      Table 1.  Crystal data and structure refinement for jain001. 
  
  
      Identification code               jain001 
  
      Empirical formula                 C21 H28 O2 
  
      Formula weight                    312.43 
  
      Temperature                       120(2) K 
  
      Wavelength                        0.71073 A 
  
      Crystal system, space group       Orthorhombic,  P 21 21 21 
  
      Unit cell dimensions              a = 7.888(3) A   alpha = 90 deg. 
                                        b = 13.457(5) A    beta = 90 deg. 
                                        c = 16.192(7) A   gamma = 90 deg. 
  
      Volume                            1718.7(12) A^3 
  
      Z, Calculated density             4,  1.207 Mg/m^3 
  
      Absorption coefficient            0.075 mm^-1 
  
      F(000)                            680 
  
      Crystal size                      0.19 x 0.16 x 0.05 mm 
  
      Theta range for data collection   1.97 to 28.20 deg. 
  
      Limiting indices                  -10<=h<=10, -16<=k<=17, -20<=l<=21 
  
      Reflections collected / unique    19063 / 2324 [R(int) = 0.0701] 
  
      Completeness to theta = 25.00     100.0 % 
  
      Absorption correction             Semi-empirical from equivalents 
  
      Max. and min. transmission        0.9961 and 0.9295 
  
      Refinement method                 Full-matrix least-squares on F^2 
  
      Data / restraints / parameters    2324 / 0 / 211 
  
      Goodness-of-fit on F^2            1.083 
  
      Final R indices [I>2sigma(I)]     R1 = 0.0489, wR2 = 0.0983 
  
      R indices (all data)              R1 = 0.0744, wR2 = 0.1144 
  
      Largest diff. peak and hole       0.241 and -0.218 e.A^-3 
  
         Table 2.  Atomic coordinates ( x 10^4) and equivalent isotropic 
         displacement parameters (A^2 x 10^3) for jain001. 
         U(eq) is defined as one third of the trace of the orthogonalized 
         Uij tensor. 
  
         ________________________________________________________________ 
  
                         x             y             z           U(eq) 
         ________________________________________________________________ 
  
          C(1)         9073(4)      -1374(2)       -315(2)       27(1) 
          C(2)         9905(4)      -2250(2)       -765(2)       30(1) 
          C(3)        11507(4)      -1943(2)      -1197(2)       29(1) 
          C(4)        12463(4)      -1135(2)       -830(2)       28(1) 
          C(5)        11967(4)       -636(2)       -151(2)       25(1) 
          C(6)        13122(4)        115(2)        240(2)       29(1) 
          C(7)        12229(4)       1091(2)        424(2)       29(1) 
          C(8)        10648(4)        927(2)        950(2)       24(1) 
          C(9)         9436(4)        199(2)        507(2)       23(1) 
          C(10)       10270(4)       -819(2)        276(2)       24(1) 
          C(11)        7750(4)         70(2)        978(2)       29(1) 
          C(12)        6874(4)       1058(2)       1192(2)       29(1) 
          C(13)        8096(4)       1744(2)       1649(2)       26(1) 
          C(14)        9673(4)       1887(2)       1100(2)       26(1) 
          C(15)       10567(4)       2793(2)       1471(2)       32(1) 
          C(16)        9081(4)       3441(2)       1746(2)       31(1) 
          C(17)        7530(4)       2815(2)       1784(2)       30(1) 
          C(18)        8528(4)       1317(2)       2509(2)       34(1) 
          C(19)       10616(4)      -1460(2)       1048(2)       29(1) 
          C(20)        5945(4)       3115(2)       1935(2)       34(1) 
          C(21)        5340(5)       4143(3)       2115(2)       44(1) 
          O(1)        12006(3)      -2378(2)      -1818(1)       41(1) 
          O(2)         9201(3)       4323(2)       1903(2)       43(1) 
         ________________________________________________________________ 
  
           Table 3.  Bond lengths [A] and angles [deg] for jain001. 
           _____________________________________________________________ 
  
            C(1)-C(2)                     1.533(4) 
            C(1)-C(10)                    1.539(4) 
            C(1)-H(1A)                    0.9900 
            C(1)-H(1B)                    0.9900 
            C(2)-C(3)                     1.502(4) 
            C(2)-H(2A)                    0.9900 
            C(2)-H(2B)                    0.9900 
            C(3)-O(1)                     1.229(4) 
            C(3)-C(4)                     1.450(4) 
            C(4)-C(5)                     1.346(4) 
            C(4)-H(4A)                    0.9500 
            C(5)-C(6)                     1.500(4) 
            C(5)-C(10)                    1.527(4) 
            C(6)-C(7)                     1.520(4) 
            C(6)-H(6A)                    0.9900 
            C(6)-H(6B)                    0.9900 
            C(7)-C(8)                     1.526(4) 
            C(7)-H(7A)                    0.9900 
            C(7)-H(7B)                    0.9900 
            C(8)-C(14)                    1.523(4) 
            C(8)-C(9)                     1.545(4) 
            C(8)-H(8A)                    1.0000 
            C(9)-C(11)                    1.542(4) 
            C(9)-C(10)                    1.565(4) 
            C(9)-H(9A)                    1.0000 
            C(10)-C(19)                   1.542(4) 
            C(11)-C(12)                   1.538(4) 
            C(11)-H(11A)                  0.9900 
            C(11)-H(11B)                  0.9900 
            C(12)-C(13)                   1.525(4) 
            C(12)-H(12A)                  0.9900 
            C(12)-H(12B)                  0.9900 
            C(13)-C(17)                   1.524(4) 
            C(13)-C(14)                   1.540(4) 
            C(13)-C(18)                   1.545(4) 
            C(14)-C(15)                   1.532(4) 
            C(14)-H(14A)                  1.0000 
            C(15)-C(16)                   1.527(4) 
            C(15)-H(15A)                  0.9900 
            C(15)-H(15B)                  0.9900 
            C(16)-O(2)                    1.218(4) 
            C(16)-C(17)                   1.487(4) 
            C(17)-C(20)                   1.337(4) 
            C(18)-H(18A)                  0.9800 
            C(18)-H(18B)                  0.9800 
            C(18)-H(18C)                  0.9800 
            C(19)-H(19A)                  0.9800 
            C(19)-H(19B)                  0.9800 
            C(19)-H(19C)                  0.9800 
            C(20)-C(21)                   1.492(4) 
            C(20)-H(20A)                  0.9500 
            C(21)-H(21A)                  0.9800 
            C(21)-H(21B)                  0.9800 
            C(21)-H(21D)                  0.9800 
  
            C(2)-C(1)-C(10)             113.9(2) 
            C(2)-C(1)-H(1A)             108.8 
            C(10)-C(1)-H(1A)            108.8 
            C(2)-C(1)-H(1B)             108.8 
            C(10)-C(1)-H(1B)            108.8 
            H(1A)-C(1)-H(1B)            107.7 
            C(3)-C(2)-C(1)              111.7(2) 
            C(3)-C(2)-H(2A)             109.3 
            C(1)-C(2)-H(2A)             109.3 
            C(3)-C(2)-H(2B)             109.3 
            C(1)-C(2)-H(2B)             109.3 
            H(2A)-C(2)-H(2B)            107.9 
            O(1)-C(3)-C(4)              121.7(3) 
            O(1)-C(3)-C(2)              121.3(3) 
            C(4)-C(3)-C(2)              116.9(3) 
            C(5)-C(4)-C(3)              123.9(3) 
            C(5)-C(4)-H(4A)             118.1 
            C(3)-C(4)-H(4A)             118.1 
            C(4)-C(5)-C(6)              120.3(3) 
            C(4)-C(5)-C(10)             123.0(3) 
            C(6)-C(5)-C(10)             116.7(2) 
            C(5)-C(6)-C(7)              112.6(2) 
            C(5)-C(6)-H(6A)             109.1 
            C(7)-C(6)-H(6A)             109.1 
            C(5)-C(6)-H(6B)             109.1 
            C(7)-C(6)-H(6B)             109.1 
            H(6A)-C(6)-H(6B)            107.8 
            C(6)-C(7)-C(8)              111.3(2) 
            C(6)-C(7)-H(7A)             109.4 
            C(8)-C(7)-H(7A)             109.4 
            C(6)-C(7)-H(7B)             109.4 
            C(8)-C(7)-H(7B)             109.4 
            H(7A)-C(7)-H(7B)            108.0 
            C(14)-C(8)-C(7)             112.3(2) 
            C(14)-C(8)-C(9)             107.4(2) 
            C(7)-C(8)-C(9)              109.8(2) 
            C(14)-C(8)-H(8A)            109.1 
            C(7)-C(8)-H(8A)             109.1 
            C(9)-C(8)-H(8A)             109.1 
            C(11)-C(9)-C(8)             112.1(2) 
            C(11)-C(9)-C(10)            112.5(2) 
            C(8)-C(9)-C(10)             113.9(2) 
            C(11)-C(9)-H(9A)            105.9 
            C(8)-C(9)-H(9A)             105.9 
            C(10)-C(9)-H(9A)            105.9 
            C(5)-C(10)-C(19)            107.6(2) 
            C(5)-C(10)-C(1)             109.5(2) 
            C(19)-C(10)-C(1)            110.0(2) 
            C(5)-C(10)-C(9)             109.6(2) 
            C(19)-C(10)-C(9)            111.8(2) 
            C(1)-C(10)-C(9)             108.4(2) 
            C(12)-C(11)-C(9)            113.7(2) 
            C(12)-C(11)-H(11A)          108.8 
            C(9)-C(11)-H(11A)           108.8 
            C(12)-C(11)-H(11B)          108.8 
            C(9)-C(11)-H(11B)           108.8 
            H(11A)-C(11)-H(11B)         107.7 
            C(13)-C(12)-C(11)           110.4(2) 
            C(13)-C(12)-H(12A)          109.6 
            C(11)-C(12)-H(12A)          109.6 
            C(13)-C(12)-H(12B)          109.6 
            C(11)-C(12)-H(12B)          109.6 
            H(12A)-C(12)-H(12B)         108.1 
            C(17)-C(13)-C(12)           117.1(3) 
            C(17)-C(13)-C(14)           101.6(2) 
            C(12)-C(13)-C(14)           107.8(2) 
            C(17)-C(13)-C(18)           106.6(2) 
            C(12)-C(13)-C(18)           110.6(3) 
            C(14)-C(13)-C(18)           112.9(3) 
            C(8)-C(14)-C(15)            120.3(3) 
            C(8)-C(14)-C(13)            113.2(2) 
            C(15)-C(14)-C(13)           104.2(2) 
            C(8)-C(14)-H(14A)           106.0 
            C(15)-C(14)-H(14A)          106.0 
            C(13)-C(14)-H(14A)          106.0 
            C(16)-C(15)-C(14)           102.4(3) 
            C(16)-C(15)-H(15A)          111.3 
            C(14)-C(15)-H(15A)          111.3 
            C(16)-C(15)-H(15B)          111.3 
            C(14)-C(15)-H(15B)          111.3 
            H(15A)-C(15)-H(15B)         109.2 
            O(2)-C(16)-C(17)            127.4(3) 
            O(2)-C(16)-C(15)            123.9(3) 
            C(17)-C(16)-C(15)           108.7(2) 
            C(20)-C(17)-C(16)           127.3(3) 
            C(20)-C(17)-C(13)           125.9(3) 
            C(16)-C(17)-C(13)           106.8(3) 
            C(13)-C(18)-H(18A)          109.5 
            C(13)-C(18)-H(18B)          109.5 
            H(18A)-C(18)-H(18B)         109.5 
            C(13)-C(18)-H(18C)          109.5 
            H(18A)-C(18)-H(18C)         109.5 
            H(18B)-C(18)-H(18C)         109.5 
            C(10)-C(19)-H(19A)          109.5 
            C(10)-C(19)-H(19B)          109.5 
            H(19A)-C(19)-H(19B)         109.5 
            C(10)-C(19)-H(19C)          109.5 
            H(19A)-C(19)-H(19C)         109.5 
            H(19B)-C(19)-H(19C)         109.5 
            C(17)-C(20)-C(21)           128.0(3) 
            C(17)-C(20)-H(20A)          116.0 
            C(21)-C(20)-H(20A)          116.0 
            C(20)-C(21)-H(21A)          109.5 
            C(20)-C(21)-H(21B)          109.5 
            H(21A)-C(21)-H(21B)         109.5 
            C(20)-C(21)-H(21D)          109.5 
            H(21A)-C(21)-H(21D)         109.5 
            H(21B)-C(21)-H(21D)         109.5 
           _____________________________________________________________ 
  
           Symmetry transformations used to generate equivalent atoms: 
            
  
    Table 4.  Anisotropic displacement parameters (A^2 x 10^3) for jain001. 
    The anisotropic displacement factor exponent takes the form: 
    -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] 
  
    _______________________________________________________________________ 
  
              U11        U22        U33        U23        U13        U12 
    _______________________________________________________________________ 
  
    C(1)     23(1)      28(1)      29(2)      -2(1)       3(1)      -1(1) 
    C(2)     28(2)      29(2)      33(2)      -7(1)      -1(1)      -4(1) 
    C(3)     29(2)      33(2)      26(2)      -2(1)      -2(1)       8(1) 
    C(4)     23(2)      33(2)      28(2)       2(1)       2(1)       0(1) 
    C(5)     25(1)      27(1)      22(1)       5(1)       1(1)       3(1) 
    C(6)     21(1)      36(2)      29(2)      -2(1)       2(1)      -2(1) 
    C(7)     27(2)      31(2)      28(2)       0(1)      -1(1)      -7(1) 
    C(8)     24(1)      28(1)      21(1)      -1(1)      -3(1)      -1(1) 
    C(9)     22(1)      27(1)      20(1)       1(1)      -3(1)       0(1) 
    C(10)    22(1)      24(1)      24(1)      -1(1)       0(1)       0(1) 
    C(11)    23(2)      28(2)      35(2)      -7(1)       2(1)      -3(1) 
    C(12)    23(2)      31(2)      32(2)      -5(1)       2(1)       2(1) 
    C(13)    29(2)      26(1)      24(1)      -2(1)       0(1)       2(1) 
    C(14)    30(2)      26(1)      22(1)       1(1)      -5(1)       0(1) 
    C(15)    37(2)      28(2)      29(2)       0(1)      -3(1)      -6(1) 
    C(16)    46(2)      28(2)      20(1)       3(1)      -7(1)       2(1) 
    C(17)    40(2)      29(2)      20(1)       2(1)      -4(1)       3(1) 
    C(18)    42(2)      33(2)      26(2)       2(1)       3(2)       8(2) 
    C(19)    30(2)      30(2)      28(2)       2(1)       2(1)       2(1) 
    C(20)    43(2)      30(2)      31(2)       1(1)       8(2)       4(2) 
    C(21)    52(2)      37(2)      43(2)       4(2)      15(2)      10(2) 
    O(1)     36(1)      54(1)      34(1)     -15(1)       5(1)       5(1) 
    O(2)     58(2)      24(1)      47(1)      -3(1)      -9(1)       0(1) 
    _______________________________________________________________________ 
  
         Table 5.  Hydrogen coordinates ( x 10^4) and isotropic 
         displacement parameters (A^2 x 10^3) for jain001. 
  
         ________________________________________________________________ 
  
                         x             y             z           U(eq) 
         ________________________________________________________________ 
  
          H(1A)        8089         -1623             2          32 
          H(1B)        8641          -898          -732          32 
          H(2A)       10168         -2780          -360          36 
          H(2B)        9100         -2525         -1174          36 
          H(4A)       13501          -947         -1083          34 
          H(6A)       14089           243          -135          34 
          H(6B)       13579          -161           760          34 
          H(7A)       11904          1415          -102          35 
          H(7B)       13017          1541           719          35 
          H(8A)       10990           637          1493          29 
          H(9A)        9135           522           -29          28 
          H(11A)       6970          -335           637          35 
          H(11B)       7971          -300          1495          35 
          H(12A)       6482          1385           679          34 
          H(12B)       5870           928          1543          34 
          H(14A)       9240          2103           548          31 
          H(15A)      11290          2603          1945          38 
          H(15B)      11271          3138          1053          38 
          H(18A)       7495          1284          2845          51 
          H(18B)       9359          1748          2782          51 
          H(18C)       9004           649          2447          51 
          H(19A)      11160         -2084           881          44 
          H(19B)       9543         -1606          1327          44 
          H(19C)      11367         -1098          1425          44 
          H(20A)       5100          2612          1928          41 
          H(21A)       4808          4159          2661          66 
          H(21B)       4510          4342          1696          66 
          H(21D)       6304          4602          2104          66 
         ________________________________________________________________ 
  
         Table 6.  Torsion angles [deg] for jain001. 
         ________________________________________________________________ 
  
          C(10)-C(1)-C(2)-C(3)                                -53.1(3) 
          C(1)-C(2)-C(3)-O(1)                                -151.8(3) 
          C(1)-C(2)-C(3)-C(4)                                  30.3(4) 
          O(1)-C(3)-C(4)-C(5)                                 179.9(3) 
          C(2)-C(3)-C(4)-C(5)                                  -2.3(4) 
          C(3)-C(4)-C(5)-C(6)                                 173.4(3) 
          C(3)-C(4)-C(5)-C(10)                                 -4.3(4) 
          C(4)-C(5)-C(6)-C(7)                                 131.9(3) 
          C(10)-C(5)-C(6)-C(7)                                -50.2(3) 
          C(5)-C(6)-C(7)-C(8)                                  54.7(3) 
          C(6)-C(7)-C(8)-C(14)                               -176.6(2) 
          C(6)-C(7)-C(8)-C(9)                                 -57.2(3) 
          C(14)-C(8)-C(9)-C(11)                               -53.0(3) 
          C(7)-C(8)-C(9)-C(11)                               -175.4(2) 
          C(14)-C(8)-C(9)-C(10)                               177.8(2) 
          C(7)-C(8)-C(9)-C(10)                                 55.5(3) 
          C(4)-C(5)-C(10)-C(19)                               101.9(3) 
          C(6)-C(5)-C(10)-C(19)                               -75.8(3) 
          C(4)-C(5)-C(10)-C(1)                                -17.6(4) 
          C(6)-C(5)-C(10)-C(1)                                164.6(2) 
          C(4)-C(5)-C(10)-C(9)                               -136.3(3) 
          C(6)-C(5)-C(10)-C(9)                                 45.9(3) 
          C(2)-C(1)-C(10)-C(5)                                 45.7(3) 
          C(2)-C(1)-C(10)-C(19)                               -72.3(3) 
          C(2)-C(1)-C(10)-C(9)                                165.2(2) 
          C(11)-C(9)-C(10)-C(5)                              -177.4(2) 
          C(8)-C(9)-C(10)-C(5)                                -48.5(3) 
          C(11)-C(9)-C(10)-C(19)                              -58.3(3) 
          C(8)-C(9)-C(10)-C(19)                                70.7(3) 
          C(11)-C(9)-C(10)-C(1)                                63.1(3) 
          C(8)-C(9)-C(10)-C(1)                               -167.9(2) 
          C(8)-C(9)-C(11)-C(12)                                51.7(3) 
          C(10)-C(9)-C(11)-C(12)                             -178.4(2) 
          C(9)-C(11)-C(12)-C(13)                              -53.2(3) 
          C(11)-C(12)-C(13)-C(17)                             170.3(3) 
          C(11)-C(12)-C(13)-C(14)                              56.6(3) 
          C(11)-C(12)-C(13)-C(18)                             -67.3(3) 
          C(7)-C(8)-C(14)-C(15)                               -54.5(3) 
          C(9)-C(8)-C(14)-C(15)                              -175.3(2) 
          C(7)-C(8)-C(14)-C(13)                              -178.5(2) 
          C(9)-C(8)-C(14)-C(13)                                60.7(3) 
          C(17)-C(13)-C(14)-C(8)                              172.8(2) 
          C(12)-C(13)-C(14)-C(8)                              -63.4(3) 
          C(18)-C(13)-C(14)-C(8)                               59.0(3) 
          C(17)-C(13)-C(14)-C(15)                              40.4(3) 
          C(12)-C(13)-C(14)-C(15)                             164.1(2) 
          C(18)-C(13)-C(14)-C(15)                             -73.4(3) 
          C(8)-C(14)-C(15)-C(16)                             -163.8(2) 
          C(13)-C(14)-C(15)-C(16)                             -35.6(3) 
          C(14)-C(15)-C(16)-O(2)                             -162.6(3) 
          C(14)-C(15)-C(16)-C(17)                              17.3(3) 
          O(2)-C(16)-C(17)-C(20)                                5.6(5) 
          C(15)-C(16)-C(17)-C(20)                            -174.4(3) 
          O(2)-C(16)-C(17)-C(13)                             -172.3(3) 
          C(15)-C(16)-C(17)-C(13)                               7.8(3) 
          C(12)-C(13)-C(17)-C(20)                              35.5(4) 
          C(14)-C(13)-C(17)-C(20)                             152.7(3) 
          C(18)-C(13)-C(17)-C(20)                             -88.9(4) 
          C(12)-C(13)-C(17)-C(16)                            -146.6(3) 
          C(14)-C(13)-C(17)-C(16)                             -29.4(3) 
          C(18)-C(13)-C(17)-C(16)                              89.0(3) 
          C(16)-C(17)-C(20)-C(21)                              -0.9(6) 
          C(13)-C(17)-C(20)-C(21)                             176.6(3) 
         ________________________________________________________________ 
  
         Symmetry transformations used to generate equivalent atoms: 
          
  
