1.099 . S C107 H145 1.095 . S C108 C109 1.545 . S C108 C111 1.542 . S C108 C114 1.516 . S C108 H146 1.101 . S C109 C110 1.545 . S C109 H147 1.096 . S C109 H148 1.100 . S C110 C111 1.541 . S C110 H149 1.102 . S C111 H150 1.099 . S C111 H151 1.096 . S C112 C113 1.546 . S C112 C115 1.544 . S C112 C118 1.519 . S C112 H152 1.100 . S C113 C114 1.547 . S C113 H153 1.101 . S C113 H154 1.099 . S C114 C115 1.545 . S C114 H155 1.104 . S C115 H156 1.097 . S C115 H157 1.099 . S C116 C117 1.547 . S C116 C119 1.541 . S C116 H158 1.106 . S C117 C118 1.542 . S C117 H159 1.102 . S C117 H160 1.096 . S C118 C119 1.546 . S C118 H161 1.106 . S C119 H162 1.098 . S C119 H163 1.103 . S C120 C121 1.544 . S C120 C123 1.537 . S C120 H164 1.106 . S C121 C122 1.545 . S C121 H165 1.103 . S C121 H166 1.096 . S C122 C123 1.538 . S C122 C124 1.519 . S C122 H167 1.107 . S C123 H168 1.095 . S C123 H169 1.102 . S C124 C125 1.545 . S C124 C127 1.540 . S C124 H170 1.099 . S C125 C126 1.557 . S C125 H171 1.097 . S C125 H172 1.098 . S C126 C127 1.558 . S C126 C173 1.506 . S C126 H176 1.096 . S C127 H174 1.095 . S C127 H175 1.097 . S C173 C177 1.340 . D C173 H178 1.093 . S C177 H179 1.089 . S C177 H180 1.088 . S