#------------------------------------------------------------------------------
#$Date: 2015-10-20 17:01:58 +0300 (Tue, 20 Oct 2015) $
#$Revision: 169192 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/79/7117967.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_7117967
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
'C68 H72 N4 O10, 2.5(C4 H6 N2), C H2 Cl2, 2(H2 O)'
_chemical_formula_sum            'C79 H93 Cl2 N9 O12'
_chemical_formula_weight         1431.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   other
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8532(2)
_cell_length_b                   16.58652(16)
_cell_length_c                   19.13712(18)
_cell_measurement_reflns_used    10737
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.2190
_cell_measurement_theta_min      3.5040
_cell_volume                     7571.44(12)
_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_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 91

  2 omega   54.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 43

  3 omega   52.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 39

  4 omega   42.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 57

  5 omega   39.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 100

  6 omega   37.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 48

  7 omega  -36.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000 -120.0000 68

  8 omega  -28.00   33.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000    0.0000 61

  9 omega  -49.00   33.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  120.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0540203000
_diffrn_orient_matrix_UB_12      0.0437204000
_diffrn_orient_matrix_UB_13      -0.0226463000
_diffrn_orient_matrix_UB_21      -0.0322841000
_diffrn_orient_matrix_UB_22      0.0412142000
_diffrn_orient_matrix_UB_23      -0.0598714000
_diffrn_orient_matrix_UB_31      -0.0145858000
_diffrn_orient_matrix_UB_32      0.0708068000
_diffrn_orient_matrix_UB_33      0.0488084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.861
_diffrn_reflns_theta_min         3.526
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.962
_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    1.256
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.2921
_exptl_crystal_size_mid          0.2458
_exptl_crystal_size_min          0.1008
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8120
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1189P)²+4.8315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2042
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                6922
_reflns_number_total             8120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06768e2.cif
_cod_data_source_block           acn@1-syn
_cod_original_cell_volume        7571.45(12)
_cod_database_code               7117967
_chemical_oxdiff_formula         'C80 H10 O20 N2'
_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 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C44
 1.15 with sigma of 0.01
 C44-C43
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C45B) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(N7B) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C36) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H31A(0.5) H31B(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) C33B(0.5) H33C(0.5) H33D(0.5) C34(0.5) H34A(0.5) H34B(0.5) C34B(0.5)
 H34C(0.5) H34D(0.5) C35(0.5) H35A(0.5) H35B(0.5) C35B(0.5) H35C(0.5) H35D(0.5)
 C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C36B(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
 O3(0.5) O3B(0.5) O5(0.5) O5B(0.5) H43A(0.5) H43B(0.5) H43C(0.5) H47A(0.5)
 H47B(0.5) Cl2(0.25) Cl2B(0.25) C45B(0.23) H45A(0.23) H45B(0.23) H45C(0.23)
 C46B(0.23) N7B(0.23) H41A(0.5) H41B(0.5) H41C(0.5) C37(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) N3(0.5) C45(0.27) H45D(0.27) H45E(0.27) H45F(0.27)
 C46(0.27) N7(0.27) C39(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) N4(0.5)
 Fixed X: N7B(0.95516)
 Fixed Y: C45B(0.25) C46B(0.25) N7B(0.25)
 Fixed Z: N7B(0.22208)
5.a Riding coordinates:
 C43(H43A,H43B,H43C)
5.b Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C30(H30), C32(H32)
5.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,
 H18B), C20(H20A,H20B), C31(H31A,H31B), C33(H33A,H33B), C33B(H33C,H33D),
 C34(H34A,H34B), C34B(H34C,H34D), C35(H35A,H35B), C35B(H35C,H35D), C47(H47A,
 H47B)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C24(H24), C25(H25), C26(H26), C27(H27),
 N1(H1), N2(H2)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C45B(H45A,
 H45B,H45C), C41(H41A,H41B,H41C), C38(H38A,H38B,H38C), C45(H45D,H45E,H45F),
 C40(H40A,H40B,H40C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_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
C1 C 0.81670(8) 0.47883(11) 0.23289(9) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.76495(8) 0.43694(11) 0.24138(9) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.75117(7) 0.37040(10) 0.19712(9) 0.0235(3) Uani 1 1 d . . . . .
C4 C 0.78909(7) 0.35221(10) 0.14213(9) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.7799 0.3118 0.1104 0.030 Uiso 1 1 calc R . . . .
C5 C 0.83874(8) 0.39249(11) 0.13452(10) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.8631 0.3783 0.0987 0.034 Uiso 1 1 calc R . . . .
C6 C 0.85318(8) 0.45544(11) 0.18066(10) 0.0277(4) Uani 1 1 d . . . . .
C6CA C 0.84083(9) 0.45756(14) 0.63672(11) 0.0373(5) Uani 1 1 d . . . . .
C7 C 0.72576(9) 0.46024(11) 0.29342(10) 0.0317(4) Uani 1 1 d . . . . .
H7 H 0.7340 0.5031 0.3230 0.038 Uiso 1 1 calc R . . . .
C8 C 0.67616(9) 0.42030(12) 0.30044(11) 0.0346(4) Uani 1 1 d . . . . .
H8 H 0.6503 0.4373 0.3337 0.041 Uiso 1 1 calc R . . . .
C9 C 0.66371(8) 0.35358(12) 0.25781(10) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.70044(7) 0.32595(10) 0.20776(9) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.68453(10) 0.2500 0.16723(13) 0.0248(5) Uani 1 2 d S T P . .
H11 H 0.7023 0.2500 0.1211 0.030 Uiso 1 2 calc RS T P . .
C12 C 0.62063(11) 0.2500 0.15998(15) 0.0340(6) Uani 1 2 d S T P . .
H12A H 0.6084 0.2975 0.1346 0.041 Uiso 0.5 1 calc R . . . .
H12B H 0.6084 0.2025 0.1346 0.041 Uiso 0.5 1 calc R . . . .
C13 C 0.59624(11) 0.2500 0.23279(16) 0.0338(6) Uani 1 2 d S T P . .
H13 H 0.5553 0.2500 0.2286 0.041 Uiso 1 2 calc RS T P . .
C14 C 0.94439(8) 0.47062(13) 0.12904(11) 0.0346(4) Uani 1 1 d . . . . .
H14A H 0.9297 0.4651 0.0820 0.042 Uiso 1 1 calc R . . . .
H14B H 0.9583 0.4186 0.1443 0.042 Uiso 1 1 calc R . . . .
C15 C 0.99122(9) 0.53301(13) 0.13065(12) 0.0373(5) Uani 1 1 d . . . . .
H15A H 0.9782 0.5822 0.1086 0.045 Uiso 1 1 calc R . . . .
H15B H 1.0003 0.5455 0.1789 0.045 Uiso 1 1 calc R . . . .
C16 C 1.04347(9) 0.50431(14) 0.09391(12) 0.0394(5) Uani 1 1 d . . . . .
H16A H 1.0341 0.4887 0.0465 0.047 Uiso 1 1 calc R . . . .
H16B H 1.0581 0.4572 0.1178 0.047 Uiso 1 1 calc R . . . .
C17 C 1.08827(10) 0.56959(14) 0.09218(13) 0.0439(5) Uani 1 1 d . . . . .
H17A H 1.0746 0.6151 0.0663 0.066 Uiso 1 1 calc GR . . . .
H17B H 1.1214 0.5489 0.0701 0.066 Uiso 1 1 calc GR . . . .
H17C H 1.0970 0.5859 0.1391 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.83135(9) 0.54781(12) 0.28093(10) 0.0324(4) Uani 1 1 d . . . . .
H18A H 0.8640 0.5759 0.2630 0.039 Uiso 1 1 calc R . . . .
H18B H 0.8004 0.5857 0.2825 0.039 Uiso 1 1 calc R . . . .
C19 C 0.82630(8) 0.55679(11) 0.40968(9) 0.0271(4) Uani 1 1 d . . . . .
C20 C 0.81673(8) 0.54913(12) 0.53783(9) 0.0298(4) Uani 1 1 d . . . . .
H20A H 0.7838 0.5827 0.5315 0.036 Uiso 1 1 calc R . . . .
H20B H 0.8461 0.5820 0.5583 0.036 Uiso 1 1 calc R . . . .
C21 C 0.80307(8) 0.48023(12) 0.58576(9) 0.0283(4) Uani 1 1 d . . . . .
C22 C 0.75186(8) 0.43703(11) 0.57855(9) 0.0247(4) Uani 1 1 d . . . . .
C23 C 0.73943(7) 0.37053(10) 0.62352(9) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.77859(8) 0.35316(11) 0.67713(9) 0.0267(4) Uani 1 1 d . . . . .
H24 H 0.7705 0.3124 0.7089 0.032 Uiso 1 1 calc R . . . .
C25 C 0.82785(8) 0.39463(13) 0.68349(11) 0.0346(4) Uani 1 1 d . . . . .
H25 H 0.8529 0.3813 0.7189 0.041 Uiso 1 1 calc R . . . .
C26 C 0.71158(8) 0.45844(11) 0.52698(9) 0.0281(4) Uani 1 1 d . . . . .
H26 H 0.7192 0.5003 0.4961 0.034 Uiso 1 1 calc R . . . .
C27 C 0.66205(8) 0.41840(12) 0.52226(10) 0.0298(4) Uani 1 1 d . . . . .
H27 H 0.6355 0.4345 0.4895 0.036 Uiso 1 1 calc R . . . .
C28 C 0.65051(8) 0.35297(11) 0.56633(10) 0.0271(4) Uani 1 1 d . . . . .
C29 C 0.68842(7) 0.32578(10) 0.61513(9) 0.0235(3) Uani 1 1 d . . . . .
C30 C 0.67364(10) 0.2500 0.65624(13) 0.0242(5) Uani 1 2 d S T P . .
H30 H 0.6928 0.2500 0.7016 0.029 Uiso 1 2 calc RS T P . .
C31 C 0.60988(11) 0.2500 0.66642(14) 0.0310(6) Uani 1 2 d S T P . .
H31A H 0.5984 0.2025 0.6923 0.037 Uiso 0.5 1 calc R . . . .
H31B H 0.5984 0.2975 0.6923 0.037 Uiso 0.5 1 calc R . . . .
C32 C 0.58344(11) 0.2500 0.59498(15) 0.0307(6) Uani 1 2 d S T P . .
H32 H 0.5426 0.2500 0.6010 0.037 Uiso 1 2 calc RS T P . .
C33 C 0.9304(6) 0.4830(7) 0.6905(8) 0.0349(19) Uani 0.5 1 d . . . A 1
H33A H 0.9409 0.4284 0.6780 0.042 Uiso 0.5 1 calc R . . A 1
H33B H 0.9183 0.4832 0.7389 0.042 Uiso 0.5 1 calc R . . A 1
C33B C 0.9371(7) 0.4622(8) 0.6784(8) 0.046(3) Uani 0.5 1 d . . . B 2
H33C H 0.9407 0.4039 0.6799 0.055 Uiso 0.5 1 calc R . . B 2
H33D H 0.9274 0.4813 0.7247 0.055 Uiso 0.5 1 calc R . . B 2
C34 C 0.97946(19) 0.5386(3) 0.6813(3) 0.0373(9) Uani 0.5 1 d . . . A 1
H34A H 1.0102 0.5197 0.7101 0.045 Uiso 0.5 1 calc R . . A 1
H34B H 0.9691 0.5919 0.6977 0.045 Uiso 0.5 1 calc R . . A 1
C34B C 0.9919(2) 0.5006(5) 0.6538(4) 0.0557(14) Uani 0.5 1 d . . . B 2
H34C H 1.0208 0.4888 0.6878 0.067 Uiso 0.5 1 calc R . . B 2
H34D H 1.0028 0.4755 0.6101 0.067 Uiso 0.5 1 calc R . . B 2
C35 C 0.9999(2) 0.5452(4) 0.6049(3) 0.0562(15) Uani 0.5 1 d . . . A 1
H35A H 0.9711 0.5726 0.5781 0.067 Uiso 0.5 1 calc R . . A 1
H35B H 1.0330 0.5790 0.6042 0.067 Uiso 0.5 1 calc R . . A 1
C35B C 0.9896(2) 0.5868(4) 0.6435(4) 0.0636(16) Uani 0.5 1 d . . . B 2
H35C H 0.9783 0.6119 0.6871 0.076 Uiso 0.5 1 calc R . . B 2
H35D H 0.9608 0.5986 0.6092 0.076 Uiso 0.5 1 calc R . . B 2
C36 C 1.0132(3) 0.4699(7) 0.5695(5) 0.103(3) Uani 0.5 1 d . U . A 1
H36A H 1.0293 0.4814 0.5247 0.155 Uiso 0.5 1 calc GR . . A 1
H36B H 0.9796 0.4388 0.5635 0.155 Uiso 0.5 1 calc GR . . A 1
H36C H 1.0396 0.4398 0.5971 0.155 Uiso 0.5 1 calc GR . . A 1
C36B C 1.0446(2) 0.6253(4) 0.6193(4) 0.0701(18) Uani 0.5 1 d . . . B 2
H36D H 1.0570 0.5997 0.5770 0.105 Uiso 0.5 1 calc GR . . B 2
H36E H 1.0726 0.6187 0.6548 0.105 Uiso 0.5 1 calc GR . . B 2
H36F H 1.0388 0.6818 0.6108 0.105 Uiso 0.5 1 calc GR . . B 2
N1 N 0.84312(8) 0.51832(10) 0.35141(8) 0.0331(4) Uani 1 1 d . . . . .
H1 H 0.8617 0.4742 0.3559 0.040 Uiso 1 1 calc R . . . .
N2 N 0.83525(7) 0.51800(10) 0.47031(8) 0.0303(4) Uani 1 1 d . . . . .
H2 H 0.8527 0.4727 0.4693 0.036 Uiso 1 1 calc R . . . .
O1 O 0.61209(6) 0.31946(9) 0.27130(8) 0.0366(3) Uani 1 1 d . . . . .
O2 O 0.90195(6) 0.49878(9) 0.17510(8) 0.0376(3) Uani 1 1 d . . . . .
O3 O 0.7937(2) 0.6176(4) 0.4064(3) 0.0310(11) Uani 0.5 1 d . . . C 1
O3B O 0.8149(3) 0.6290(4) 0.4087(4) 0.0393(13) Uani 0.5 1 d . . . C 2
O4 O 0.59817(6) 0.31911(8) 0.55562(8) 0.0332(3) Uani 1 1 d . . . . .
O5 O 0.8866(2) 0.5101(3) 0.6468(3) 0.0280(9) Uani 0.5 1 d . . . A 1
O5B O 0.8950(2) 0.4856(3) 0.6286(3) 0.0431(12) Uani 0.5 1 d . . . B 2
C43 C 0.6620(2) 0.7500 0.3943(3) 0.0812(15) Uani 1 2 d DS TU P . .
H43A H 0.6920 0.7878 0.3881 0.122 Uiso 0.5 1 d R . . D -1
H43B H 0.6772 0.6970 0.4013 0.122 Uiso 0.5 1 d R . . D -1
H43C H 0.6401 0.7651 0.4343 0.122 Uiso 0.5 1 d R . . D -1
C44 C 0.6266(3) 0.7500 0.3324(3) 0.0719(13) Uani 1 2 d DS TU P . .
N6 N 0.5992(3) 0.7500 0.2891(3) 0.1045(18) Uani 1 2 d DS TU P . .
C47 C 0.9245(3) 0.7500 0.4013(5) 0.121(3) Uani 1 2 d S T P . .
H47A H 0.9009 0.7972 0.3967 0.145 Uiso 0.5 1 calc R . . E 1
H47B H 0.9009 0.7028 0.3967 0.145 Uiso 0.5 1 calc R . . E 1
Cl1 Cl 0.97627(8) 0.7500 0.33083(9) 0.1122(6) Uani 1 2 d S T P F .
Cl2 Cl 0.9553(3) 0.7500 0.4851(3) 0.137(4) Uani 0.5 2 d S T P F 1
Cl2B Cl 0.9593(4) 0.7013(6) 0.4684(4) 0.118(3) Uani 0.25 1 d . . . F -1
C45B C 0.8575(7) 0.2500 0.2850(10) 0.026(5) Uani 0.23 1 d S TU P G -1
H45A H 0.8611 0.2715 0.3314 0.039 Uiso 0.23 1 calc GR . . G -1
H45B H 0.8435 0.1958 0.2875 0.039 Uiso 0.23 1 calc GR . . G -1
H45C H 0.8319 0.2827 0.2586 0.039 Uiso 0.23 1 calc GR . . G -1
C46B C 0.9140(8) 0.2500 0.2498(10) 0.040(5) Uani 0.23 1 d S TU P G -1
N7B N 0.9552 0.2500 0.2221 0.068(5) Uani 0.23 1 d S TU P G -1
C41 C 0.53842(15) 0.2500 0.40771(17) 0.0468(8) Uani 1 2 d S T P . .
H41A H 0.5673 0.2267 0.4361 0.070 Uiso 0.5 1 calc GR . . H -1
H41B H 0.5484 0.3044 0.3959 0.070 Uiso 0.5 1 calc GR . . H -1
H41C H 0.5342 0.2189 0.3657 0.070 Uiso 0.5 1 calc GR . . H -1
C42 C 0.48624(16) 0.2500 0.44583(19) 0.0502(8) Uani 1 2 d S T P . .
N5 N 0.44538(19) 0.2500 0.4757(2) 0.0877(14) Uani 1 2 d S T P . .
C37 C 0.7711(2) 0.3027(3) 0.4208(2) 0.0401(10) Uani 0.5 1 d . . . I -1
C38 C 0.7253(3) 0.2459(13) 0.4184(3) 0.066(2) Uani 0.5 1 d . . . I -1
H38A H 0.7081 0.2476 0.3730 0.099 Uiso 0.5 1 calc GR . . I -1
H38B H 0.6980 0.2598 0.4533 0.099 Uiso 0.5 1 calc GR . . I -1
H38C H 0.7392 0.1926 0.4272 0.099 Uiso 0.5 1 calc GR . . I -1
N3 N 0.80700(19) 0.3465(2) 0.4229(2) 0.0469(9) Uani 0.5 1 d . . . I -1
C45 C 0.8638(8) 0.2290(19) 0.2871(12) 0.040(4) Uani 0.27 1 d . U . J -2
H45D H 0.8446 0.2751 0.2687 0.060 Uiso 0.27 1 calc GR . . J -2
H45E H 0.8699 0.2360 0.3363 0.060 Uiso 0.27 1 calc GR . . J -2
H45F H 0.8416 0.1815 0.2794 0.060 Uiso 0.27 1 calc GR . . J -2
C46 C 0.9147(6) 0.2207(10) 0.2538(7) 0.029(3) Uani 0.27 1 d . U . J -2
N7 N 0.9572(3) 0.2108(7) 0.2295(5) 0.049(3) Uani 0.27 1 d . U . J -2
C39 C 0.88224(19) 0.2963(3) 0.5024(3) 0.0438(10) Uani 0.5 1 d . . . K -2
C40 C 0.8845(2) 0.2348(4) 0.5569(3) 0.052(2) Uani 0.5 1 d . . . K -2
H40A H 0.9017 0.1869 0.5386 0.078 Uiso 0.5 1 calc GR . . K -2
H40B H 0.8472 0.2226 0.5724 0.078 Uiso 0.5 1 calc GR . . K -2
H40C H 0.9062 0.2544 0.5956 0.078 Uiso 0.5 1 calc GR . . K -2
N4 N 0.88015(19) 0.3434(3) 0.4592(3) 0.0537(10) Uani 0.5 1 d . . . K -2
O6 O 0.77497(15) 0.7500 0.50042(12) 0.0599(8) Uani 1 2 d S T P . .
H6 H 0.7855(14) 0.7079(19) 0.4725(17) 0.065(9) Uiso 1 1 d . . . . .
O7 O 0.78489(12) 0.7500 0.31665(11) 0.0476(6) Uani 1 2 d S T P . .
H7A H 0.7911(11) 0.7098(17) 0.3453(15) 0.047(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
1 8 -9 0.1093 1.0025 7.9964 -9.0067 0.6077 0.8364 0.1120
-1 -7 9 0.1108 -1.0024 -6.9964 9.0065 -0.5640 -0.7952 -0.0412
-4 8 8 0.1266 -3.9996 8.0021 8.0023 -0.0474 -0.0202 1.0155
3 -8 -7 0.1130 2.9998 -8.0019 -7.0019 -0.0292 -0.0074 -0.9521
4 -6 -10 0.1221 4.0003 -6.0029 -10.0039 0.1802 0.2224 -0.9717
-15 0 2 0.0559 -14.9930 -0.0021 1.9977 -0.8553 0.3643 0.3160
15 0 -2 0.0449 14.9930 0.0021 -1.9977 0.8553 -0.3643 -0.3160
13 5 4 0.1053 12.9927 5.0039 4.0044 0.8300 -0.4530 0.3602
-12 -6 -4 0.1175 -11.9933 -6.0037 -4.0040 -0.8197 0.3795 -0.4456
13 -3 5 0.0804 12.9919 -2.9954 5.0066 0.4575 -0.8426 -0.1572
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
C2 C1 C18 120.03(16) . .
C6 C1 C2 119.42(17) . .
C6 C1 C18 120.55(17) . .
C1 C2 C3 120.51(16) . .
C7 C2 C1 121.16(17) . .
C7 C2 C3 118.33(17) . .
C2 C3 C10 120.51(16) . .
C4 C3 C2 117.17(16) . .
C4 C3 C10 122.31(16) . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.79(16) . .
C5 C4 H4 119.1 . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.43(16) . .
C6 C5 H5 119.8 . .
C1 C6 C5 120.49(17) . .
O2 C6 C1 116.32(16) . .
O2 C6 C5 123.13(16) . .
C21 C6CA C25 120.48(18) . .
C21 C6CA O5 115.7(3) . .
C21 C6CA O5B 116.1(3) . .
C25 C6CA O5 122.7(3) . .
O5B C6CA C25 121.7(3) . .
C2 C7 H7 119.7 . .
C8 C7 C2 120.57(18) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.7 . .
C7 C8 C9 120.58(17) . .
C9 C8 H8 119.7 . .
C10 C9 C8 122.07(18) . .
C10 C9 O1 124.18(18) . .
O1 C9 C8 113.75(16) . .
C3 C10 C11 124.24(16) . .
C9 C10 C3 117.75(17) . .
C9 C10 C11 118.02(17) . .
C10 C11 C10 111.1(2) . 8_565
C10 C11 H11 110.5 8_565 .
C10 C11 H11 110.5 . .
C10 C11 C12 107.07(13) . .
C10 C11 C12 107.07(13) 8_565 .
C12 C11 H11 110.5 . .
C11 C12 H12A 110.2 . .
C11 C12 H12B 110.2 . .
H12A C12 H12B 108.5 . .
C13 C12 C11 107.5(2) . .
C13 C12 H12A 110.2 . .
C13 C12 H12B 110.2 . .
C12 C13 H13 108.0 . .
O1 C13 C12 112.12(14) 8_565 .
O1 C13 C12 112.12(14) . .
O1 C13 H13 108.0 8_565 .
O1 C13 H13 108.0 . .
O1 C13 O1 108.6(2) 8_565 .
H14A C14 H14B 108.6 . .
C15 C14 H14A 110.4 . .
C15 C14 H14B 110.4 . .
O2 C14 H14A 110.4 . .
O2 C14 H14B 110.4 . .
O2 C14 C15 106.66(16) . .
C14 C15 H15A 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C16 C15 C14 112.48(17) . .
C16 C15 H15A 109.1 . .
C16 C15 H15B 109.1 . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C15 C16 C17 111.47(19) . .
H16A C16 H16B 108.0 . .
C17 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C1 C18 H18A 109.5 . .
C1 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
N1 C18 C1 110.66(16) . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
N2 C19 N1 116.17(17) . .
O3 C19 N1 121.0(3) . .
O3 C19 N2 121.2(3) . .
O3B C19 N1 121.0(4) . .
O3B C19 N2 121.0(4) . .
H20A C20 H20B 108.2 . .
C21 C20 H20A 109.7 . .
C21 C20 H20B 109.7 . .
N2 C20 H20A 109.7 . .
N2 C20 H20B 109.7 . .
N2 C20 C21 109.70(16) . .
C6CA C21 C20 119.83(17) . .
C6CA C21 C22 119.46(17) . .
C22 C21 C20 120.70(16) . .
C21 C22 C23 120.54(16) . .
C26 C22 C21 121.43(16) . .
C26 C22 C23 118.03(16) . .
C22 C23 C29 120.51(16) . .
C24 C23 C22 117.10(16) . .
C24 C23 C29 122.36(16) . .
C23 C24 H24 119.0 . .
C25 C24 C23 121.93(17) . .
C25 C24 H24 119.0 . .
C6CA C25 H25 119.8 . .
C24 C25 C6CA 120.33(17) . .
C24 C25 H25 119.8 . .
C22 C26 H26 119.6 . .
C27 C26 C22 120.78(17) . .
C27 C26 H26 119.6 . .
C26 C27 H27 119.7 . .
C26 C27 C28 120.61(17) . .
C28 C27 H27 119.7 . .
C29 C28 C27 122.22(17) . .
C29 C28 O4 124.08(17) . .
O4 C28 C27 113.70(16) . .
C23 C29 C30 124.41(16) . .
C28 C29 C23 117.64(16) . .
C28 C29 C30 117.95(17) . .
C29 C30 C29 111.1(2) . 8_565
C29 C30 H30 110.4 . .
C29 C30 H30 110.4 8_565 .
C29 C30 C31 107.16(14) . .
C29 C30 C31 107.16(14) 8_565 .
C31 C30 H30 110.4 . .
C30 C31 H31A 110.2 . .
C30 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
C32 C31 C30 107.5(2) . .
C32 C31 H31A 110.2 . .
C32 C31 H31B 110.2 . .
C31 C32 H32 108.0 . .
O4 C32 C31 112.28(14) . .
O4 C32 C31 112.29(14) 8_565 .
O4 C32 H32 108.0 . .
O4 C32 H32 108.0 8_565 .
O4 C32 O4 108.1(2) 8_565 .
H33A C33 H33B 108.4 . .
C34 C33 H33A 110.1 . .
C34 C33 H33B 110.1 . .
O5 C33 H33A 110.1 . .
O5 C33 H33B 110.1 . .
O5 C33 C34 108.1(10) . .
H33C C33B H33D 108.7 . .
C34B C33B H33C 110.5 . .
C34B C33B H33D 110.5 . .
O5B C33B H33C 110.5 . .
O5B C33B H33D 110.5 . .
O5B C33B C34B 106.3(10) . .
C33 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
C33 C34 C35 113.6(7) . .
H34A C34 H34B 107.7 . .
C35 C34 H34A 108.8 . .
C35 C34 H34B 108.8 . .
C33B C34B H34C 108.5 . .
C33B C34B H34D 108.5 . .
H34C C34B H34D 107.5 . .
C35B C34B C33B 115.0(7) . .
C35B C34B H34C 108.5 . .
C35B C34B H34D 108.5 . .
C34 C35 H35A 108.1 . .
C34 C35 H35B 108.1 . .
H35A C35 H35B 107.3 . .
C36 C35 C34 116.7(6) . .
C36 C35 H35A 108.1 . .
C36 C35 H35B 108.1 . .
C34B C35B H35C 108.5 . .
C34B C35B H35D 108.5 . .
C34B C35B C36B 114.9(5) . .
H35C C35B H35D 107.5 . .
C36B C35B H35C 108.5 . .
C36B C35B H35D 108.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36E 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C18 N1 H1 118.4 . .
C19 N1 C18 123.26(17) . .
C19 N1 H1 118.4 . .
C19 N2 C20 123.15(16) . .
C19 N2 H2 118.4 . .
C20 N2 H2 118.4 . .
C9 O1 C13 118.28(16) . .
C6 O2 C14 118.69(15) . .
C28 O4 C32 118.25(16) . .
C6CA O5 C33 117.2(7) . .
C6CA O5B C33B 119.2(7) . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 C43 H43A 109.4 . .
C44 C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
N6 C44 C43 177.2(7) . .
H47A C47 H47B 107.8 . .
Cl1 C47 H47A 109.0 . .
Cl1 C47 H47B 109.0 . .
Cl2 C47 H47A 109.0 . .
Cl2 C47 H47B 109.0 . .
Cl2 C47 Cl1 113.0(4) . .
Cl2B C47 H47A 136.4 . .
Cl2B C47 H47B 88.3 . .
Cl2B C47 Cl1 103.0(4) . .
Cl2B C47 Cl2 29.0(3) . .
Cl2B Cl2 C47 73.4(8) . .
Cl2 Cl2B C47 77.7(8) . .
H45A C45B H45B 109.5 . .
H45A C45B H45C 109.5 . .
H45B C45B H45C 109.5 . .
C46B C45B H45A 109.5 . .
C46B C45B H45B 109.5 . .
C46B C45B H45C 109.5 . .
N7B C46B C45B 178.1(18) . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
N5 C42 C41 180.0(5) . .
N3 C37 C38 179.5(9) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
H45D C45 H45E 109.5 . .
H45D C45 H45F 109.5 . .
H45E C45 H45F 109.5 . .
C46 C45 H45D 109.5 . .
C46 C45 H45E 109.5 . .
C46 C45 H45F 109.5 . .
N7 C46 C45 176.1(18) . .
N4 C39 C40 178.8(6) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.426(3) .
C1 C6 1.381(3) .
C1 C18 1.509(3) .
C2 C3 1.430(2) .
C2 C7 1.419(3) .
C3 C4 1.420(2) .
C3 C10 1.431(2) .
C4 H4 0.9300 .
C4 C5 1.367(3) .
C5 H5 0.9300 .
C5 C6 1.410(3) .
C6 O2 1.372(2) .
C6CA C21 1.380(3) .
C6CA C25 1.409(3) .
C6CA O5 1.410(6) .
C6CA O5B 1.381(6) .
C7 H7 0.9300 .
C7 C8 1.363(3) .
C8 H8 0.9300 .
C8 C9 1.407(3) .
C9 C10 1.377(2) .
C9 O1 1.379(2) .
C10 C11 1.527(2) .
C11 C10 1.527(2) 8_565
C11 H11 0.9800 .
C11 C12 1.531(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.510(4) .
C13 H13 0.9800 .
C13 O1 1.419(2) .
C13 O1 1.419(2) 8_565
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.523(3) .
C14 O2 1.421(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.508(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.522(3) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 N1 1.462(2) .
C19 N1 1.346(2) .
C19 N2 1.344(2) .
C19 O3 1.275(7) .
C19 O3B 1.229(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.501(2) .
C20 N2 1.460(2) .
C21 C22 1.423(3) .
C22 C23 1.430(2) .
C22 C26 1.422(2) .
C23 C24 1.417(2) .
C23 C29 1.434(2) .
C24 H24 0.9300 .
C24 C25 1.367(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C26 C27 1.358(3) .
C27 H27 0.9300 .
C27 C28 1.402(3) .
C28 C29 1.376(3) .
C28 O4 1.384(2) .
C29 C30 1.524(2) .
C30 C29 1.524(2) 8_565
C30 H30 0.9800 .
C30 C31 1.533(3) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.506(4) .
C32 H32 0.9800 .
C32 O4 1.416(2) .
C32 O4 1.416(2) 8_565
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.501(16) .
C33 O5 1.413(17) .
C33B H33C 0.9700 .
C33B H33D 0.9700 .
C33B C34B 1.527(17) .
C33B O5B 1.439(18) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.544(8) .
C34B H34C 0.9700 .
C34B H34D 0.9700 .
C34B C35B 1.445(10) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.455(13) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C35B C36B 1.533(8) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C36B H36D 0.9600 .
C36B H36E 0.9600 .
C36B H36F 0.9600 .
N1 H1 0.8600 .
N2 H2 0.8600 .
C43 H43A 0.9601 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C43 C44 1.453(7) .
C44 N6 1.056(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 Cl1 1.828(8) .
C47 Cl2 1.764(10) .
C47 Cl2B 1.730(10) .
Cl2 Cl2B 0.874(8) .
C45B H45A 0.9600 .
C45B H45B 0.9600 .
C45B H45C 0.9600 .
C45B C46B 1.51(3) .
C46B N7B 1.116(19) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C41 C42 1.443(5) .
C42 N5 1.130(5) .
C37 C38 1.444(12) .
C37 N3 1.124(7) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C45 H45D 0.9600 .
C45 H45E 0.9600 .
C45 H45F 0.9600 .
C45 C46 1.38(2) .
C46 N7 1.128(16) .
C39 C40 1.459(8) .
C39 N4 1.139(7) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
O6 H6 0.91(3) .
O7 H7A 0.88(3) .
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
C1 C2 C3 C4 -4.3(3) . . . .
C1 C2 C3 C10 177.03(16) . . . .
C1 C2 C7 C8 179.22(18) . . . .
C1 C6 O2 C14 171.30(17) . . . .
C1 C18 N1 C19 -140.28(19) . . . .
C2 C1 C6 C5 2.1(3) . . . .
C2 C1 C6 O2 179.47(16) . . . .
C2 C1 C18 N1 69.9(2) . . . .
C2 C3 C4 C5 4.6(3) . . . .
C2 C3 C10 C9 5.3(3) . . . .
C2 C3 C10 C11 -174.70(17) . . . .
C2 C7 C8 C9 2.1(3) . . . .
C3 C2 C7 C8 -0.4(3) . . . .
C3 C4 C5 C6 -1.6(3) . . . .
C3 C10 C11 C10 96.3(2) . . . 8_565
C3 C10 C11 C12 -147.13(18) . . . .
C4 C3 C10 C9 -173.30(17) . . . .
C4 C3 C10 C11 6.7(3) . . . .
C4 C5 C6 C1 -1.9(3) . . . .
C4 C5 C6 O2 -179.05(18) . . . .
C5 C6 O2 C14 -11.4(3) . . . .
C6 C1 C2 C3 1.1(3) . . . .
C6 C1 C2 C7 -178.58(17) . . . .
C6 C1 C18 N1 -109.8(2) . . . .
C6CA C21 C22 C23 -0.1(3) . . . .
C6CA C21 C22 C26 179.73(19) . . . .
C7 C2 C3 C4 175.34(16) . . . .
C7 C2 C3 C10 -3.3(3) . . . .
C7 C8 C9 C10 0.0(3) . . . .
C7 C8 C9 O1 179.79(18) . . . .
C8 C9 C10 C3 -3.6(3) . . . .
C8 C9 C10 C11 176.35(18) . . . .
C8 C9 O1 C13 -177.87(18) . . . .
C9 C10 C11 C10 -83.7(2) . . . 8_565
C9 C10 C11 C12 32.9(2) . . . .
C10 C3 C4 C5 -176.74(17) . . . .
C10 C9 O1 C13 1.9(3) . . . .
C10 C11 C12 C13 59.64(13) 8_565 . . .
C10 C11 C12 C13 -59.64(13) . . . .
C11 C12 C13 O1 -61.21(16) . . . 8_565
C11 C12 C13 O1 61.21(16) . . . .
C12 C13 O1 C9 -31.6(3) . . . .
C14 C15 C16 C17 176.36(19) . . . .
C15 C14 O2 C6 176.63(17) . . . .
C18 C1 C2 C3 -178.67(16) . . . .
C18 C1 C2 C7 1.7(3) . . . .
C18 C1 C6 C5 -178.16(17) . . . .
C18 C1 C6 O2 -0.8(3) . . . .
C20 C21 C22 C23 178.90(16) . . . .
C20 C21 C22 C26 -1.3(3) . . . .
C21 C6CA C25 C24 2.6(4) . . . .
C21 C6CA O5 C33 -170.4(6) . . . .
C21 C6CA O5B C33B -177.9(6) . . . .
C21 C20 N2 C19 148.65(18) . . . .
C21 C22 C23 C24 3.4(3) . . . .
C21 C22 C23 C29 -178.48(16) . . . .
C21 C22 C26 C27 -177.74(17) . . . .
C22 C23 C24 C25 -3.8(3) . . . .
C22 C23 C29 C28 -4.9(2) . . . .
C22 C23 C29 C30 174.69(16) . . . .
C22 C26 C27 C28 -2.6(3) . . . .
C23 C22 C26 C27 2.1(3) . . . .
C23 C24 C25 C6CA 0.9(3) . . . .
C23 C29 C30 C29 -96.3(2) . . . 8_565
C23 C29 C30 C31 146.92(18) . . . .
C24 C23 C29 C28 173.12(17) . . . .
C24 C23 C29 C30 -7.3(3) . . . .
C25 C6CA C21 C20 178.0(2) . . . .
C25 C6CA C21 C22 -3.0(3) . . . .
C25 C6CA O5 C33 21.4(7) . . . .
C25 C6CA O5B C33B -12.8(8) . . . .
C26 C22 C23 C24 -176.42(16) . . . .
C26 C22 C23 C29 1.7(2) . . . .
C26 C27 C28 C29 -0.9(3) . . . .
C26 C27 C28 O4 179.37(17) . . . .
C27 C28 C29 C23 4.5(3) . . . .
C27 C28 C29 C30 -175.07(17) . . . .
C27 C28 O4 C32 176.81(17) . . . .
C28 C29 C30 C29 83.3(2) . . . 8_565
C28 C29 C30 C31 -33.5(2) . . . .
C29 C23 C24 C25 178.08(18) . . . .
C29 C28 O4 C32 -2.9(3) . . . .
C29 C30 C31 C32 -59.66(13) 8_565 . . .
C29 C30 C31 C32 59.66(13) . . . .
C30 C31 C32 O4 -61.04(16) . . . .
C30 C31 C32 O4 61.04(16) . . . 8_565
C31 C32 O4 C28 31.9(2) . . . .
C33 C34 C35 C36 -53.9(8) . . . .
C33B C34B C35B C36B 179.6(8) . . . .
C34 C33 O5 C6CA 167.5(5) . . . .
C34B C33B O5B C6CA 178.3(6) . . . .
N1 C19 N2 C20 -176.45(17) . . . .
N2 C19 N1 C18 173.36(18) . . . .
N2 C20 C21 C6CA 101.6(2) . . . .
N2 C20 C21 C22 -77.4(2) . . . .
O1 C9 C10 C3 176.56(17) . . . .
O1 C9 C10 C11 -3.5(3) . . . .
O1 C13 O1 C9 92.9(2) 8_565 . . .
O2 C14 C15 C16 170.06(18) . . . .
O3 C19 N1 C18 7.5(4) . . . .
O3 C19 N2 C20 -10.6(4) . . . .
O3B C19 N1 C18 -21.7(4) . . . .
O3B C19 N2 C20 18.6(4) . . . .
O4 C28 C29 C23 -175.73(16) . . . .
O4 C28 C29 C30 4.7(3) . . . .
O4 C32 O4 C28 -92.5(2) 8_565 . . .
O5 C6CA C21 C20 9.6(3) . . . .
O5 C6CA C21 C22 -171.4(2) . . . .
O5 C6CA C25 C24 170.2(3) . . . .
O5 C33 C34 C35 -57.0(8) . . . .
O5B C6CA C21 C20 -16.7(4) . . . .
O5B C6CA C21 C22 162.3(3) . . . .
O5B C6CA C25 C24 -161.8(3) . . . .
O5B C33B C34B C35B 54.7(10) . . . .
Cl1 C47 Cl2 Cl2B -74.7(9) . . . .
Cl1 C47 Cl2B Cl2 114.3(9) . . . .
