#------------------------------------------------------------------------------
#$Date: 2019-11-11 18:30:08 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/54/4035450.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_4035450
loop_
_publ_author_name
'Li, Zhi-Min'
'Li, Ya-Wei'
'Cao, Xiao-Ping'
'Chow, Hak-Fun'
'Kuck, Dietmar'
_publ_section_title
;
 Biconcave and Convex-Concave Tribenzotriquinacene Dimers.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3433
_journal_page_last               3440
_journal_paper_doi               10.1021/acs.joc.8b00375
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         '4(C H Cl3), 2(C32 H34 N)'
_chemical_formula_sum            'C68 H72 Cl12 N2'
_chemical_formula_weight         1342.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.866(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.242(2)
_cell_length_b                   11.0682(6)
_cell_length_c                   20.7564(12)
_cell_measurement_reflns_used    3406
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      21.5020
_cell_measurement_theta_min      3.7170
_cell_volume                     6791.8(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   48.00   80.25   0.7500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   73.00   99.25   0.7500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega   42.00   68.25   0.7500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   59.25   0.7500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   79.50   0.7500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -19.0000    0.0000 166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0194504000
_diffrn_orient_matrix_UB_12      0.0308635000
_diffrn_orient_matrix_UB_13      -0.0208289000
_diffrn_orient_matrix_UB_21      -0.0135478000
_diffrn_orient_matrix_UB_22      -0.0508520000
_diffrn_orient_matrix_UB_23      0.0012550000
_diffrn_orient_matrix_UB_31      -0.0036474000
_diffrn_orient_matrix_UB_32      0.0239257000
_diffrn_orient_matrix_UB_33      0.0294823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29733
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.382
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         13315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.1318
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.4114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6165
_reflns_number_total             13315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b00375_si_005.cif
_cod_data_source_block           lizhm_1110
_cod_original_cell_volume        6791.8(8)
_cod_database_code               4035450
_shelx_shelxl_version_number     2014/7
_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 99.68
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C62(0.75) C63(0.75) C62'(0.25) C63'(0.25)
3.a Ternary CH refined with riding coordinates:
 C64(H64), C65(H65), C66(H66), C67(H67)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,
 H30B), C31(H31A,H31B), C54(H54A,H54B), C55(H55A,H55B), C58(H58A,H58B),
 C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C50(H50), C53(H53)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C63(H63A,
 H63B,H63C)
;
_olex2_date_sample_data_collection 2017-11-10
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.44387(10) 0.6879(2) 0.35042(12) 0.0872(9) Uani 1 1 d . . . .
Cl2 Cl 0.42024(13) 0.8294(2) 0.22955(12) 0.1177(13) Uani 1 1 d . . . .
Cl3 Cl 0.48811(8) 0.9171(2) 0.35012(11) 0.0815(8) Uani 1 1 d . . . .
C64 C 0.4643(3) 0.7896(9) 0.3026(4) 0.072(3) Uani 1 1 d . . . .
H64 H 0.4878 0.7489 0.2886 0.087 Uiso 1 1 calc R . . .
Cl4 Cl 0.63983(15) 1.4021(3) 0.5762(2) 0.1465(15) Uani 1 1 d . . . .
Cl5 Cl 0.68029(13) 1.2062(5) 0.66420(17) 0.1553(18) Uani 1 1 d . . . .
Cl6 Cl 0.70113(11) 1.2474(5) 0.54214(18) 0.1349(13) Uani 1 1 d . . . .
C65 C 0.6596(3) 1.2554(10) 0.5822(4) 0.079(3) Uani 1 1 d . . . .
H65 H 0.6344 1.2028 0.5575 0.095 Uiso 1 1 calc R . . .
Cl7 Cl 0.79704(11) 0.7128(4) 0.34316(16) 0.1273(13) Uani 1 1 d . . . .
Cl8 Cl 0.85662(14) 0.8835(3) 0.4315(2) 0.1405(16) Uani 1 1 d . . . .
Cl9 Cl 0.82073(12) 0.6845(4) 0.48631(18) 0.1313(13) Uani 1 1 d . . . .
C66 C 0.8397(3) 0.7374(9) 0.4222(5) 0.073(2) Uani 1 1 d . . . .
H66 H 0.8659 0.6883 0.4226 0.088 Uiso 1 1 calc R . . .
Cl10 Cl 0.94288(11) 0.8260(2) 0.59343(15) 0.0901(8) Uani 1 1 d . . . .
Cl11 Cl 0.91497(12) 0.6795(2) 0.68523(17) 0.1066(11) Uani 1 1 d . . . .
Cl12 Cl 0.98633(8) 0.5959(2) 0.63683(12) 0.0838(8) Uani 1 1 d . . . .
C67 C 0.9617(3) 0.7187(9) 0.6601(4) 0.075(3) Uani 1 1 d . . . .
H67 H 0.9843 0.7578 0.6987 0.090 Uiso 1 1 calc R . . .
N1AA N 1.00257(17) 1.4202(4) 1.0541(2) 0.0324(11) Uani 1 1 d . . . .
C1 C 0.8985(2) 1.0098(6) 0.8326(3) 0.0365(14) Uani 1 1 d . . . .
C2 C 0.90475(19) 1.0574(6) 0.8963(3) 0.0349(14) Uani 1 1 d . . . .
C3 C 0.87998(19) 1.1762(6) 0.8930(3) 0.0365(15) Uani 1 1 d . . . .
C4 C 0.91376(19) 1.2804(6) 0.9149(3) 0.0322(13) Uani 1 1 d . . . .
C5 C 0.91216(19) 1.3612(6) 0.8610(3) 0.0337(14) Uani 1 1 d . . . .
C6 C 0.8778(2) 1.3168(6) 0.7934(3) 0.0334(14) Uani 1 1 d . . . .
C7 C 0.90355(19) 1.2702(6) 0.7481(3) 0.0336(14) Uani 1 1 d . . . .
C8 C 0.8997(2) 1.1483(6) 0.7385(3) 0.0404(15) Uani 1 1 d . . . .
C9 C 0.8699(2) 1.0894(6) 0.7748(3) 0.0401(15) Uani 1 1 d . . . .
C10 C 0.8544(2) 1.1993(6) 0.8128(3) 0.0366(15) Uani 1 1 d . . . .
C11 C 0.9190(3) 0.9003(7) 0.8268(4) 0.0561(19) Uani 1 1 d . . . .
H11 H 0.9150 0.8676 0.7839 0.067 Uiso 1 1 calc R . . .
C12 C 0.9452(3) 0.8404(7) 0.8838(4) 0.056(2) Uani 1 1 d . . . .
H12 H 0.9583 0.7665 0.8799 0.068 Uiso 1 1 calc R . . .
C13 C 0.9318(2) 0.9961(6) 0.9542(3) 0.0429(16) Uani 1 1 d . . . .
H13 H 0.9359 1.0278 0.9973 0.051 Uiso 1 1 calc R . . .
C14 C 0.9519(2) 0.8914(6) 0.9476(4) 0.0476(17) Uani 1 1 d . . . .
H14 H 0.9705 0.8526 0.9863 0.057 Uiso 1 1 calc R . . .
C15 C 0.9436(2) 1.3019(6) 0.9786(3) 0.0370(15) Uani 1 1 d . . . .
H15 H 0.9447 1.2491 1.0139 0.044 Uiso 1 1 calc R . . .
C16 C 0.97249(19) 1.4010(5) 0.9914(3) 0.0289(13) Uani 1 1 d . . . .
C17 C 1.02932(19) 1.5165(6) 1.0633(3) 0.0318(13) Uani 1 1 d . . . .
C18 C 0.9386(2) 1.4602(6) 0.8710(3) 0.0369(14) Uani 1 1 d . . . .
H18 H 0.9360 1.5133 0.8352 0.044 Uiso 1 1 calc R . . .
C19 C 0.9298(2) 1.3370(7) 0.7177(3) 0.0449(17) Uani 1 1 d . . . .
H19 H 0.9328 1.4201 0.7243 0.054 Uiso 1 1 calc R . . .
C20 C 0.9512(2) 1.2788(8) 0.6779(3) 0.054(2) Uani 1 1 d . . . .
H20 H 0.9686 1.3228 0.6573 0.065 Uiso 1 1 calc R . . .
C21 C 0.9468(3) 1.1550(8) 0.6684(4) 0.061(2) Uani 1 1 d . . . .
H21 H 0.9609 1.1168 0.6407 0.073 Uiso 1 1 calc R . . .
C22 C 0.9222(3) 1.0886(7) 0.6988(3) 0.054(2) Uani 1 1 d . . . .
H22 H 0.9203 1.0051 0.6936 0.065 Uiso 1 1 calc R . . .
C23 C 0.8044(2) 1.2074(8) 0.7958(3) 0.057(2) Uani 1 1 d . . . .
H23A H 0.7928 1.1308 0.8042 0.085 Uiso 1 1 calc GR . . .
H23B H 0.7910 1.2285 0.7487 0.085 Uiso 1 1 calc GR . . .
H23C H 0.7971 1.2682 0.8236 0.085 Uiso 1 1 calc GR . . .
C24 C 0.8333(3) 1.0107(7) 0.7260(3) 0.059(2) Uani 1 1 d . . . .
H24A H 0.8474 0.9362 0.7187 0.070 Uiso 1 1 calc R . . .
H24B H 0.8117 0.9895 0.7488 0.070 Uiso 1 1 calc R . . .
C25 C 0.8069(4) 1.0627(9) 0.6562(4) 0.087(3) Uani 1 1 d . . . .
H25A H 0.7827 1.1144 0.6601 0.104 Uiso 1 1 calc R . . .
H25B H 0.8268 1.1110 0.6391 0.104 Uiso 1 1 calc R . . .
C26 C 0.7875(6) 0.9620(13) 0.6083(6) 0.175(9) Uani 1 1 d . . . .
H26A H 0.7891 0.9818 0.5641 0.262 Uiso 1 1 calc GR . . .
H26B H 0.7565 0.9497 0.6053 0.262 Uiso 1 1 calc GR . . .
H26C H 0.8045 0.8895 0.6246 0.262 Uiso 1 1 calc GR . . .
C27 C 0.8505(2) 1.1700(7) 0.9398(3) 0.0459(17) Uani 1 1 d . . . .
H27A H 0.8247 1.1188 0.9180 0.055 Uiso 1 1 calc R . . .
H27B H 0.8680 1.1305 0.9817 0.055 Uiso 1 1 calc R . . .
C28 C 0.8328(3) 1.2892(8) 0.9583(4) 0.068(2) Uani 1 1 d . . . .
H28A H 0.8578 1.3350 0.9883 0.082 Uiso 1 1 calc R . . .
H28B H 0.8195 1.3363 0.9173 0.082 Uiso 1 1 calc R . . .
C29 C 0.7976(4) 1.2685(13) 0.9935(6) 0.109(4) Uani 1 1 d . . . .
H29A H 0.7736 1.2190 0.9651 0.163 Uiso 1 1 calc GR . . .
H29B H 0.7854 1.3448 1.0012 0.163 Uiso 1 1 calc GR . . .
H29C H 0.8114 1.2287 1.0363 0.163 Uiso 1 1 calc GR . . .
C30 C 0.8469(2) 1.4238(6) 0.7601(3) 0.0450(17) Uani 1 1 d . . . .
H30A H 0.8262 1.4374 0.7855 0.054 Uiso 1 1 calc R . . .
H30B H 0.8657 1.4953 0.7655 0.054 Uiso 1 1 calc R . . .
C31 C 0.8189(3) 1.4128(7) 0.6844(4) 0.060(2) Uani 1 1 d . . . .
H31A H 0.8391 1.4013 0.6581 0.072 Uiso 1 1 calc R . . .
H31B H 0.7997 1.3419 0.6781 0.072 Uiso 1 1 calc R . . .
C32 C 0.7898(4) 1.5221(10) 0.6580(5) 0.090(3) Uani 1 1 d . . . .
H32A H 0.7763 1.5158 0.6095 0.135 Uiso 1 1 calc GR . . .
H32B H 0.8081 1.5936 0.6689 0.135 Uiso 1 1 calc GR . . .
H32C H 0.7665 1.5265 0.6787 0.135 Uiso 1 1 calc GR . . .
N10 N 0.49900(17) 0.5767(5) 0.5544(2) 0.0341(11) Uani 1 1 d . . . .
C4AA C 0.6462(2) 0.7971(6) 0.4551(3) 0.0383(15) Uani 1 1 d . . . .
C33 C 0.62126(19) 0.6819(5) 0.4112(3) 0.0324(14) Uani 1 1 d . . . .
C34 C 0.59637(18) 0.7354(6) 0.3406(3) 0.0341(14) Uani 1 1 d . . . .
C35 C 0.6046(2) 0.8577(6) 0.3373(3) 0.0427(16) Uani 1 1 d . . . .
C36 C 0.6346(2) 0.9119(6) 0.4049(3) 0.0431(16) Uani 1 1 d . . . .
C37 C 0.59688(19) 0.9420(6) 0.4888(3) 0.0384(15) Uani 1 1 d . . . .
C38 C 0.62060(18) 0.8200(6) 0.5103(3) 0.0328(14) Uani 1 1 d . . . .
C39 C 0.58679(19) 0.7197(6) 0.4990(3) 0.0368(15) Uani 1 1 d . . . .
C40 C 0.58711(19) 0.6407(5) 0.4444(3) 0.0303(13) Uani 1 1 d . . . .
C41 C 0.5693(2) 0.6759(7) 0.2837(3) 0.0472(17) Uani 1 1 d . . . .
H41 H 0.5636 0.5937 0.2856 0.057 Uiso 1 1 calc R . . .
C42 C 0.5506(2) 0.7390(9) 0.2238(3) 0.057(2) Uani 1 1 d . . . .
H42 H 0.5324 0.6986 0.1854 0.069 Uiso 1 1 calc R . . .
C43 C 0.5583(3) 0.8616(8) 0.2200(4) 0.064(2) Uani 1 1 d . . . .
H43 H 0.5454 0.9034 0.1795 0.077 Uiso 1 1 calc R . . .
C44 C 0.5854(3) 0.9206(7) 0.2767(3) 0.059(2) Uani 1 1 d . . . .
H44 H 0.5909 1.0029 0.2746 0.071 Uiso 1 1 calc R . . .
C45 C 0.5864(3) 1.1029(6) 0.4083(4) 0.0491(18) Uani 1 1 d . . . .
H45 H 0.5923 1.1365 0.3709 0.059 Uiso 1 1 calc R . . .
C46 C 0.5588(3) 1.1636(7) 0.4376(4) 0.055(2) Uani 1 1 d . . . .
H46 H 0.5466 1.2384 0.4210 0.066 Uiso 1 1 calc R . . .
C47 C 0.5497(2) 1.1098(7) 0.4930(4) 0.0499(18) Uani 1 1 d . . . .
H47 H 0.5302 1.1481 0.5121 0.060 Uiso 1 1 calc R . . .
C48 C 0.5689(2) 1.0021(6) 0.5193(3) 0.0425(16) Uani 1 1 d . . . .
H48 H 0.5635 0.9690 0.5571 0.051 Uiso 1 1 calc R . . .
C49 C 0.6054(2) 0.9935(6) 0.4335(3) 0.0401(15) Uani 1 1 d . . . .
C50 C 0.5578(2) 0.6977(6) 0.5350(3) 0.0366(15) Uani 1 1 d . . . .
H50 H 0.5579 0.7487 0.5706 0.044 Uiso 1 1 calc R . . .
C51 C 0.52767(18) 0.5979(5) 0.5183(3) 0.0271(13) Uani 1 1 d . . . .
C52 C 0.47219(19) 0.4830(5) 0.5366(3) 0.0301(13) Uani 1 1 d . . . .
C53 C 0.55961(19) 0.5432(6) 0.4274(3) 0.0348(14) Uani 1 1 d . . . .
H53 H 0.5611 0.4927 0.3924 0.042 Uiso 1 1 calc R . . .
C54 C 0.6506(2) 0.5740(7) 0.4042(3) 0.0472(17) Uani 1 1 d . . . .
H54A H 0.6713 0.5563 0.4493 0.057 Uiso 1 1 calc R . . .
H54B H 0.6307 0.5048 0.3903 0.057 Uiso 1 1 calc R . . .
C55 C 0.6785(3) 0.5817(8) 0.3567(4) 0.0555(19) Uani 1 1 d . . . .
H55A H 0.6584 0.5931 0.3105 0.067 Uiso 1 1 calc R . . .
H55B H 0.6982 0.6517 0.3688 0.067 Uiso 1 1 calc R . . .
C56 C 0.7068(4) 0.4709(9) 0.3591(6) 0.090(3) Uani 1 1 d . . . .
H56A H 0.7191 0.4733 0.3222 0.135 Uiso 1 1 calc GR . . .
H56B H 0.6884 0.4001 0.3550 0.135 Uiso 1 1 calc GR . . .
H56C H 0.7311 0.4687 0.4016 0.135 Uiso 1 1 calc GR . . .
C57 C 0.6967(2) 0.7755(8) 0.4882(4) 0.058(2) Uani 1 1 d . . . .
H57A H 0.7013 0.7052 0.5168 0.087 Uiso 1 1 calc GR . . .
H57B H 0.7102 0.8444 0.5153 0.087 Uiso 1 1 calc GR . . .
H57C H 0.7105 0.7632 0.4535 0.087 Uiso 1 1 calc GR . . .
C58 C 0.6742(3) 0.9853(8) 0.3964(4) 0.062(2) Uani 1 1 d . . . .
H58A H 0.6625 1.0638 0.3782 0.075 Uiso 1 1 calc R . . .
H58B H 0.6956 0.9990 0.4415 0.075 Uiso 1 1 calc R . . .
C59 C 0.7001(4) 0.9354(9) 0.3527(5) 0.084(3) Uani 1 1 d . . . .
H59A H 0.7185 0.8685 0.3766 0.101 Uiso 1 1 calc R . . .
H59B H 0.6786 0.9036 0.3112 0.101 Uiso 1 1 calc R . . .
C60 C 0.7295(5) 1.0226(11) 0.3343(7) 0.132(5) Uani 1 1 d . . . .
H60A H 0.7381 0.9912 0.2972 0.198 Uiso 1 1 calc GR . . .
H60B H 0.7560 1.0365 0.3728 0.198 Uiso 1 1 calc GR . . .
H60C H 0.7135 1.0974 0.3208 0.198 Uiso 1 1 calc GR . . .
C61 C 0.6501(2) 0.8272(7) 0.5862(3) 0.0498(18) Uani 1 1 d . . . .
H61A H 0.6751 0.8813 0.5890 0.060 Uiso 1 1 calc R . A 1
H61B H 0.6321 0.8658 0.6106 0.060 Uiso 1 1 calc R . A 1
C62 C 0.6690(3) 0.7199(10) 0.6230(4) 0.055(3) Uani 0.75 1 d . P B 1
H62A H 0.6882 0.6808 0.6009 0.066 Uiso 1 1 calc R . B 1
H62B H 0.6447 0.6645 0.6220 0.066 Uiso 1 1 calc R . B 1
C63 C 0.6962(5) 0.7463(16) 0.6959(5) 0.108(5) Uani 0.75 1 d . P B 1
H63A H 0.7182 0.8076 0.6973 0.161 Uiso 1 1 calc GR . B 1
H63B H 0.7113 0.6741 0.7171 0.161 Uiso 1 1 calc GR . B 1
H63C H 0.6764 0.7741 0.7199 0.161 Uiso 1 1 calc GR . B 1
C62' C 0.6801(10) 0.915(3) 0.6207(12) 0.060(9) Uani 0.25 1 d . P B 2
C63' C 0.7113(17) 0.889(4) 0.6934(17) 0.098(16) Uani 0.25 1 d . P B 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'
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 C64 H64 108.4 . .
Cl2 C64 Cl1 108.9(5) . .
Cl2 C64 Cl3 111.1(5) . .
Cl2 C64 H64 108.4 . .
Cl3 C64 Cl1 111.4(4) . .
Cl3 C64 H64 108.4 . .
Cl4 C65 Cl6 108.4(6) . .
Cl4 C65 H65 108.3 . .
Cl5 C65 Cl4 112.6(6) . .
Cl5 C65 Cl6 110.9(5) . .
Cl5 C65 H65 108.3 . .
Cl6 C65 H65 108.3 . .
Cl7 C66 H66 107.4 . .
Cl8 C66 Cl7 111.5(5) . .
Cl8 C66 Cl9 114.2(6) . .
Cl8 C66 H66 107.4 . .
Cl9 C66 Cl7 108.6(5) . .
Cl9 C66 H66 107.4 . .
Cl10 C67 H67 108.2 . .
Cl11 C67 Cl10 107.4(5) . .
Cl11 C67 H67 108.2 . .
Cl12 C67 Cl10 112.3(5) . .
Cl12 C67 Cl11 112.4(6) . .
Cl12 C67 H67 108.2 . .
C17 N1AA C16 118.3(5) . .
C2 C1 C9 113.6(6) . .
C2 C1 C11 119.2(6) . .
C11 C1 C9 127.1(6) . .
C1 C2 C3 112.1(5) . .
C1 C2 C13 119.9(6) . .
C13 C2 C3 128.0(5) . .
C2 C3 C4 110.3(5) . .
C2 C3 C10 105.0(5) . .
C2 C3 C27 109.5(5) . .
C4 C3 C10 104.5(5) . .
C4 C3 C27 109.9(5) . .
C27 C3 C10 117.4(5) . .
C5 C4 C3 113.3(5) . .
C15 C4 C3 127.4(5) . .
C15 C4 C5 119.3(6) . .
C4 C5 C6 110.7(5) . .
C18 C5 C4 121.8(5) . .
C18 C5 C6 127.5(5) . .
C5 C6 C10 105.5(5) . .
C7 C6 C5 108.7(5) . .
C7 C6 C10 104.8(5) . .
C7 C6 C30 111.4(5) . .
C30 C6 C5 108.2(5) . .
C30 C6 C10 117.7(5) . .
C8 C7 C6 112.9(6) . .
C8 C7 C19 119.7(6) . .
C19 C7 C6 127.4(6) . .
C7 C8 C9 113.1(6) . .
C7 C8 C22 120.7(7) . .
C22 C8 C9 126.2(6) . .
C1 C9 C10 104.1(5) . .
C1 C9 C24 108.3(6) . .
C8 C9 C1 110.0(5) . .
C8 C9 C10 104.4(5) . .
C8 C9 C24 111.3(5) . .
C24 C9 C10 118.4(6) . .
C6 C10 C3 105.9(5) . .
C6 C10 C9 104.8(5) . .
C9 C10 C3 105.0(5) . .
C23 C10 C3 112.6(5) . .
C23 C10 C6 114.8(6) . .
C23 C10 C9 112.9(5) . .
C1 C11 H11 119.7 . .
C12 C11 C1 120.5(7) . .
C12 C11 H11 119.7 . .
C11 C12 H12 120.3 . .
C11 C12 C14 119.3(7) . .
C14 C12 H12 120.4 . .
C2 C13 H13 120.0 . .
C14 C13 C2 120.1(6) . .
C14 C13 H13 120.0 . .
C12 C14 H14 119.5 . .
C13 C14 C12 121.0(6) . .
C13 C14 H14 119.5 . .
C4 C15 H15 119.3 . .
C4 C15 C16 121.3(6) . .
C16 C15 H15 119.3 . .
N1AA C16 C15 120.9(5) . .
N1AA C16 C17 119.7(5) . 3_787
C15 C16 C17 119.4(5) . 3_787
N1AA C17 C16 122.0(5) . 3_787
N1AA C17 C18 119.8(5) . 3_787
C18 C17 C16 118.2(5) 3_787 3_787
C5 C18 C17 120.0(6) . 3_787
C5 C18 H18 120.0 . .
C17 C18 H18 120.0 3_787 .
C7 C19 H19 120.3 . .
C20 C19 C7 119.5(7) . .
C20 C19 H19 120.3 . .
C19 C20 H20 119.9 . .
C19 C20 C21 120.2(7) . .
C21 C20 H20 119.9 . .
C20 C21 H21 119.5 . .
C22 C21 C20 120.9(7) . .
C22 C21 H21 119.5 . .
C8 C22 H22 120.5 . .
C21 C22 C8 118.9(7) . .
C21 C22 H22 120.5 . .
C10 C23 H23A 109.5 . .
C10 C23 H23B 109.5 . .
C10 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C9 C24 H24A 107.8 . .
C9 C24 H24B 107.8 . .
H24A C24 H24B 107.1 . .
C25 C24 C9 118.1(7) . .
C25 C24 H24A 107.8 . .
C25 C24 H24B 107.8 . .
C24 C25 H25A 109.8 . .
C24 C25 H25B 109.8 . .
H25A C25 H25B 108.3 . .
C26 C25 C24 109.2(9) . .
C26 C25 H25A 109.8 . .
C26 C25 H25B 109.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C3 C27 H27A 107.9 . .
C3 C27 H27B 107.9 . .
H27A C27 H27B 107.2 . .
C28 C27 C3 117.4(6) . .
C28 C27 H27A 107.9 . .
C28 C27 H27B 107.9 . .
C27 C28 H28A 109.3 . .
C27 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
C29 C28 C27 111.7(8) . .
C29 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
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 . .
C6 C30 H30A 107.9 . .
C6 C30 H30B 107.9 . .
H30A C30 H30B 107.2 . .
C31 C30 C6 117.7(6) . .
C31 C30 H30A 107.9 . .
C31 C30 H30B 107.9 . .
C30 C31 H31A 109.0 . .
C30 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
C32 C31 C30 112.7(7) . .
C32 C31 H31A 109.0 . .
C32 C31 H31B 109.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C52 N10 C51 117.2(5) . .
C33 C4AA C38 105.4(5) . .
C36 C4AA C33 106.9(5) . .
C36 C4AA C38 106.0(5) . .
C57 C4AA C33 111.8(6) . .
C57 C4AA C36 113.7(6) . .
C57 C4AA C38 112.5(5) . .
C34 C33 C4AA 103.7(5) . .
C34 C33 C54 110.0(5) . .
C40 C33 C4AA 105.2(5) . .
C40 C33 C34 109.6(4) . .
C40 C33 C54 109.7(5) . .
C54 C33 C4AA 118.2(5) . .
C35 C34 C33 112.3(5) . .
C41 C34 C33 127.9(6) . .
C41 C34 C35 119.9(6) . .
C34 C35 C36 113.9(5) . .
C34 C35 C44 120.1(6) . .
C44 C35 C36 126.0(7) . .
C35 C36 C4AA 103.1(5) . .
C35 C36 C58 112.3(5) . .
C49 C36 C4AA 104.6(5) . .
C49 C36 C35 108.6(5) . .
C49 C36 C58 109.6(6) . .
C58 C36 C4AA 118.0(6) . .
C48 C37 C38 126.8(6) . .
C49 C37 C38 113.6(6) . .
C49 C37 C48 119.7(6) . .
C37 C38 C4AA 103.6(5) . .
C37 C38 C61 108.9(5) . .
C39 C38 C4AA 105.0(5) . .
C39 C38 C37 110.9(5) . .
C39 C38 C61 110.8(5) . .
C61 C38 C4AA 117.4(5) . .
C40 C39 C38 113.0(5) . .
C50 C39 C38 127.1(6) . .
C50 C39 C40 119.8(6) . .
C39 C40 C33 111.2(5) . .
C53 C40 C33 127.0(5) . .
C53 C40 C39 121.8(6) . .
C34 C41 H41 120.2 . .
C34 C41 C42 119.6(7) . .
C42 C41 H41 120.2 . .
C41 C42 H42 119.4 . .
C41 C42 C43 121.1(7) . .
C43 C42 H42 119.4 . .
C42 C43 H43 120.4 . .
C44 C43 C42 119.2(7) . .
C44 C43 H43 120.4 . .
C35 C44 H44 119.9 . .
C43 C44 C35 120.2(8) . .
C43 C44 H44 119.9 . .
C46 C45 H45 119.5 . .
C49 C45 H45 119.5 . .
C49 C45 C46 121.0(7) . .
C45 C46 H46 120.8 . .
C45 C46 C47 118.5(7) . .
C47 C46 H46 120.8 . .
C46 C47 H47 119.4 . .
C48 C47 C46 121.1(7) . .
C48 C47 H47 119.4 . .
C37 C48 H48 120.3 . .
C47 C48 C37 119.4(7) . .
C47 C48 H48 120.3 . .
C37 C49 C36 112.2(6) . .
C45 C49 C36 127.5(6) . .
C45 C49 C37 120.3(7) . .
C39 C50 H50 119.7 . .
C39 C50 C51 120.6(6) . .
C51 C50 H50 119.7 . .
N10 C51 C50 120.2(5) . .
N10 C51 C52 119.7(5) . 3_666
C50 C51 C52 120.0(5) . 3_666
N10 C52 C51 123.1(5) . 3_666
N10 C52 C53 119.7(5) . 3_666
C53 C52 C51 117.2(5) 3_666 3_666
C40 C53 C52 120.5(6) . 3_666
C40 C53 H53 119.7 . .
C52 C53 H53 119.7 3_666 .
C33 C54 H54A 107.3 . .
C33 C54 H54B 107.3 . .
H54A C54 H54B 106.9 . .
C55 C54 C33 120.2(6) . .
C55 C54 H54A 107.3 . .
C55 C54 H54B 107.3 . .
C54 C55 H55A 109.0 . .
C54 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
C56 C55 C54 112.9(7) . .
C56 C55 H55A 109.0 . .
C56 C55 H55B 109.0 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C4AA C57 H57A 109.5 . .
C4AA C57 H57B 109.5 . .
C4AA C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C36 C58 H58A 107.6 . .
C36 C58 H58B 107.6 . .
H58A C58 H58B 107.0 . .
C59 C58 C36 119.0(7) . .
C59 C58 H58A 107.6 . .
C59 C58 H58B 107.6 . .
C58 C59 H59A 108.6 . .
C58 C59 H59B 108.6 . .
H59A C59 H59B 107.5 . .
C60 C59 C58 114.8(8) . .
C60 C59 H59A 108.6 . .
C60 C59 H59B 108.6 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C38 C61 H61A 107.2 . .
C38 C61 H61B 107.2 . .
H61A C61 H61B 106.8 . .
C62 C61 C38 120.5(7) . .
C62 C61 H61A 107.2 . .
C62 C61 H61B 107.2 . .
C62' C61 C38 130.3(14) . .
C61 C62 H62A 109.2 . .
C61 C62 H62B 109.2 . .
C61 C62 C63 112.1(10) . .
H62A C62 H62B 107.9 . .
C63 C62 H62A 109.2 . .
C63 C62 H62B 109.2 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C62' C63' 119(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C64 1.754(10) .
Cl2 C64 1.743(8) .
Cl3 C64 1.744(9) .
C64 H64 0.9800 .
Cl4 C65 1.726(11) .
Cl5 C65 1.703(9) .
Cl6 C65 1.756(10) .
C65 H65 0.9800 .
Cl7 C66 1.769(9) .
Cl8 C66 1.693(10) .
Cl9 C66 1.725(10) .
C66 H66 0.9800 .
Cl10 C67 1.772(10) .
Cl11 C67 1.758(10) .
Cl12 C67 1.706(10) .
C67 H67 0.9800 .
N1AA C16 1.353(7) .
N1AA C17 1.330(8) .
C1 C2 1.377(8) .
C1 C9 1.523(9) .
C1 C11 1.395(10) .
C2 C3 1.516(9) .
C2 C13 1.402(8) .
C3 C4 1.530(8) .
C3 C10 1.616(7) .
C3 C27 1.540(9) .
C4 C5 1.420(9) .
C4 C15 1.370(8) .
C5 C6 1.546(8) .
C5 C18 1.348(9) .
C6 C7 1.512(8) .
C6 C10 1.606(9) .
C6 C30 1.542(8) .
C7 C8 1.364(9) .
C7 C19 1.396(9) .
C8 C9 1.519(9) .
C8 C22 1.410(9) .
C9 C10 1.607(9) .
C9 C24 1.532(9) .
C10 C23 1.491(9) .
C11 H11 0.9300 .
C11 C12 1.372(10) .
C12 H12 0.9300 .
C12 C14 1.392(11) .
C13 H13 0.9300 .
C13 C14 1.345(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 C16 1.389(8) .
C16 C17 1.445(8) 3_787
C17 C16 1.445(8) 3_787
C17 C18 1.430(8) 3_787
C18 C17 1.430(8) 3_787
C18 H18 0.9300 .
C19 H19 0.9300 .
C19 C20 1.380(10) .
C20 H20 0.9300 .
C20 C21 1.385(11) .
C21 H21 0.9300 .
C21 C22 1.357(11) .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.529(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.485(14) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.527(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.522(12) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C31 1.537(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.506(12) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
N10 C51 1.361(7) .
N10 C52 1.308(8) .
C4AA C33 1.614(9) .
C4AA C36 1.608(9) .
C4AA C38 1.616(8) .
C4AA C57 1.523(9) .
C33 C34 1.538(8) .
C33 C40 1.516(8) .
C33 C54 1.541(9) .
C34 C35 1.384(10) .
C34 C41 1.379(8) .
C35 C36 1.535(9) .
C35 C44 1.393(9) .
C36 C49 1.533(9) .
C36 C58 1.538(10) .
C37 C38 1.536(9) .
C37 C48 1.402(9) .
C37 C49 1.382(9) .
C38 C39 1.497(9) .
C38 C61 1.549(8) .
C39 C40 1.434(8) .
C39 C50 1.368(8) .
C40 C53 1.353(9) .
C41 H41 0.9300 .
C41 C42 1.380(10) .
C42 H42 0.9300 .
C42 C43 1.385(12) .
C43 H43 0.9300 .
C43 C44 1.372(11) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C45 C46 1.379(11) .
C45 C49 1.376(9) .
C46 H46 0.9300 .
C46 C47 1.405(11) .
C47 H47 0.9300 .
C47 C48 1.366(10) .
C48 H48 0.9300 .
C50 H50 0.9300 .
C50 C51 1.420(8) .
C51 C52 1.452(8) 3_666
C52 C51 1.452(8) 3_666
C52 C53 1.452(8) 3_666
C53 C52 1.452(8) 3_666
C53 H53 0.9300 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 C55 1.515(10) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 C56 1.503(12) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 C59 1.501(11) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.466(12) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C61 C62 1.431(11) .
C61 C62' 1.38(3) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 C63 1.505(14) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C62' C63' 1.53(4) .
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_4
C1 C2 C3 C4 -111.2(6) .
C1 C2 C3 C10 0.9(7) .
C1 C2 C3 C27 127.7(6) .
C1 C2 C13 C14 0.5(10) .
C1 C9 C10 C3 4.3(6) .
C1 C9 C10 C6 115.7(5) .
C1 C9 C10 C23 -118.7(6) .
C1 C9 C24 C25 -166.9(7) .
C1 C11 C12 C14 -1.5(11) .
C2 C1 C9 C8 107.2(6) .
C2 C1 C9 C10 -4.1(7) .
C2 C1 C9 C24 -130.9(6) .
C2 C1 C11 C12 0.1(10) .
C2 C3 C4 C5 112.7(6) .
C2 C3 C4 C15 -67.7(8) .
C2 C3 C10 C6 -113.9(5) .
C2 C3 C10 C9 -3.3(6) .
C2 C3 C10 C23 119.9(6) .
C2 C3 C27 C28 164.2(6) .
C2 C13 C14 C12 -2.0(10) .
C3 C2 C13 C14 -179.1(6) .
C3 C4 C5 C6 -2.9(7) .
C3 C4 C5 C18 178.2(6) .
C3 C4 C15 C16 -179.8(6) .
C3 C27 C28 C29 169.5(7) .
C4 C3 C10 C6 2.2(6) .
C4 C3 C10 C9 112.8(5) .
C4 C3 C10 C23 -123.9(6) .
C4 C3 C27 C28 42.9(8) .
C4 C5 C6 C7 -107.8(6) .
C4 C5 C6 C10 4.2(7) .
C4 C5 C6 C30 131.0(6) .
C4 C5 C18 C17 2.6(9) 3_787
C4 C15 C16 N1AA -178.6(6) .
C4 C15 C16 C17 0.5(9) 3_787
C5 C4 C15 C16 -0.2(10) .
C5 C6 C7 C8 111.8(6) .
C5 C6 C7 C19 -67.4(7) .
C5 C6 C10 C3 -3.8(6) .
C5 C6 C10 C9 -114.5(5) .
C5 C6 C10 C23 121.0(6) .
C5 C6 C30 C31 163.8(6) .
C6 C5 C18 C17 -176.1(6) 3_787
C6 C7 C8 C9 0.9(7) .
C6 C7 C8 C22 -178.7(6) .
C6 C7 C19 C20 179.7(6) .
C6 C30 C31 C32 179.4(8) .
C7 C6 C10 C3 110.9(5) .
C7 C6 C10 C9 0.1(5) .
C7 C6 C10 C23 -124.3(5) .
C7 C6 C30 C31 44.3(8) .
C7 C8 C9 C1 -111.9(6) .
C7 C8 C9 C10 -0.7(7) .
C7 C8 C9 C24 128.1(6) .
C7 C8 C22 C21 -2.0(10) .
C7 C19 C20 C21 -0.3(10) .
C8 C7 C19 C20 0.5(9) .
C8 C9 C10 C3 -111.0(5) .
C8 C9 C10 C6 0.3(6) .
C8 C9 C10 C23 125.9(6) .
C8 C9 C24 C25 -45.8(10) .
C9 C1 C2 C3 2.1(7) .
C9 C1 C2 C13 -177.5(6) .
C9 C1 C11 C12 177.8(7) .
C9 C8 C22 C21 178.5(6) .
C9 C24 C25 C26 157.4(11) .
C10 C3 C4 C5 0.3(7) .
C10 C3 C4 C15 179.9(6) .
C10 C3 C27 C28 -76.3(8) .
C10 C6 C7 C8 -0.6(6) .
C10 C6 C7 C19 -179.8(5) .
C10 C6 C30 C31 -76.8(8) .
C10 C9 C24 C25 75.1(10) .
C11 C1 C2 C3 -179.9(6) .
C11 C1 C2 C13 0.5(9) .
C11 C1 C9 C8 -70.6(8) .
C11 C1 C9 C10 178.0(6) .
C11 C1 C9 C24 51.2(9) .
C11 C12 C14 C13 2.5(11) .
C13 C2 C3 C4 68.5(8) .
C13 C2 C3 C10 -179.5(6) .
C13 C2 C3 C27 -52.6(8) .
C15 C4 C5 C6 177.5(6) .
C15 C4 C5 C18 -1.4(9) .
C16 N1AA C17 C16 -0.9(9) 3_787
C16 N1AA C17 C18 179.8(5) 3_787
C17 N1AA C16 C15 180.0(6) .
C17 N1AA C16 C17 0.9(9) 3_787
C18 C5 C6 C7 71.0(8) .
C18 C5 C6 C10 -177.0(6) .
C18 C5 C6 C30 -50.2(8) .
C19 C7 C8 C9 -179.8(5) .
C19 C7 C8 C22 0.6(9) .
C19 C20 C21 C22 -1.2(12) .
C20 C21 C22 C8 2.4(11) .
C22 C8 C9 C1 67.7(8) .
C22 C8 C9 C10 178.8(6) .
C22 C8 C9 C24 -52.4(9) .
C24 C9 C10 C3 124.6(6) .
C24 C9 C10 C6 -124.1(6) .
C24 C9 C10 C23 1.5(9) .
C27 C3 C4 C5 -126.5(6) .
C27 C3 C4 C15 53.1(8) .
C27 C3 C10 C6 124.3(6) .
C27 C3 C10 C9 -125.1(6) .
C27 C3 C10 C23 -1.9(9) .
C30 C6 C7 C8 -129.0(5) .
C30 C6 C7 C19 51.8(8) .
C30 C6 C10 C3 -124.7(5) .
C30 C6 C10 C9 124.6(5) .
C30 C6 C10 C23 0.2(8) .
C4AA C33 C34 C35 2.3(6) .
C4AA C33 C34 C41 -179.2(6) .
C4AA C33 C40 C39 3.3(6) .
C4AA C33 C40 C53 -176.6(5) .
C4AA C33 C54 C55 -75.8(8) .
C4AA C36 C49 C37 -2.8(7) .
C4AA C36 C49 C45 -179.5(6) .
C4AA C36 C58 C59 76.5(10) .
C4AA C38 C39 C40 -1.3(6) .
C4AA C38 C39 C50 177.8(6) .
C4AA C38 C61 C62 -75.1(9) .
C4AA C38 C61 C62' 70(2) .
C33 C4AA C36 C35 0.1(6) .
C33 C4AA C36 C49 113.6(5) .
C33 C4AA C36 C58 -124.3(6) .
C33 C4AA C38 C37 -113.2(5) .
C33 C4AA C38 C39 3.2(6) .
C33 C4AA C38 C61 126.8(6) .
C33 C34 C35 C36 -2.4(8) .
C33 C34 C35 C44 178.8(6) .
C33 C34 C41 C42 -178.3(6) .
C33 C40 C53 C52 -178.6(5) 3_666
C33 C54 C55 C56 177.0(7) .
C34 C33 C40 C39 -107.6(5) .
C34 C33 C40 C53 72.5(7) .
C34 C33 C54 C55 43.0(8) .
C34 C35 C36 C4AA 1.4(7) .
C34 C35 C36 C49 -109.2(6) .
C34 C35 C36 C58 129.4(7) .
C34 C35 C44 C43 0.0(12) .
C34 C41 C42 C43 -0.4(11) .
C35 C34 C41 C42 0.1(10) .
C35 C36 C49 C37 106.8(6) .
C35 C36 C49 C45 -69.9(8) .
C35 C36 C58 C59 -43.2(10) .
C36 C4AA C33 C34 -1.3(6) .
C36 C4AA C33 C40 -116.4(5) .
C36 C4AA C33 C54 120.7(6) .
C36 C4AA C38 C37 0.0(6) .
C36 C4AA C38 C39 116.3(5) .
C36 C4AA C38 C61 -120.0(6) .
C36 C35 C44 C43 -178.7(7) .
C36 C58 C59 C60 165.9(10) .
C37 C38 C39 C40 109.9(6) .
C37 C38 C39 C50 -71.0(8) .
C37 C38 C61 C62 167.8(7) .
C37 C38 C61 C62' -47(2) .
C38 C4AA C33 C34 111.2(5) .
C38 C4AA C33 C40 -3.9(6) .
C38 C4AA C33 C54 -126.8(5) .
C38 C4AA C36 C35 -112.0(5) .
C38 C4AA C36 C49 1.6(6) .
C38 C4AA C36 C58 123.6(6) .
C38 C37 C48 C47 -178.8(6) .
C38 C37 C49 C36 3.1(7) .
C38 C37 C49 C45 180.0(5) .
C38 C39 C40 C33 -1.3(7) .
C38 C39 C40 C53 178.6(5) .
C38 C39 C50 C51 -179.6(5) .
C38 C61 C62 C63 -179.5(9) .
C38 C61 C62' C63' -169(3) .
C39 C38 C61 C62 45.6(9) .
C39 C38 C61 C62' -169(2) .
C39 C40 C53 C52 1.4(9) 3_666
C39 C50 C51 N10 180.0(6) .
C39 C50 C51 C52 0.9(8) 3_666
C40 C33 C34 C35 114.2(6) .
C40 C33 C34 C41 -67.3(8) .
C40 C33 C54 C55 163.7(6) .
C40 C39 C50 C51 -0.6(9) .
C41 C34 C35 C36 179.0(6) .
C41 C34 C35 C44 0.1(10) .
C41 C42 C43 C44 0.5(13) .
C42 C43 C44 C35 -0.3(13) .
C44 C35 C36 C4AA -179.9(7) .
C44 C35 C36 C49 69.5(9) .
C44 C35 C36 C58 -51.8(10) .
C45 C46 C47 C48 2.5(10) .
C46 C45 C49 C36 176.6(6) .
C46 C45 C49 C37 0.2(10) .
C46 C47 C48 C37 -2.5(10) .
C48 C37 C38 C4AA 178.3(6) .
C48 C37 C38 C39 66.2(7) .
C48 C37 C38 C61 -56.0(8) .
C48 C37 C49 C36 -177.1(5) .
C48 C37 C49 C45 -0.2(9) .
C49 C36 C58 C59 -164.0(8) .
C49 C37 C38 C4AA -1.8(6) .
C49 C37 C38 C39 -113.9(6) .
C49 C37 C38 C61 123.9(6) .
C49 C37 C48 C47 1.3(9) .
C49 C45 C46 C47 -1.4(10) .
C50 C39 C40 C33 179.5(5) .
C50 C39 C40 C53 -0.6(9) .
C51 N10 C52 C51 0.7(9) 3_666
C51 N10 C52 C53 -179.1(5) 3_666
C52 N10 C51 C50 -179.8(5) .
C52 N10 C51 C52 -0.7(8) 3_666
C54 C33 C34 C35 -125.0(6) .
C54 C33 C34 C41 53.5(8) .
C54 C33 C40 C39 131.5(5) .
C54 C33 C40 C53 -48.5(8) .
C57 C4AA C33 C34 -126.3(5) .
C57 C4AA C33 C40 118.6(5) .
C57 C4AA C33 C54 -4.3(8) .
C57 C4AA C36 C35 123.9(6) .
C57 C4AA C36 C49 -122.5(6) .
C57 C4AA C36 C58 -0.4(8) .
C57 C4AA C38 C37 124.8(6) .
C57 C4AA C38 C39 -118.8(6) .
C57 C4AA C38 C61 4.8(8) .
C58 C36 C49 C37 -130.3(6) .
C58 C36 C49 C45 53.1(9) .
C61 C38 C39 C40 -129.0(6) .
C61 C38 C39 C50 50.0(8) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.117 -0.022 0.915 11.1 0.0
2 0.117 0.522 0.415 11.1 0.0
3 0.356 0.567 0.275 7.3 0.3
4 0.356 0.933 0.775 7.3 0.3
5 0.387 0.010 0.310 12.7 0.0
6 0.387 0.490 0.810 12.7 0.0
7 0.613 -0.010 0.690 12.7 0.0
8 0.613 0.510 0.190 12.7 0.0
9 0.644 0.067 0.225 7.3 0.3
10 0.644 0.433 0.725 7.3 0.3
11 0.883 0.022 0.085 11.1 0.0
12 0.883 0.478 0.585 11.1 0.0
