data_yb054nuf1


_publ_section_keywords
;
crystal structure
;
#Added by publCIF



_publ_section_related_literature ?

_publ_contact_author_name 'Yassine Beldjoudi'

_publ_contact_letter 
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_publ_requested_category ?

_publ_requested_journal 'Acta Cryst. E'

_publ_contact_author_fax ?

_publ_contact_author_phone ?

_publ_contact_author_email 'yassine.beldjoudi@northwestern.edu'

_publ_contact_author_address

;
2145 Sheridan Rd, Evanston, IL 60208
;


_publ_section_title
;
Supramolecular Tessellations by a Rigid Naphthalene Diimide Triangle
;

_publ_section_abstract
;
(type here to add)
;



# Loop of author details

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Beldjoudi, Yassine'
;
2145 Sheridan Rd, Evanston, IL 60208
;
.
;
Yassine.Beldjoudi@northwestern.edu
;
'Stoddart, Fraser'
;
2145 Sheridan Rd, Evanston, IL 60208
;
.
;
stoddart@northwestern.edu
;




_audit_update_record
;
2019-07-18 # Formatted by publCIF

;
_publcif_datablock.id '{3338a2a7-6e01-4544-bce2-855c82c51377}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Chemical context
; 
;

;
 section 
;
Structural commentary
; 
;

;
 section 
;
Supramolecular features
; 
;

;
 section 
;
Database survey
; 
;

;
 section 
;
Synthesis and crystallization
; 
;

;
 section 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

# publcif _publ_body_element loop end
_audit_creation_date               2019-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann,
H. (2009). J. Appl. Cryst. 42, 339-341.

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '1(C60 H42 N6 O12), 0.75(C H2 Cl3), 0.75(C H2 Cl2), 0.75(C2 H4 Cl3)'
_chemical_formula_sum              'C63 H48 Cl6 N6 O12'
_chemical_formula_weight           1293.76
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        cubic
_space_group_IT_number             199
_space_group_name_H-M_alt          'I 21 3'
_space_group_name_Hall             'I 2b 2c 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y+1/2, z'
 'x, -y, -z+1/2'
 '-x, y+1/2, -z+1/2'
 'z, x, y'
 '-z, -x+1/2, y'
 'z, -x, -y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z, x'
 'y, -z, -x+1/2'
 '-y, z+1/2, -x+1/2'
 '-y, -z+1/2, x'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1, z+1/2'
 'x+1/2, -y+1/2, -z+1'
 '-x+1/2, y+1, -z+1'
 'z+1/2, x+1/2, y+1/2'
 '-z+1/2, -x+1, y+1/2'
 'z+1/2, -x+1/2, -y+1'
 '-z+1/2, x+1, -y+1'
 'y+1/2, z+1/2, x+1/2'
 'y+1/2, -z+1/2, -x+1'
 '-y+1/2, z+1, -x+1'
 '-y+1/2, -z+1, x+1/2'

_cell_length_a                     29.4561(5)
_cell_length_b                     29.4561(5)
_cell_length_c                     29.4561(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       25557.9(13)
_cell_formula_units_Z              16.00008
_cell_measurement_reflns_used      9910
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        66.30
_cell_measurement_theta_min        3.00
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.994
_exptl_absorpt_correction_T_max    0.7530
_exptl_absorpt_correction_T_min    0.5777
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.7672.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              blue
_exptl_crystal_colour_primary      blue
_exptl_crystal_density_diffrn      1.345
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'Block'
_exptl_crystal_F_000               10656
_exptl_crystal_size_max            0.238
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.09
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0606
_diffrn_reflns_av_unetI/netI       0.0515
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.987
_diffrn_reflns_limit_h_max         33
_diffrn_reflns_limit_h_min         -31
_diffrn_reflns_limit_k_max         34
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         34
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              33442
_diffrn_reflns_point_group_measured_fraction_full  0.958
_diffrn_reflns_point_group_measured_fraction_max  0.950
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.161
_diffrn_reflns_theta_min           3.675
_diffrn_ambient_temperature        100.04
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.987
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.810
_reflns_Friedel_fraction_full      0.918
_reflns_Friedel_fraction_max       0.908
_reflns_number_gt                  6345
_reflns_number_total               7428
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.38A (?, 2016)'
_computing_data_collection         'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2015)'
_computing_structure_solution      'XM (Sheldrick, 2015)'
_refine_diff_density_max           1.734
_refine_diff_density_min           -0.560
_refine_diff_density_rms           0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.69(12)
_refine_ls_extinction_coef         0.00010(3)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       530
_refine_ls_number_reflns           7428
_refine_ls_number_restraints       57
_refine_ls_R_factor_all            0.1242
_refine_ls_R_factor_gt             0.1131
_refine_ls_restrained_S_all        1.098
_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)+(0.1300P)²+130.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2739
_refine_ls_wR_factor_ref           0.2849
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.31(12)
 0.69(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Cl2-C41
 1.77 with sigma of 0.02
 C41-Cl2
 1.77 with sigma of 0.02
 C41-Cl1
 1.77 with sigma of 0.02
 Cl3-C42A
 1.77 with sigma of 0.02
 Cl3-C42B
 1.77 with sigma of 0.02
 Cl2-Cl1
 2.6 with sigma of 0.02
 C42B-Cl3
 1.77 with sigma of 0.02
 C43-Cl5
 1.77 with sigma of 0.02
 C43-Cl6
 1.77 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.01
Uanis(Cl5) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.01
Uanis(C42B) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.1
Uanis(Cl3) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.025 and sigma for
terminal atoms of 0.01
Uanis(C42B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.1
Uanis(Cl2) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C43) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C41(0.5) H41A(0.5) H41B(0.5) C42A(0.25) H42A(0.25) H42B(0.25)
 C42B(0.25) H42C(0.25) H42D(0.25)
 Fixed U11: C41(0.13787)
 Fixed U12: C41(0.07062)
 Fixed U13: C41(0.01781)
 Fixed U22: C41(0.11896)
 Fixed U23: C41(0.02801)
 Fixed U33: C41(0.06573)
6.a Riding coordinates:
 C16(H16), C40(H40)
6.b Ternary CH refined with riding coordinates:
 C15(H15), C35(H35)
6.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B),
 C42A(H42A,H42B), C42B(H42C,H42D), C43(H43A,H43B)
6.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C11(H11), C12(H12), C26(H26), C27(H27), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.4166(4) 0.6369(3) 0.5829(4) 0.072(4) Uani 1 1 d . . . . .
 N1 N 0.3869(3) 0.6268(3) 0.5487(2) 0.0510(18) Uani 1 1 d . . . . .
 O1 O 0.4214(3) 0.6739(2) 0.5961(3) 0.074(2) Uani 1 1 d . . . . .
 C2 C 0.3673(3) 0.5830(3) 0.5434(3) 0.049(2) Uani 1 1 d . . . . .
 N2 N 0.4799(3) 0.4413(2) 0.6713(3) 0.063(2) Uani 1 1 d . . . . .
 O2 O 0.3327(3) 0.5777(3) 0.5186(3) 0.073(2) Uani 1 1 d . . . . .
 C3 C 0.3864(3) 0.5451(4) 0.5687(3) 0.054(2) Uani 1 1 d . . . . .
 O3 O 0.5310(4) 0.4925(4) 0.6995(5) 0.130(4) Uani 1 1 d . U . . .
 C4 C 0.4220(4) 0.5539(3) 0.5988(3) 0.055(2) Uani 1 1 d . . . . .
 O4 O 0.4235(3) 0.3963(2) 0.6408(2) 0.0608(17) Uani 1 1 d . . . . .
 C5 C 0.4351(3) 0.5956(4) 0.6078(3) 0.059(2) Uani 1 1 d . . . . .
 C6 C 0.4719(4) 0.6050(3) 0.6371(4) 0.074(4) Uani 1 1 d . . . . .
 H6 H 0.483321 0.634953 0.640461 0.089 Uiso 1 1 calc R . . . .
 C7 C 0.4924(5) 0.5661(4) 0.6626(5) 0.087(4) Uani 1 1 d . . . . .
 H7 H 0.514967 0.570651 0.685259 0.105 Uiso 1 1 calc R . . . .
 C8 C 0.4771(4) 0.5237(3) 0.6518(4) 0.060(3) Uani 1 1 d . . . . .
 C9 C 0.4423(3) 0.5145(3) 0.6203(3) 0.052(2) Uani 1 1 d . . . . .
 C10 C 0.4242(3) 0.4709(3) 0.6154(3) 0.0461(19) Uani 1 1 d . . . . .
 C11 C 0.3898(3) 0.4647(3) 0.5862(3) 0.051(2) Uani 1 1 d . . . . .
 H11 H 0.377919 0.435008 0.582067 0.061 Uiso 1 1 calc R . . . .
 C12 C 0.3709(3) 0.5004(3) 0.5619(3) 0.048(2) Uani 1 1 d . . . . .
 H12 H 0.347433 0.494613 0.540530 0.057 Uiso 1 1 calc R . . . .
 C13 C 0.4948(5) 0.4859(4) 0.6810(5) 0.100(5) Uani 1 1 d . . . . .
 C14 C 0.4417(3) 0.4331(3) 0.6421(3) 0.0428(18) Uani 1 1 d . . . . .
 C15 C 0.5008(4) 0.4037(3) 0.6953(3) 0.053(2) Uani 1 1 d . . . . .
 H15 H 0.527403 0.417160 0.711669 0.064 Uiso 1 1 calc R . . . .
 C16 C 0.5203(3) 0.3688(3) 0.6646(3) 0.051(2) Uani 1 1 d . . . . .
 H16 H 0.493894 0.353106 0.650089 0.061 Uiso 1 1 d R . . . .
 C17 C 0.5457(4) 0.3299(3) 0.6897(3) 0.059(2) Uani 1 1 d . . . . .
 H17A H 0.554382 0.306015 0.667723 0.071 Uiso 1 1 calc R . . . .
 H17B H 0.573833 0.341997 0.703630 0.071 Uiso 1 1 calc R . . . .
 C18 C 0.5161(4) 0.3099(4) 0.7258(3) 0.060(2) Uani 1 1 d . . . . .
 H18A H 0.534128 0.289293 0.745216 0.072 Uiso 1 1 calc R . . . .
 H18B H 0.491358 0.292109 0.711618 0.072 Uiso 1 1 calc R . . . .
 C19 C 0.4947(4) 0.3503(4) 0.7564(4) 0.076(3) Uani 1 1 d . . . . .
 H19A H 0.473466 0.336959 0.778737 0.091 Uiso 1 1 calc R . . . .
 H19B H 0.519444 0.365370 0.773379 0.091 Uiso 1 1 calc R . . . .
 C20 C 0.4725(4) 0.3815(4) 0.7315(4) 0.073(3) Uani 1 1 d . . . . .
 H20A H 0.460779 0.405277 0.752097 0.088 Uiso 1 1 calc R . . . .
 H20B H 0.446088 0.366754 0.716856 0.088 Uiso 1 1 calc R . . . .
 N3 N 0.2743(4) 0.4083(3) 0.8245(3) 0.067(3) Uani 1 1 d . . . . .
 N4 N 0.3583(2) 0.3155(3) 0.6203(2) 0.0472(17) Uani 1 1 d . . . . .
 O5 O 0.2283(3) 0.4569(2) 0.7839(2) 0.069(2) Uani 1 1 d . . . . .
 O6 O 0.3324(2) 0.3736(2) 0.8646(2) 0.0549(16) Uani 1 1 d . . . . .
 O7 O 0.3185(3) 0.3702(3) 0.5842(2) 0.081(2) Uani 1 1 d . . . . .
 O8 O 0.4058(2) 0.2697(3) 0.6620(2) 0.0609(17) Uani 1 1 d . . . . .
 C21 C 0.2596(4) 0.4260(3) 0.7851(3) 0.059(2) Uani 1 1 d . . . . .
 C22 C 0.3115(3) 0.3828(3) 0.8295(3) 0.046(2) Uani 1 1 d . . . . .
 C23 C 0.3292(3) 0.3593(3) 0.7860(3) 0.0444(19) Uani 1 1 d . . . . .
 C24 C 0.3093(4) 0.3756(3) 0.7441(3) 0.054(2) Uani 1 1 d . . . . .
 C25 C 0.2768(4) 0.4075(3) 0.7423(4) 0.069(3) Uani 1 1 d . . . . .
 C26 C 0.2634(4) 0.4215(3) 0.7031(3) 0.057(2) Uani 1 1 d . . . . .
 H26 H 0.240976 0.444695 0.702796 0.068 Uiso 1 1 calc R . . . .
 C27 C 0.2783(4) 0.4062(3) 0.6617(4) 0.067(3) Uani 1 1 d . . . . .
 H27 H 0.266592 0.418212 0.634138 0.080 Uiso 1 1 calc R . . . .
 C28 C 0.3110(4) 0.3727(3) 0.6620(4) 0.069(3) Uani 1 1 d . . . . .
 C29 C 0.3254(3) 0.3553(3) 0.7024(3) 0.052(2) Uani 1 1 d . . . . .
 C30 C 0.3615(4) 0.3193(4) 0.7056(3) 0.072(3) Uani 1 1 d . . . . .
 C31 C 0.3782(4) 0.3048(3) 0.7450(3) 0.059(2) Uani 1 1 d . . . . .
 H31 H 0.400619 0.281553 0.745830 0.071 Uiso 1 1 calc R . . . .
 C32 C 0.3612(3) 0.3254(3) 0.7876(3) 0.051(2) Uani 1 1 d . . . . .
 H32 H 0.372407 0.315195 0.816031 0.061 Uiso 1 1 calc R . . . .
 C33 C 0.3777(3) 0.3006(4) 0.6612(3) 0.061(3) Uani 1 1 d . . . . .
 C34 C 0.3280(3) 0.3536(3) 0.6179(3) 0.046(2) Uani 1 1 d . . . . .
 C35 C 0.3708(4) 0.2961(3) 0.5777(3) 0.058(2) Uani 1 1 d . . . . .
 H35 H 0.349973 0.309022 0.554229 0.070 Uiso 1 1 calc R . . . .
 C36 C 0.4222(3) 0.3110(4) 0.5643(4) 0.064(3) Uani 1 1 d . . . . .
 H36A H 0.425501 0.344406 0.566140 0.077 Uiso 1 1 calc R . . . .
 H36B H 0.444308 0.296888 0.585282 0.077 Uiso 1 1 calc R . . . .
 C37 C 0.4305(4) 0.2948(4) 0.5157(3) 0.065(3) Uani 1 1 d . . . . .
 H37A H 0.408109 0.309184 0.495272 0.078 Uiso 1 1 calc R . . . .
 H37B H 0.461176 0.304540 0.505954 0.078 Uiso 1 1 calc R . . . .
 C38 C 0.4272(5) 0.2469(4) 0.5115(3) 0.075(3) Uani 1 1 d . . . . .
 H38A H 0.451342 0.232442 0.529933 0.090 Uiso 1 1 calc R . . A 1
 H38B H 0.432081 0.238197 0.479439 0.090 Uiso 1 1 calc R . . A 1
 C39 C 0.3805(4) 0.2290(5) 0.5273(4) 0.083(4) Uani 1 1 d . . . . .
 H39A H 0.356857 0.239474 0.505842 0.100 Uiso 1 1 calc R . . B 1
 H39B H 0.380783 0.195406 0.526776 0.100 Uiso 1 1 calc R . . B 1
 C40 C 0.3689(3) 0.2446(4) 0.5733(3) 0.053(2) Uani 1 1 d . . . . .
 H40 H 0.393313 0.231715 0.592987 0.064 Uiso 1 1 d R . . . .
 Cl1 Cl 0.4076(18) 0.500000 0.750000 1.31(11) Uani 1 2 d DS TU P . .
 Cl2 Cl 0.3414(17) 0.4859(17) 0.695(2) 1.14(7) Uani 1 1 d D U . . .
 C41 C 0.3749(11) 0.5310(9) 0.7119(9) 0.108 Uani 0.5 1 d D . . . .
 H41A H 0.357118 0.555256 0.726936 0.129 Uiso 0.5 1 calc R . . . .
 H41B H 0.393143 0.543938 0.686825 0.129 Uiso 0.5 1 calc R . . . .
 Cl3 Cl 0.6471(4) 0.5461(4) 0.7186(3) 0.375(9) Uani 1 1 d D U . . .
 C42A C 0.6214(8) 0.500000 0.750000 0.068(8) Uani 0.5 2 d DS TU P C 2
 H42A H 0.601140 0.484921 0.727861 0.082 Uiso 0.25 1 calc R . . C 2
 H42B H 0.601142 0.515080 0.772140 0.082 Uiso 0.25 1 calc R . . C 2
 C42B C 0.6667(6) 0.500000 0.750000 0.034(4) Uani 0.5 2 d DS TU P C 1
 H42C H 0.687227 0.514977 0.771988 0.041 Uiso 0.25 1 calc R . . C 1
 H42D H 0.687229 0.485025 0.728013 0.041 Uiso 0.25 1 calc R . . C 1
 C43 C 0.2810(3) 0.4118(3) 0.4839(3) 0.048(2) Uani 1 1 d D U . . .
 H43A H 0.262843 0.435971 0.469330 0.058 Uiso 1 1 calc R . . . .
 H43B H 0.302795 0.423590 0.506657 0.058 Uiso 1 1 calc R . . . .
 Cl5 Cl 0.2984(5) 0.3758(5) 0.4534(5) 0.313(6) Uani 1 1 d D U . . .
 Cl6 Cl 0.250000 0.3601(6) 0.500000 0.326(11) Uani 1 2 d DS T P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 C1 N1 1.368(12) . ?
 C1 O1 1.165(11) . ?
 C1 C5 1.521(14) . ?
 N1 C2 1.423(12) . ?
 N1 C16 1.492(11) 9 ?
 C2 O2 1.264(11) . ?
 C2 C3 1.454(13) . ?
 N2 C13 1.415(15) . ?
 N2 C14 1.438(11) . ?
 N2 C15 1.450(12) . ?
 C3 C4 1.398(14) . ?
 C3 C12 1.409(14) . ?
 O3 C13 1.213(15) . ?
 C4 C5 1.316(14) . ?
 C4 C9 1.450(12) . ?
 O4 C14 1.209(11) . ?
 C5 C6 1.412(14) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.498(15) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.366(14) . ?
 C8 C9 1.409(13) . ?
 C8 C13 1.499(15) . ?
 C9 C10 1.400(12) . ?
 C10 C11 1.340(13) . ?
 C10 C14 1.459(12) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.388(12) . ?
 C12 H12 0.9500 . ?
 C15 H15 1.0000 . ?
 C15 C16 1.487(13) . ?
 C15 C20 1.503(15) . ?
 C16 H16 0.9992 . ?
 C16 C17 1.556(13) . ?
 C17 H17A 0.9900 . ?
 C17 H17B 0.9900 . ?
 C17 C18 1.496(14) . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C18 C19 1.618(17) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.345(16) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 N3 C21 1.343(13) . ?
 N3 C22 1.338(13) . ?
 N3 C40 1.521(12) 24 ?
 N4 C33 1.405(12) . ?
 N4 C34 1.437(12) . ?
 N4 C35 1.425(12) . ?
 O5 C21 1.297(12) . ?
 O6 C22 1.231(10) . ?
 O7 C34 1.141(10) . ?
 O8 C33 1.230(12) . ?
 C21 C25 1.465(15) . ?
 C22 C23 1.546(11) . ?
 C23 C24 1.449(12) . ?
 C23 C32 1.373(13) . ?
 C24 C25 1.343(15) . ?
 C24 C29 1.445(12) . ?
 C25 C26 1.289(15) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.370(16) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.381(15) . ?
 C28 C29 1.366(14) . ?
 C28 C34 1.500(14) . ?
 C29 C30 1.504(17) . ?
 C30 C31 1.333(15) . ?
 C30 C33 1.497(13) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.481(13) . ?
 C32 H32 0.9500 . ?
 C35 H35 1.0000 . ?
 C35 C36 1.626(14) . ?
 C35 C40 1.524(14) . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C37 1.528(13) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.419(16) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.544(16) . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C40 1.471(13) . ?
 C40 H40 0.9980 . ?
 Cl1 C41 1.74(3) . ?
 Cl1 C41 1.74(3) 3_566 ?
 Cl2 C41 1.733(19) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 Cl3 C42A 1.810(13) . ?
 Cl3 C42B 1.743(15) . ?
 C42A H42A 0.9900 . ?
 C42A H42B 0.9900 . ?
 C42B H42C 0.9900 . ?
 C42B H42D 0.9900 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 Cl5 1.481(15) . ?
 C43 Cl6 1.838(16) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N1 C1 C5 114.2(8) . . ?
 O1 C1 N1 121.8(9) . . ?
 O1 C1 C5 122.9(9) . . ?
 C1 N1 C2 122.6(8) . . ?
 C1 N1 C16 118.6(8) . 9 ?
 C2 N1 C16 118.1(7) . 9 ?
 N1 C2 C3 118.8(8) . . ?
 O2 C2 N1 120.1(8) . . ?
 O2 C2 C3 121.0(8) . . ?
 C13 N2 C14 121.3(8) . . ?
 C13 N2 C15 118.6(8) . . ?
 C14 N2 C15 119.7(7) . . ?
 C4 C3 C2 118.3(9) . . ?
 C4 C3 C12 120.4(8) . . ?
 C12 C3 C2 121.2(8) . . ?
 C3 C4 C9 116.0(8) . . ?
 C5 C4 C3 121.4(9) . . ?
 C5 C4 C9 122.6(9) . . ?
 C4 C5 C1 123.0(8) . . ?
 C4 C5 C6 122.0(9) . . ?
 C6 C5 C1 114.5(9) . . ?
 C5 C6 H6 121.1 . . ?
 C5 C6 C7 117.9(9) . . ?
 C7 C6 H6 121.1 . . ?
 C6 C7 H7 121.7 . . ?
 C8 C7 C6 116.6(9) . . ?
 C8 C7 H7 121.7 . . ?
 C7 C8 C9 124.7(9) . . ?
 C7 C8 C13 115.4(9) . . ?
 C9 C8 C13 119.3(9) . . ?
 C8 C9 C4 115.8(8) . . ?
 C10 C9 C4 122.1(8) . . ?
 C10 C9 C8 121.5(8) . . ?
 C9 C10 C14 120.7(8) . . ?
 C11 C10 C9 118.6(8) . . ?
 C11 C10 C14 120.7(8) . . ?
 C10 C11 H11 119.0 . . ?
 C10 C11 C12 122.1(8) . . ?
 C12 C11 H11 119.0 . . ?
 C3 C12 H12 119.8 . . ?
 C11 C12 C3 120.3(8) . . ?
 C11 C12 H12 119.8 . . ?
 N2 C13 C8 117.8(8) . . ?
 O3 C13 N2 120.7(11) . . ?
 O3 C13 C8 116.4(13) . . ?
 N2 C14 C10 118.2(7) . . ?
 O4 C14 N2 121.1(8) . . ?
 O4 C14 C10 120.7(8) . . ?
 N2 C15 H15 105.4 . . ?
 N2 C15 C16 113.3(8) . . ?
 N2 C15 C20 116.3(9) . . ?
 C16 C15 H15 105.4 . . ?
 C16 C15 C20 110.0(8) . . ?
 C20 C15 H15 105.4 . . ?
 N1 C16 H16 106.4 5 . ?
 N1 C16 C17 110.4(7) 5 . ?
 C15 C16 N1 115.0(7) . 5 ?
 C15 C16 H16 106.3 . . ?
 C15 C16 C17 113.9(8) . . ?
 C17 C16 H16 103.8 . . ?
 C16 C17 H17A 109.6 . . ?
 C16 C17 H17B 109.6 . . ?
 H17A C17 H17B 108.1 . . ?
 C18 C17 C16 110.2(8) . . ?
 C18 C17 H17A 109.6 . . ?
 C18 C17 H17B 109.6 . . ?
 C17 C18 H18A 109.8 . . ?
 C17 C18 H18B 109.8 . . ?
 C17 C18 C19 109.5(8) . . ?
 H18A C18 H18B 108.2 . . ?
 C19 C18 H18A 109.8 . . ?
 C19 C18 H18B 109.8 . . ?
 C18 C19 H19A 109.0 . . ?
 C18 C19 H19B 109.0 . . ?
 H19A C19 H19B 107.8 . . ?
 C20 C19 C18 112.8(10) . . ?
 C20 C19 H19A 109.0 . . ?
 C20 C19 H19B 109.0 . . ?
 C15 C20 H20A 108.6 . . ?
 C15 C20 H20B 108.6 . . ?
 C19 C20 C15 114.5(10) . . ?
 C19 C20 H20A 108.6 . . ?
 C19 C20 H20B 108.6 . . ?
 H20A C20 H20B 107.6 . . ?
 C21 N3 C40 119.1(9) . 24 ?
 C22 N3 C21 125.3(8) . . ?
 C22 N3 C40 113.8(8) . 24 ?
 C33 N4 C34 122.6(7) . . ?
 C33 N4 C35 121.7(8) . . ?
 C35 N4 C34 115.5(7) . . ?
 N3 C21 C25 119.2(10) . . ?
 O5 C21 N3 121.7(9) . . ?
 O5 C21 C25 119.0(9) . . ?
 N3 C22 C23 115.8(8) . . ?
 O6 C22 N3 128.7(8) . . ?
 O6 C22 C23 115.3(8) . . ?
 C24 C23 C22 115.0(7) . . ?
 C32 C23 C22 121.9(8) . . ?
 C32 C23 C24 123.1(8) . . ?
 C23 C24 C29 117.0(9) . . ?
 C25 C24 C23 123.6(9) . . ?
 C25 C24 C29 119.3(9) . . ?
 C24 C25 C21 118.2(10) . . ?
 C26 C25 C21 123.1(10) . . ?
 C26 C25 C24 118.6(10) . . ?
 C25 C26 H26 116.8 . . ?
 C25 C26 C27 126.4(10) . . ?
 C27 C26 H26 116.8 . . ?
 C26 C27 H27 121.5 . . ?
 C28 C27 C26 117.0(10) . . ?
 C28 C27 H27 121.5 . . ?
 C27 C28 C34 119.8(10) . . ?
 C29 C28 C27 119.4(10) . . ?
 C29 C28 C34 120.7(9) . . ?
 C24 C29 C30 118.1(8) . . ?
 C28 C29 C24 118.9(9) . . ?
 C28 C29 C30 122.6(9) . . ?
 C31 C30 C29 122.8(9) . . ?
 C31 C30 C33 121.6(12) . . ?
 C33 C30 C29 115.5(9) . . ?
 C30 C31 H31 120.7 . . ?
 C30 C31 C32 118.7(10) . . ?
 C32 C31 H31 120.7 . . ?
 C23 C32 C31 120.2(9) . . ?
 C23 C32 H32 119.9 . . ?
 C31 C32 H32 119.9 . . ?
 N4 C33 C30 120.3(9) . . ?
 O8 C33 N4 121.3(8) . . ?
 O8 C33 C30 118.1(9) . . ?
 N4 C34 C28 117.3(7) . . ?
 O7 C34 N4 122.0(9) . . ?
 O7 C34 C28 120.7(9) . . ?
 N4 C35 H35 107.4 . . ?
 N4 C35 C36 110.2(8) . . ?
 N4 C35 C40 117.7(8) . . ?
 C36 C35 H35 107.4 . . ?
 C40 C35 H35 107.4 . . ?
 C40 C35 C36 106.4(8) . . ?
 C35 C36 H36A 110.3 . . ?
 C35 C36 H36B 110.3 . . ?
 H36A C36 H36B 108.6 . . ?
 C37 C36 C35 107.1(8) . . ?
 C37 C36 H36A 110.3 . . ?
 C37 C36 H36B 110.3 . . ?
 C36 C37 H37A 109.1 . . ?
 C36 C37 H37B 109.1 . . ?
 H37A C37 H37B 107.9 . . ?
 C38 C37 C36 112.4(10) . . ?
 C38 C37 H37A 109.1 . . ?
 C38 C37 H37B 109.1 . . ?
 C37 C38 H38A 109.2 . . ?
 C37 C38 H38B 109.2 . . ?
 C37 C38 C39 112.0(11) . . ?
 H38A C38 H38B 107.9 . . ?
 C39 C38 H38A 109.2 . . ?
 C39 C38 H38B 109.2 . . ?
 C38 C39 H39A 109.2 . . ?
 C38 C39 H39B 109.2 . . ?
 H39A C39 H39B 107.9 . . ?
 C40 C39 C38 112.2(8) . . ?
 C40 C39 H39A 109.2 . . ?
 C40 C39 H39B 109.2 . . ?
 N3 C40 C35 111.4(8) 19_455 . ?
 N3 C40 H40 105.9 19_455 . ?
 C35 C40 H40 107.6 . . ?
 C39 C40 N3 114.5(8) . 19_455 ?
 C39 C40 C35 112.4(9) . . ?
 C39 C40 H40 104.4 . . ?
 C41 Cl1 C41 113(3) . 3_566 ?
 Cl1 C41 H41A 112.6 . . ?
 Cl1 C41 H41B 112.6 . . ?
 Cl2 C41 Cl1 95.9(15) . . ?
 Cl2 C41 H41A 112.6 . . ?
 Cl2 C41 H41B 112.6 . . ?
 H41A C41 H41B 110.1 . . ?
 Cl3 C42A Cl3 130.6(17) . 3_566 ?
 Cl3 C42A H42A 104.6 3_566 . ?
 Cl3 C42A H42A 104.6 . . ?
 Cl3 C42A H42B 104.6 . . ?
 Cl3 C42A H42B 104.6 3_566 . ?
 H42A C42A H42B 105.7 . . ?
 Cl3 C42B Cl3 141.3(13) . 3_566 ?
 Cl3 C42B H42C 101.7 3_566 . ?
 Cl3 C42B H42C 101.7 . . ?
 Cl3 C42B H42D 101.7 . . ?
 Cl3 C42B H42D 101.7 3_566 . ?
 H42C C42B H42D 104.7 . . ?
 H43A C43 H43B 113.0 . . ?
 Cl5 C43 H43A 116.0 . . ?
 Cl5 C43 H43B 116.0 . . ?
 Cl5 C43 Cl6 74.6(7) . . ?
 Cl6 C43 H43A 116.0 . . ?
 Cl6 C43 H43B 116.0 . . ?
 C43 Cl6 C43 68.1(9) . 16_545 ?
 C43 Cl6 Cl5 44.6(5) . . ?
 C43 Cl6 Cl5 44.6(5) 16_545 16_545 ?
 C43 Cl6 Cl5 109.5(10) 16_545 . ?
 C43 Cl6 Cl5 109.5(10) . 16_545 ?
 Cl5 Cl6 Cl5 153.7(13) . 16_545 ?

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
  _geom_torsion_publ_flag
 C1 N1 C2 O2 163.5(10) . . . . ?
 C1 N1 C2 C3 -13.5(14) . . . . ?
 C1 C5 C6 C7 -179.4(12) . . . . ?
 N1 C1 C5 C4 -3.2(17) . . . . ?
 N1 C1 C5 C6 168.6(10) . . . . ?
 N1 C2 C3 C4 2.8(13) . . . . ?
 N1 C2 C3 C12 -174.4(8) . . . . ?
 N1 C16 C17 C18 -176.6(8) 5 . . . ?
 O1 C1 N1 C2 -155.1(12) . . . . ?
 O1 C1 N1 C16 15.0(18) . . . 9 ?
 O1 C1 C5 C4 165.1(12) . . . . ?
 O1 C1 C5 C6 -23.1(18) . . . . ?
 C2 C3 C4 C5 7.0(14) . . . . ?
 C2 C3 C4 C9 -175.0(8) . . . . ?
 C2 C3 C12 C11 179.6(9) . . . . ?
 N2 C15 C16 N1 47.2(11) . . . 5 ?
 N2 C15 C16 C17 176.0(8) . . . . ?
 N2 C15 C20 C19 -173.0(11) . . . . ?
 O2 C2 C3 C4 -174.2(9) . . . . ?
 O2 C2 C3 C12 8.6(14) . . . . ?
 C3 C4 C5 C1 -7.0(16) . . . . ?
 C3 C4 C5 C6 -178.1(10) . . . . ?
 C3 C4 C9 C8 -177.8(9) . . . . ?
 C3 C4 C9 C10 -6.9(14) . . . . ?
 C4 C3 C12 C11 2.4(14) . . . . ?
 C4 C5 C6 C7 -7.6(18) . . . . ?
 C4 C9 C10 C11 6.8(14) . . . . ?
 C4 C9 C10 C14 -171.9(8) . . . . ?
 C5 C1 N1 C2 13.3(15) . . . . ?
 C5 C1 N1 C16 -176.6(9) . . . 9 ?
 C5 C4 C9 C8 0.1(15) . . . . ?
 C5 C4 C9 C10 171.0(10) . . . . ?
 C5 C6 C7 C8 7(2) . . . . ?
 C6 C7 C8 C9 -3(2) . . . . ?
 C6 C7 C8 C13 -174.2(13) . . . . ?
 C7 C8 C9 C4 -0.3(18) . . . . ?
 C7 C8 C9 C10 -171.2(12) . . . . ?
 C7 C8 C13 N2 179.8(14) . . . . ?
 C7 C8 C13 O3 -25(2) . . . . ?
 C8 C9 C10 C11 177.2(10) . . . . ?
 C8 C9 C10 C14 -1.5(14) . . . . ?
 C9 C4 C5 C1 175.2(10) . . . . ?
 C9 C4 C5 C6 4.0(17) . . . . ?
 C9 C8 C13 N2 8(2) . . . . ?
 C9 C8 C13 O3 163.4(14) . . . . ?
 C9 C10 C11 C12 -1.8(14) . . . . ?
 C9 C10 C14 N2 -4.0(13) . . . . ?
 C9 C10 C14 O4 173.5(8) . . . . ?
 C10 C11 C12 C3 -2.8(15) . . . . ?
 C11 C10 C14 N2 177.3(9) . . . . ?
 C11 C10 C14 O4 -5.2(13) . . . . ?
 C12 C3 C4 C5 -175.8(9) . . . . ?
 C12 C3 C4 C9 2.2(13) . . . . ?
 C13 N2 C14 O4 -165.3(12) . . . . ?
 C13 N2 C14 C10 12.1(16) . . . . ?
 C13 N2 C15 C16 -124.6(12) . . . . ?
 C13 N2 C15 C20 106.5(14) . . . . ?
 C13 C8 C9 C4 170.2(12) . . . . ?
 C13 C8 C9 C10 -0.7(17) . . . . ?
 C14 N2 C13 O3 -168.0(14) . . . . ?
 C14 N2 C13 C8 -14(2) . . . . ?
 C14 N2 C15 C16 61.8(12) . . . . ?
 C14 N2 C15 C20 -67.1(13) . . . . ?
 C14 C10 C11 C12 176.9(9) . . . . ?
 C15 N2 C13 O3 19(2) . . . . ?
 C15 N2 C13 C8 172.3(11) . . . . ?
 C15 N2 C14 O4 8.0(14) . . . . ?
 C15 N2 C14 C10 -174.5(8) . . . . ?
 C15 C16 C17 C18 52.2(11) . . . . ?
 C16 N1 C2 O2 -6.7(13) 9 . . . ?
 C16 N1 C2 C3 176.3(8) 9 . . . ?
 C16 C15 C20 C19 56.6(14) . . . . ?
 C16 C17 C18 C19 -49.2(11) . . . . ?
 C17 C18 C19 C20 54.8(13) . . . . ?
 C18 C19 C20 C15 -57.5(14) . . . . ?
 C20 C15 C16 N1 179.2(8) . . . 5 ?
 C20 C15 C16 C17 -51.9(11) . . . . ?
 N3 C21 C25 C24 -4.8(15) . . . . ?
 N3 C21 C25 C26 177.6(11) . . . . ?
 N3 C22 C23 C24 12.6(11) . . . . ?
 N3 C22 C23 C32 -166.8(8) . . . . ?
 N4 C35 C36 C37 -172.1(9) . . . . ?
 N4 C35 C40 N3 47.5(12) . . . 19_455 ?
 N4 C35 C40 C39 177.4(9) . . . . ?
 O5 C21 C25 C24 179.9(9) . . . . ?
 O5 C21 C25 C26 2.3(16) . . . . ?
 O6 C22 C23 C24 -170.8(8) . . . . ?
 O6 C22 C23 C32 9.8(12) . . . . ?
 C21 N3 C22 O6 162.8(10) . . . . ?
 C21 N3 C22 C23 -21.2(14) . . . . ?
 C21 C25 C26 C27 179.2(10) . . . . ?
 C22 N3 C21 O5 -167.2(9) . . . . ?
 C22 N3 C21 C25 17.6(15) . . . . ?
 C22 C23 C24 C25 -2.0(14) . . . . ?
 C22 C23 C24 C29 178.9(8) . . . . ?
 C22 C23 C32 C31 -178.3(8) . . . . ?
 C23 C24 C25 C21 -1.9(15) . . . . ?
 C23 C24 C25 C26 175.8(10) . . . . ?
 C23 C24 C29 C28 -173.4(10) . . . . ?
 C23 C24 C29 C30 -0.4(13) . . . . ?
 C24 C23 C32 C31 2.3(13) . . . . ?
 C24 C25 C26 C27 1.6(17) . . . . ?
 C24 C29 C30 C31 1.9(14) . . . . ?
 C24 C29 C30 C33 -178.3(9) . . . . ?
 C25 C24 C29 C28 7.4(15) . . . . ?
 C25 C24 C29 C30 -179.6(9) . . . . ?
 C25 C26 C27 C28 -0.2(17) . . . . ?
 C26 C27 C28 C29 2.6(16) . . . . ?
 C26 C27 C28 C34 178.6(9) . . . . ?
 C27 C28 C29 C24 -6.0(16) . . . . ?
 C27 C28 C29 C30 -178.7(9) . . . . ?
 C27 C28 C34 N4 -173.5(9) . . . . ?
 C27 C28 C34 O7 9.6(16) . . . . ?
 C28 C29 C30 C31 174.7(10) . . . . ?
 C28 C29 C30 C33 -5.6(15) . . . . ?
 C29 C24 C25 C21 177.2(9) . . . . ?
 C29 C24 C25 C26 -5.1(15) . . . . ?
 C29 C28 C34 N4 2.5(15) . . . . ?
 C29 C28 C34 O7 -174.4(11) . . . . ?
 C29 C30 C31 C32 -1.3(14) . . . . ?
 C29 C30 C33 N4 -2.0(14) . . . . ?
 C29 C30 C33 O8 -176.8(9) . . . . ?
 C30 C31 C32 C23 -0.8(13) . . . . ?
 C31 C30 C33 N4 177.8(9) . . . . ?
 C31 C30 C33 O8 2.9(16) . . . . ?
 C32 C23 C24 C25 177.5(9) . . . . ?
 C32 C23 C24 C29 -1.6(13) . . . . ?
 C33 N4 C34 O7 166.6(10) . . . . ?
 C33 N4 C34 C28 -10.3(13) . . . . ?
 C33 N4 C35 C36 -70.6(11) . . . . ?
 C33 N4 C35 C40 51.6(13) . . . . ?
 C33 C30 C31 C32 179.0(9) . . . . ?
 C34 N4 C33 O8 -175.4(9) . . . . ?
 C34 N4 C33 C30 10.0(14) . . . . ?
 C34 N4 C35 C36 104.2(9) . . . . ?
 C34 N4 C35 C40 -133.6(8) . . . . ?
 C34 C28 C29 C24 178.0(9) . . . . ?
 C34 C28 C29 C30 5.3(16) . . . . ?
 C35 N4 C33 O8 -0.9(15) . . . . ?
 C35 N4 C33 C30 -175.6(9) . . . . ?
 C35 N4 C34 O7 -8.1(13) . . . . ?
 C35 N4 C34 C28 175.0(8) . . . . ?
 C35 C36 C37 C38 -61.3(13) . . . . ?
 C36 C35 C40 N3 171.6(7) . . . 19_455 ?
 C36 C35 C40 C39 -58.5(11) . . . . ?
 C36 C37 C38 C39 57.5(14) . . . . ?
 C37 C38 C39 C40 -53.1(15) . . . . ?
 C38 C39 C40 N3 -176.6(10) . . . 19_455 ?
 C38 C39 C40 C35 55.1(14) . . . . ?
 C40 N3 C21 O5 -3.3(15) 24 . . . ?
 C40 N3 C21 C25 -178.4(9) 24 . . . ?
 C40 N3 C22 O6 -1.9(13) 24 . . . ?
 C40 N3 C22 C23 174.1(7) 24 . . . ?
 C40 C35 C36 C37 59.3(11) . . . . ?
 C41 Cl1 C41 Cl2 -52(2) 3_566 . . . ?
 Cl5 C43 Cl6 C43 -156.8(9) . . . 16_545 ?
 Cl5 C43 Cl6 Cl5 -173.9(4) . . . 16_545 ?

_smtbx_masks_special_details       ?
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
  _smtbx_masks_void_content
 1 -0.374 -0.810 -0.672 8902.3 1756.1 ?
 2 0.000 0.250 0.778 5.0 0.0 ?
 3 0.000 0.750 0.722 5.0 0.0 ?
 4 0.222 0.500 0.250 5.0 0.0 ?
 5 0.250 0.222 0.500 5.0 0.0 ?
 6 0.250 0.778 1.000 5.0 0.1 ?
 7 0.278 0.500 0.750 5.0 0.1 ?
 8 0.500 0.250 0.222 5.0 0.0 ?
 9 0.500 0.750 0.278 5.0 0.0 ?
 10 0.722 0.000 0.750 5.0 0.0 ?
 11 0.750 0.278 0.500 5.0 0.1 ?
 12 0.750 0.722 0.000 5.0 0.0 ?
 13 0.778 0.000 0.250 5.0 0.1 ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.31(12)
 2 0.69(12)

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{3338a2a7-6e01-4544-bce2-855c82c51377}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{3338a2a7-6e01-4544-bce2-855c82c51377}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 EE



_publcif_funding_html
;
;
