beta-M1 # CIF files relative to the beta-M1 predicted structure _cell_length_a 18.57904 _cell_length_b 5.93357 _cell_length_c 29.05783 _cell_angle_alpha 90.000 _cell_angle_beta 101.729 _cell_angle_gamma 90.000 _cell_formula_units_Z 2 _symmetry_equiv_pos_as_xyz -x,y+1/2,-z _symmetry_space_group_name_H-M 'P 21 ' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0.294936 0.284163 0.942247 C 0.223105 0.275347 0.951450 H 0.177071 0.221743 0.924877 C 0.339138 0.408040 1.023296 H 0.384622 0.453455 1.050947 C 0.266691 0.414607 1.031369 O 0.250171 0.490032 1.072915 C 0.208663 0.342637 0.995160 C 0.129517 0.347178 1.001820 H 0.125691 0.427749 1.034900 H 0.113722 0.171820 1.005185 N 0.076871 0.459473 0.964225 C 0.088441 0.658738 0.943883 O 0.142991 0.781036 0.950862 C 0.006712 0.386889 0.950436 O -0.021606 0.216672 0.963035 C 0.018714 0.716210 0.911345 C -0.032402 0.554212 0.916511 C 0.001983 0.902364 0.881094 H 0.041919 1.029910 0.877342 C -0.107069 0.564931 0.893274 H -0.147576 0.441499 0.898316 C -0.124024 0.752167 0.862904 C -0.071996 0.910728 0.857279 C -0.195010 0.825406 0.833104 O -0.254207 0.727014 0.830152 C -0.109588 1.084201 0.824707 O -0.078524 1.252881 0.813680 N -0.181244 1.022769 0.812788 C -0.237391 1.159636 0.782529 H -0.233863 1.332400 0.795456 H -0.292343 1.102961 0.784976 C -0.231050 1.155356 0.731147 C -0.262276 0.973742 0.702771 H -0.289868 0.844471 0.718697 C -0.255819 0.957273 0.655218 O -0.285834 0.783216 0.626070 C -0.191948 1.325073 0.712464 O -0.163910 1.503007 0.741019 C -0.184204 1.306788 0.665222 H -0.155659 1.435583 0.649711 C -0.214954 1.123867 0.636944 C -0.202274 1.107438 0.586894 H -0.234987 1.238275 0.565983 H -0.222902 0.948393 0.570543 N -0.124617 1.126667 0.584172 C -0.096623 1.297696 0.562272 O -0.128434 1.461551 0.541330 C -0.074087 0.965405 0.600398 O -0.081339 0.787921 0.620962 C -0.017989 1.243059 0.564564 C -0.004383 1.039116 0.587750 C 0.036054 1.360793 0.546257 H 0.025216 1.518684 0.527594 C 0.064561 0.930117 0.595249 H 0.074855 0.769323 0.612880 C 0.105218 1.252383 0.554073 C 0.118636 1.048275 0.577161 C 0.195813 0.985236 0.576803 O 0.225549 0.811670 0.594547 C 0.174057 1.317884 0.539127 O 0.180477 1.486746 0.515785 N 0.223510 1.151847 0.553552 C 0.296568 1.143879 0.541858 H 0.303055 1.278408 0.517408 H 0.300048 0.987660 0.522660 C 0.359556 1.163999 0.584458 C 0.416408 1.001644 0.592710 O 0.414295 0.829614 0.560546 C 0.471588 1.020127 0.633958 H 0.513569 0.893595 0.642634 C 0.360841 1.347126 0.615627 H 0.318381 1.473452 0.607350 C 0.417232 1.368184 0.656244 O 0.421645 1.545694 0.687280 C 0.472296 1.200524 0.665522 C 0.531871 1.207641 0.710120 H 0.541224 1.380738 0.722286 H 0.583819 1.155118 0.701432 N 0.515017 1.069511 0.748466 C 0.465209 1.129695 0.774454 O 0.425679 1.297613 0.771277 C 0.549106 0.872196 0.763110 O 0.596108 0.771881 0.746708 C 0.520422 0.798702 0.804873 C 0.468396 0.955561 0.811165 C 0.429207 0.943085 0.847751 H 0.389997 1.069214 0.852872 C 0.539002 0.611150 0.835017 H 0.579860 0.488347 0.830307 C 0.446952 0.755576 0.877542 C 0.498420 0.596814 0.871254 C 0.498889 0.422875 0.907965 O 0.536880 0.251746 0.912213 C 0.417491 0.687185 0.919206 O 0.376424 0.802696 0.937681 N 0.449074 0.486757 0.933602 C 0.433205 0.351675 0.972725 H 0.469051 0.409037 1.004962 H 0.447965 0.176714 0.968294 C 0.353594 0.347527 0.979129 C -0.106018 1.629720 0.728361 H -0.079948 1.733313 0.757997 H -0.063554 1.521272 0.719311 H -0.126637 1.742348 0.699111 C -0.337401 0.638926 0.641364 H -0.359781 0.520496 0.613445 H -0.312942 0.540883 0.672190 H -0.382859 0.734673 0.649778 C 0.357126 1.674734 0.686742 H 0.364948 1.779920 0.718072 H 0.309349 1.568125 0.686915 H 0.345776 1.786145 0.656404 C 0.478248 0.695135 0.562881 H 0.469834 0.580285 0.532989 H 0.489830 0.592666 0.594633 H 0.526240 0.798484 0.561268 C 0.300325 0.644159 1.099829 H 0.274155 0.727302 1.125536 H 0.316627 0.776216 1.077880 H 0.349051 0.557541 1.119013 O 0.310179 0.237368 0.898707 C 0.250744 0.171446 0.862154 H 0.270227 0.144869 0.829658 H 0.208474 0.301591 0.855042 H 0.226373 0.013622 0.870783