#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/79/7117969.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_7117969
loop_
_publ_author_name
'Guobao Huang'
'Zhenfeng He'
'Chen-Xi Cai'
'Fangfang Pan'
'Dingqiao Yang'
'Kari Rissanen'
'Wei Jiang'
_publ_section_title
;
 Bis-urea macrocycles with a deep cavity
;
_journal_name_full               Chem.Commun.
_journal_page_first              15490
_journal_paper_doi               10.1039/C5cc06768E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'1.4(C H2 Cl2), 2.6(C4 H8 O2), C68 H72 N4 O10'
_chemical_formula_sum            'C79.8 H95.6 Cl2.8 N4 O15.2'
_chemical_formula_weight         1453.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-09 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.545(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4884(7)
_cell_length_b                   17.1551(9)
_cell_length_c                   17.3844(8)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6420
_cell_measurement_theta_min      3.5660
_cell_volume                     3700.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -37.00   48.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586   57.0000 -150.0000 85

  2 omega  -47.00   53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586   77.0000  -60.0000 100

  3 omega   -3.00   87.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   57.0000 -150.0000 90

  4 omega    7.00   80.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305 -133.0000   49.2284 73

  5 omega  -50.00   39.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305  -57.0000   90.0000 89

  6 omega    2.00   87.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   57.0000   90.0000 85

  7 omega   26.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   37.0000  -90.0000 50

  8 omega  -12.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   77.0000  -30.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0404208000
_diffrn_orient_matrix_UB_12      0.0034064000
_diffrn_orient_matrix_UB_13      0.0253512000
_diffrn_orient_matrix_UB_21      -0.0073489000
_diffrn_orient_matrix_UB_22      -0.0410226000
_diffrn_orient_matrix_UB_23      -0.0011091000
_diffrn_orient_matrix_UB_31      0.0397342000
_diffrn_orient_matrix_UB_32      -0.0040148000
_diffrn_orient_matrix_UB_33      0.0322849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       plate
_exptl_crystal_F_000             1543
_exptl_crystal_size_max          0.5527
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0763
_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)+(0.1042P)²+2.1619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4270
_reflns_number_total             6696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06768e2.cif
_cod_data_source_block           4@1-syn
_cod_original_formula_sum        'C79.80 H95.60 Cl2.80 N4 O15.20'
_cod_database_code               7117969
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C40 H40 O8 N4'
_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.
;
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C38
 1.52 with sigma of 0.01
 H28A_$1-H32A
 2.2 with sigma of 0.01
 C44-Cl3 \\sim C44-Cl4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C33B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O10)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C44) = Uanis(C38)
4. Others
 Sof(Cl2)=1-FVAR(1)
 Sof(H40C)=Sof(H40D)=0.5*(1-FVAR(2))
 Sof(H40A)=Sof(H40B)=0.5*FVAR(2)
 Sof(Cl1)=FVAR(1)
 Fixed Sof: H31A(0.75) H31B(0.75) H31C(0.25) H31D(0.25) C32(0.75) H32A(0.75)
 H32B(0.75) C33(0.75) H33A(0.75) H33B(0.75) H33C(0.75) O11(0.8) O10(0.8)
 C36(0.8) H36A(0.8) H36B(0.8) C38(0.8) H38A(0.8) H38B(0.8) C32B(0.25)
 H32C(0.25) H32D(0.25) C33B(0.25) H33D(0.25) H33E(0.25) H33F(0.25) Cl4(0.2)
 C39(0.8) H39A(0.8) H39B(0.8) C42(0.8) H42A(0.8) H42B(0.8) Cl3(0.2) C44(0.2)
 H44A(0.2) H44B(0.2)
5.a Ternary CH refined with riding coordinates:
 C43(H43), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C40(H40C,H40D), C34(H34A,H34B), C35(H35A,H35B), C11(H11A,
 H11B), C13(H13A,H13B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C31(H31C,H31D), C32(H32A,H32B),
  C36(H36A,H36B), C38(H38A,H38B), C32B(H32C,H32D), C39(H39A,H39B), C42(H42A,
 H42B), C44(H44A,H44B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C3(H3A), C4(H4), C0AA(H0AA), C1AA(H1AA), C16(H16), C17(H17),
 C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C33B(H33D,H33E,H33F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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 0.6352(5) 0.3434(2) 0.2699(8) 0.116(2) Uani 0.61(2) 1 d . . . A 1
Cl2 Cl 0.6322(6) 0.3333(5) 0.2241(11) 0.096(4) Uani 0.39(2) 1 d . . . A 2
C40 C 0.7500 0.2854(3) 0.2500 0.0553(15) Uani 1 2 d S T P . .
H40A H 0.7717 0.2514 0.2951 0.066 Uiso 0.307(11) 1 calc R . . A 1
H40B H 0.7283 0.2514 0.2049 0.066 Uiso 0.307(11) 1 calc R . . A 1
H40C H 0.7379 0.2509 0.2938 0.066 Uiso 0.193(11) 1 calc R . . A 2
H40D H 0.7621 0.2509 0.2062 0.066 Uiso 0.193(11) 1 calc R . . A 2
O6 O 0.7435(2) 0.24936(15) 0.66833(13) 0.0491(7) Uani 1 1 d . . . . .
C34 C 0.7754(3) 0.1815(2) 0.7129(2) 0.0527(10) Uani 1 1 d . . . . .
H34A H 0.8549 0.1805 0.7247 0.063 Uiso 1 1 calc R . . . .
H34B H 0.7531 0.1341 0.6827 0.063 Uiso 1 1 calc R . . . .
C35 C 0.7741(4) 0.3172(2) 0.7126(2) 0.0556(11) Uani 1 1 d . . . . .
H35A H 0.7499 0.3642 0.6824 0.067 Uiso 1 1 calc R . . . .
H35B H 0.8536 0.3193 0.7232 0.067 Uiso 1 1 calc R . . . .
O1 O 0.61003(18) -0.09610(13) 0.73645(12) 0.0388(6) Uani 1 1 d . . . . .
O2 O 0.92876(19) -0.10289(13) 0.63710(12) 0.0380(6) Uani 1 1 d . . . . .
O3 O 0.75091(18) 0.18335(15) 0.39883(11) 0.0420(6) Uani 1 1 d . . . . .
O4 O 0.35476(18) 0.21987(15) 0.45433(13) 0.0433(6) Uani 1 1 d . . . . .
O5 O 1.0683(2) 0.33443(14) 0.59476(14) 0.0455(6) Uani 1 1 d . . . . .
C43 C 0.4175(3) -0.0194(2) 0.75551(17) 0.0345(8) Uani 1 1 d . . . . .
H43 H 0.3413 -0.0008 0.7462 0.041 Uiso 1 1 calc R . . . .
N2 N 0.6448(2) 0.20463(16) 0.49468(14) 0.0346(7) Uani 1 1 d . . . . .
H2 H 0.6363 0.2292 0.5380 0.042 Uiso 1 1 calc R . . . .
N3 N 0.8181(2) 0.24996(16) 0.50727(14) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.8007 0.2789 0.5458 0.039 Uiso 1 1 calc R . . . .
C1 C 0.4779(2) 0.00057(19) 0.68696(17) 0.0313(7) Uani 1 1 d . . . . .
C2 C 0.5743(3) -0.03784(19) 0.68535(17) 0.0331(8) Uani 1 1 d . . . . .
C3 C 0.6454(3) -0.0185(2) 0.62996(17) 0.0343(8) Uani 1 1 d . . . . .
H3A H 0.7123 -0.0448 0.6301 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6165(3) 0.03783(19) 0.57689(17) 0.0328(8) Uani 1 1 d . . . . .
H4 H 0.6661 0.0525 0.5419 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5146(3) 0.0758(2) 0.57165(17) 0.0326(8) Uani 1 1 d . . . . .
C6 C 0.4425(3) 0.05336(19) 0.62640(16) 0.0310(7) Uani 1 1 d . . . . .
C0AA C 0.3369(3) 0.08370(19) 0.61499(17) 0.0327(8) Uani 1 1 d . . . . .
H0AA H 0.2859 0.0663 0.6478 0.039 Uiso 1 1 calc R . . . .
C1AA C 0.3050(3) 0.1369(2) 0.55888(17) 0.0341(8) Uani 1 1 d . . . . .
H1AA H 0.2331 0.1560 0.5530 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3798(3) 0.1636(2) 0.50927(17) 0.0343(8) Uani 1 1 d . . . . .
C10 C 0.4821(2) 0.13228(19) 0.51393(17) 0.0318(7) Uani 1 1 d . . . . .
C11 C 0.5581(3) 0.1568(2) 0.45682(17) 0.0348(8) Uani 1 1 d . . . . .
H11A H 0.5889 0.1099 0.4344 0.042 Uiso 1 1 calc R . . . .
H11B H 0.5180 0.1867 0.4141 0.042 Uiso 1 1 calc R . . . .
C12 C 0.7397(3) 0.21128(19) 0.46271(17) 0.0316(7) Uani 1 1 d . . . . .
C13 C 0.9322(2) 0.2450(2) 0.49308(18) 0.0355(8) Uani 1 1 d . . . . .
H13A H 0.9598 0.2977 0.4828 0.043 Uiso 1 1 calc R . . . .
H13B H 0.9389 0.2120 0.4472 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9973(2) 0.2102(2) 0.56382(17) 0.0316(8) Uani 1 1 d . . . . .
C15 C 1.0614(3) 0.2571(2) 0.61400(18) 0.0345(8) Uani 1 1 d . . . . .
C16 C 1.1148(3) 0.2261(2) 0.68295(18) 0.0370(8) Uani 1 1 d . . . . .
H16 H 1.1581 0.2590 0.7177 0.044 Uiso 1 1 calc R . . . .
C17 C 1.1046(3) 0.1492(2) 0.70007(18) 0.0351(8) Uani 1 1 d . . . . .
H17 H 1.1424 0.1295 0.7465 0.042 Uiso 1 1 calc R . . . .
C18 C 1.0400(2) 0.0976(2) 0.65131(16) 0.0308(7) Uani 1 1 d . . . . .
C19 C 0.9848(2) 0.1300(2) 0.58200(16) 0.0304(7) Uani 1 1 d . . . . .
C20 C 0.9151(2) 0.0797(2) 0.53364(17) 0.0311(8) Uani 1 1 d . . . . .
H20 H 0.8790 0.0992 0.4865 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8998(3) 0.0045(2) 0.55402(17) 0.0324(8) Uani 1 1 d . . . . .
H21 H 0.8521 -0.0277 0.5215 0.039 Uiso 1 1 calc R . . . .
C22 C 0.9539(3) -0.0263(2) 0.62275(17) 0.0324(8) Uani 1 1 d . . . . .
C23 C 1.0254(2) 0.0173(2) 0.67077(17) 0.0320(8) Uani 1 1 d . . . . .
C24 C 0.5375(3) -0.1288(2) 0.78650(18) 0.0399(8) Uani 1 1 d . . . . .
H24 H 0.5444 -0.1869 0.7853 0.048 Uiso 1 1 calc R . . . .
C25 C 0.4209(3) -0.1079(2) 0.76367(19) 0.0395(9) Uani 1 1 d . . . . .
H25A H 0.3760 -0.1251 0.8039 0.047 Uiso 1 1 calc R . . . .
H25B H 0.3937 -0.1331 0.7140 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2475(3) 0.2501(2) 0.4444(2) 0.0478(9) Uani 1 1 d . . . . .
H26A H 0.2294 0.2737 0.4933 0.057 Uiso 1 1 calc R . . . .
H26B H 0.1953 0.2078 0.4293 0.057 Uiso 1 1 calc R . . . .
C27 C 0.2431(3) 0.3116(3) 0.3807(2) 0.0603(12) Uani 1 1 d . . . . .
H27A H 0.2954 0.3536 0.3967 0.072 Uiso 1 1 calc R . . . .
H27B H 0.2640 0.2876 0.3328 0.072 Uiso 1 1 calc R . . . .
C28 C 0.1322(4) 0.3458(3) 0.3648(3) 0.0743(14) Uani 1 1 d . . . . .
H28A H 0.1058 0.3601 0.4144 0.089 Uiso 1 1 calc DR . . . .
H28B H 0.0828 0.3060 0.3394 0.089 Uiso 1 1 calc R . . . .
C29 C 0.1301(5) 0.4174(3) 0.3133(4) 0.0959(18) Uani 1 1 d . . . . .
H29A H 0.1611 0.4045 0.2656 0.144 Uiso 1 1 calc GR . . . .
H29B H 0.1724 0.4591 0.3407 0.144 Uiso 1 1 calc GR . . . .
H29C H 0.0554 0.4348 0.3005 0.144 Uiso 1 1 calc GR . . . .
C30 C 1.1369(4) 0.3836(2) 0.6444(2) 0.0688(13) Uani 1 1 d . . . . .
H30A H 1.2118 0.3639 0.6487 0.083 Uiso 1 1 calc R . . . .
H30B H 1.1130 0.3844 0.6967 0.083 Uiso 1 1 calc R . . . .
C31 C 1.1315(5) 0.4637(3) 0.6106(3) 0.0871(17) Uani 1 1 d . . . . .
H31A H 1.0548 0.4791 0.6015 0.105 Uiso 0.75 1 calc R . . B 1
H31B H 1.1673 0.4998 0.6499 0.105 Uiso 0.75 1 calc R . . B 1
H31C H 1.0754 0.4948 0.6323 0.105 Uiso 0.25 1 calc R . . C 2
H31D H 1.1139 0.4612 0.5537 0.105 Uiso 0.25 1 calc R . . C 2
C32 C 1.1768(5) 0.4749(3) 0.5424(3) 0.0638(16) Uani 0.75 1 d . . . D 1
H32A H 1.1367 0.4422 0.5020 0.077 Uiso 0.75 1 calc DR . . D 1
H32B H 1.2517 0.4551 0.5502 0.077 Uiso 0.75 1 calc R . . D 1
C33 C 1.1800(6) 0.5565(3) 0.5115(4) 0.0749(18) Uani 0.75 1 d . . . D 1
H33A H 1.2083 0.5557 0.4612 0.112 Uiso 0.75 1 calc GR . . D 1
H33B H 1.2267 0.5887 0.5477 0.112 Uiso 0.75 1 calc GR . . D 1
H33C H 1.1070 0.5783 0.5053 0.112 Uiso 0.75 1 calc GR . . D 1
O11 O 0.4068(3) 0.3871(2) 0.6574(2) 0.0772(12) Uani 0.8 1 d . . . E 1
O10 O 0.5702(5) 0.4497(4) 0.5748(3) 0.089(2) Uani 0.8 1 d . U . E 1
C36 C 0.4669(6) 0.4541(3) 0.6838(4) 0.0783(18) Uani 0.8 1 d . . . E 1
H36A H 0.5305 0.4379 0.7194 0.094 Uiso 0.8 1 calc R . . E 1
H36B H 0.4217 0.4881 0.7129 0.094 Uiso 0.8 1 calc R . . E 1
C38 C 0.5045(9) 0.3828(5) 0.5475(4) 0.083(3) Uani 0.8 1 d D U . E 1
H38A H 0.5461 0.3490 0.5156 0.100 Uiso 0.8 1 calc R . . E 1
H38B H 0.4396 0.4011 0.5145 0.100 Uiso 0.8 1 calc R . . E 1
C32B C 1.2529(19) 0.5042(10) 0.6335(11) 0.076(6) Uani 0.25 1 d . . . D 2
H32C H 1.2655 0.5135 0.6900 0.091 Uiso 0.25 1 calc R . . D 2
H32D H 1.3097 0.4686 0.6190 0.091 Uiso 0.25 1 calc R . . D 2
C33B C 1.257(2) 0.5812(13) 0.5901(13) 0.101(7) Uani 0.25 1 d . U . D 2
H33D H 1.2711 0.5709 0.5366 0.151 Uiso 0.25 1 calc GR . . D 2
H33E H 1.3153 0.6136 0.6157 0.151 Uiso 0.25 1 calc GR . . D 2
H33F H 1.1884 0.6085 0.5900 0.151 Uiso 0.25 1 calc GR . . D 2
Cl4 Cl 0.4632(9) 0.3175(6) 0.6377(5) 0.064(2) Uani 0.2 1 d D U . F 2
C39 C 0.5033(7) 0.4989(4) 0.6179(4) 0.0819(19) Uani 0.8 1 d . U . E 1
H39A H 0.4399 0.5172 0.5833 0.098 Uiso 0.8 1 calc R . . E 1
H39B H 0.5450 0.5451 0.6379 0.098 Uiso 0.8 1 calc R . . E 1
C42 C 0.4709(9) 0.3367(6) 0.6136(5) 0.066(3) Uani 0.8 1 d D U . E 1
H42A H 0.4279 0.2909 0.5940 0.079 Uiso 0.8 1 calc R . . E 1
H42B H 0.5352 0.3179 0.6471 0.079 Uiso 0.8 1 calc R . . E 1
Cl3 Cl 0.5779(11) 0.4613(7) 0.6157(8) 0.110(3) Uani 0.2 1 d D U . F 2
C44 C 0.512(4) 0.3815(19) 0.576(2) 0.083(3) Uani 0.2 1 d D . . F 2
H44A H 0.4504 0.3999 0.5389 0.100 Uiso 0.2 1 calc R . . F 2
H44B H 0.5613 0.3530 0.5451 0.100 Uiso 0.2 1 calc R . . F 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 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13 5 17 0.0554 -13.0000 5.0000 17.0000 0.9735 -0.1284 0.0122
15 -5 -14 0.0596 15.0000 -5.0000 -14.0000 -0.9783 0.1104 0.1641
-10 2 -18 0.2674 -10.0000 2.0000 -18.0000 -0.0453 0.0114 -0.9865
-3 2 24 0.1737 -3.0000 2.0000 24.0000 0.7365 -0.0866 0.6476
4 -23 -6 0.0109 4.0000 -23.0000 -6.0000 -0.3921 0.9208 0.0576
-4 23 6 0.0201 -4.0000 23.0000 6.0000 0.3921 -0.9208 -0.0576
11 16 -11 0.0672 11.0000 16.0000 -11.0000 -0.6690 -0.7250 0.0177
-11 -16 12 0.0575 -11.0000 -16.0000 12.0000 0.6943 0.7239 0.0146
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
Cl1 C40 Cl1 113.3(4) 2_655 .
Cl1 C40 H40A 108.9 2_655 .
Cl1 C40 H40A 108.9 . .
Cl1 C40 H40B 108.9 2_655 .
Cl1 C40 H40B 108.9 . .
Cl2 C40 Cl2 122.2(6) 2_655 .
Cl2 C40 H40C 106.8 . .
Cl2 C40 H40C 106.8 2_655 .
Cl2 C40 H40D 106.8 2_655 .
Cl2 C40 H40D 106.8 . .
H40A C40 H40B 107.7 . .
H40C C40 H40D 106.6 . .
C35 O6 C34 109.4(3) . .
O6 C34 C34 110.3(3) . 2_656
O6 C34 H34A 109.6 . .
O6 C34 H34B 109.6 . .
C34 C34 H34A 109.6 2_656 .
C34 C34 H34B 109.6 2_656 .
H34A C34 H34B 108.1 . .
O6 C35 C35 111.1(3) . 2_656
O6 C35 H35A 109.4 . .
O6 C35 H35B 109.4 . .
C35 C35 H35A 109.4 2_656 .
C35 C35 H35B 109.4 2_656 .
H35A C35 H35B 108.0 . .
C2 O1 C24 119.5(3) . .
C22 O2 C24 114.7(3) . 2_656
C9 O4 C26 118.5(3) . .
C15 O5 C30 118.4(3) . .
C1 C43 H43 110.4 . .
C1 C43 C23 109.8(2) . 2_656
C1 C43 C25 106.7(3) . .
C23 C43 H43 110.4 2_656 .
C25 C43 H43 110.4 . .
C25 C43 C23 109.1(3) . 2_656
C11 N2 H2 120.1 . .
C12 N2 H2 120.1 . .
C12 N2 C11 119.8(3) . .
C12 N3 H3 119.1 . .
C12 N3 C13 121.7(3) . .
C13 N3 H3 119.1 . .
C2 C1 C43 114.9(3) . .
C2 C1 C6 119.3(3) . .
C6 C1 C43 125.8(3) . .
O1 C2 C3 115.1(3) . .
C1 C2 O1 123.7(3) . .
C1 C2 C3 121.2(3) . .
C2 C3 H3A 120.4 . .
C4 C3 C2 119.3(3) . .
C4 C3 H3A 120.4 . .
C3 C4 H4 118.8 . .
C3 C4 C5 122.4(3) . .
C5 C4 H4 118.8 . .
C4 C5 C6 117.3(3) . .
C10 C5 C4 122.6(3) . .
C10 C5 C6 120.1(3) . .
C1 C6 C5 119.8(3) . .
C0AA C6 C1 123.1(3) . .
C0AA C6 C5 117.1(3) . .
C6 C0AA H0AA 118.6 . .
C1AA C0AA C6 122.7(3) . .
C1AA C0AA H0AA 118.6 . .
C0AA C1AA H1AA 120.2 . .
C0AA C1AA C9 119.5(3) . .
C9 C1AA H1AA 120.2 . .
O4 C9 C1AA 122.6(3) . .
O4 C9 C10 116.9(3) . .
C10 C9 C1AA 120.6(3) . .
C5 C10 C11 120.2(3) . .
C9 C10 C5 119.7(3) . .
C9 C10 C11 120.0(3) . .
N2 C11 C10 110.6(2) . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
O3 C12 N2 121.7(3) . .
O3 C12 N3 124.0(3) . .
N3 C12 N2 114.3(3) . .
N3 C13 H13A 109.9 . .
N3 C13 H13B 109.9 . .
N3 C13 C14 109.0(2) . .
H13A C13 H13B 108.3 . .
C14 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
C15 C14 C13 120.2(3) . .
C15 C14 C19 119.7(3) . .
C19 C14 C13 119.9(3) . .
O5 C15 C14 117.4(3) . .
O5 C15 C16 122.4(3) . .
C14 C15 C16 120.2(3) . .
C15 C16 H16 119.8 . .
C17 C16 C15 120.4(3) . .
C17 C16 H16 119.8 . .
C16 C17 H17 118.8 . .
C16 C17 C18 122.5(3) . .
C18 C17 H17 118.8 . .
C17 C18 C19 116.7(3) . .
C17 C18 C23 122.6(3) . .
C19 C18 C23 120.7(3) . .
C14 C19 C18 120.6(3) . .
C14 C19 C20 121.8(3) . .
C20 C19 C18 117.6(3) . .
C19 C20 H20 119.5 . .
C21 C20 C19 121.0(3) . .
C21 C20 H20 119.5 . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.6(3) . .
C22 C21 H21 119.7 . .
O2 C22 C21 114.4(3) . .
C23 C22 O2 123.7(3) . .
C23 C22 C21 121.9(3) . .
C18 C23 C43 122.3(3) . 2_656
C22 C23 C43 119.6(3) . 2_656
C22 C23 C18 118.1(3) . .
O1 C24 H24 108.3 . .
O1 C24 C25 113.8(3) . .
O2 C24 O1 107.7(3) 2_656 .
O2 C24 H24 108.3 2_656 .
O2 C24 C25 110.3(3) 2_656 .
C25 C24 H24 108.3 . .
C43 C25 H25A 110.5 . .
C43 C25 H25B 110.5 . .
C24 C25 C43 106.1(3) . .
C24 C25 H25A 110.5 . .
C24 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
O4 C26 H26A 110.3 . .
O4 C26 H26B 110.3 . .
O4 C26 C27 107.1(3) . .
H26A C26 H26B 108.5 . .
C27 C26 H26A 110.3 . .
C27 C26 H26B 110.3 . .
C26 C27 H27A 109.4 . .
C26 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C28 C27 C26 111.1(4) . .
C28 C27 H27A 109.4 . .
C28 C27 H27B 109.4 . .
C27 C28 H28A 109.1 . .
C27 C28 H28B 109.1 . .
C27 C28 C29 112.3(4) . .
H28A C28 H28B 107.9 . .
C29 C28 H28A 109.1 . .
C29 C28 H28B 109.1 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O5 C30 H30A 110.1 . .
O5 C30 H30B 110.1 . .
O5 C30 C31 108.1(4) . .
H30A C30 H30B 108.4 . .
C31 C30 H30A 110.1 . .
C31 C30 H30B 110.1 . .
C30 C31 H31A 107.9 . .
C30 C31 H31B 107.9 . .
C30 C31 H31C 110.3 . .
C30 C31 H31D 110.3 . .
C30 C31 C32B 106.9(7) . .
H31A C31 H31B 107.2 . .
H31C C31 H31D 108.6 . .
C32 C31 C30 117.4(5) . .
C32 C31 H31A 107.9 . .
C32 C31 H31B 107.9 . .
C32B C31 H31C 110.3 . .
C32B C31 H31D 110.3 . .
C31 C32 H32A 107.8 . .
C31 C32 H32B 107.8 . .
C31 C32 C33 117.8(5) . .
H32A C32 H32B 107.2 . .
C33 C32 H32A 107.8 . .
C33 C32 H32B 107.8 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C36 O11 C42 110.4(6) . .
C39 O10 C38 106.9(7) . .
O11 C36 H36A 109.3 . .
O11 C36 H36B 109.3 . .
O11 C36 C39 111.5(5) . .
H36A C36 H36B 108.0 . .
C39 C36 H36A 109.3 . .
C39 C36 H36B 109.3 . .
O10 C38 H38A 109.4 . .
O10 C38 H38B 109.4 . .
O10 C38 C42 111.3(6) . .
H38A C38 H38B 108.0 . .
C42 C38 H38A 109.4 . .
C42 C38 H38B 109.4 . .
C31 C32B H32C 109.9 . .
C31 C32B H32D 109.9 . .
H32C C32B H32D 108.3 . .
C33B C32B C31 108.9(17) . .
C33B C32B H32C 109.9 . .
C33B C32B H32D 109.9 . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33E 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
O10 C39 C36 109.9(6) . .
O10 C39 H39A 109.7 . .
O10 C39 H39B 109.7 . .
C36 C39 H39A 109.7 . .
C36 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
O11 C42 C38 107.9(7) . .
O11 C42 H42A 110.1 . .
O11 C42 H42B 110.1 . .
C38 C42 H42A 110.1 . .
C38 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
Cl4 C44 Cl3 117(2) . .
Cl4 C44 H44A 108.1 . .
Cl4 C44 H44B 108.1 . .
Cl3 C44 H44A 108.1 . .
Cl3 C44 H44B 108.1 . .
H44A C44 H44B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C40 1.810(5) .
Cl2 C40 1.700(7) .
C40 Cl1 1.810(5) 2_655
C40 Cl2 1.700(7) 2_655
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 H40C 0.9900 .
C40 H40D 0.9900 .
O6 C34 1.430(5) .
O6 C35 1.423(4) .
C34 C34 1.500(7) 2_656
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C35 1.495(7) 2_656
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O1 C2 1.377(4) .
O1 C24 1.439(4) .
O2 C22 1.381(4) .
O2 C24 1.418(4) 2_656
O3 C12 1.232(4) .
O4 C9 1.369(4) .
O4 C26 1.428(4) .
O5 C15 1.373(4) .
O5 C30 1.421(5) .
C43 H43 1.0000 .
C43 C1 1.520(4) .
C43 C23 1.530(4) 2_656
C43 C25 1.525(5) .
N2 H2 0.8800 .
N2 C11 1.455(4) .
N2 C12 1.370(4) .
N3 H3 0.8800 .
N3 C12 1.351(4) .
N3 C13 1.476(4) .
C1 C2 1.376(4) .
C1 C6 1.420(4) .
C2 C3 1.421(4) .
C3 H3A 0.9500 .
C3 C4 1.356(5) .
C4 H4 0.9500 .
C4 C5 1.423(4) .
C5 C6 1.436(4) .
C5 C10 1.420(5) .
C6 C0AA 1.411(4) .
C0AA H0AA 0.9500 .
C0AA C1AA 1.362(5) .
C1AA H1AA 0.9500 .
C1AA C9 1.418(4) .
C9 C10 1.380(4) .
C10 C11 1.510(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.518(4) .
C14 C15 1.376(5) .
C14 C19 1.423(5) .
C15 C16 1.408(5) .
C16 H16 0.9500 .
C16 C17 1.361(5) .
C17 H17 0.9500 .
C17 C18 1.414(5) .
C18 C19 1.431(4) .
C18 C23 1.434(5) .
C19 C20 1.429(5) .
C20 H20 0.9500 .
C20 C21 1.358(5) .
C21 H21 0.9500 .
C21 C22 1.407(4) .
C22 C23 1.372(5) .
C23 C43 1.530(4) 2_656
C24 O2 1.418(4) 2_656
C24 H24 1.0000 .
C24 C25 1.509(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.525(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.501(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.518(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.494(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 H31C 0.9900 .
C31 H31D 0.9900 .
C31 C32 1.383(7) .
C31 C32B 1.67(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.501(8) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O11 C36 1.419(7) .
O11 C42 1.453(11) .
O10 C38 1.458(9) .
O10 C39 1.454(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C39 1.492(9) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C42 1.494(7) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C32B C33B 1.53(3) .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
Cl4 C44 1.70(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
Cl3 C44 1.71(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C34 O6 C35 C35 -57.2(5) . . . 2_656
C35 O6 C34 C34 58.3(5) . . . 2_656
O1 C2 C3 C4 179.5(3) . . . .
O1 C24 C25 C43 -51.8(3) . . . .
O2 C22 C23 C43 0.5(4) . . . 2_656
O2 C22 C23 C18 -176.7(3) . . . .
O2 C24 C25 C43 69.3(3) 2_656 . . .
O4 C9 C10 C5 177.6(3) . . . .
O4 C9 C10 C11 -3.7(4) . . . .
O4 C26 C27 C28 178.8(3) . . . .
O5 C15 C16 C17 179.2(3) . . . .
O5 C30 C31 C32 -68.9(6) . . . .
O5 C30 C31 C32B -147.5(8) . . . .
C43 C1 C2 O1 6.6(4) . . . .
C43 C1 C2 C3 -172.6(3) . . . .
C43 C1 C6 C5 170.5(3) . . . .
C43 C1 C6 C0AA -11.8(5) . . . .
N3 C13 C14 C15 -104.2(3) . . . .
N3 C13 C14 C19 70.3(4) . . . .
C1 C43 C25 C24 66.3(3) . . . .
C1 C2 C3 C4 -1.2(5) . . . .
C1 C6 C0AA C1AA 177.0(3) . . . .
C2 O1 C24 O2 -108.8(3) . . . 2_656
C2 O1 C24 C25 13.8(4) . . . .
C2 C1 C6 C5 -10.2(4) . . . .
C2 C1 C6 C0AA 167.4(3) . . . .
C2 C3 C4 C5 -3.5(5) . . . .
C3 C4 C5 C6 1.3(5) . . . .
C3 C4 C5 C10 -177.0(3) . . . .
C4 C5 C6 C1 5.6(4) . . . .
C4 C5 C6 C0AA -172.2(3) . . . .
C4 C5 C10 C9 176.2(3) . . . .
C4 C5 C10 C11 -2.5(5) . . . .
C5 C6 C0AA C1AA -5.2(5) . . . .
C5 C10 C11 N2 -72.0(4) . . . .
C6 C1 C2 O1 -172.7(3) . . . .
C6 C1 C2 C3 8.1(5) . . . .
C6 C5 C10 C9 -2.0(5) . . . .
C6 C5 C10 C11 179.3(3) . . . .
C6 C0AA C1AA C9 0.0(5) . . . .
C0AA C1AA C9 O4 -176.6(3) . . . .
C0AA C1AA C9 C10 4.4(5) . . . .
C1AA C9 C10 C5 -3.4(5) . . . .
C1AA C9 C10 C11 175.4(3) . . . .
C9 O4 C26 C27 179.5(3) . . . .
C9 C10 C11 N2 109.3(3) . . . .
C10 C5 C6 C1 -176.0(3) . . . .
C10 C5 C6 C0AA 6.2(4) . . . .
C11 N2 C12 O3 6.5(5) . . . .
C11 N2 C12 N3 -173.0(3) . . . .
C12 N2 C11 C10 158.1(3) . . . .
C12 N3 C13 C14 -118.7(3) . . . .
C13 N3 C12 O3 -16.1(5) . . . .
C13 N3 C12 N2 163.4(3) . . . .
C13 C14 C15 O5 -3.7(4) . . . .
C13 C14 C15 C16 174.7(3) . . . .
C13 C14 C19 C18 -175.7(3) . . . .
C13 C14 C19 C20 2.4(4) . . . .
C14 C15 C16 C17 0.9(5) . . . .
C14 C19 C20 C21 -176.4(3) . . . .
C15 O5 C30 C31 179.2(4) . . . .
C15 C14 C19 C18 -1.1(4) . . . .
C15 C14 C19 C20 177.0(3) . . . .
C15 C16 C17 C18 -1.1(5) . . . .
C16 C17 C18 C19 0.1(4) . . . .
C16 C17 C18 C23 -177.2(3) . . . .
C17 C18 C19 C14 1.0(4) . . . .
C17 C18 C19 C20 -177.2(3) . . . .
C17 C18 C23 C43 -2.5(4) . . . 2_656
C17 C18 C23 C22 174.6(3) . . . .
C18 C19 C20 C21 1.7(4) . . . .
C19 C14 C15 O5 -178.2(3) . . . .
C19 C14 C15 C16 0.1(4) . . . .
C19 C18 C23 C43 -179.7(3) . . . 2_656
C19 C18 C23 C22 -2.6(4) . . . .
C19 C20 C21 C22 -1.2(4) . . . .
C20 C21 C22 O2 178.5(3) . . . .
C20 C21 C22 C23 -1.4(4) . . . .
C21 C22 C23 C43 -179.6(3) . . . 2_656
C21 C22 C23 C18 3.3(4) . . . .
C23 C43 C1 C2 72.7(4) 2_656 . . .
C23 C43 C1 C6 -108.0(3) 2_656 . . .
C23 C43 C25 C24 -52.2(3) 2_656 . . .
C23 C18 C19 C14 178.4(3) . . . .
C23 C18 C19 C20 0.2(4) . . . .
C24 O1 C2 C1 10.8(4) . . . .
C24 O1 C2 C3 -170.0(3) . . . .
C24 O2 C22 C21 -166.1(3) 2_656 . . .
C24 O2 C22 C23 13.9(4) 2_656 . . .
C25 C43 C1 C2 -45.4(4) . . . .
C25 C43 C1 C6 133.9(3) . . . .
C26 O4 C9 C1AA -3.0(5) . . . .
C26 O4 C9 C10 176.0(3) . . . .
C26 C27 C28 C29 169.0(4) . . . .
C30 O5 C15 C14 -177.9(3) . . . .
C30 O5 C15 C16 3.7(5) . . . .
C30 C31 C32 C33 -175.1(5) . . . .
C30 C31 C32B C33B 171.4(13) . . . .
O11 C36 C39 O10 -59.3(8) . . . .
O10 C38 C42 O11 61.1(10) . . . .
C36 O11 C42 C38 -58.0(8) . . . .
C38 O10 C39 C36 58.9(8) . . . .
C39 O10 C38 C42 -61.7(10) . . . .
C42 O11 C36 C39 58.4(7) . . . .
