#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/18/4001852.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_4001852
loop_
_publ_author_name
'Zhao, Xiaotao'
'Huang, Cancan'
'Gulcur, Murat'
'Batsanov, Andrei S.'
'Baghernejad, Masoud'
'Hong, Wenjing'
'Bryce, Martin R.'
'Wandlowski, Thomas'
_publ_section_title
;
 Oligo(aryleneethynylene)s with Terminal Pyridyl Groups: Synthesis and
 Length Dependence of the Tunneling-to-Hopping Transition of
 Single-Molecule Conductances
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4340
_journal_paper_doi               10.1021/cm4029484
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'C88 H100 N2 O6,C H2 Cl2,3(C2 H6 O)'
_chemical_formula_sum            'C95 H120 Cl2 N2 O9'
_chemical_formula_weight         1504.82
_chemical_melting_point          477.0(4)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-14
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                117.735(17)
_cell_angle_beta                 95.132(18)
_cell_angle_gamma                97.491(17)
_cell_formula_units_Z            1
_cell_length_a                   8.8088(13)
_cell_length_b                   16.589(3)
_cell_length_c                   17.178(3)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.8769
_cell_measurement_theta_min      2.8114
_cell_volume                     2170.4(8)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'CrystalClear-SM Expert2.0 (Rigaku, 2009)'
_computing_data_reduction
;
transformed to Bruker format using Rigaku CrystalClear-SM Expert2.0 
(Rigaku, 2009), then processed using APEX2
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL-2012, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn 724+ CCD area detector'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'CrystalLogic Kappa (3-circle)'
_diffrn_measurement_device_type  'CrystalLogic Kappa 3-circle diffractometer'
_diffrn_measurement_method       'profile data from thick-slice ω-scans'
_diffrn_orient_matrix_UB_11      0.0524285000
_diffrn_orient_matrix_UB_12      0.0071065000
_diffrn_orient_matrix_UB_13      0.0354472000
_diffrn_orient_matrix_UB_21      -0.0306441000
_diffrn_orient_matrix_UB_22      -0.0430849000
_diffrn_orient_matrix_UB_23      -0.0063049000
_diffrn_orient_matrix_UB_31      0.0510687000
_diffrn_orient_matrix_UB_32      -0.0186121000
_diffrn_orient_matrix_UB_33      -0.0279204000
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'double crystal Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16158
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.21
_diffrn_reflns_theta_min         2.40
_diffrn_source
'undulator, beamline I19, Diamond Light Source, RAL'
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.7727.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7284
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1208P)²+0.1306P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5115
_reflns_number_total             7284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm4029484_si_002.cif
_cod_data_source_block           OAE7
_cod_original_cell_volume        2170.4(7)
_cod_database_code               4001852
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C1(0.5) H1A(0.5) H1B(0.5) O1A(0.75) O1B(0.25)
 N1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) C5A(0.5) H5A(0.5)
 C6A(0.5) H6A(0.5) N1B(0.5) C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5)
 C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) C28A(0.75) H28A(0.75) H28B(0.75)
 C28B(0.25) H28C(0.25) H28D(0.25) C29A(0.75) H29A(0.75) H29B(0.75) C30A(0.75)
 H30A(0.75) H30B(0.75) C31A(0.75) H31A(0.75) H31B(0.75) C32A(0.75) H32A(0.75)
 H32B(0.75) C33A(0.75) H33A(0.75) H33B(0.75) H33C(0.75) C29B(0.25) H29C(0.25)
 H29D(0.25) C30B(0.25) H30C(0.25) H30D(0.25) C31B(0.25) H31C(0.25) H31D(0.25)
 C32B(0.25) H32C(0.25) H32D(0.25) C33B(0.25) H33D(0.25) H33E(0.25) H33F(0.25)
 C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) O4(0.5)
 H4(0.5)
 Fixed Uiso: H1A(0.081) H1B(0.081) H2A(0.114) H3A(0.087) H5A(0.073) H6A(0.11)
 H2B(0.114) H3B(0.087) H5B(0.073) H6B(0.11) H10(0.061) H11(0.062) H13(0.062)
 H14(0.063) H19(0.06) H22(0.055) H26(0.054) H28A(0.066) H28B(0.066) H28C(0.068)
 H28D(0.068) H29A(0.075) H29B(0.075) H30A(0.074) H30B(0.074) H31A(0.087)
 H31B(0.087) H32A(0.09) H32B(0.09) H33A(0.124) H33B(0.124) H33C(0.124)
 H29C(0.07) H29D(0.07) H30C(0.082) H30D(0.082) H31C(0.057) H31D(0.057)
 H32C(0.126) H32D(0.126) H33D(0.123) H33E(0.123) H33F(0.123) H34A(0.059)
 H34B(0.059) H35A(0.061) H35B(0.061) H36A(0.058) H36B(0.058) H37A(0.058)
 H37B(0.058) H38A(0.067) H38B(0.067) H39A(0.106) H39B(0.106) H39C(0.106)
 H40A(0.056) H40B(0.056) H41A(0.056) H41B(0.056) H42A(0.057) H42B(0.057)
 H43A(0.057) H43B(0.057) H44A(0.068) H44B(0.068) H45A(0.113) H45B(0.113)
 H45C(0.113) H46A(0.121) H46B(0.121) H46C(0.121) H47A(0.107) H47B(0.107)
 Fixed X: H1A(0.7535) H1B(0.7472) H2A(0.5938) H3A(0.5126) H5A(0.7915)
 H6A(0.8838) H2B(0.6647) H3B(0.553) H5B(0.8247) H6B(0.9015) H10(0.2972)
 H11(0.1942) H13(0.5593) H14(0.6598) H19(0.3311) H22(0.008) H26(0.2292)
 H28A(0.5031) H28B(0.5654) H28C(0.4536) H28D(0.5707) H29A(0.7622) H29B(0.7739)
 H30A(0.6379) H30B(0.6615) H31A(0.9156) H31B(0.9384) H32A(0.8076) H32B(0.8177)
 H33A(1.0886) H33B(1.0332) H33C(1.0926) H29C(0.5939) H29D(0.7072) H30C(0.8279)
 H30D(0.7012) H31C(0.9283) H31D(0.7754) H32C(1.0127) H32D(0.8563) H33D(1.111)
 H33E(0.9981) H33F(0.948) H34A(-0.2359) H34B(-0.1547) H35A(-0.3264) H35B(-
 0.4029) H36A(-0.4983) H36B(-0.4177) H37A(-0.6682) H37B(-0.5866) H38A(-0.7559)
 H38B(-0.6784) H39A(-0.9271) H39B(-0.9474) H39C(-0.8521) H40A(0.4145)
 H40B(0.3242) H41A(0.4029) H41B(0.4891) H42A(0.5749) H42B(0.6619) H43A(0.663)
 H43B(0.7448) H44A(0.9122) H44B(0.834) H45A(1.0104) H45B(1.0724) H45C(0.9339)
 H46A(0.8268) H46B(0.7438) H46C(0.6854) H47A(0.597) H47B(0.6571) H4(0.4254)
 Fixed Y: H1A(0.2533) H1B(0.211) H2A(1.4534) H3A(1.2977) H5A(1.3264)
 H6A(1.4783) H2B(1.4692) H3B(1.3114) H5B(1.3144) H6B(1.4702) H10(1.0172)
 H11(0.8601) H13(0.8367) H14(0.9926) H19(0.3819) H22(0.5392) H26(0.102)
 H28A(0.5089) H28B(0.4557) H28C(0.4948) H28D(0.4769) H29A(0.5827) H29B(0.5561)
 H30A(0.7054) H30B(0.6804) H31A(0.7407) H31B(0.7167) H32A(0.8675) H32B(0.8417)
 H33A(0.8916) H33B(0.9631) H33C(0.8743) H29C(0.6445) H29D(0.5727) H30C(0.6142)
 H30D(0.6763) H31C(0.7119) H31D(0.7558) H32C(0.7943) H32D(0.8356) H33D(0.8888)
 H33E(0.9537) H33F(0.8884) H34A(0.4576) H34B(0.4268) H35A(0.2824) H35B(0.3078)
 H36A(0.4282) H36B(0.4063) H37A(0.2815) H37B(0.2583) H38A(0.4052) H38B(0.3786)
 H39A(0.2589) H39B(0.3178) H39C(0.2354) H40A(0.0285) H40B(0.0388) H41A(-0.0938)
 H41B(-0.1071) H42A(0.0516) H42B(0.0369) H43A(-0.0744) H43B(-0.0935)
 H44A(0.0552) H44B(0.0699) H45A(-0.0697) H45B(0.0235) H45C(-0.0535)
 H46A(0.3197) H46B(0.356) H46C(0.3724) H47A(0.2141) H47B(0.197) H4(0.27)
 Fixed Z: H1A(0.1369) H1B(0.0315) H2A(1.0025) H3A(0.9072) H5A(0.7445)
 H6A(0.8537) H2B(0.9929) H3B(0.9) H5B(0.7237) H6B(0.813) H10(0.6953)
 H11(0.6035) H13(0.4722) H14(0.5625) H19(0.2077) H22(0.4055) H26(0.0229)
 H28A(0.1949) H28B(0.2453) H28C(0.1706) H28D(0.2355) H29A(0.3381) H29B(0.2371)
 H30A(0.3502) H30B(0.2507) H31A(0.3965) H31B(0.2972) H32A(0.4131) H32B(0.3117)
 H33A(0.4432) H33B(0.4139) H33C(0.3437) H29C(0.229) H29D(0.1899) H30C(0.3332)
 H30D(0.3775) H31C(0.2813) H31D(0.2892) H32C(0.436) H32D(0.4462) H33D(0.3869)
 H33E(0.4428) H33F(0.3373) H34A(0.3596) H34B(0.4263) H35A(0.3534) H35B(0.2816)
 H36A(0.3944) H36B(0.4678) H37A(0.327) H37B(0.3992) H38A(0.443) H38B(0.5136)
 H39A(0.3713) H39B(0.4732) H39C(0.4448) H40A(-0.0345) H40B(-0.1139) H41A(-
 0.2201) H41B(-0.1419) H42A(-0.1658) H42B(-0.089) H43A(-0.2753) H43B(-0.2001)
 H44A(-0.1366) H44B(-0.2155) H45A(-0.2409) H45B(-0.2443) H45C(-0.3194)
 H46A(0.0795) H46B(0.1655) H46C(0.0841) H47A(-0.0069) H47B(0.0739) H4(0.0566)
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.981
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.5137(3) 0.24969(10) 0.06688(15) 0.0778(5) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.81354(17) 0.36815(10) 0.10141(11) 0.0926(5) Uani 0.5 1 d . . P A 1
C1 C 0.7190(6) 0.2613(3) 0.0849(3) 0.0673(12) Uani 0.5 1 d . . P A 1
H1A H 0.7535 0.2533 0.1369 0.081 Uiso 0.5 1 d R U P A 1
H1B H 0.7472 0.2110 0.0315 0.081 Uiso 0.5 1 d R U P A 1
O1A O 0.4592(3) 0.5576(3) 0.3193(2) 0.0557(8) Uani 0.75 1 d D . P B 1
O1B O 0.4331(13) 0.5637(9) 0.2984(9) 0.0557(8) Uani 0.25 1 d D . P B 2
O2 O -0.11015(15) 0.36035(8) 0.30223(9) 0.0513(4) Uani 1 1 d . . . . .
O3 O 0.22364(15) -0.06931(8) -0.10210(9) 0.0484(4) Uani 1 1 d . . . . .
N1A N 0.7385(15) 1.4831(8) 0.9350(8) 0.102(3) Uani 0.5 1 d D . P C 1
C2A C 0.6350(18) 1.4271(9) 0.9487(10) 0.095(3) Uani 0.5 1 d D . P C 1
H2A H 0.5938 1.4534 1.0025 0.114 Uiso 0.5 1 d R U P C 1
C3A C 0.585(2) 1.3343(9) 0.8928(10) 0.072(2) Uani 0.5 1 d D . P C 1
H3A H 0.5126 1.2977 0.9072 0.087 Uiso 0.5 1 d R U P C 1
C4A C 0.6422(6) 1.2949(4) 0.8153(4) 0.0513(16) Uiso 0.5 1 d D . P C 1
C5A C 0.7504(18) 1.3509(8) 0.7985(10) 0.061(2) Uani 0.5 1 d D . P C 1
H5A H 0.7915 1.3264 0.7445 0.073 Uiso 0.5 1 d R U P C 1
C6A C 0.801(2) 1.4421(9) 0.8621(8) 0.092(3) Uani 0.5 1 d D . P C 1
H6A H 0.8838 1.4783 0.8537 0.110 Uiso 0.5 1 d R U P C 1
N1B N 0.7999(16) 1.4825(8) 0.9131(8) 0.102(3) Uani 0.5 1 d D . P C 2
C2B C 0.6977(18) 1.4366(9) 0.9372(10) 0.095(3) Uani 0.5 1 d D . P C 2
H2B H 0.6647 1.4692 0.9929 0.114 Uiso 0.5 1 d R U P C 2
C3B C 0.630(2) 1.3420(9) 0.8820(9) 0.072(2) Uani 0.5 1 d D . P C 2
H3B H 0.5530 1.3114 0.9000 0.087 Uiso 0.5 1 d R U P C 2
C4B C 0.6781(6) 1.2940(3) 0.8011(3) 0.0471(15) Uiso 0.5 1 d D . P C 2
C5B C 0.7875(19) 1.3442(9) 0.7785(11) 0.061(2) Uani 0.5 1 d D . P C 2
H5B H 0.8247 1.3144 0.7237 0.073 Uiso 0.5 1 d R U P C 2
C6B C 0.836(3) 1.4364(9) 0.8332(8) 0.092(3) Uani 0.5 1 d D . P C 2
H6B H 0.9015 1.4702 0.8130 0.110 Uiso 0.5 1 d R U P C 2
C7 C 0.6024(2) 1.19837(13) 0.74701(13) 0.0539(5) Uani 1 1 d . . . . .
C8 C 0.5520(2) 1.11783(12) 0.69718(13) 0.0496(5) Uani 1 1 d . . . . .
C9 C 0.4897(2) 1.02103(12) 0.63914(12) 0.0462(5) Uani 1 1 d . . . . .
C10 C 0.3508(2) 0.98037(13) 0.64979(13) 0.0512(5) Uani 1 1 d . . . . .
H10 H 0.2972 1.0172 0.6953 0.061 Uiso 1 1 d R U . . .
C11 C 0.2894(2) 0.88681(13) 0.59526(14) 0.0517(5) Uani 1 1 d . . . . .
H11 H 0.1942 0.8601 0.6035 0.062 Uiso 1 1 d R U . . .
C12 C 0.3659(2) 0.83200(12) 0.52849(12) 0.0458(5) Uani 1 1 d . . . . .
C13 C 0.5055(2) 0.87334(13) 0.51762(14) 0.0517(5) Uani 1 1 d . . . . .
H13 H 0.5593 0.8367 0.4722 0.062 Uiso 1 1 d R U . . .
C14 C 0.5653(2) 0.96575(13) 0.57131(14) 0.0528(5) Uani 1 1 d . . . . .
H14 H 0.6598 0.9926 0.5625 0.063 Uiso 1 1 d R U . . .
C15 C 0.3073(2) 0.73502(12) 0.47248(13) 0.0481(5) Uani 1 1 d . . . . .
C16 C 0.2633(2) 0.65300(12) 0.42441(13) 0.0474(5) Uani 1 1 d . . . . .
C17 C 0.2165(2) 0.55550(12) 0.36588(13) 0.0473(5) Uani 1 1 d . . . . .
C18 C 0.3138(2) 0.50779(13) 0.30730(14) 0.0526(5) Uani 1 1 d D . . . .
C19 C 0.2657(2) 0.41383(12) 0.24807(14) 0.0503(5) Uani 1 1 d . . . . .
H19 H 0.3311 0.3819 0.2077 0.060 Uiso 1 1 d R U . . .
C20 C 0.1221(2) 0.36567(12) 0.24692(12) 0.0450(4) Uani 1 1 d . . . . .
C21 C 0.0262(2) 0.41282(12) 0.30675(12) 0.0429(4) Uani 1 1 d . . . . .
C22 C 0.0735(2) 0.50711(12) 0.36531(12) 0.0455(4) Uani 1 1 d . . . . .
H22 H 0.0080 0.5392 0.4055 0.055 Uiso 1 1 d R U . . .
C23 C 0.0779(2) 0.26914(12) 0.18527(12) 0.0452(4) Uani 1 1 d . . . . .
C24 C 0.0473(2) 0.18859(12) 0.13088(12) 0.0435(4) Uani 1 1 d . . . . .
C25 C 0.0215(2) 0.09336(12) 0.06427(12) 0.0419(4) Uani 1 1 d . . . . .
C26 C 0.1359(2) 0.06039(12) 0.01344(12) 0.0448(5) Uani 1 1 d . . . . .
H26 H 0.2292 0.1020 0.0229 0.054 Uiso 1 1 d R U . . .
C27 C 0.1167(2) -0.03152(11) -0.05026(12) 0.0411(4) Uani 1 1 d . . . . .
C28A C 0.5527(4) 0.5173(2) 0.2529(3) 0.0552(8) Uani 0.75 1 d D . P B 1
H28A H 0.5031 0.5089 0.1949 0.066 Uiso 0.75 1 d R U P B 1
H28B H 0.5654 0.4557 0.2453 0.066 Uiso 0.75 1 d R U P B 1
C28B C 0.5214(13) 0.5246(8) 0.2297(8) 0.057(4) Uiso 0.25 1 d D . P B 2
H28C H 0.4536 0.4948 0.1706 0.068 Uiso 0.25 1 d R U P B 2
H28D H 0.5707 0.4769 0.2355 0.068 Uiso 0.25 1 d R U P B 2
C29A C 0.7098(3) 0.58206(19) 0.2843(2) 0.0625(8) Uani 0.75 1 d D . P B 1
H29A H 0.7622 0.5827 0.3381 0.075 Uiso 0.75 1 d R U P B 1
H29B H 0.7739 0.5561 0.2371 0.075 Uiso 0.75 1 d R U P B 1
C30A C 0.7061(3) 0.67967(19) 0.3053(2) 0.0618(8) Uani 0.75 1 d D . P B 1
H30A H 0.6379 0.7054 0.3502 0.074 Uiso 0.75 1 d R U P B 1
H30B H 0.6615 0.6804 0.2507 0.074 Uiso 0.75 1 d R U P B 1
C31A C 0.8706(6) 0.7421(3) 0.3424(4) 0.0722(15) Uani 0.75 1 d D . P B 1
H31A H 0.9156 0.7407 0.3965 0.087 Uiso 0.75 1 d R U P B 1
H31B H 0.9384 0.7167 0.2972 0.087 Uiso 0.75 1 d R U P B 1
C32A C 0.8683(4) 0.8399(2) 0.3646(3) 0.0749(9) Uani 0.75 1 d D . P B 1
H32A H 0.8076 0.8675 0.4131 0.090 Uiso 0.75 1 d R U P B 1
H32B H 0.8177 0.8417 0.3117 0.090 Uiso 0.75 1 d R U P B 1
C33A C 1.0360(7) 0.8976(5) 0.3940(6) 0.082(2) Uani 0.75 1 d D . P B 1
H33A H 1.0886 0.8916 0.4432 0.124 Uiso 0.75 1 d R U P B 1
H33B H 1.0332 0.9631 0.4139 0.124 Uiso 0.75 1 d R U P B 1
H33C H 1.0926 0.8743 0.3437 0.124 Uiso 0.75 1 d R U P B 1
C29B C 0.6459(10) 0.5995(6) 0.2383(6) 0.058(2) Uiso 0.25 1 d D . P B 2
H29C H 0.5939 0.6445 0.2290 0.070 Uiso 0.25 1 d R U P B 2
H29D H 0.7072 0.5727 0.1899 0.070 Uiso 0.25 1 d R U P B 2
C30B C 0.7575(12) 0.6532(8) 0.3263(6) 0.068(3) Uiso 0.25 1 d D . P B 2
H30C H 0.8279 0.6142 0.3332 0.082 Uiso 0.25 1 d R U P B 2
H30D H 0.7012 0.6763 0.3775 0.082 Uiso 0.25 1 d R U P B 2
C31B C 0.8488(18) 0.7347(9) 0.3194(9) 0.047(3) Uiso 0.25 1 d D . P B 2
H31C H 0.9283 0.7119 0.2813 0.057 Uiso 0.25 1 d R U P B 2
H31D H 0.7754 0.7558 0.2892 0.057 Uiso 0.25 1 d R U P B 2
C32B C 0.9341(18) 0.8136(9) 0.4068(9) 0.105(4) Uiso 0.25 1 d D . P B 2
H32C H 1.0127 0.7943 0.4360 0.126 Uiso 0.25 1 d R U P B 2
H32D H 0.8563 0.8356 0.4462 0.126 Uiso 0.25 1 d R U P B 2
C33B C 1.002(3) 0.8936(15) 0.3922(17) 0.082(7) Uiso 0.25 1 d D . P B 2
H33D H 1.1110 0.8888 0.3869 0.123 Uiso 0.25 1 d R U P B 2
H33E H 0.9981 0.9537 0.4428 0.123 Uiso 0.25 1 d R U P B 2
H33F H 0.9480 0.8884 0.3373 0.123 Uiso 0.25 1 d R U P B 2
C34 C -0.2088(2) 0.40397(13) 0.36474(13) 0.0488(5) Uani 1 1 d . . . . .
H34A H -0.2359 0.4576 0.3596 0.059 Uiso 1 1 d R U . . .
H34B H -0.1547 0.4268 0.4263 0.059 Uiso 1 1 d R U . . .
C35 C -0.3541(2) 0.33393(13) 0.34470(13) 0.0508(5) Uani 1 1 d . . . . .
H35A H -0.3264 0.2824 0.3534 0.061 Uiso 1 1 d R U . . .
H35B H -0.4029 0.3078 0.2816 0.061 Uiso 1 1 d R U . . .
C36 C -0.4690(2) 0.37790(12) 0.40477(13) 0.0486(5) Uani 1 1 d . . . . .
H36A H -0.4983 0.4282 0.3944 0.058 Uiso 1 1 d R U . . .
H36B H -0.4177 0.4063 0.4678 0.058 Uiso 1 1 d R U . . .
C37 C -0.6160(2) 0.30914(12) 0.38976(13) 0.0485(5) Uani 1 1 d . . . . .
H37A H -0.6682 0.2815 0.3270 0.058 Uiso 1 1 d R U . . .
H37B H -0.5866 0.2583 0.3992 0.058 Uiso 1 1 d R U . . .
C38 C -0.7293(2) 0.35292(14) 0.45084(14) 0.0561(5) Uani 1 1 d . . . . .
H38A H -0.7559 0.4052 0.4430 0.067 Uiso 1 1 d R U . . .
H38B H -0.6784 0.3786 0.5136 0.067 Uiso 1 1 d R U . . .
C39 C -0.8769(3) 0.28536(17) 0.43355(17) 0.0709(6) Uani 1 1 d . . . . .
H39A H -0.9271 0.2589 0.3713 0.106 Uiso 1 1 d R U . . .
H39B H -0.9474 0.3178 0.4732 0.106 Uiso 1 1 d R U . . .
H39C H -0.8521 0.2354 0.4448 0.106 Uiso 1 1 d R U . . .
C40 C 0.3572(2) -0.00633(12) -0.09663(13) 0.0469(5) Uani 1 1 d . . . . .
H40A H 0.4145 0.0285 -0.0345 0.056 Uiso 1 1 d R U . . .
H40B H 0.3242 0.0388 -0.1139 0.056 Uiso 1 1 d R U . . .
C41 C 0.4598(2) -0.06047(12) -0.15796(13) 0.0463(4) Uani 1 1 d . . . . .
H41A H 0.4029 -0.0938 -0.2201 0.056 Uiso 1 1 d R U . . .
H41B H 0.4891 -0.1071 -0.1419 0.056 Uiso 1 1 d R U . . .
C42 C 0.6060(2) 0.00417(12) -0.15144(13) 0.0471(5) Uani 1 1 d . . . . .
H42A H 0.5749 0.0516 -0.1658 0.057 Uiso 1 1 d R U . . .
H42B H 0.6619 0.0369 -0.0890 0.057 Uiso 1 1 d R U . . .
C43 C 0.7161(2) -0.04430(13) -0.21245(13) 0.0475(5) Uani 1 1 d . . . . .
H43A H 0.6630 -0.0744 -0.2753 0.057 Uiso 1 1 d R U . . .
H43B H 0.7448 -0.0935 -0.2001 0.057 Uiso 1 1 d R U . . .
C44 C 0.8629(2) 0.02261(14) -0.20021(15) 0.0563(5) Uani 1 1 d . . . . .
H44A H 0.9122 0.0552 -0.1366 0.068 Uiso 1 1 d R U . . .
H44B H 0.8340 0.0699 -0.2155 0.068 Uiso 1 1 d R U . . .
C45 C 0.9803(3) -0.02316(19) -0.25604(19) 0.0756(7) Uani 1 1 d . . . . .
H45A H 1.0104 -0.0697 -0.2409 0.113 Uiso 1 1 d R U . . .
H45B H 1.0724 0.0235 -0.2443 0.113 Uiso 1 1 d R U . . .
H45C H 0.9339 -0.0535 -0.3194 0.113 Uiso 1 1 d R U . . .
C46 C 0.7275(8) 0.3296(5) 0.1005(4) 0.0809(14) Uiso 0.5 1 d . . P D 2
H46A H 0.8268 0.3197 0.0795 0.121 Uiso 0.5 1 d R U P D 2
H46B H 0.7438 0.3560 0.1655 0.121 Uiso 0.5 1 d R U P D 2
H46C H 0.6854 0.3724 0.0841 0.121 Uiso 0.5 1 d R U P D 2
C47 C 0.6124(12) 0.2407(5) 0.0588(5) 0.0891(18) Uiso 0.5 1 d . . P D 2
H47A H 0.5970 0.2141 -0.0069 0.107 Uiso 0.5 1 d R U P D 2
H47B H 0.6571 0.1970 0.0739 0.107 Uiso 0.5 1 d R U P D 2
O4 O 0.4651(9) 0.2497(5) 0.0885(5) 0.119(3) Uiso 0.5 1 d . . P D 2
H4 H 0.4254 0.2700 0.0566 0.059(13) Uiso 0.5 1 d R . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1418 0.1507 '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
Cl2 C1 Cl1 111.8(3) . .
C18 O1A C28A 117.6(3) . .
C18 O1B C28B 120.1(11) . .
C21 O2 C34 118.10(13) . .
C27 O3 C40 116.91(13) . .
C6A N1A C2A 115.4(11) . .
N1A C2A C3A 125.5(11) . .
C4A C3A C2A 118.0(9) . .
C3A C4A C5A 118.3(7) . .
C3A C4A C7 126.4(6) . .
C5A C4A C7 115.3(7) . .
C6A C5A C4A 118.9(10) . .
N1A C6A C5A 123.4(11) . .
C6B N1B C2B 117.0(11) . .
N1B C2B C3B 122.9(11) . .
C4B C3B C2B 118.5(9) . .
C3B C4B C5B 117.0(7) . .
C3B C4B C7 116.0(6) . .
C5B C4B C7 126.9(6) . .
C6B C5B C4B 119.5(10) . .
N1B C6B C5B 124.6(11) . .
C8 C7 C4A 170.3(3) . .
C8 C7 C4B 173.2(3) . .
C7 C8 C9 178.5(2) . .
C10 C9 C8 119.88(19) . .
C10 C9 C14 118.49(16) . .
C14 C9 C8 121.63(18) . .
C11 C10 C9 120.90(19) . .
C10 C11 C12 120.32(18) . .
C11 C12 C13 118.62(16) . .
C11 C12 C15 121.62(17) . .
C13 C12 C15 119.74(18) . .
C14 C13 C12 120.85(19) . .
C13 C14 C9 120.81(18) . .
C16 C15 C12 177.5(2) . .
C15 C16 C17 177.8(2) . .
C18 C17 C16 119.63(17) . .
C22 C17 C16 120.81(18) . .
C22 C17 C18 119.56(16) . .
O1A C18 C17 115.8(2) . .
O1A C18 C19 124.3(2) . .
O1B C18 C17 114.8(6) . .
O1B C18 C19 123.5(6) . .
C19 C18 C17 119.63(18) . .
C18 C19 C20 120.79(19) . .
C19 C20 C21 119.64(16) . .
C19 C20 C23 118.82(17) . .
C21 C20 C23 121.54(17) . .
O2 C21 C20 115.80(15) . .
O2 C21 C22 124.61(17) . .
C22 C21 C20 119.60(17) . .
C21 C22 C17 120.77(18) . .
C24 C23 C20 176.3(2) . .
C23 C24 C25 175.86(19) . .
C26 C25 C24 119.54(16) . .
C26 C25 C27 119.30(16) . 2
C27 C25 C24 121.15(17) 2 .
C27 C26 C25 121.29(17) . .
O3 C27 C25 115.77(15) . 2
O3 C27 C26 124.82(16) . .
C26 C27 C25 119.41(17) . 2
O1A C28A C29A 107.5(3) . .
O1B C28B C29B 108.6(10) . .
C30A C29A C28A 115.4(3) . .
C29A C30A C31A 111.8(3) . .
C32A C31A C30A 112.3(4) . .
C31A C32A C33A 110.4(4) . .
C28B C29B C30B 117.1(8) . .
C29B C30B C31B 103.6(8) . .
C32B C31B C30B 114.4(11) . .
C31B C32B C33B 109.1(14) . .
O2 C34 C35 108.54(14) . .
C34 C35 C36 111.11(15) . .
C35 C36 C37 113.34(15) . .
C38 C37 C36 113.23(15) . .
C39 C38 C37 113.01(17) . .
O3 C40 C41 108.96(14) . .
C40 C41 C42 110.35(15) . .
C43 C42 C41 114.20(15) . .
C42 C43 C44 111.97(15) . .
C45 C44 C43 114.03(18) . .
O4 C47 C46 113.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C1 1.777(5) .
Cl2 C1 1.738(5) .
O1A C18 1.372(4) .
O1A C28A 1.425(4) .
O1B C18 1.376(11) .
O1B C28B 1.415(13) .
O2 C21 1.362(2) .
O2 C34 1.428(2) .
O3 C27 1.363(2) .
O3 C40 1.433(2) .
N1A C2A 1.331(10) .
N1A C6A 1.325(11) .
C2A C3A 1.363(11) .
C3A C4A 1.360(10) .
C4A C5A 1.386(9) .
C4A C7 1.448(6) .
C5A C6A 1.372(10) .
N1B C2B 1.321(10) .
N1B C6B 1.316(10) .
C2B C3B 1.410(10) .
C3B C4B 1.383(10) .
C4B C5B 1.390(10) .
C4B C7 1.438(5) .
C5B C6B 1.351(10) .
C7 C8 1.195(3) .
C8 C9 1.434(2) .
C9 C10 1.388(3) .
C9 C14 1.395(3) .
C10 C11 1.384(3) .
C11 C12 1.387(3) .
C12 C13 1.399(3) .
C12 C15 1.426(2) .
C13 C14 1.365(3) .
C15 C16 1.201(3) .
C16 C17 1.427(2) .
C17 C18 1.401(3) .
C17 C22 1.399(3) .
C18 C19 1.385(3) .
C19 C20 1.399(3) .
C20 C21 1.400(3) .
C20 C23 1.422(2) .
C21 C22 1.387(2) .
C23 C24 1.196(2) .
C24 C25 1.426(2) .
C25 C26 1.390(3) .
C25 C27 1.409(2) 2
C26 C27 1.377(3) .
C27 C25 1.408(2) 2
C28A C29A 1.517(4) .
C28B C29B 1.488(11) .
C29A C30A 1.492(4) .
C30A C31A 1.552(5) .
C31A C32A 1.487(6) .
C32A C33A 1.550(6) .
C29B C30B 1.516(10) .
C30B C31B 1.540(12) .
C31B C32B 1.498(12) .
C32B C33B 1.520(14) .
C34 C35 1.506(3) .
C35 C36 1.516(3) .
C36 C37 1.525(3) .
C37 C38 1.514(3) .
C38 C39 1.509(3) .
C40 C41 1.495(3) .
C41 C42 1.524(2) .
C42 C43 1.512(3) .
C43 C44 1.519(3) .
C44 C45 1.507(3) .
C46 C47 1.487(10) .
C47 O4 1.437(10) .
#BEGIN Loops that were not found in dictionaries:
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.124 0.260 0.913 101.6 27.7
2 -0.124 0.740 0.087 101.6 27.7
#END Loops that were not found in dictionaries
