[交流] 【求助】急求四个物质的CCDC晶体结构（新问题）

data_CSD_CIF_EPOXTC10
_audit_creation_date 1980-08-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EPOXTC10
_chemical_formula_sum 'C23 H34 Cl2 N2 O13'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 15.423(4)
_cell_length_b 10.322(3)
_cell_length_c 9.626(2)
_cell_angle_alpha 90
_cell_angle_beta 104.88(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.16
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.56350 0.36940 0.19850
O1 O 0.60470 0.35590 0.10450
C2 C 0.49330 0.46060 0.19310
C3 C 0.46170 0.54520 0.06510
N1 N 0.39870 0.63140 0.06810
O2 O 0.49180 0.53430 -0.04200
C4 C 0.45480 0.47470 0.31380
O3 O 0.40620 0.56450 0.33430
C5 C 0.47700 0.36830 0.43060
N2 N 0.44070 0.40580 0.55440
C6 C 0.33920 0.39360 0.51840
C7 C 0.47700 0.32830 0.68610
C8 C 0.57650 0.33550 0.46600
C9 C 0.64120 0.45030 0.51100
O4 O 0.60930 0.53040 0.60770
C10 C 0.73630 0.40280 0.56520
C11 C 0.80920 0.50790 0.59370
C12 C 0.90170 0.44600 0.64540
O5 O 0.80220 0.56590 0.45450
C13 C 0.79550 0.61270 0.69670
C14 C 0.97060 0.50220 0.75060
C15 C 1.05790 0.44870 0.78430
C16 C 1.07610 0.33960 0.71730
C17 C 1.00840 0.28340 0.60930
O6 O 1.02940 0.17770 0.54110
C18 C 0.92010 0.33240 0.57720
C19 C 0.84870 0.26820 0.47110
O7 O 0.86740 0.18060 0.39210
C20 C 0.75600 0.30250 0.46040
C21 C 0.69130 0.24520 0.35660
O8 O 0.70870 0.15180 0.27040
C22 C 0.59230 0.27530 0.32910
O9 O 0.54110 0.16030 0.29820
Cl1 Cl 0.30340 0.17550 -0.17670
Cl2 Cl 0.26850 0.33470 0.05390
C23 C 0.35050 0.24450 -0.00430
O10 O 0.66670 0.44690 0.88700
O11 O 0.84410 0.09150 0.80910
O12 O 0.85870 0.32390 0.04950
O13 O 0.05960 0.42140 0.31860
H1 H 0.39740 0.67100 0.15320
H2 H 0.35340 0.65440 -0.02160
H3 H 0.44030 0.29500 0.38220
H4 H 0.45660 0.49850 0.57960
H5 H 0.31650 0.43830 0.57940
H6 H 0.30800 0.43360 0.41380
H7 H 0.32020 0.29010 0.48860
H8 H 0.45860 0.23700 0.67050
H9 H 0.44300 0.36230 0.74780
H10 H 0.54430 0.31970 0.71390
H11 H 0.59140 0.26470 0.53570
H12 H 0.64130 0.50460 0.42410
H13 H 0.63490 0.57180 0.64810
H14 H 0.76270 0.37960 0.65520
H15 H 0.83980 0.63860 0.44680
H16 H 0.82590 0.69480 0.68130
H17 H 0.82200 0.57630 0.79060
H18 H 0.73130 0.62860 0.67280
H19 H 0.95500 0.58830 0.80470
H20 H 1.10540 0.49190 0.86030
H21 H 1.13620 0.30420 0.74510
H22 H 0.96410 0.15620 0.46410
H23 H 0.77750 0.10230 0.32840

data_CSD_CIF_OTETCB
_audit_creation_date 1976-11-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OTETCB
_chemical_formula_sum 'C22 H29 Br1 N2 O11'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
_cell_length_a 21.326(4)
_cell_length_b 12.265(2)
_cell_length_c 11.213(1)
_cell_angle_alpha 90
_cell_angle_beta 117.0(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Br 1.01
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.02870 0.00000 0.24910
C1 C 0.30820 0.26300 0.10100
C2 C 0.15760 0.62900 0.38600
C3 C 0.20580 0.58200 0.34600
C4 C 0.18780 0.49500 0.25000
C5 C 0.23020 0.47800 0.18200
C6 C 0.21610 0.39000 0.09800
C7 C 0.25840 0.35900 0.02600
C8 C 0.35720 0.23500 0.05200
C9 C 0.39220 0.13200 0.08500
C10 C 0.36970 0.30600 -0.03500
C11 C 0.35240 0.42500 -0.03500
C12 C 0.27400 0.43900 -0.28100
C13 C 0.34460 0.59700 -0.16500
C14 C 0.29720 0.46000 0.01500
C15 C 0.33780 0.51600 0.15300
C16 C 0.29020 0.55300 0.21200
C17 C 0.33020 0.57200 0.36800
C18 C 0.39700 0.64300 0.40800
C19 C 0.27690 0.62400 0.40700
C20 C 0.29760 0.70800 0.50300
C21 C 0.24470 0.75000 0.53900
C22 C 0.17630 0.71100 0.47900
N1 N 0.43100 0.10100 0.03200
N2 N 0.34000 0.47300 -0.17000
O1 O 0.30130 0.21000 0.18800
O2 O 0.09110 0.59100 0.32900
O3 O 0.13230 0.43600 0.22200
O4 O 0.15850 0.32600 0.06200
O5 O 0.21330 0.32200 -0.10600
O6 O 0.00650 0.17100 0.18300
O7 O -0.49820 0.26000 0.36200
O8 O 0.38510 0.06900 0.17500
O9 O 0.39950 0.28000 -0.10600
O10 O 0.36910 0.61200 0.13100
O11 O 0.34780 0.46600 0.42600

data_CSD_CIF_OXTETD
_audit_creation_date 1977-04-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OXTETD
_chemical_formula_sum 'C22 H28 N2 O11'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 1/2-x,1/2+y,-z
4 -x,-y,z
_cell_length_a 11.985(4)
_cell_length_b 15.820(5)
_cell_length_c 11.487(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.58279 0.30662 0.06017
O1 O 0.62412 0.29136 0.15789
C2 C 0.61803 0.37049 -0.01834
C3 C 0.71839 0.42122 0.00344
O2 O 0.75095 0.47760 -0.06451
N1 N 0.77361 0.40708 0.10368
H1 H 0.81545 0.43379 0.11363
H2 H 0.74159 0.36190 0.15171
C4 C 0.55502 0.38428 -0.12346
O3 O 0.58802 0.41622 -0.21509
C5 C 0.42802 0.36636 -0.11617
H3 H 0.39827 0.42126 -0.08974
N2 N 0.38620 0.35551 -0.23908
H4 H 0.41687 0.39426 -0.28146
C6 C 0.41346 0.27186 -0.29375
H5 H 0.39777 0.27675 -0.36018
H6 H 0.49432 0.25860 -0.28761
H7 H 0.37455 0.22919 -0.25986
C7 C 0.26486 0.37581 -0.25114
H8 H 0.24662 0.37270 -0.33112
H9 H 0.25218 0.43139 -0.22806
H10 H 0.22730 0.33383 -0.21449
C8 C 0.38925 0.29935 -0.02704
H11 H 0.33523 0.26388 -0.06336
C9 C 0.32738 0.34250 0.07460
H12 H 0.37655 0.39500 0.09566
O4 O 0.22375 0.37379 0.03150
H13 H 0.23178 0.42192 0.00152
C10 C 0.29796 0.28406 0.17726
H14 H 0.22465 0.25913 0.16301
C11 C 0.28449 0.33133 0.29479
O5 O 0.39519 0.35659 0.33256
H15 H 0.40190 0.38218 0.39179
C12 C 0.21072 0.40909 0.28554
H16 H 0.20851 0.43971 0.36407
H17 H 0.24066 0.44516 0.23192
H18 H 0.13705 0.39459 0.26730
C13 C 0.24075 0.26768 0.38410
C14 C 0.16378 0.29025 0.46939
H19 H 0.13588 0.34790 0.46823
C15 C 0.12757 0.23082 0.55296
H20 H 0.06601 0.24711 0.61150
C16 C 0.16890 0.15018 0.55314
H21 H 0.14658 0.11065 0.61275
C17 C 0.24629 0.12622 0.46897
O6 O 0.28554 0.04459 0.47033
H22 H 0.34738 0.04642 0.42003
C18 C 0.28202 0.18389 0.38254
C19 C 0.35879 0.15630 0.29145
O7 O 0.41221 0.08630 0.30288
C20 C 0.37414 0.20928 0.19129
C21 C 0.45519 0.18924 0.11324
O8 O 0.51595 0.11872 0.11891
H23 H 0.48224 0.08715 0.16054
C22 C 0.48896 0.24731 0.01540
O9 O 0.52855 0.19975 -0.08134
H24 H 0.59042 0.16763 -0.05071
O10 O 0.50000 0.50000 0.23125
O11 O 0.41175 0.44406 0.54286
O12 O 0.00000 0.50000 0.09263

data_CSD_CIF_OXTETH10
_audit_creation_date 1977-04-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OXTETH10
_chemical_formula_sum 'C22 H28 Cl2 Hg1 N2 O11'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 11.377(1)
_cell_length_b 17.277(2)
_cell_length_c 12.731(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
Hg 1.65
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1 Hg 0.18738 0.01696 0.15845
Cl1 Cl 0.33596 -0.02231 0.04950
Cl2 Cl 0.04871 0.03554 0.28447
C1 C 0.29899 0.18126 0.04245
O1 O 0.25978 0.17036 0.13167
C2 C 0.25363 0.15328 -0.05381
C3 C 0.13945 0.11362 -0.06017
N1 N 0.10828 0.08015 -0.15071
O2 O 0.07552 0.10656 0.02175
C4 C 0.32393 0.15996 -0.14608
O3 O 0.29028 0.15222 -0.23779
C5 C 0.46056 0.16241 -0.13206
N2 N 0.50780 0.19364 -0.23273
C6 C 0.49533 0.27994 -0.24342
C7 C 0.63207 0.17052 -0.25321
C8 C 0.50819 0.19601 -0.03015
C9 C 0.56714 0.12979 0.03369
O4 O 0.65820 0.09814 -0.02857
C10 C 0.61575 0.15693 0.14108
C11 C 0.63114 0.09065 0.22234
O5 O 0.51822 0.06080 0.25623
C12 C 0.69440 0.02150 0.17773
C13 C 0.69609 0.12495 0.31777
C14 C 0.78075 0.08337 0.37059
C15 C 0.83971 0.11713 0.45763
C16 C 0.81142 0.19095 0.49293
C17 C 0.71878 0.23160 0.44081
O6 O 0.69423 0.30261 0.47810
C18 C 0.66514 0.20094 0.35111
C19 C 0.57596 0.24507 0.29737
O7 O 0.53005 0.30445 0.33652
C20 C 0.54292 0.22041 0.19115
C21 C 0.45230 0.25660 0.14258
O8 O 0.39273 0.31575 0.18462
C22 C 0.40908 0.23569 0.03314
O9 O 0.37232 0.30371 -0.02162
O10 O 0.66645 0.65117 0.16411
O11 O 0.55578 0.62087 0.92905

data_CSD_CIF_OXTETK
_audit_creation_date 1977-04-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OXTETK
_chemical_formula_sum 'C24 H34 K2 N2 O13'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C 2 2 21'
_symmetry_Int_Tables_number 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,-z
4 1/2+x,1/2-y,-z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,1/2+z
8 1/2-x,1/2-y,1/2+z
_cell_length_a 13.472(2)
_cell_length_b 23.724(6)
_cell_length_c 19.643(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.50
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.50000 0.15139 0.25000
K2 K 0.50000 0.30799 0.25000
K3 K 0.39332 0.23448 0.41053
C1 C 0.33745 0.21339 0.11956
O1 O 0.42227 0.23168 0.13538
C2 C 0.30264 0.20084 0.05260
C3 C 0.36670 0.21410 -0.00664
O2 O 0.44927 0.23896 -0.00149
N1 N 0.33363 0.19930 -0.06903
C4 C 0.20640 0.17850 0.04303
O3 O 0.16511 0.17282 -0.01472
C5 C 0.14335 0.15881 0.10373
H1 H 0.07595 0.16421 0.09141
N2 N 0.16695 0.09912 0.12019
C6 C 0.16075 0.06290 0.05641
C7 C 0.09303 0.07672 0.16927
C8 C 0.16058 0.19829 0.16356
C9 C 0.12180 0.25722 0.14467
H2 H 0.15778 0.26493 0.10308
O4 O 0.01566 0.25218 0.13555
H3 H 0.00949 0.24645 0.10064
C10 C 0.14267 0.30195 0.19725
H4 H 0.08853 0.30575 0.22749
C11 C 0.14474 0.36143 0.16550
O5 O 0.22969 0.36594 0.11938
C12 C 0.05114 0.37354 0.12185
C13 C 0.15614 0.40506 0.22243
C14 C 0.12030 0.45949 0.21226
C15 C 0.13176 0.49835 0.26641
C16 C 0.18716 0.48606 0.32636
C17 C 0.23327 0.43338 0.32919
O6 O 0.29234 0.42433 0.38220
C18 C 0.21666 0.39133 0.27753
C19 C 0.26451 0.33630 0.28398
O7 O 0.33419 0.33172 0.33028
C20 C 0.23583 0.29159 0.24053
C21 C 0.29145 0.24065 0.23851
O8 O 0.35924 0.22740 0.27956
C22 C 0.26949 0.19874 0.18086
O9 O 0.30080 0.14353 0.20370
O10 O 0.47200 0.34877 0.04559
C23 C 0.42023 0.44724 0.16810
O11 O 0.41557 0.38623 0.16646
C24 C 0.50437 0.07640 0.43255
O12 O 0.44921 0.10646 0.36958
O13 O 0.28395 0.15762 0.47873

data_CSD_CIF_OXYTET
_audit_creation_date 1977-04-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OXYTET
_chemical_formula_sum 'C22 H24 N2 O9'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 10.297(1)
_cell_length_b 10.770(2)
_cell_length_c 18.369(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.49839 0.20545 0.59994
O1 O 0.45601 0.13553 0.55243
C2 C 0.42853 0.24687 0.66324
C3 C 0.28611 0.23696 0.66820
O2 O 0.22888 0.27948 0.72443
N1 N 0.21783 0.18532 0.61520
H1 H 0.25831 0.16217 0.57580
H2 H 0.13037 0.19679 0.61942
C4 C 0.49438 0.30489 0.71991
O3 O 0.43297 0.35082 0.77587
H3 H 0.33353 0.32326 0.76514
C5 C 0.64171 0.31264 0.72543
H4 H 0.66205 0.40228 0.73001
C6 C 0.71340 0.25330 0.66019
H5 H 0.72517 0.16171 0.67080
N2 N 0.68971 0.25806 0.79373
C7 C 0.63009 0.13892 0.81222
H6 H 0.67445 0.09914 0.85139
H7 H 0.53575 0.14487 0.82769
H8 H 0.63097 0.08286 0.77220
C8 C 0.68679 0.34277 0.85632
H9 H 0.59615 0.35584 0.87423
H10 H 0.73808 0.30342 0.89851
H11 H 0.73324 0.42425 0.84389
C9 C 0.84810 0.31327 0.64978
H12 H 0.88161 0.31560 0.69621
O4 O 0.93473 0.22920 0.61354
H13 H 0.90689 0.22258 0.56838
C10 C 0.84587 0.44199 0.61047
H14 H 0.89986 0.43870 0.57098
C11 C 0.90945 0.54322 0.65705
C12 C 1.05308 0.51220 0.66800
H15 H 1.09747 0.51768 0.62347
H16 H 1.06181 0.42739 0.69287
H17 H 1.09512 0.57213 0.70306
C13 C 0.89196 0.67426 0.62527
O5 O 0.84354 0.54150 0.72645
H18 H 0.83838 0.59919 0.74451
C14 C 0.97487 0.76833 0.64693
H19 H 1.05337 0.75190 0.67858
C15 C 0.94924 0.89176 0.62788
H20 H 0.99942 0.95027 0.65098
C16 C 0.84193 0.92253 0.58655
H21 H 0.82438 1.00846 0.57379
C17 C 0.75893 0.82860 0.56227
O6 O 0.65746 0.86377 0.52009
H22 H 0.61199 0.78770 0.51200
C18 C 0.78192 0.70335 0.58193
C19 C 0.69003 0.60753 0.56070
O7 O 0.58786 0.63655 0.52590
C20 C 0.71378 0.47949 0.58133
C21 C 0.61936 0.39429 0.56639
O8 O 0.50886 0.41806 0.53079
H23 H 0.51283 0.50404 0.52307
C22 C 0.63419 0.25960 0.58967
O9 O 0.69975 0.19340 0.53351
H24 H 0.64828 0.14843 0.50952

data_CSD_CIF_OXYTET01
_audit_creation_date 1977-11-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OXYTET01
_chemical_formula_sum 'C22 H24 N2 O9'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 8.836(1)
_cell_length_b 12.416(1)
_cell_length_c 18.760(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.21490 0.30960 0.36760
O1 O -0.12680 0.23620 0.38220
C2 C -0.18980 0.38940 0.31170
C3 C -0.03910 0.40560 0.27980
N1 N 0.07760 0.34500 0.29940
O2 O -0.02080 0.47970 0.23390
C4 C -0.30570 0.45650 0.28930
O3 O -0.28410 0.53100 0.24120
C5 C -0.46700 0.45080 0.31680
N2 N -0.58390 0.44660 0.26040
C6 C -0.54750 0.37250 0.20240
C7 C -0.62860 0.55160 0.23160
C8 C -0.49520 0.35700 0.36870
C9 C -0.63210 0.38080 0.41640
O4 O -0.70120 0.28150 0.43860
C10 C -0.60090 0.45520 0.48180
C11 C -0.69500 0.55990 0.47750
C12 C -0.86350 0.53040 0.48070
O5 O -0.65540 0.60770 0.41030
C13 C -0.65360 0.64010 0.53610
C14 C -0.75250 0.72210 0.55400
C15 C -0.71300 0.80000 0.60480
C16 C -0.57370 0.79750 0.63790
C17 C -0.47020 0.71790 0.61920
O6 O -0.33110 0.72180 0.65020
C18 C -0.50910 0.63720 0.56870
C19 C -0.39440 0.55900 0.54640
O7 O -0.26000 0.56610 0.56980
C20 C -0.43560 0.47730 0.49540
C21 C -0.32410 0.41420 0.46710
O8 O -0.17750 0.42250 0.48450
C22 C -0.35690 0.32620 0.41340
O9 O -0.39750 0.23000 0.44990

data_CSD_CIF_TERMYC
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TERMYC
_chemical_formula_sum 'C22 H25 Cl1 N2 O9'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 11.19
_cell_length_b 12.49
_cell_length_c 15.68
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
Cl 0.99
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.07360 0.08160 0.00130
C1 C 0.04500 -0.34700 0.17650
C10 C 0.47400 -0.69600 0.35400
C100 C 0.38600 -0.65900 0.29500
C11 C 0.30800 -0.57300 0.31780
C110 C 0.20500 -0.55300 0.26630
C12 C 0.13300 -0.47100 0.28700
C120 C 0.02200 -0.43990 0.23590
C13 C -0.05000 -0.21200 0.08150
C14 C -0.30500 -0.51200 0.22200
C15 C -0.23600 -0.67600 0.14800
C16 C 0.29100 -0.71100 0.06400
C2 C -0.04800 -0.31700 0.12070
C3 C -0.14100 -0.38800 0.10200
C4 C -0.12700 -0.50500 0.12040
C40 C -0.02400 -0.53200 0.18270
C5 C 0.08400 -0.58300 0.13170
C50 C 0.17900 -0.62700 0.19010
C6 C 0.30200 -0.64600 0.14500
C60 C 0.38800 -0.69800 0.20800
C7 C 0.46200 -0.78500 0.18800
C8 C 0.53900 -0.82400 0.24900
C9 C 0.54600 -0.78400 0.33200
H11 H 0.36600 -0.74800 0.06700
H12 H 0.42600 -0.81700 0.13200
H13 H 0.59500 -0.87900 0.26700
H14 H 0.60800 -0.80000 0.37500
H2 H 0.04500 -0.73900 0.10500
H3 H 0.20000 -0.36700 0.34200
H4 H 0.11700 -0.20000 0.05000
H5 H 0.03900 -0.06700 0.05100
H7 H -0.00400 -0.56100 0.23300
H8 H 0.12500 -0.51800 0.08800
N2 N 0.03900 -0.14700 0.08070
N4 N -0.24300 -0.55200 0.14390
O1 O 0.14200 -0.29700 0.18200
O10 O 0.48400 -0.65220 0.42920
O11 O 0.32600 -0.51950 0.38450
O12 O 0.14600 -0.41100 0.35270
O13 O -0.07200 -0.40860 0.29210
O2 O -0.14600 -0.18300 0.03930
O3 O -0.23800 -0.35900 0.06770
O5 O 0.02900 -0.66500 0.07990
O6 O 0.34700 -0.54150 0.12500

依据版主给出的数据，将这些数据到导入到gaussian view里（以cif文件格式打开），得到的是晶胞的图，可是我只想要里面一个分子的结构做接下来的计算，应该怎么截取啊？求指点！

有没有人直接帮我在CCDC中就将其转换成mol2文件啊，以前试过好像可以的