
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_q4-diol_sq_sq_sq
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   7.4720(15)
_cell_length_b                   20.571(4)
_cell_length_c                   24.604(5)
_cell_angle_alpha                69.40(3)
_cell_angle_beta                 84.50(3)
_cell_angle_gamma                85.66(3)
_cell_volume                     3520.11
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.0569(9) 0.3458(3) 0.8651(3)
N1 N -0.0267(9) 0.3176(3) 0.6260(3)
C6B C -0.0016(9) 0.3134(3) 0.7295(3)
O002 O 0.0923(7) 0.2742(3) 0.6292(2)
C1B C -0.0543(9) 0.3492(3) 0.6700(3)
O2 O 0.2336(6) 0.1124(2) 0.8648(2)
N7B N 0.0821(7) 0.2508(3) 0.7440(2)
N3 N 0.2847(7) 0.1359(3) 0.7664(2)
H3 H 0.271434 0.169117 0.733760
C52 C -0.026(2) 0.3108(7) 0.9238(5)
H52A H 0.097778 0.293081 0.927193
H52B H -0.103913 0.271834 0.940150
C53 C -0.066(3) 0.3625(11) 0.9574(10)
H53 H -0.015489 0.408435 0.939505
C54 C -0.265(3) 0.3594(15) 0.9588(13)
H54A H -0.296166 0.384666 0.985334
H54B H -0.280520 0.394365 0.920780
C55 C 0.845(3) -0.1088(9) 0.5227(8)
H55A H 0.835362 -0.155134 0.521840
H55B H 0.776641 -0.076430 0.492096
O56 O 1.000(4) -0.0938(16) 0.5146(8)
H56 H 1.060392 -0.121957 0.502885
C2B C -0.1358(10) 0.4136(4) 0.6551(4)
H2B H -0.169408 0.435562 0.617317
O3 O 0.6367(8) -0.0358(3) 0.6311(3)
O4 O 0.4509(8) 0.2192(2) 0.5096(2)
C3B C -0.1699(12) 0.4473(4) 0.6951(4)
H3B H -0.220877 0.492277 0.683355
N17B N 0.4165(7) 0.1407(3) 0.6608(2)
O5 O 0.2334(7) 0.5521(2) 0.5784(2)
C4B C -0.1295(11) 0.4151(4) 0.7513(4)
H4B H -0.155623 0.437687 0.778019
N5 N 0.4567(7) 0.2664(2) 0.5797(2)
H5 H 0.490222 0.256176 0.614310
N27B N 0.4312(7) 0.3479(3) 0.6435(2)
O5AA O 0.4058(7) 0.3778(3) 0.7769(2)
C5B C -0.0499(10) 0.3491(4) 0.7687(3)
N7 N 0.5347(7) 0.2895(3) 0.7498(2)
H7 H 0.559011 0.278186 0.719329
C10B C -0.0041(11) 0.3119(4) 0.8282(3)
O7 O 0.8471(7) 0.0094(3) 0.8879(2)
N37B N 0.7306(7) 0.1790(3) 0.7414(2)
O8 O 0.9895(7) 0.0790(3) 0.6720(2)
C9B C 0.0735(9) 0.2467(4) 0.8425(3)
H9B H 0.095549 0.220603 0.880845
O00A O -0.1279(7) 0.3381(3) 0.5869(2)
O9 O 0.8326(6) 0.1777(2) 0.6337(2)
C8B C 0.1175(9) 0.2209(3) 0.7991(3)
C10 C 0.2185(9) 0.1500(4) 0.8135(3)
C11B C 0.3723(9) 0.0753(3) 0.7620(3)
C13B C 0.4811(10) -0.0431(4) 0.7996(4)
H13B H 0.497303 -0.083646 0.831347
C12B C 0.4033(10) 0.0142(4) 0.8086(3)
H12B H 0.370163 0.012784 0.846402
C14B C 0.5365(11) -0.0426(4) 0.7447(3)
H14B H 0.591288 -0.082241 0.739298
C16B C 0.4366(8) 0.0782(3) 0.7049(3)
C15B C 0.5099(10) 0.0182(4) 0.6966(3)
C20B C 0.5649(10) 0.0233(4) 0.6374(4)
C19B C 0.5459(9) 0.0864(4) 0.5931(4)
H19B H 0.579925 0.091142 0.554583
C18B C 0.4731(10) 0.1432(4) 0.6083(3)
O01H O 1.2366(12) -0.0986(4) 0.9507(3)
H01H H 1.245873 -0.065893 0.919756
C01R C 0.9330(13) -0.0518(5) 0.8819(4)
H01A H 1.057211 -0.042960 0.867205
H01B H 0.873579 -0.064477 0.853969
C01U C 1.0605(19) -0.1029(8) 0.9723(6)
H01C H 1.027709 -0.061118 0.981289
H01D H 1.054728 -0.141608 1.008891
C01W C 0.9274(15) -0.1111(6) 0.9394(4)
H01W H 0.976193 -0.150517 0.928211
C01X C 0.7528(16) -0.1333(6) 0.9662(5)
H01E H 0.761167 -0.161754 1.006869
H01F H 0.671883 -0.093451 0.963987
O020 O 0.694(2) -0.1696(6) 0.9376(5)
H020 H 0.703649 -0.211132 0.956740
C20 C 0.6917(15) -0.0342(4) 0.5728(5)
H20A H 0.780677 0.000444 0.554538
H20B H 0.589227 -0.023249 0.549245
C21 C 0.771(2) -0.1061(6) 0.5796(6)
H21 H 0.866927 -0.117925 0.606427
O23 O 0.485(2) -0.1441(6) 0.5645(5)
H23 H 0.461868 -0.179095 0.558234
C22 C 0.636(3) -0.1596(7) 0.6008(7)
H22A H 0.591855 -0.163781 0.640234
H22B H 0.693025 -0.204050 0.602041
C24 C 0.4587(9) 0.2138(3) 0.5610(3)
C21B C 0.4083(9) 0.3367(3) 0.5516(3)
C22B C 0.3700(10) 0.3652(3) 0.4937(3)
H22C H 0.384883 0.338796 0.469570
C23B C 0.3074(10) 0.4362(4) 0.4721(3)
H23B H 0.281477 0.455645 0.433242
C24B C 0.2843(10) 0.4761(4) 0.5052(3)
H24B H 0.244114 0.522305 0.489375
C25B C 0.3216(9) 0.4471(3) 0.5647(3)
C26B C 0.3894(8) 0.3793(3) 0.5874(3)
C28B C 0.4041(8) 0.3856(3) 0.6768(3)
C29B C 0.3373(9) 0.4546(4) 0.6598(3)
H29B H 0.320687 0.478299 0.685972
C30B C 0.2973(10) 0.4859(4) 0.6029(3)
C34 C 0.2178(15) 0.5951(4) 0.6152(4)
H34A H 0.329114 0.591865 0.633504
H34B H 0.121200 0.579795 0.645461
C35 C 0.1783(18) 0.6693(6) 0.5760(6)
C36 C -0.0156(18) 0.6621(7) 0.5709(6)
H36A H -0.059380 0.708195 0.547539
H36B H -0.016822 0.633674 0.546738
O37 O -0.1487(15) 0.6375(6) 0.6145(5)
H37 H -0.148334 0.595033 0.624717
C38 C 0.204(2) 0.7168(9) 0.6114(7)
H38A H 0.322407 0.707433 0.626447
H38B H 0.194756 0.765276 0.586567
C40 C 0.4529(9) 0.3505(4) 0.7397(3)
C31B C 0.5914(10) 0.2379(4) 0.8026(3)
C32B C 0.5474(10) 0.2441(4) 0.8569(3)
H32B H 0.486019 0.283455 0.860820
C33B C 0.6009(11) 0.1874(5) 0.9058(3)
H33B H 0.574741 0.190565 0.942523
C34B C 0.6864(10) 0.1298(5) 0.9021(3)
H34C H 0.716836 0.093805 0.935768
C35B C 0.7308(9) 0.1236(4) 0.8472(3)
C36B C 0.6830(8) 0.1788(3) 0.7964(3)
C40B C 0.8195(10) 0.0644(4) 0.8391(3)
C39B C 0.8702(9) 0.0653(3) 0.7832(3)
H39B H 0.934271 0.027576 0.777205
C38B C 0.8240(9) 0.1231(4) 0.7367(3)
C50 C 0.8837(9) 0.1270(4) 0.6771(3)
C51 C 0.9220(18) 0.1818(7) 0.5766(5)
H51A H 0.887577 0.225162 0.547762
H51B H 0.886561 0.144060 0.566243
H51C H 1.050166 0.178771 0.578740
C1 C 1.050(2) 0.0827(9) 0.6158(7)
H1A H 1.116694 0.040347 0.617152
H1B H 1.126974 0.121186 0.598532
H1C H 0.949236 0.088975 0.592802
C3 C -0.066(4) 0.3281(19) 1.0255(12)
H3A H -0.101844 0.361127 1.044996
H3C H -0.140322 0.288201 1.040937
O17 O 0.098(4) 0.3112(13) 1.0281(11)
H17 H 0.119409 0.290767 1.062182
H35 H 0.200(5) 0.7019(19) 0.5277(17)
O2AA O 0.078(2) 0.7042(8) 0.6550(7)
H2AA H -0.021238 0.714265 0.641997
O2BA O -0.407(4) 0.3339(15) 0.9644(14)
H2BA H -0.415161 0.320173 0.937227

#END
