|||)) Welcome to CPL M0.15.9 |||\\ Renz Research, Inc. Direct cell parameters: 207.72, 257.69, 274.5, 90.0, 90.0, 90.0 Space group: P212121 Without information from self-rotation: Possible number of molecules in an asymmetric unit: 29.0 Solvent content (%): 49.9735119191 Matthew's coefficient (A^3/Da): 2.37415754485 Possible number of molecules in an asymmetric unit: 28.0 Solvent content (%): 51.6985632322 Matthew's coefficient (A^3/Da): 2.45894888574 Possible number of molecules in an asymmetric unit: 30.0 Solvent content (%): 48.2484606059 Matthew's coefficient (A^3/Da): 2.29501896002 Possible number of molecules in an asymmetric unit: 27.0 Solvent content (%): 53.4236145453 Matthew's coefficient (A^3/Da): 2.55002106669 Possible number of molecules in an asymmetric unit: 31.0 Solvent content (%): 46.5234092928 Matthew's coefficient (A^3/Da): 2.22098609034 Possible number of molecules in an asymmetric unit: 26.0 Solvent content (%): 55.1486658585 Matthew's coefficient (A^3/Da): 2.64809880002 Possible number of molecules in an asymmetric unit: 32.0 Solvent content (%): 44.7983579797 Matthew's coefficient (A^3/Da): 2.15158027502 Possible number of molecules in an asymmetric unit: 25.0 Solvent content (%): 56.8737171716 Matthew's coefficient (A^3/Da): 2.75402275202 Possible number of molecules in an asymmetric unit: 33.0 Solvent content (%): 43.0733066665 Matthew's coefficient (A^3/Da): 2.08638087275 Possible number of molecules in an asymmetric unit: 24.0 Solvent content (%): 58.5987684848 Matthew's coefficient (A^3/Da): 2.86877370003 Possible number of molecules in an asymmetric unit: 34.0 Solvent content (%): 41.3482553534 Matthew's coefficient (A^3/Da): 2.02501672943 Possible number of molecules in an asymmetric unit: 23.0 Solvent content (%): 60.3238197979 Matthew's coefficient (A^3/Da): 2.99350299133 Possible number of molecules in an asymmetric unit: 35.0 Solvent content (%): 39.6232040403 Matthew's coefficient (A^3/Da): 1.96715910859 Possible number of molecules in an asymmetric unit: 22.0 Solvent content (%): 62.048871111 Matthew's coefficient (A^3/Da): 3.12957130912 Possible number of molecules in an asymmetric unit: 36.0 Solvent content (%): 37.8981527271 Matthew's coefficient (A^3/Da): 1.91251580002 Possible number of molecules in an asymmetric unit: 21.0 Solvent content (%): 63.7739224242 Matthew's coefficient (A^3/Da): 3.27859851431 Possible number of molecules in an asymmetric unit: 37.0 Solvent content (%): 36.173101414 Matthew's coefficient (A^3/Da): 1.8608261838 Possible number of molecules in an asymmetric unit: 20.0 Solvent content (%): 65.4989737373 Matthew's coefficient (A^3/Da): 3.44252844003 Possible number of molecules in an asymmetric unit: 38.0 Solvent content (%): 34.4480501009 Matthew's coefficient (A^3/Da): 1.8118570737 Possible number of molecules in an asymmetric unit: 19.0 Solvent content (%): 67.2240250504 Matthew's coefficient (A^3/Da): 3.6237141474 Possible number of molecules in an asymmetric unit: 39.0 Solvent content (%): 32.7229987877 Matthew's coefficient (A^3/Da): 1.76539920002 Possible number of molecules in an asymmetric unit: 18.0 Solvent content (%): 68.9490763636 Matthew's coefficient (A^3/Da): 3.82503160003 Possible number of molecules in an asymmetric unit: 40.0 Solvent content (%): 30.9979474746 Matthew's coefficient (A^3/Da): 1.72126422002 SOURCE: cpl.io.reflection.__init__ TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Reflection file: ./r1htosf.ent.hkl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ label phys type math type default H index mean None K index mean None L index mean None F linear mean None sigma(F) linear spread 0 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 566316 reflections loaded in. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Loading the Space-group Database ... __________ \ ____ / \ \ / / \ \/ / \ / \/ Yield! .................................................... File /home/renz/code/ccl/lib/symlib is open for read. ............................................................... The space-group #19 is loaded. File /home/renz/code/ccl/lib/symlib read. SOURCE: cpl.Patterson.selfRotation.function.__srf TYPE: general ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Self-rotation function Data file: ./r1htosf.ent.hkl Integration radius (A): 31.9988412237 Resolution (A): 19.9993539849, 5.48865201092 Section normal: c* Polar angle interval: 2 Kappa angle interval: 1 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SOURCE: cpl.ncs.rotational.symmetry.nasymm TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Self-rotation peak(s) found rank psi phi kappa orientation cosine 0.7610 90.0 0.0 60.0 1.0000 0.0000 0.0000 0.7610 90.0 180.0 120.0 -1.0000 0.0000 0.0000 0.7610 30.3 270.0 180.0 -0.0000 -0.5045 0.8634 0.7610 90.0 180.0 60.0 -1.0000 0.0000 0.0000 0.7610 90.0 360.0 120.0 1.0000 -0.0000 0.0000 0.7610 149.7 270.0 180.0 -0.0000 -0.5045 -0.8634 0.7610 90.0 360.0 60.0 1.0000 -0.0000 0.0000 0.7610 90.0 180.0 120.0 -1.0000 0.0000 0.0000 0.7610 59.8 90.0 180.0 0.0000 0.8643 0.5030 0.7610 90.0 180.0 60.0 -1.0000 0.0000 0.0000 0.7610 90.0 0.0 120.0 1.0000 0.0000 0.0000 0.7610 120.2 90.0 180.0 0.0000 0.8643 -0.5030 0.7600 90.0 360.0 60.0 1.0000 -0.0000 0.0000 0.7600 90.0 180.0 120.0 -1.0000 0.0000 0.0000 0.7600 149.7 90.0 180.0 0.0000 0.5045 -0.8634 0.7600 90.0 0.0 60.0 1.0000 0.0000 0.0000 0.7600 90.0 180.0 120.0 -1.0000 0.0000 0.0000 0.7600 59.8 90.0 180.0 0.0000 0.8643 0.5030 0.7600 90.0 180.0 60.0 -1.0000 0.0000 0.0000 0.7600 90.0 0.0 120.0 1.0000 0.0000 0.0000 0.7600 30.3 90.0 180.0 0.0000 0.5045 0.8634 0.7600 90.0 180.0 60.0 -1.0000 0.0000 0.0000 0.7600 90.0 360.0 120.0 1.0000 -0.0000 0.0000 0.7600 120.2 90.0 180.0 0.0000 0.8643 -0.5030 Note: The polar angles psi and phi are pole-dependent. In monoclinic crystal system, b/b*/y-axis is the default pole; in other crystal systems, c*/z-axis is the default pole. User selection may override the default. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SOURCE: cpl.ncs.rotational.symmetry.nasymm TYPE: result ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Rotation symmetry found fold occurrence 2 8 3 8 6 8 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Possible number of molecules in an asymmetric unit: 30.0 Solvent content (%): 48.2484606059 Matthew's coefficient (A^3/Da): 2.29501896002 Possible number of molecules in an asymmetric unit: 24.0 Solvent content (%): 58.5987684848 Matthew's coefficient (A^3/Da): 2.86877370003 Possible number of molecules in an asymmetric unit: 36.0 Solvent content (%): 37.8981527271 Matthew's coefficient (A^3/Da): 1.91251580002 Possible number of molecules in an asymmetric unit: 18.0 Solvent content (%): 68.9490763636 Matthew's coefficient (A^3/Da): 3.82503160003