#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206098
loop_
_publ_author_name
'Bąkowicz, Julia'
'Skarżewski, Jacek'
'Turowska-Tyrk, Ilona'
_publ_section_title
;
 Photo-induced structural changes in two crystal forms with different
 numbers of independent molecules
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4332
_journal_paper_doi               10.1039/c0ce00795a
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_sum            'C33 H39 N O4'
_chemical_formula_weight         513.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3702(13)
_cell_length_b                   11.016(2)
_cell_length_c                   29.134(5)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      4.0
_cell_volume                     3007.3(9)
_computing_cell_refinement       'CRYSALIS (Oxford Diffraction, 2003)'
_computing_data_collection       'CRYSALIS (Oxford Diffraction, 2003)'
_computing_data_reduction        'CRYSALIS (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'KM4CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14678
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1553P)²+0.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.3158
_reflns_number_gt                1769
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00795a.txt
_cod_data_source_block           55.6%P
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7206098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1R N 0.722(2) 0.2989(15) -0.0013(6) 0.088(7) Uiso 0.444(12) 1 d PDU A 1
H1R H 0.6324 0.2831 0.0013 0.105 Uiso 0.444(12) 1 calc PR A 1
O1R O 0.523(3) -0.252(3) 0.1052(9) 0.112(11) Uiso 0.444(12) 1 d PDU A 1
O2R O 0.931(3) 0.270(2) 0.0340(11) 0.094(7) Uiso 0.444(12) 1 d PDU A 1
O3R O 0.7599(19) 0.6088(14) -0.0088(7) 0.142(7) Uiso 0.444(12) 1 d PDU A 1
O4R O 0.5632(18) 0.5032(18) -0.0055(8) 0.104(6) Uiso 0.444(12) 1 d PDU A 1
C1R C 0.6474(19) -0.193(2) 0.2009(4) 0.082(10) Uiso 0.444(12) 1 d PDU A 1
C2R C 0.710(2) -0.233(2) 0.2411(5) 0.090(8) Uiso 0.444(12) 1 d PDU A 1
H2R H 0.6646 -0.2182 0.2688 0.108 Uiso 0.444(12) 1 calc PR A 1
C3R C 0.838(2) -0.295(2) 0.2414(5) 0.088(8) Uiso 0.444(12) 1 d PDU A 1
C4R C 0.9064(19) -0.312(2) 0.2004(5) 0.088(7) Uiso 0.444(12) 1 d PDU A 1
H4R H 0.9969 -0.3469 0.2005 0.105 Uiso 0.444(12) 1 calc PR A 1
C5R C 0.8439(16) -0.2793(19) 0.1579(4) 0.079(6) Uiso 0.444(12) 1 d PDU A 1
C6R C 0.7108(19) -0.225(2) 0.1593(4) 0.082(11) Uiso 0.444(12) 1 d PDU A 1
C7R C 0.6315(16) -0.1960(13) 0.1158(5) 0.075(6) Uiso 0.444(12) 1 d PDU A 1
C8R C 0.6749(17) -0.0875(13) 0.0897(5) 0.068(5) Uiso 0.444(12) 1 d PD A 1
C9R C 0.6248(18) -0.0639(14) 0.0458(5) 0.074(6) Uiso 0.444(12) 1 d PD A 1
H9R H 0.5637 -0.1189 0.0316 0.089 Uiso 0.444(12) 1 calc PR A 1
C10R C 0.665(3) 0.0399(17) 0.0232(6) 0.082(8) Uiso 0.444(12) 1 d PDU A 1
H10R H 0.6272 0.0572 -0.0057 0.098 Uiso 0.444(12) 1 calc PR A 1
C11R C 0.760(3) 0.1186(17) 0.0434(7) 0.065(10) Uiso 0.444(12) 1 d PD A 1
C12R C 0.819(2) 0.0892(15) 0.0862(6) 0.059(6) Uiso 0.444(12) 1 d PDU A 1
H12R H 0.8861 0.1404 0.0993 0.070 Uiso 0.444(12) 1 calc PR A 1
C13R C 0.7783(19) -0.0127(15) 0.1086(6) 0.077(7) Uiso 0.444(12) 1 d PD A 1
H13R H 0.8198 -0.0324 0.1367 0.092 Uiso 0.444(12) 1 calc PR A 1
C14R C 0.5159(17) -0.1162(17) 0.2039(6) 0.100(8) Uiso 0.444(12) 1 d PD A 1
H14R H 0.4874 -0.0918 0.1729 0.120 Uiso 0.444(12) 1 calc PR A 1
C15R C 0.398(2) -0.191(2) 0.2249(11) 0.156(12) Uiso 0.444(12) 1 d PD A 1
H15A H 0.3125 -0.1437 0.2265 0.234 Uiso 0.444(12) 1 calc PR A 1
H15B H 0.4256 -0.2161 0.2552 0.234 Uiso 0.444(12) 1 calc PR A 1
H15C H 0.3815 -0.2618 0.2063 0.234 Uiso 0.444(12) 1 calc PR A 1
C16R C 0.542(3) -0.0027(19) 0.2327(10) 0.158(12) Uiso 0.444(12) 1 d PD A 1
H16A H 0.4561 0.0451 0.2337 0.237 Uiso 0.444(12) 1 calc PR A 1
H16B H 0.6174 0.0441 0.2193 0.237 Uiso 0.444(12) 1 calc PR A 1
H16C H 0.5678 -0.0260 0.2634 0.237 Uiso 0.444(12) 1 calc PR A 1
C17R C 0.906(3) -0.319(2) 0.2866(7) 0.125(9) Uiso 0.444(12) 1 d PDU A 1
H17R H 0.8275 -0.2927 0.3064 0.150 Uiso 0.444(12) 1 calc PR A 1
C18R C 1.014(3) -0.230(2) 0.3018(10) 0.144(12) Uiso 0.444(12) 1 d PD A 1
H18A H 0.9914 -0.1515 0.2892 0.216 Uiso 0.444(12) 1 calc PR A 1
H18B H 1.1066 -0.2545 0.2914 0.216 Uiso 0.444(12) 1 calc PR A 1
H18C H 1.0134 -0.2249 0.3347 0.216 Uiso 0.444(12) 1 calc PR A 1
C19R C 0.912(3) -0.4426(19) 0.3008(9) 0.118(11) Uiso 0.444(12) 1 d PD A 1
H19A H 0.8330 -0.4861 0.2879 0.177 Uiso 0.444(12) 1 calc PR A 1
H19B H 0.9076 -0.4467 0.3337 0.177 Uiso 0.444(12) 1 calc PR A 1
H19C H 0.9998 -0.4783 0.2904 0.177 Uiso 0.444(12) 1 calc PR A 1
C20R C 0.908(3) -0.317(3) 0.1122(6) 0.104(11) Uiso 0.444(12) 1 d PD A 1
H20R H 0.8445 -0.2830 0.0886 0.125 Uiso 0.444(12) 1 calc PR A 1
C21R C 0.905(5) -0.452(3) 0.1053(15) 0.159(15) Uiso 0.444(12) 1 d PDU A 1
H21A H 0.9427 -0.4707 0.0755 0.239 Uiso 0.444(12) 1 calc PR A 1
H21B H 0.8086 -0.4803 0.1075 0.239 Uiso 0.444(12) 1 calc PR A 1
H21C H 0.9622 -0.4899 0.1285 0.239 Uiso 0.444(12) 1 calc PR A 1
C22R C 1.052(4) -0.261(4) 0.1040(17) 0.178(17) Uiso 0.444(12) 1 d PDU A 1
H22A H 1.0466 -0.1743 0.1086 0.267 Uiso 0.444(12) 1 calc PR A 1
H22B H 1.0825 -0.2770 0.0732 0.267 Uiso 0.444(12) 1 calc PR A 1
H22C H 1.1202 -0.2943 0.1252 0.267 Uiso 0.444(12) 1 calc PR A 1
C23R C 0.817(3) 0.229(2) 0.0208(11) 0.11(2) Uiso 0.444(12) 1 d PD A 1
C24R C 0.767(2) 0.4000(13) -0.0293(5) 0.084(6) Uiso 0.444(12) 1 d PDU A 1
H24R H 0.8700 0.4092 -0.0260 0.101 Uiso 0.444(12) 1 calc PR A 1
C25R C 0.6967(19) 0.5162(14) -0.0137(9) 0.103(7) Uiso 0.444(12) 1 d PDU A 1
C26R C 0.483(3) 0.605(3) 0.0106(13) 0.122(7) Uiso 0.444(12) 1 d PDU A 1
H26A H 0.4980 0.6153 0.0430 0.183 Uiso 0.444(12) 1 calc PR A 1
H26B H 0.3832 0.5921 0.0049 0.183 Uiso 0.444(12) 1 calc PR A 1
H26C H 0.5135 0.6773 -0.0052 0.183 Uiso 0.444(12) 1 calc PR A 1
C27R C 0.734(2) 0.3807(15) -0.0799(5) 0.086(6) Uiso 0.444(12) 1 d PDU A 1
H27A H 0.6321 0.3661 -0.0835 0.103 Uiso 0.444(12) 1 calc PR A 1
H27B H 0.7571 0.4540 -0.0967 0.103 Uiso 0.444(12) 1 calc PR A 1
C28R C 0.8139(14) 0.2769(12) -0.1000(5) 0.074(5) Uiso 0.444(12) 1 d PGDU A 1
C29R C 0.7546(13) 0.1627(12) -0.1013(5) 0.098(6) Uiso 0.444(12) 1 d PGDU A 1
H29R H 0.6631 0.1509 -0.0897 0.117 Uiso 0.444(12) 1 d PG A 1
C30R C 0.8275(18) 0.0660(12) -0.1193(7) 0.120(7) Uiso 0.444(12) 1 d PG A 1
H30R H 0.7852 -0.0103 -0.1196 0.145 Uiso 0.444(12) 1 d PG A 1
C31R C 0.9627(18) 0.0803(15) -0.1371(7) 0.144(10) Uiso 0.444(12) 1 d PG A 1
H31R H 1.0129 0.0144 -0.1488 0.173 Uiso 0.444(12) 1 d PG A 1
C32R C 1.0207(15) 0.1936(17) -0.1370(7) 0.122(8) Uiso 0.444(12) 1 d PG A 1
H32R H 1.1109 0.2055 -0.1496 0.147 Uiso 0.444(12) 1 d PG A 1
C33R C 0.9486(15) 0.2906(14) -0.1187(6) 0.109(6) Uiso 0.444(12) 1 d PGDU A 1
H33R H 0.9909 0.3669 -0.1189 0.131 Uiso 0.444(12) 1 d PG A 1
N1P N 0.7367(12) 0.2712(12) -0.0135(4) 0.073(4) Uani 0.556(12) 1 d PDU A 2
H1P H 0.6577 0.2341 -0.0190 0.088 Uiso 0.556(12) 1 calc PR A 2
O1P O 0.508(2) -0.2423(18) 0.1035(6) 0.106(8) Uani 0.556(12) 1 d PDU A 2
O2P O 0.9377(13) 0.2756(19) 0.0279(8) 0.085(5) Uani 0.556(12) 1 d PDU A 2
O3P O 0.7423(16) 0.5826(12) -0.0467(7) 0.160(7) Uani 0.556(12) 1 d PDU A 2
O4P O 0.6013(18) 0.4776(13) 0.0002(6) 0.122(5) Uani 0.556(12) 1 d PDU A 2
C1P C 0.6570(17) -0.2017(19) 0.2005(4) 0.093(9) Uiso 0.556(12) 1 d PDU A 2
C2P C 0.7325(18) -0.228(2) 0.2399(5) 0.111(9) Uiso 0.556(12) 1 d PDU A 2
H2P H 0.7024 -0.2004 0.2685 0.133 Uiso 0.556(12) 1 calc PR A 2
C3P C 0.8560(18) -0.2979(19) 0.2352(4) 0.104(7) Uiso 0.556(12) 1 d PDU A 2
C4P C 0.8930(18) -0.3396(19) 0.1927(4) 0.112(7) Uiso 0.556(12) 1 d PDU A 2
H4P H 0.9713 -0.3912 0.1905 0.134 Uiso 0.556(12) 1 calc PR A 2
C5P C 0.8203(15) -0.3095(15) 0.1522(4) 0.090(6) Uiso 0.556(12) 1 d PDU A 2
C6P C 0.7029(17) -0.2364(18) 0.1586(4) 0.081(8) Uiso 0.556(12) 1 d PDU A 2
C7P C 0.5936(11) -0.1663(9) 0.1310(3) 0.086(4) Uani 0.556(12) 1 d PDU A 2
C8P C 0.6547(14) -0.0626(11) 0.1023(4) 0.076(5) Uiso 0.556(12) 1 d PD A 2
C9P C 0.6051(13) -0.0408(11) 0.0587(4) 0.063(4) Uiso 0.556(12) 1 d PD A 2
H9P H 0.5337 -0.0902 0.0467 0.076 Uiso 0.556(12) 1 calc PR A 2
C10P C 0.6588(18) 0.0526(14) 0.0321(5) 0.073(6) Uiso 0.556(12) 1 d PDU A 2
H10P H 0.6243 0.0640 0.0025 0.087 Uiso 0.556(12) 1 calc PR A 2
C11P C 0.762(2) 0.1289(16) 0.0490(6) 0.074(9) Uiso 0.556(12) 1 d PD A 2
C12P C 0.812(2) 0.1065(16) 0.0928(5) 0.086(7) Uiso 0.556(12) 1 d PDU A 2
H12P H 0.8812 0.1573 0.1052 0.104 Uiso 0.556(12) 1 calc PR A 2
C13P C 0.7622(15) 0.0125(13) 0.1181(5) 0.077(6) Uiso 0.556(12) 1 d PD A 2
H13P H 0.8014 -0.0018 0.1470 0.092 Uiso 0.556(12) 1 calc PR A 2
C14P C 0.5266(11) -0.1337(11) 0.1821(4) 0.105(6) Uani 0.556(12) 1 d PD A 2
C15P C 0.3864(13) -0.1985(15) 0.1924(7) 0.113(6) Uani 0.556(12) 1 d PD A 2
H15D H 0.3936 -0.2820 0.1832 0.170 Uiso 0.556(12) 1 calc PR A 2
H15E H 0.3105 -0.1601 0.1757 0.170 Uiso 0.556(12) 1 calc PR A 2
H15F H 0.3669 -0.1942 0.2247 0.170 Uiso 0.556(12) 1 calc PR A 2
C16P C 0.5162(19) -0.0032(11) 0.1965(7) 0.128(7) Uani 0.556(12) 1 d PD A 2
H16D H 0.4333 0.0329 0.1829 0.192 Uiso 0.556(12) 1 calc PR A 2
H16E H 0.6000 0.0397 0.1866 0.192 Uiso 0.556(12) 1 calc PR A 2
H16F H 0.5089 0.0014 0.2293 0.192 Uiso 0.556(12) 1 calc PR A 2
C17P C 0.938(2) -0.3362(16) 0.2787(6) 0.140(9) Uani 0.556(12) 1 d PDU A 2
H17P H 0.8791 -0.3090 0.3045 0.168 Uiso 0.556(12) 1 calc PR A 2
C18P C 1.075(2) -0.273(2) 0.2839(7) 0.138(8) Uani 0.556(12) 1 d PD A 2
H18D H 1.0600 -0.1874 0.2815 0.207 Uiso 0.556(12) 1 calc PR A 2
H18E H 1.1389 -0.2995 0.2602 0.207 Uiso 0.556(12) 1 calc PR A 2
H18F H 1.1148 -0.2923 0.3133 0.207 Uiso 0.556(12) 1 calc PR A 2
C19P C 0.947(3) -0.4667(16) 0.2830(8) 0.161(11) Uani 0.556(12) 1 d PD A 2
H19D H 0.8527 -0.5010 0.2806 0.241 Uiso 0.556(12) 1 calc PR A 2
H19E H 0.9869 -0.4872 0.3123 0.241 Uiso 0.556(12) 1 calc PR A 2
H19F H 1.0060 -0.4987 0.2590 0.241 Uiso 0.556(12) 1 calc PR A 2
C20P C 0.879(2) -0.3430(18) 0.1053(5) 0.118(8) Uani 0.556(12) 1 d PD A 2
H20P H 0.8216 -0.3012 0.0819 0.141 Uiso 0.556(12) 1 calc PR A 2
C21P C 0.865(3) -0.478(2) 0.0975(12) 0.167(11) Uani 0.556(12) 1 d PDU A 2
H21D H 0.8993 -0.4978 0.0673 0.250 Uiso 0.556(12) 1 calc PR A 2
H21E H 0.7672 -0.5018 0.1003 0.250 Uiso 0.556(12) 1 calc PR A 2
H21F H 0.9213 -0.5206 0.1200 0.250 Uiso 0.556(12) 1 calc PR A 2
C22P C 1.032(3) -0.303(3) 0.1003(12) 0.167(11) Uani 0.556(12) 1 d PDU A 2
H22D H 1.0638 -0.3204 0.0697 0.250 Uiso 0.556(12) 1 calc PR A 2
H22E H 1.0898 -0.3468 0.1219 0.250 Uiso 0.556(12) 1 calc PR A 2
H22F H 1.0387 -0.2179 0.1061 0.250 Uiso 0.556(12) 1 calc PR A 2
C23P C 0.8171(13) 0.2331(15) 0.0221(6) 0.060(10) Uani 0.556(12) 1 d PD A 2
C24P C 0.7761(15) 0.3702(10) -0.0426(4) 0.086(4) Uani 0.556(12) 1 d PDU A 2
H24P H 0.8794 0.3811 -0.0391 0.104 Uiso 0.556(12) 1 calc PR A 2
C25P C 0.7082(17) 0.4873(11) -0.0288(6) 0.111(6) Uani 0.556(12) 1 d PDU A 2
C26P C 0.528(3) 0.588(2) 0.0126(11) 0.159(8) Uani 0.556(12) 1 d PDU A 2
H26D H 0.4712 0.5746 0.0394 0.238 Uiso 0.556(12) 1 calc PR A 2
H26E H 0.4680 0.6134 -0.0123 0.238 Uiso 0.556(12) 1 calc PR A 2
H26F H 0.5972 0.6507 0.0188 0.238 Uiso 0.556(12) 1 calc PR A 2
C27P C 0.7495(15) 0.3420(13) -0.0928(4) 0.087(4) Uani 0.556(12) 1 d PDU A 2
H27C H 0.6485 0.3263 -0.0971 0.104 Uiso 0.556(12) 1 calc PR A 2
H27D H 0.7740 0.4129 -0.1109 0.104 Uiso 0.556(12) 1 calc PR A 2
C28P C 0.8306(11) 0.2377(11) -0.1101(4) 0.089(4) Uiso 0.556(12) 1 d PGDU A 2
C29P C 0.7695(12) 0.1267(12) -0.1180(6) 0.133(6) Uiso 0.556(12) 1 d PGDU A 2
H29P H 0.6721 0.1164 -0.1132 0.160 Uiso 0.556(12) 1 d PG A 2
C30P C 0.8506(17) 0.0304(10) -0.1329(6) 0.171(10) Uiso 0.556(12) 1 d PG A 2
H30P H 0.8078 -0.0450 -0.1370 0.205 Uiso 0.556(12) 1 d PG A 2
C31P C 0.9934(17) 0.0433(11) -0.1417(6) 0.148(8) Uiso 0.556(12) 1 d PG A 2
H31P H 1.0474 -0.0217 -0.1524 0.178 Uiso 0.556(12) 1 d PG A 2
C32P C 1.0542(12) 0.1545(13) -0.1344(6) 0.130(7) Uiso 0.556(12) 1 d PG A 2
H32P H 1.1509 0.1654 -0.1404 0.156 Uiso 0.556(12) 1 d PG A 2
C33P C 0.9744(11) 0.2503(11) -0.1185(4) 0.088(4) Uiso 0.556(12) 1 d PGDU A 2
H33P H 1.0182 0.3248 -0.1133 0.106 Uiso 0.556(12) 1 d PG A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23R N1R C24R 121.5(14) . . ?
C23R N1R H1R 119.2 . . ?
C24R N1R H1R 119.2 . . ?
C25R O4R C26R 119.0(15) . . ?
C2R C1R C6R 118.1(10) . . ?
C2R C1R C14R 118.9(10) . . ?
C6R C1R C14R 123.0(11) . . ?
C3R C2R C1R 122.3(11) . . ?
C3R C2R H2R 118.8 . . ?
C1R C2R H2R 118.8 . . ?
C4R C3R C2R 118.3(10) . . ?
C4R C3R C17R 122.7(12) . . ?
C2R C3R C17R 118.0(12) . . ?
C3R C4R C5R 122.0(10) . . ?
C3R C4R H4R 119.0 . . ?
C5R C4R H4R 119.0 . . ?
C6R C5R C4R 117.2(9) . . ?
C6R C5R C20R 119.9(11) . . ?
C4R C5R C20R 122.3(11) . . ?
C5R C6R C1R 121.3(9) . . ?
C5R C6R C7R 120.8(10) . . ?
C1R C6R C7R 117.9(10) . . ?
O1R C7R C8R 120.4(13) . . ?
O1R C7R C6R 121.1(13) . . ?
C8R C7R C6R 118.0(11) . . ?
C13R C8R C9R 119.4(9) . . ?
C13R C8R C7R 118.1(9) . . ?
C9R C8R C7R 122.3(10) . . ?
C10R C9R C8R 120.5(11) . . ?
C10R C9R H9R 119.7 . . ?
C8R C9R H9R 119.7 . . ?
C9R C10R C11R 119.7(11) . . ?
C9R C10R H10R 120.2 . . ?
C11R C10R H10R 120.2 . . ?
C10R C11R C12R 119.4(9) . . ?
C10R C11R C23R 123.9(12) . . ?
C12R C11R C23R 116.5(11) . . ?
C13R C12R C11R 120.9(11) . . ?
C13R C12R H12R 119.6 . . ?
C11R C12R H12R 119.6 . . ?
C12R C13R C8R 119.8(11) . . ?
C12R C13R H13R 120.1 . . ?
C8R C13R H13R 120.1 . . ?
C1R C14R C15R 108.6(13) . . ?
C1R C14R C16R 111.3(13) . . ?
C15R C14R C16R 110.0(13) . . ?
C1R C14R H14R 109.0 . . ?
C15R C14R H14R 109.0 . . ?
C16R C14R H14R 109.0 . . ?
C14R C15R H15A 109.5 . . ?
C14R C15R H15B 109.5 . . ?
H15A C15R H15B 109.5 . . ?
C14R C15R H15C 109.5 . . ?
H15A C15R H15C 109.5 . . ?
H15B C15R H15C 109.5 . . ?
C14R C16R H16A 109.5 . . ?
C14R C16R H16B 109.5 . . ?
H16A C16R H16B 109.5 . . ?
C14R C16R H16C 109.5 . . ?
H16A C16R H16C 109.5 . . ?
H16B C16R H16C 109.5 . . ?
C19R C17R C18R 121.6(14) . . ?
C19R C17R C3R 116.4(14) . . ?
C18R C17R C3R 116.2(13) . . ?
C19R C17R H17R 98.1 . . ?
C18R C17R H17R 98.1 . . ?
C3R C17R H17R 98.1 . . ?
C17R C18R H18A 109.5 . . ?
C17R C18R H18B 109.5 . . ?
H18A C18R H18B 109.5 . . ?
C17R C18R H18C 109.5 . . ?
H18A C18R H18C 109.5 . . ?
H18B C18R H18C 109.5 . . ?
C17R C19R H19A 109.5 . . ?
C17R C19R H19B 109.5 . . ?
H19A C19R H19B 109.5 . . ?
C17R C19R H19C 109.5 . . ?
H19A C19R H19C 109.5 . . ?
H19B C19R H19C 109.5 . . ?
C21R C20R C22R 113.6(15) . . ?
C21R C20R C5R 112.5(14) . . ?
C22R C20R C5R 112.3(15) . . ?
C21R C20R H20R 105.9 . . ?
C22R C20R H20R 105.9 . . ?
C5R C20R H20R 105.9 . . ?
C20R C21R H21A 109.5 . . ?
C20R C21R H21B 109.5 . . ?
H21A C21R H21B 109.5 . . ?
C20R C21R H21C 109.5 . . ?
H21A C21R H21C 109.5 . . ?
H21B C21R H21C 109.5 . . ?
C20R C22R H22A 109.5 . . ?
C20R C22R H22B 109.5 . . ?
H22A C22R H22B 109.5 . . ?
C20R C22R H22C 109.5 . . ?
H22A C22R H22C 109.5 . . ?
H22B C22R H22C 109.5 . . ?
O2R C23R N1R 121.4(16) . . ?
O2R C23R C11R 118.4(14) . . ?
N1R C23R C11R 116.6(14) . . ?
N1R C24R C25R 111.0(12) . . ?
N1R C24R C27R 112.5(13) . . ?
C25R C24R C27R 108.8(12) . . ?
N1R C24R H24R 108.1 . . ?
C25R C24R H24R 108.1 . . ?
C27R C24R H24R 108.1 . . ?
O3R C25R O4R 124.1(13) . . ?
O3R C25R C24R 123.3(13) . . ?
O4R C25R C24R 112.6(12) . . ?
C28R C27R C24R 112.7(11) . . ?
C28R C27R H27A 109.1 . . ?
C24R C27R H27A 109.1 . . ?
C28R C27R H27B 109.1 . . ?
C24R C27R H27B 109.1 . . ?
H27A C27R H27B 107.8 . . ?
C29R C28R C33R 117.2 . . ?
C29R C28R C27R 120.6(9) . . ?
C33R C28R C27R 122.1(9) . . ?
C30R C29R C28R 121.3 . . ?
C29R C30R C31R 121.0 . . ?
C32R C31R C30R 118.1 . . ?
C31R C32R C33R 121.2 . . ?
C32R C33R C28R 121.2 . . ?
C23P N1P C24P 123.3(10) . . ?
C23P N1P H1P 118.4 . . ?
C24P N1P H1P 118.4 . . ?
C25P O4P C26P 116.9(12) . . ?
C6P C1P C2P 122.0(9) . . ?
C6P C1P C14P 94.3(7) . . ?
C2P C1P C14P 143.6(10) . . ?
C1P C2P C3P 117.3(10) . . ?
C1P C2P H2P 121.3 . . ?
C3P C2P H2P 121.3 . . ?
C4P C3P C2P 119.0(9) . . ?
C4P C3P C17P 121.8(11) . . ?
C2P C3P C17P 118.9(11) . . ?
C3P C4P C5P 124.1(10) . . ?
C3P C4P H4P 118.0 . . ?
C5P C4P H4P 118.0 . . ?
C6P C5P C4P 114.4(9) . . ?
C6P C5P C20P 123.5(9) . . ?
C4P C5P C20P 121.7(10) . . ?
C1P C6P C5P 122.9(8) . . ?
C1P C6P C7P 96.9(7) . . ?
C5P C6P C7P 140.2(9) . . ?
O1P C7P C6P 112.4(11) . . ?
O1P C7P C8P 110.3(9) . . ?
C6P C7P C8P 114.7(10) . . ?
O1P C7P C14P 115.2(11) . . ?
C6P C7P C14P 83.7(6) . . ?
C8P C7P C14P 118.2(10) . . ?
C9P C8P C13P 116.8(8) . . ?
C9P C8P C7P 120.7(8) . . ?
C13P C8P C7P 122.5(8) . . ?
C8P C9P C10P 121.7(9) . . ?
C8P C9P H9P 119.2 . . ?
C10P C9P H9P 119.2 . . ?
C11P C10P C9P 120.8(10) . . ?
C11P C10P H10P 119.6 . . ?
C9P C10P H10P 119.6 . . ?
C10P C11P C12P 117.3(9) . . ?
C10P C11P C23P 122.0(9) . . ?
C12P C11P C23P 120.7(9) . . ?
C13P C12P C11P 121.7(10) . . ?
C13P C12P H12P 119.1 . . ?
C11P C12P H12P 119.1 . . ?
C12P C13P C8P 121.7(10) . . ?
C12P C13P H13P 119.2 . . ?
C8P C13P H13P 119.2 . . ?
C16P C14P C15P 109.7(10) . . ?
C16P C14P C1P 115.0(11) . . ?
C15P C14P C1P 112.9(10) . . ?
C16P C14P C7P 119.0(10) . . ?
C15P C14P C7P 113.6(10) . . ?
C1P C14P C7P 84.7(6) . . ?
C14P C15P H15D 109.5 . . ?
C14P C15P H15E 109.5 . . ?
H15D C15P H15E 109.5 . . ?
C14P C15P H15F 109.5 . . ?
H15D C15P H15F 109.5 . . ?
H15E C15P H15F 109.5 . . ?
C14P C16P H16D 109.5 . . ?
C14P C16P H16E 109.5 . . ?
H16D C16P H16E 109.5 . . ?
C14P C16P H16F 109.5 . . ?
H16D C16P H16F 109.5 . . ?
H16E C16P H16F 109.5 . . ?
C19P C17P C18P 114.3(14) . . ?
C19P C17P C3P 111.9(11) . . ?
C18P C17P C3P 113.1(11) . . ?
C19P C17P H17P 105.6 . . ?
C18P C17P H17P 105.6 . . ?
C3P C17P H17P 105.6 . . ?
C17P C18P H18D 109.5 . . ?
C17P C18P H18E 109.5 . . ?
H18D C18P H18E 109.5 . . ?
C17P C18P H18F 109.5 . . ?
H18D C18P H18F 109.5 . . ?
H18E C18P H18F 109.5 . . ?
C17P C19P H19D 109.5 . . ?
C17P C19P H19E 109.5 . . ?
H19D C19P H19E 109.5 . . ?
C17P C19P H19F 109.5 . . ?
H19D C19P H19F 109.5 . . ?
H19E C19P H19F 109.5 . . ?
C22P C20P C21P 110.4(13) . . ?
C22P C20P C5P 111.1(12) . . ?
C21P C20P C5P 110.2(12) . . ?
C22P C20P H20P 108.4 . . ?
C21P C20P H20P 108.4 . . ?
C5P C20P H20P 108.4 . . ?
C20P C21P H21D 109.5 . . ?
C20P C21P H21E 109.5 . . ?
H21D C21P H21E 109.5 . . ?
C20P C21P H21F 109.5 . . ?
H21D C21P H21F 109.5 . . ?
H21E C21P H21F 109.5 . . ?
C20P C22P H22D 109.5 . . ?
C20P C22P H22E 109.5 . . ?
H22D C22P H22E 109.5 . . ?
C20P C22P H22F 109.5 . . ?
H22D C22P H22F 109.5 . . ?
H22E C22P H22F 109.5 . . ?
O2P C23P N1P 119.9(10) . . ?
O2P C23P C11P 122.6(10) . . ?
N1P C23P C11P 117.0(8) . . ?
N1P C24P C25P 112.9(9) . . ?
N1P C24P C27P 111.9(10) . . ?
C25P C24P C27P 111.5(10) . . ?
N1P C24P H24P 106.7 . . ?
C25P C24P H24P 106.7 . . ?
C27P C24P H24P 106.7 . . ?
O3P C25P O4P 123.1(11) . . ?
O3P C25P C24P 121.2(11) . . ?
O4P C25P C24P 115.3(10) . . ?
O4P C26P H26D 109.5 . . ?
O4P C26P H26E 109.5 . . ?
H26D C26P H26E 109.5 . . ?
O4P C26P H26F 109.5 . . ?
H26D C26P H26F 109.5 . . ?
H26E C26P H26F 109.5 . . ?
C28P C27P C24P 114.0(9) . . ?
C28P C27P H27C 108.8 . . ?
C24P C27P H27C 108.8 . . ?
C28P C27P H27D 108.8 . . ?
C24P C27P H27D 108.8 . . ?
H27C C27P H27D 107.6 . . ?
C29P C28P C33P 118.0 . . ?
C29P C28P C27P 122.7(8) . . ?
C33P C28P C27P 119.3(8) . . ?
C28P C29P C30P 120.7 . . ?
C28P C29P H29P 119.7 . . ?
C30P C29P H29P 119.7 . . ?
C31P C30P C29P 121.2 . . ?
C31P C30P H30P 119.4 . . ?
C29P C30P H30P 119.4 . . ?
C32P C31P C30P 118.1 . . ?
C32P C31P H31P 120.9 . . ?
C30P C31P H31P 120.9 . . ?
C31P C32P C33P 120.9 . . ?
C31P C32P H32P 119.6 . . ?
C33P C32P H32P 119.6 . . ?
C32P C33P C28P 121.0 . . ?
C32P C33P H33P 119.5 . . ?
C28P C33P H33P 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1R C23R 1.339(10) . ?
N1R C24R 1.444(10) . ?
N1R H1R 0.8600 . ?
O1R C7R 1.226(10) . ?
O2R C23R 1.227(10) . ?
O3R C25R 1.187(10) . ?
O4R C25R 1.281(10) . ?
O4R C26R 1.434(10) . ?
C1R C2R 1.384(9) . ?
C1R C6R 1.396(9) . ?
C1R C14R 1.494(9) . ?
C2R C3R 1.372(9) . ?
C2R H2R 0.9300 . ?
C3R C4R 1.370(9) . ?
C3R C17R 1.491(9) . ?
C4R C5R 1.417(9) . ?
C4R H4R 0.9300 . ?
C5R C6R 1.385(9) . ?
C5R C20R 1.517(9) . ?
C6R C7R 1.503(9) . ?
C7R C8R 1.473(9) . ?
C8R C13R 1.387(9) . ?
C8R C9R 1.387(9) . ?
C9R C10R 1.372(9) . ?
C9R H9R 0.9300 . ?
C10R C11R 1.379(9) . ?
C10R H10R 0.9300 . ?
C11R C12R 1.398(9) . ?
C11R C23R 1.482(9) . ?
C12R C13R 1.353(9) . ?
C12R H12R 0.9300 . ?
C13R H13R 0.9300 . ?
C14R C15R 1.507(10) . ?
C14R C16R 1.525(10) . ?
C14R H14R 0.9800 . ?
C15R H15A 0.9600 . ?
C15R H15B 0.9600 . ?
C15R H15C 0.9600 . ?
C16R H16A 0.9600 . ?
C16R H16B 0.9600 . ?
C16R H16C 0.9600 . ?
C17R C19R 1.424(10) . ?
C17R C18R 1.477(10) . ?
C17R H17R 0.9800 . ?
C18R H18A 0.9600 . ?
C18R H18B 0.9600 . ?
C18R H18C 0.9600 . ?
C19R H19A 0.9600 . ?
C19R H19B 0.9600 . ?
C19R H19C 0.9600 . ?
C20R C21R 1.496(11) . ?
C20R C22R 1.512(11) . ?
C20R H20R 0.9800 . ?
C21R H21A 0.9600 . ?
C21R H21B 0.9600 . ?
C21R H21C 0.9600 . ?
C22R H22A 0.9600 . ?
C22R H22B 0.9600 . ?
C22R H22C 0.9600 . ?
C24R C25R 1.509(9) . ?
C24R C27R 1.520(10) . ?
C24R H24R 0.9800 . ?
C26R H26A 0.9600 . ?
C26R H26B 0.9600 . ?
C26R H26C 0.9600 . ?
C27R C28R 1.489(9) . ?
C27R H27A 0.9700 . ?
C27R H27B 0.9700 . ?
C28R C29R 1.3754 . ?
C28R C33R 1.3832 . ?
C29R C30R 1.3702 . ?
C29R H29R 0.9299 . ?
C30R C31R 1.3771 . ?
C30R H30R 0.9300 . ?
C31R C32R 1.3617 . ?
C31R H31R 0.9300 . ?
C32R C33R 1.3725 . ?
C32R H32R 0.9300 . ?
C33R H33R 0.9300 . ?
N1P C23P 1.349(9) . ?
N1P C24P 1.429(8) . ?
N1P H1P 0.8600 . ?
O1P C7P 1.407(9) . ?
O2P C23P 1.235(8) . ?
O3P C25P 1.216(9) . ?
O4P C25P 1.315(9) . ?
O4P C26P 1.444(10) . ?
C1P C6P 1.352(9) . ?
C1P C2P 1.379(9) . ?
C1P C14P 1.530(9) . ?
C2P C3P 1.396(9) . ?
C2P H2P 0.9300 . ?
C3P C4P 1.366(9) . ?
C3P C17P 1.540(9) . ?
C4P C5P 1.403(9) . ?
C4P H4P 0.9300 . ?
C5P C6P 1.376(8) . ?
C5P C20P 1.516(9) . ?
C6P C7P 1.514(8) . ?
C7P C8P 1.527(8) . ?
C7P C14P 1.655(10) . ?
C8P C9P 1.373(9) . ?
C8P C13P 1.384(9) . ?
C9P C10P 1.383(9) . ?
C9P H9P 0.9300 . ?
C10P C11P 1.375(9) . ?
C10P H10P 0.9300 . ?
C11P C12P 1.380(9) . ?
C11P C23P 1.480(8) . ?
C12P C13P 1.355(9) . ?
C12P H12P 0.9300 . ?
C13P H13P 0.9300 . ?
C14P C16P 1.501(9) . ?
C14P C15P 1.525(9) . ?
C15P H15D 0.9600 . ?
C15P H15E 0.9600 . ?
C15P H15F 0.9600 . ?
C16P H16D 0.9600 . ?
C16P H16E 0.9600 . ?
C16P H16F 0.9600 . ?
C17P C19P 1.446(10) . ?
C17P C18P 1.464(10) . ?
C17P H17P 0.9800 . ?
C18P H18D 0.9600 . ?
C18P H18E 0.9600 . ?
C18P H18F 0.9600 . ?
C19P H19D 0.9600 . ?
C19P H19E 0.9600 . ?
C19P H19F 0.9600 . ?
C20P C22P 1.506(10) . ?
C20P C21P 1.510(10) . ?
C20P H20P 0.9800 . ?
C21P H21D 0.9600 . ?
C21P H21E 0.9600 . ?
C21P H21F 0.9600 . ?
C22P H22D 0.9600 . ?
C22P H22E 0.9600 . ?
C22P H22F 0.9600 . ?
C24P C25P 1.494(9) . ?
C24P C27P 1.517(9) . ?
C24P H24P 0.9800 . ?
C26P H26D 0.9600 . ?
C26P H26E 0.9600 . ?
C26P H26F 0.9600 . ?
C27P C28P 1.468(8) . ?
C27P H27C 0.9700 . ?
C27P H27D 0.9700 . ?
C28P C29P 1.3689 . ?
C28P C33P 1.3760 . ?
C29P C30P 1.3762 . ?
C29P H29P 0.9300 . ?
C30P C31P 1.3693 . ?
C30P H30P 0.9300 . ?
C31P C32P 1.3674 . ?
C31P H31P 0.9300 . ?
C32P C33P 1.3743 . ?
C32P H32P 0.9300 . ?
C33P H33P 0.9300 . ?
