#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
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#
# 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_php_738_1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.0024(4)
_cell_length_b                   27.7074(9)
_cell_length_c                   15.6066(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.557(4)
_cell_angle_gamma                90
_cell_volume                     4999.92
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O16A O -0.27085(14) 0.27365(7) 0.88906(12)
N7A N -0.21610(18) 0.28352(7) 0.72635(13)
N2A N 0.04578(18) 0.33310(8) 0.59939(15)
N17A N -0.08212(18) 0.29190(7) 0.95153(14)
N1A N -0.06741(17) 0.33270(7) 0.59753(13)
C11A C -0.0193(2) 0.13139(10) 0.82586(18)
H11A H 0.0532 0.1154 0.8456
N4A N 0.00395(18) 0.26268(8) 0.64587(14)
C10A C -0.0256(2) 0.18134(9) 0.82787(16)
H10A H 0.0433 0.1996 0.8491
C13A C -0.2258(2) 0.12755(9) 0.76629(18)
H13A H -0.2943 0.109 0.7455
N3A N 0.08716(18) 0.29113(8) 0.62849(15)
C9A C -0.1310(2) 0.20517(9) 0.79941(16)
C19A C -0.0975(2) 0.36289(9) 1.04307(16)
C18A C -0.0969(2) 0.30839(9) 1.03701(16)
H18C H -0.0332 0.2954 1.0858
H18D H -0.1706 0.2956 1.0447
C14A C -0.2309(2) 0.17772(9) 0.76838(17)
H14A H -0.3036 0.1935 0.7484
C12A C -0.1200(2) 0.10518(9) 0.79477(17)
C6A C -0.2038(2) 0.27007(9) 0.63883(16)
H6A1 H -0.2694 0.2834 0.5921
H6A2 H -0.2057 0.2345 0.633
C8A C -0.1359(2) 0.26016(9) 0.80150(15)
H8A H -0.0566 0.2728 0.8056
C20A C 0.0055(2) 0.38793(10) 1.07316(19)
H20A H 0.0765 0.3708 1.0903
C15A C -0.1699(2) 0.27635(8) 0.88504(16)
C5A C -0.0916(2) 0.28904(9) 0.62612(15)
C28A C -0.1999(2) 0.39420(9) 0.63367(18)
H28A H -0.2404 0.366 0.6502
H28B H -0.2607 0.4172 0.603
C23A C -0.1997(3) 0.43838(11) 1.0237(2)
H23A H -0.2707 0.4556 1.0065
C24A C -0.1997(2) 0.38857(11) 1.01797(19)
H24A H -0.2708 0.3718 0.9965
C25A C -0.1401(2) 0.37632(9) 0.56354(17)
C30A C -0.0271(3) 0.39040(12) 0.7720(2)
H30A H 0.0054 0.4053 0.8304
H30B H 0.0308 0.3908 0.7381
H30C H -0.0491 0.357 0.7799
C26A C -0.0628(2) 0.41442(10) 0.53701(19)
H26A H 0.004 0.421 0.5876
H26B H -0.107 0.4442 0.5195
H26C H -0.036 0.4024 0.4869
C21A C 0.0054(3) 0.43796(11) 1.0785(2)
H21A H 0.0764 0.4549 1.0988
C29A C -0.1335(3) 0.41862(10) 0.72165(19)
C27A C -0.2321(3) 0.36100(11) 0.47962(19)
H27D H -0.1954 0.3429 0.4406
H27E H -0.27 0.3897 0.4483
H27F H -0.2897 0.3406 0.4961
C22A C -0.0971(3) 0.46304(10) 1.0543(2)
H22A H -0.0971 0.4972 1.0587
Cl2A Cl -0.11077(8) 0.04270(3) 0.78714(6)
C31A C -0.2196(3) 0.42008(12) 0.7790(2)
H31D H -0.2409 0.3871 0.7906
H31E H -0.289 0.4379 0.7473
H31F H -0.1837 0.4363 0.8355
C32A C -0.1018(3) 0.47131(11) 0.7073(2)
H32D H -0.0733 0.4873 0.7651
H32E H -0.1705 0.4883 0.6721
H32F H -0.0415 0.4719 0.6756
H17A H -0.015(3) 0.2921(10) 0.943(2)
H7A H -0.287(2) 0.2803(9) 0.7310(17)
O16 O 0.52645(14) 0.28407(7) 0.68406(12)
N7 N 0.47214(18) 0.29067(8) 0.84662(14)
N2 N 0.20404(18) 0.34025(8) 0.96707(15)
N4 N 0.24885(18) 0.26941(8) 0.92414(14)
N1 N 0.31767(17) 0.34023(7) 0.97037(13)
N3 N 0.16440(19) 0.29805(8) 0.93912(15)
C19 C 0.3507(2) 0.37250(9) 0.53473(16)
N17 N 0.33669(18) 0.29905(7) 0.62051(13)
C18 C 0.3504(2) 0.31791(9) 0.53579(16)
H18A H 0.2863 0.3059 0.4863
H18B H 0.4239 0.3058 0.5265
C13 C 0.4792(2) 0.13522(10) 0.81078(18)
H13 H 0.547 0.1167 0.8344
C14 C 0.4850(2) 0.18526(9) 0.80701(17)
H14 H 0.5576 0.2009 0.8284
C11 C 0.2738(2) 0.13933(10) 0.74430(18)
H11 H 0.2015 0.1235 0.7225
C15 C 0.4254(2) 0.28478(9) 0.68751(16)
C5 C 0.3439(2) 0.29605(9) 0.94384(15)
C9 C 0.3863(2) 0.21273(9) 0.77247(15)
C8 C 0.3916(2) 0.26773(9) 0.77084(15)
H8 H 0.3124 0.2804 0.7672
C10 C 0.2805(2) 0.18929(9) 0.74086(16)
H10 H 0.2124 0.2076 0.7168
C12 C 0.3729(2) 0.11292(9) 0.77958(17)
C20 C 0.4536(2) 0.39811(10) 0.55382(18)
H20 H 0.525 0.3812 0.566
C21 C 0.4533(3) 0.44813(11) 0.5553(2)
H21 H 0.5243 0.4653 0.5677
C25 C 0.3903(2) 0.38360(9) 1.00727(17)
C27 C 0.4750(2) 0.36762(10) 1.09525(17)
H27A H 0.4322 0.3514 1.1324
H27B H 0.5149 0.396 1.1267
H27C H 0.532 0.3453 1.0827
C6 C 0.4571(2) 0.27719(9) 0.93332(16)
H6A H 0.5216 0.2906 0.981
H6B H 0.459 0.2416 0.9391
C28 C 0.4600(2) 0.39998(9) 0.94254(17)
H28C H 0.4988 0.3708 0.9278
H28D H 0.522 0.4215 0.9769
C29 C 0.4053(2) 0.42594(10) 0.85331(18)
C24 C 0.2481(3) 0.39768(11) 0.5175(2)
H24 H 0.1769 0.3806 0.5038
C30 C 0.3791(3) 0.47934(11) 0.8667(2)
H30D H 0.3627 0.4962 0.8095
H30E H 0.4461 0.4942 0.9085
H30F H 0.3117 0.4816 0.8907
C26 C 0.3113(2) 0.42247(10) 1.02783(19)
H26D H 0.2501 0.4299 0.9738
H26E H 0.3565 0.4517 1.0488
H26F H 0.2765 0.4108 1.074
C23 C 0.2477(3) 0.44796(12) 0.5200(3)
H23 H 0.1765 0.465 0.5089
C32 C 0.2966(3) 0.40071(11) 0.79803(19)
H32A H 0.2357 0.4026 0.829
H32B H 0.3141 0.3668 0.7896
H32C H 0.2701 0.4165 0.7399
C31 C 0.4985(3) 0.42457(12) 0.8023(2)
H31A H 0.5148 0.391 0.7903
H31B H 0.5692 0.4399 0.8382
H31C H 0.4707 0.442 0.746
C22 C 0.3504(3) 0.47285(11) 0.5387(2)
H22 H 0.3503 0.5071 0.5401
Cl2 Cl 0.36250(8) 0.05059(3) 0.78850(5)
H17 H 0.269(2) 0.2972(10) 0.6278(18)
H7 H 0.540(3) 0.2864(11) 0.843(2)

#END