#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:22:45 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135272.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_4135272
loop_
_publ_author_name
'Zhu, Huangtianzhi'
'Li, Qi'
'Shi, Bingbing'
'Xing, Hao'
'Sun, Yan'
'Lu, Shuai'
'Shangguan, Liqing'
'Li, Xiaopeng'
'Huang, Feihe'
'Stang, Peter J.'
_publ_section_title
;
 Formation of Planar Chiral Platinum Triangles via Pillar[5]arene for
 Circularly Polarized Luminescence.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17340
_journal_page_last               17345
_journal_paper_doi               10.1021/jacs.0c09598
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '1.5(C H Cl3), C65 H60 N2 O8, C5 H12'
_chemical_formula_sum            'C71.5 H73.5 Cl4.5 N2 O8'
_chemical_formula_weight         1248.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1923(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9642(2)
_cell_length_b                   26.3927(4)
_cell_length_c                   21.6924(3)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.86
_cell_measurement_theta_min      3.41
_cell_volume                     6849.72(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89724
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.919
_diffrn_reflns_theta_min         3.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1136 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.7983. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 9508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(5)
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1570
_refine_ls_number_reflns         25961
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0998P)²+4.4567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                22954
_reflns_number_total             25961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09598_si_001.cif
_cod_data_source_block           191025zhtz_0m
_cod_depositor_comments
'Adding full bibliography for 4135272--4135273.cif.'
_cod_original_formula_sum        'C71.50 H73.50 Cl4.50 N2 O8'
_cod_database_code               4135272
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.895
_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. Restrained distances
 C138-C134
 1.53 with sigma of 0.02
 C138-C134 = C135-C134 = C136-C135 = C137-C136
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C137 \\sim C136 \\sim C135 \\sim C134 \\sim C138: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B), C25(H25A,H25B), C34(H34A,H34B), C43(H43A,
 H43B), C76(H76A,H76B), C85(H85A,H85B), C90(H90A,H90B), C99(H99A,H99B),
 C108(H10G,H10H), C134(H13D,H13E), C135(H13F,H13G), C136(H13H,H13I), C139(H13P,
 H13Q), C140(H14D,H14E), C141(H14F,H14G)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C15(H15), C19(H19), C23(H23), C29(H29), C33(H33), C38(H38),
 C42(H42), C45(H45), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C58(H58), C59(H59), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C67(H67), C71(H71), C75(H75), C80(H80), C84(H84), C88(H88),
  C94(H94), C98(H98), C103(H103), C107(H107), C110(H110), C112(H112),
 C113(H113), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C123(H123), C124(H124), C127(H127), C128(H128), C129(H129),
 C130(H130), C131(H131), C132(H132)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C68(H68A,
 H68B,H68C), C73(H73A,H73B,H73C), C79(H79A,H79B,H79C), C83(H83A,H83B,H83C),
 C93(H93A,H93B,H93C), C97(H97A,H97B,H97C), C102(H10A,H10B,H10C), C106(H10D,H10E,
 H10F), C133(H13A,H13B,H13C), C137(H13J,H13K,H13L), C138(H13M,H13N,H13O),
 C142(H14H,H14I,H14J), C143(H14K,H14L,H14M)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Cl1 Cl -0.40084(16) -0.62007(7) -1.07383(9) 0.0676(5) Uani 1 1 d . . . . .
Cl2 Cl -0.52602(16) -0.71211(6) -1.09197(8) 0.0639(4) Uani 1 1 d . . . . .
Cl3 Cl -0.5628(2) -0.65141(9) -0.98293(11) 0.0889(6) Uani 1 1 d . . . . .
C1 C -0.4635(6) -0.6716(2) -1.0376(3) 0.0514(14) Uani 1 1 d . . . . .
H1 H -0.404000 -0.691049 -1.015449 0.062 Uiso 1 1 calc R . . . .
Cl4 Cl -0.87772(17) -0.38033(8) -1.32269(9) 0.0734(5) Uani 1 1 d . . . . .
Cl5 Cl -0.9539(3) -0.36767(9) -1.19870(11) 0.1124(10) Uani 1 1 d . . . . .
Cl6 Cl -1.1017(3) -0.35112(19) -1.3032(3) 0.193(2) Uani 1 1 d . . . . .
C2 C -0.9633(7) -0.3453(3) -1.2735(4) 0.081(2) Uani 1 1 d . . . . .
H2 H -0.940111 -0.308893 -1.274499 0.097 Uiso 1 1 calc R . . . .
Cl7 Cl -0.2455(5) -0.2440(2) -1.3770(2) 0.187(2) Uani 1 1 d . . . . .
Cl8 Cl -0.4631(5) -0.2773(2) -1.4169(3) 0.198(2) Uani 1 1 d . . . . .
Cl9 Cl -0.2691(5) -0.3218(2) -1.4689(3) 0.203(2) Uani 1 1 d . . . . .
C3 C -0.3331(13) -0.2931(6) -1.3998(8) 0.141(5) Uani 1 1 d . . . . .
H3 H -0.334672 -0.319143 -1.366244 0.170 Uiso 1 1 calc R . . . .
O1 O -0.4341(3) -0.31694(14) -0.81373(16) 0.0406(8) Uani 1 1 d . . . . .
O2 O -0.4803(3) -0.52267(15) -0.77226(19) 0.0471(9) Uani 1 1 d . . . . .
O3 O -0.1602(4) -0.41571(17) -0.6583(2) 0.0567(11) Uani 1 1 d . . . . .
O4 O -0.1198(3) -0.60506(14) -0.76594(17) 0.0428(8) Uani 1 1 d . . . . .
O5 O 0.1561(3) -0.40265(13) -0.99080(17) 0.0372(8) Uani 1 1 d . . . . .
O6 O -0.1830(3) -0.50220(14) -1.11583(16) 0.0369(8) Uani 1 1 d . . . . .
O7 O -0.2080(3) -0.31480(14) -1.02360(19) 0.0439(9) Uani 1 1 d . . . . .
O8 O -0.5377(3) -0.45931(13) -0.98778(18) 0.0402(8) Uani 1 1 d . . . . .
N1 N -0.2139(4) -0.75084(18) -1.1926(2) 0.0473(11) Uani 1 1 d . . . . .
N2 N 0.3510(7) -0.2614(2) -0.5657(3) 0.079(2) Uani 1 1 d . . . . .
C4 C -0.4455(4) -0.36907(19) -0.8043(2) 0.0347(11) Uani 1 1 d . . . . .
C5 C -0.4994(4) -0.3983(2) -0.8488(2) 0.0335(10) Uani 1 1 d . . . . .
C6 C -0.5104(4) -0.4499(2) -0.8384(2) 0.0359(11) Uani 1 1 d . . . . .
H6 H -0.547740 -0.470277 -0.868038 0.043 Uiso 1 1 calc R . . . .
C7 C -0.4678(4) -0.47221(19) -0.7852(2) 0.0351(10) Uani 1 1 d . . . . .
C8 C -0.5322(6) -0.5542(2) -0.8159(4) 0.0578(16) Uani 1 1 d . . . . .
H8A H -0.538885 -0.588491 -0.799066 0.087 Uiso 1 1 calc GR . . . .
H8B H -0.487130 -0.555080 -0.853517 0.087 Uiso 1 1 calc GR . . . .
H8C H -0.606732 -0.540934 -0.825542 0.087 Uiso 1 1 calc GR . . . .
C9 C -0.4100(4) -0.4432(2) -0.7419(2) 0.0351(11) Uani 1 1 d . . . . .
C10 C -0.4015(4) -0.3916(2) -0.7515(2) 0.0379(11) Uani 1 1 d . . . . .
H10 H -0.364870 -0.371131 -0.721623 0.046 Uiso 1 1 calc R . . . .
C11 C -0.3580(5) -0.4670(2) -0.6845(2) 0.0413(12) Uani 1 1 d . . . . .
H11A H -0.350627 -0.440843 -0.652005 0.050 Uiso 1 1 calc R . . . .
H11B H -0.407961 -0.493901 -0.668887 0.050 Uiso 1 1 calc R . . . .
C12 C -0.2439(4) -0.4894(2) -0.6978(2) 0.0349(11) Uani 1 1 d . . . . .
C13 C -0.1473(5) -0.4630(2) -0.6854(2) 0.0376(11) Uani 1 1 d . . . . .
C14 C -0.0606(7) -0.3904(3) -0.6390(5) 0.082(3) Uani 1 1 d . . . . .
H14A H -0.024732 -0.409853 -0.605947 0.124 Uiso 1 1 calc GR . . . .
H14B H -0.079403 -0.356498 -0.623920 0.124 Uiso 1 1 calc GR . . . .
H14C H -0.009350 -0.387564 -0.674001 0.124 Uiso 1 1 calc GR . . . .
C15 C -0.0439(4) -0.4840(2) -0.6986(2) 0.0352(11) Uani 1 1 d . . . . .
H15 H 0.021896 -0.465396 -0.688852 0.042 Uiso 1 1 calc R . . . .
C16 C -0.0339(4) -0.53185(19) -0.7258(2) 0.0321(10) Uani 1 1 d . . . . .
C17 C -0.1323(4) -0.55817(19) -0.7393(2) 0.0338(10) Uani 1 1 d . . . . .
C18 C -0.2175(6) -0.6348(3) -0.7754(3) 0.0571(16) Uani 1 1 d . . . . .
H18A H -0.254023 -0.640938 -0.735663 0.086 Uiso 1 1 calc GR . . . .
H18B H -0.196888 -0.667264 -0.794070 0.086 Uiso 1 1 calc GR . . . .
H18C H -0.269065 -0.616705 -0.802806 0.086 Uiso 1 1 calc GR . . . .
C19 C -0.2366(5) -0.5376(2) -0.7249(2) 0.0382(11) Uani 1 1 d . . . . .
H19 H -0.302690 -0.556265 -0.733492 0.046 Uiso 1 1 calc R . . . .
C20 C 0.0792(4) -0.5536(2) -0.7404(2) 0.0322(10) Uani 1 1 d . . . . .
H20A H 0.077236 -0.590748 -0.734073 0.039 Uiso 1 1 calc R . . . .
H20B H 0.135036 -0.539308 -0.711441 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1159(4) -0.54254(18) -0.8063(2) 0.0305(10) Uani 1 1 d . . . . .
C22 C 0.1728(4) -0.49791(19) -0.8239(2) 0.0297(9) Uani 1 1 d . . . . .
C23 C 0.1923(4) -0.48971(18) -0.8866(2) 0.0289(9) Uani 1 1 d . . . . .
H23 H 0.230127 -0.459572 -0.898276 0.035 Uiso 1 1 calc R . . . .
C24 C 0.1598(4) -0.52300(18) -0.93263(19) 0.0278(9) Uani 1 1 d . . . . .
C25 C 0.1781(4) -0.50684(18) -0.99967(19) 0.0274(9) Uani 1 1 d . . . . .
H25A H 0.244806 -0.484681 -1.001657 0.033 Uiso 1 1 calc R . . . .
H25B H 0.193572 -0.537339 -1.024804 0.033 Uiso 1 1 calc R . . . .
C26 C 0.0783(4) -0.47868(17) -1.02753(19) 0.0259(9) Uani 1 1 d . . . . .
C27 C 0.0707(4) -0.42635(18) -1.0219(2) 0.0274(9) Uani 1 1 d . . . . .
C28 C 0.1551(7) -0.3492(3) -0.9893(4) 0.077(3) Uani 1 1 d . . . . .
H28A H 0.219406 -0.337039 -0.965460 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.085863 -0.337484 -0.969890 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.159181 -0.336010 -1.031433 0.115 Uiso 1 1 calc GR . . . .
C29 C -0.0199(4) -0.40025(19) -1.0469(2) 0.0303(9) Uani 1 1 d . . . . .
H29 H -0.024024 -0.364456 -1.042865 0.036 Uiso 1 1 calc R . . . .
C30 C -0.1052(4) -0.42643(18) -1.07805(19) 0.0267(9) Uani 1 1 d . . . . .
C31 C -0.0965(4) -0.47843(18) -1.08417(19) 0.0281(9) Uani 1 1 d . . . . .
C32 C -0.1745(5) -0.5547(2) -1.1248(2) 0.0393(11) Uani 1 1 d . . . . .
H32A H -0.159960 -0.571333 -1.085195 0.059 Uiso 1 1 calc GR . . . .
H32B H -0.112990 -0.561888 -1.153222 0.059 Uiso 1 1 calc GR . . . .
H32C H -0.244614 -0.567557 -1.142287 0.059 Uiso 1 1 calc GR . . . .
C33 C -0.0046(4) -0.50431(18) -1.05895(19) 0.0281(9) Uani 1 1 d . . . . .
H33 H 0.000588 -0.540022 -1.063608 0.034 Uiso 1 1 calc R . . . .
C34 C -0.2060(4) -0.3978(2) -1.1026(2) 0.0335(10) Uani 1 1 d . . . . .
H34A H -0.181956 -0.364044 -1.117588 0.040 Uiso 1 1 calc R . . . .
H34B H -0.238444 -0.416493 -1.137955 0.040 Uiso 1 1 calc R . . . .
C35 C -0.2938(4) -0.39121(18) -1.0534(2) 0.0288(9) Uani 1 1 d . . . . .
C36 C -0.2928(4) -0.34947(18) -1.0139(2) 0.0312(10) Uani 1 1 d . . . . .
C37 C -0.2062(7) -0.2714(3) -0.9860(4) 0.076(2) Uani 1 1 d . . . . .
H37A H -0.196793 -0.281507 -0.942793 0.115 Uiso 1 1 calc GR . . . .
H37B H -0.276723 -0.252853 -0.990730 0.115 Uiso 1 1 calc GR . . . .
H37C H -0.143891 -0.249496 -0.998142 0.115 Uiso 1 1 calc GR . . . .
C38 C -0.3729(4) -0.34487(18) -0.9686(2) 0.0309(10) Uani 1 1 d . . . . .
H38 H -0.371059 -0.316157 -0.942203 0.037 Uiso 1 1 calc R . . . .
C39 C -0.4565(4) -0.38107(18) -0.9604(2) 0.0280(9) Uani 1 1 d . . . . .
C40 C -0.4545(4) -0.42348(18) -0.9985(2) 0.0312(10) Uani 1 1 d . . . . .
C41 C -0.5199(5) -0.5084(2) -1.0130(3) 0.0465(13) Uani 1 1 d . . . . .
H41A H -0.572253 -0.532442 -0.994234 0.070 Uiso 1 1 calc GR . . . .
H41B H -0.443047 -0.519246 -1.004320 0.070 Uiso 1 1 calc GR . . . .
H41C H -0.532105 -0.507460 -1.057629 0.070 Uiso 1 1 calc GR . . . .
C42 C -0.3766(4) -0.42778(17) -1.0452(2) 0.0280(9) Uani 1 1 d . . . . .
H42 H -0.379597 -0.456106 -1.072229 0.034 Uiso 1 1 calc R . . . .
C43 C -0.5413(4) -0.3757(2) -0.9089(2) 0.0347(10) Uani 1 1 d . . . . .
H43A H -0.611617 -0.392770 -0.921160 0.042 Uiso 1 1 calc R . . . .
H43B H -0.558070 -0.339292 -0.902605 0.042 Uiso 1 1 calc R . . . .
C44 C 0.1051(4) -0.56766(18) -0.9154(2) 0.0292(9) Uani 1 1 d . . . . .
C45 C 0.0863(4) -0.57635(19) -0.8524(2) 0.0317(10) Uani 1 1 d . . . . .
H45 H 0.051266 -0.607180 -0.840683 0.038 Uiso 1 1 calc R . . . .
C46 C 0.0582(4) -0.60503(18) -0.9604(2) 0.0299(9) Uani 1 1 d . . . . .
C47 C -0.0537(4) -0.61942(19) -0.9546(2) 0.0324(10) Uani 1 1 d . . . . .
H47 H -0.095840 -0.607402 -0.920560 0.039 Uiso 1 1 calc R . . . .
C48 C -0.1042(4) -0.65092(19) -0.9975(2) 0.0333(10) Uani 1 1 d . . . . .
H48 H -0.179969 -0.660714 -0.992166 0.040 Uiso 1 1 calc R . . . .
C49 C -0.0456(4) -0.66818(17) -1.0480(2) 0.0300(10) Uani 1 1 d . . . . .
C50 C -0.1026(4) -0.69773(17) -1.0973(2) 0.0311(10) Uani 1 1 d . . . . .
C51 C -0.0757(5) -0.6909(2) -1.1589(2) 0.0399(12) Uani 1 1 d . . . . .
H51 H -0.018038 -0.668047 -1.170162 0.048 Uiso 1 1 calc R . . . .
C52 C -0.1324(5) -0.7173(2) -1.2035(2) 0.0477(14) Uani 1 1 d . . . . .
H52 H -0.112473 -0.711285 -1.245186 0.057 Uiso 1 1 calc R . . . .
C53 C -0.2380(5) -0.7569(2) -1.1328(3) 0.0461(13) Uani 1 1 d . . . . .
H53 H -0.295567 -0.780279 -1.122653 0.055 Uiso 1 1 calc R . . . .
C54 C -0.1866(5) -0.73232(19) -1.0852(2) 0.0379(11) Uani 1 1 d . . . . .
H54 H -0.208426 -0.738908 -1.043946 0.046 Uiso 1 1 calc R . . . .
C55 C 0.0687(4) -0.65686(18) -1.0524(2) 0.0307(10) Uani 1 1 d . . . . .
H55 H 0.112017 -0.670557 -1.085033 0.037 Uiso 1 1 calc R . . . .
C56 C 0.1182(4) -0.62546(17) -1.0087(2) 0.0305(9) Uani 1 1 d . . . . .
H56 H 0.195526 -0.617828 -1.012132 0.037 Uiso 1 1 calc R . . . .
C57 C 0.2081(4) -0.45815(19) -0.7791(2) 0.0321(10) Uani 1 1 d . . . . .
C58 C 0.2733(4) -0.4685(2) -0.7271(2) 0.0323(10) Uani 1 1 d . . . . .
H58 H 0.297305 -0.502255 -0.719354 0.039 Uiso 1 1 calc R . . . .
C59 C 0.3035(4) -0.4304(2) -0.6867(2) 0.0345(10) Uani 1 1 d . . . . .
H59 H 0.347692 -0.438505 -0.651595 0.041 Uiso 1 1 calc R . . . .
C60 C 0.2704(5) -0.3800(2) -0.6963(2) 0.0373(11) Uani 1 1 d . . . . .
C61 C 0.2997(6) -0.3398(2) -0.6521(2) 0.0489(14) Uani 1 1 d . . . . .
C62 C 0.3997(6) -0.3396(3) -0.6187(3) 0.0553(16) Uani 1 1 d . . . . .
H62 H 0.453425 -0.365717 -0.623900 0.066 Uiso 1 1 calc R . . . .
C63 C 0.4183(7) -0.2998(3) -0.5775(3) 0.073(2) Uani 1 1 d . . . . .
H63 H 0.487119 -0.300475 -0.555557 0.087 Uiso 1 1 calc R . . . .
C64 C 0.2552(9) -0.2620(3) -0.5985(4) 0.081(3) Uani 1 1 d . . . . .
H64 H 0.204261 -0.234792 -0.592892 0.098 Uiso 1 1 calc R . . . .
C65 C 0.2261(7) -0.2999(2) -0.6399(3) 0.0624(18) Uani 1 1 d . . . . .
H65 H 0.155653 -0.298683 -0.660137 0.075 Uiso 1 1 calc R . . . .
C66 C 0.2085(5) -0.3696(2) -0.7491(2) 0.0416(12) Uani 1 1 d . . . . .
H66 H 0.186327 -0.335750 -0.757742 0.050 Uiso 1 1 calc R . . . .
C67 C 0.1791(5) -0.4079(2) -0.7891(2) 0.0377(11) Uani 1 1 d . . . . .
H67 H 0.137229 -0.399604 -0.825037 0.045 Uiso 1 1 calc R . . . .
C68 C -0.4979(6) -0.2872(2) -0.7711(3) 0.0503(14) Uani 1 1 d . . . . .
H68A H -0.474174 -0.295064 -0.728898 0.075 Uiso 1 1 calc GR . . . .
H68B H -0.577492 -0.295149 -0.775946 0.075 Uiso 1 1 calc GR . . . .
H68C H -0.485706 -0.251142 -0.779381 0.075 Uiso 1 1 calc GR . . . .
O9 O -1.0509(3) -0.53983(14) -1.27510(18) 0.0421(8) Uani 1 1 d . . . . .
O10 O -0.7569(3) -0.69701(16) -1.2293(2) 0.0562(11) Uani 1 1 d . . . . .
O11 O -0.7006(3) -0.50401(16) -1.14427(17) 0.0462(9) Uani 1 1 d . . . . .
O12 O -0.3681(3) -0.60434(14) -1.27213(18) 0.0429(9) Uani 1 1 d . . . . .
O13 O -0.6406(3) -0.40096(16) -1.48702(17) 0.0447(9) Uani 1 1 d . . . . .
O14 O -0.6715(4) -0.58836(18) -1.5998(2) 0.0622(12) Uani 1 1 d . . . . .
O15 O -1.0012(3) -0.48188(17) -1.4896(2) 0.0528(11) Uani 1 1 d . . . . .
O16 O -0.9662(4) -0.68583(17) -1.4367(2) 0.0577(11) Uani 1 1 d . . . . .
N3 N -0.1298(8) -0.7425(2) -1.6787(3) 0.095(3) Uani 1 1 d . . . . .
N4 N -0.6730(4) -0.24505(18) -1.05518(19) 0.0430(11) Uani 1 1 d . . . . .
C69 C -0.9753(4) -0.5784(2) -1.2633(2) 0.0323(10) Uani 1 1 d . . . . .
C70 C -0.9863(4) -0.6217(2) -1.2984(2) 0.0349(10) Uani 1 1 d . . . . .
C71 C -0.9126(4) -0.6619(2) -1.2872(2) 0.0363(11) Uani 1 1 d . . . . .
H71 H -0.918733 -0.692211 -1.310515 0.044 Uiso 1 1 calc R . . . .
C72 C -0.8303(4) -0.6574(2) -1.2419(2) 0.0376(11) Uani 1 1 d . . . . .
C73 C -0.7834(7) -0.7464(3) -1.2523(6) 0.100(4) Uani 1 1 d . . . . .
H73A H -0.733010 -0.771397 -1.233544 0.150 Uiso 1 1 calc GR . . . .
H73B H -0.774426 -0.746944 -1.297148 0.150 Uiso 1 1 calc GR . . . .
H73C H -0.860832 -0.754792 -1.241807 0.150 Uiso 1 1 calc GR . . . .
C74 C -0.8186(4) -0.6144(2) -1.2077(2) 0.0358(11) Uani 1 1 d . . . . .
C75 C -0.8930(4) -0.5740(2) -1.2185(2) 0.0342(10) Uani 1 1 d . . . . .
H75 H -0.886672 -0.543672 -1.195172 0.041 Uiso 1 1 calc R . . . .
C76 C -0.7275(4) -0.6082(2) -1.1596(2) 0.0392(12) Uani 1 1 d . . . . .
H76A H -0.703380 -0.642032 -1.145078 0.047 Uiso 1 1 calc R . . . .
H76B H -0.757935 -0.589515 -1.123764 0.047 Uiso 1 1 calc R . . . .
C77 C -0.6270(4) -0.5797(2) -1.1848(2) 0.0349(11) Uani 1 1 d . . . . .
C78 C -0.6155(4) -0.5272(2) -1.1769(2) 0.0350(11) Uani 1 1 d . . . . .
C79 C -0.6977(6) -0.4497(3) -1.1409(3) 0.0626(19) Uani 1 1 d . . . . .
H79A H -0.762872 -0.437552 -1.117994 0.094 Uiso 1 1 calc GR . . . .
H79B H -0.699085 -0.435542 -1.182675 0.094 Uiso 1 1 calc GR . . . .
H79C H -0.629196 -0.438920 -1.119777 0.094 Uiso 1 1 calc GR . . . .
C80 C -0.5230(4) -0.5018(2) -1.1996(2) 0.0327(10) Uani 1 1 d . . . . .
H80 H -0.516294 -0.466312 -1.193491 0.039 Uiso 1 1 calc R . . . .
C81 C -0.4395(4) -0.52794(18) -1.23138(19) 0.0266(9) Uani 1 1 d . . . . .
C82 C -0.4517(4) -0.5801(2) -1.2400(2) 0.0337(10) Uani 1 1 d . . . . .
C83 C -0.3728(7) -0.6575(2) -1.2788(4) 0.073(2) Uani 1 1 d . . . . .
H83A H -0.381010 -0.673250 -1.238175 0.109 Uiso 1 1 calc GR . . . .
H83B H -0.303720 -0.669557 -1.298076 0.109 Uiso 1 1 calc GR . . . .
H83C H -0.436797 -0.666588 -1.304838 0.109 Uiso 1 1 calc GR . . . .
C84 C -0.5453(4) -0.6053(2) -1.2160(2) 0.0362(11) Uani 1 1 d . . . . .
H84 H -0.552155 -0.640877 -1.221665 0.043 Uiso 1 1 calc R . . . .
C85 C -0.3396(4) -0.49971(19) -1.25699(18) 0.0273(9) Uani 1 1 d . . . . .
H85A H -0.273241 -0.522081 -1.255301 0.033 Uiso 1 1 calc R . . . .
H85B H -0.324185 -0.469814 -1.230752 0.033 Uiso 1 1 calc R . . . .
C86 C -0.3577(4) -0.48225(17) -1.32322(18) 0.0253(9) Uani 1 1 d . . . . .
C87 C -0.4115(4) -0.43729(18) -1.33990(19) 0.0269(9) Uani 1 1 d . . . . .
C88 C -0.4334(4) -0.42773(18) -1.4028(2) 0.0281(9) Uani 1 1 d . . . . .
H88 H -0.470251 -0.397164 -1.413932 0.034 Uiso 1 1 calc R . . . .
C89 C -0.4030(4) -0.46145(17) -1.44897(18) 0.0250(9) Uani 1 1 d . . . . .
C90 C -0.4401(4) -0.44931(19) -1.51456(19) 0.0308(10) Uani 1 1 d . . . . .
H90A H -0.383763 -0.462457 -1.543780 0.037 Uiso 1 1 calc R . . . .
H90B H -0.443884 -0.412073 -1.519710 0.037 Uiso 1 1 calc R . . . .
C91 C -0.5538(4) -0.4722(2) -1.53027(19) 0.0341(10) Uani 1 1 d . . . . .
C92 C -0.6519(4) -0.4471(2) -1.5159(2) 0.0368(11) Uani 1 1 d . . . . .
C93 C -0.7408(6) -0.3718(3) -1.4776(3) 0.0619(17) Uani 1 1 d . . . . .
H93A H -0.789326 -0.389392 -1.448315 0.093 Uiso 1 1 calc GR . . . .
H93B H -0.780196 -0.367731 -1.517020 0.093 Uiso 1 1 calc GR . . . .
H93C H -0.721096 -0.338349 -1.461213 0.093 Uiso 1 1 calc GR . . . .
C94 C -0.7542(5) -0.4699(2) -1.5308(2) 0.0431(13) Uani 1 1 d . . . . .
H94 H -0.821376 -0.452426 -1.521367 0.052 Uiso 1 1 calc R . . . .
C95 C -0.7612(5) -0.5162(2) -1.5582(2) 0.0418(13) Uani 1 1 d . . . . .
C96 C -0.6629(5) -0.5412(2) -1.5723(2) 0.0428(13) Uani 1 1 d . . . . .
C97 C -0.5739(8) -0.6129(4) -1.6181(6) 0.101(3) Uani 1 1 d . . . . .
H97A H -0.535924 -0.626926 -1.581765 0.151 Uiso 1 1 calc GR . . . .
H97B H -0.524421 -0.588678 -1.638636 0.151 Uiso 1 1 calc GR . . . .
H97C H -0.592650 -0.640429 -1.646630 0.151 Uiso 1 1 calc GR . . . .
C98 C -0.5601(4) -0.5191(2) -1.5583(2) 0.0361(11) Uani 1 1 d . . . . .
H98 H -0.493158 -0.536589 -1.568290 0.043 Uiso 1 1 calc R . . . .
C99 C -0.8748(5) -0.5396(3) -1.5719(3) 0.0543(16) Uani 1 1 d . . . . .
H99A H -0.924724 -0.513199 -1.589075 0.065 Uiso 1 1 calc R . . . .
H99B H -0.865846 -0.566260 -1.603665 0.065 Uiso 1 1 calc R . . . .
C100 C -0.9290(4) -0.5626(3) -1.5155(2) 0.0456(14) Uani 1 1 d . . . . .
C101 C -0.9901(4) -0.5317(2) -1.4743(2) 0.0432(13) Uani 1 1 d . . . . .
C102 C -1.0487(6) -0.4493(3) -1.4458(4) 0.0638(18) Uani 1 1 d . . . . .
H10A H -1.004488 -0.450484 -1.407736 0.096 Uiso 1 1 calc GR . . . .
H10B H -1.125429 -0.460135 -1.437207 0.096 Uiso 1 1 calc GR . . . .
H10C H -1.049326 -0.414661 -1.461961 0.096 Uiso 1 1 calc GR . . . .
C103 C -1.0373(4) -0.5530(2) -1.4212(2) 0.0391(12) Uani 1 1 d . . . . .
H103 H -1.075934 -0.531737 -1.393046 0.047 Uiso 1 1 calc R . . . .
C104 C -1.0285(4) -0.6047(2) -1.4091(2) 0.0377(11) Uani 1 1 d . . . . .
C105 C -0.9716(5) -0.6352(2) -1.4506(2) 0.0430(12) Uani 1 1 d . . . . .
C106 C -0.9299(9) -0.7189(3) -1.4825(4) 0.082(2) Uani 1 1 d . . . . .
H10D H -0.850248 -0.726089 -1.476560 0.123 Uiso 1 1 calc GR . . . .
H10E H -0.941586 -0.703396 -1.523016 0.123 Uiso 1 1 calc GR . . . .
H10F H -0.972457 -0.750597 -1.480007 0.123 Uiso 1 1 calc GR . . . .
C107 C -0.9228(5) -0.6140(3) -1.5034(2) 0.0447(13) Uani 1 1 d . . . . .
H107 H -0.884518 -0.635405 -1.531515 0.054 Uiso 1 1 calc R . . . .
C108 C -1.0735(4) -0.6262(2) -1.3495(2) 0.0392(11) Uani 1 1 d . . . . .
H10G H -1.093596 -0.662220 -1.355529 0.047 Uiso 1 1 calc R . . . .
H10H H -1.141915 -0.607552 -1.337532 0.047 Uiso 1 1 calc R . . . .
C109 C -0.3481(4) -0.50620(18) -1.43259(19) 0.0265(9) Uani 1 1 d . . . . .
C110 C -0.3267(4) -0.51528(17) -1.36997(19) 0.0267(9) Uani 1 1 d . . . . .
H110 H -0.288936 -0.545643 -1.358941 0.032 Uiso 1 1 calc R . . . .
C111 C -0.3115(4) -0.54578(18) -1.4771(2) 0.0282(9) Uani 1 1 d . . . . .
C112 C -0.2459(4) -0.53511(18) -1.52871(19) 0.0289(9) Uani 1 1 d . . . . .
H112 H -0.226655 -0.500984 -1.537693 0.035 Uiso 1 1 calc R . . . .
C113 C -0.2084(4) -0.57364(18) -1.5670(2) 0.0299(10) Uani 1 1 d . . . . .
H113 H -0.163688 -0.565602 -1.601785 0.036 Uiso 1 1 calc R . . . .
C114 C -0.2358(4) -0.62421(19) -1.5548(2) 0.0342(10) Uani 1 1 d . . . . .
C115 C -0.1972(6) -0.6650(2) -1.5969(2) 0.0455(13) Uani 1 1 d . . . . .
C116 C -0.0997(5) -0.6620(2) -1.6297(2) 0.0466(14) Uani 1 1 d . . . . .
H116 H -0.053791 -0.632855 -1.625661 0.056 Uiso 1 1 calc R . . . .
C117 C -0.0674(7) -0.7003(3) -1.6680(3) 0.067(2) Uani 1 1 d . . . . .
H117 H 0.002452 -0.697245 -1.688439 0.080 Uiso 1 1 calc R . . . .
C118 C -0.2252(11) -0.7453(3) -1.6463(5) 0.107(4) Uani 1 1 d . . . . .
H118 H -0.271095 -0.774289 -1.652222 0.129 Uiso 1 1 calc R . . . .
C119 C -0.2614(10) -0.7089(3) -1.6049(4) 0.092(3) Uani 1 1 d . . . . .
H119 H -0.328518 -0.713681 -1.582368 0.110 Uiso 1 1 calc R . . . .
C120 C -0.3004(5) -0.63517(19) -1.5025(2) 0.0387(11) Uani 1 1 d . . . . .
H120 H -0.318503 -0.669327 -1.493017 0.046 Uiso 1 1 calc R . . . .
C121 C -0.3376(4) -0.59681(19) -1.4651(2) 0.0327(10) Uani 1 1 d . . . . .
H121 H -0.381978 -0.604916 -1.430255 0.039 Uiso 1 1 calc R . . . .
C122 C -0.4528(4) -0.39958(17) -1.29424(19) 0.0277(9) Uani 1 1 d . . . . .
C123 C -0.3847(4) -0.37895(18) -1.2481(2) 0.0307(9) Uani 1 1 d . . . . .
H123 H -0.307348 -0.387060 -1.247486 0.037 Uiso 1 1 calc R . . . .
C124 C -0.4272(4) -0.34709(19) -1.2034(2) 0.0342(10) Uani 1 1 d . . . . .
H124 H -0.379357 -0.334219 -1.172101 0.041 Uiso 1 1 calc R . . . .
C125 C -0.5403(4) -0.33367(18) -1.2042(2) 0.0298(10) Uani 1 1 d . . . . .
C126 C -0.5881(4) -0.30295(18) -1.1532(2) 0.0331(10) Uani 1 1 d . . . . .
C127 C -0.5498(4) -0.30930(19) -1.0931(2) 0.0351(11) Uani 1 1 d . . . . .
H127 H -0.494092 -0.333843 -1.083938 0.042 Uiso 1 1 calc R . . . .
C128 C -0.5939(5) -0.2795(2) -1.0468(2) 0.0428(12) Uani 1 1 d . . . . .
H128 H -0.565462 -0.283977 -1.006212 0.051 Uiso 1 1 calc R . . . .
C129 C -0.7116(6) -0.2400(2) -1.1125(2) 0.0502(15) Uani 1 1 d . . . . .
H129 H -0.770134 -0.216346 -1.119500 0.060 Uiso 1 1 calc R . . . .
C130 C -0.6716(5) -0.2673(2) -1.1629(2) 0.0452(14) Uani 1 1 d . . . . .
H130 H -0.700945 -0.261558 -1.203008 0.054 Uiso 1 1 calc R . . . .
C131 C -0.6074(4) -0.35190(19) -1.2519(2) 0.0327(10) Uani 1 1 d . . . . .
H131 H -0.683737 -0.342079 -1.254095 0.039 Uiso 1 1 calc R . . . .
C132 C -0.5643(4) -0.3840(2) -1.2959(2) 0.0332(10) Uani 1 1 d . . . . .
H132 H -0.611593 -0.395851 -1.328078 0.040 Uiso 1 1 calc R . . . .
C133 C -1.0269(5) -0.4918(2) -1.2535(3) 0.0483(13) Uani 1 1 d . . . . .
H13A H -1.030600 -0.491656 -1.208391 0.072 Uiso 1 1 calc GR . . . .
H13B H -1.081327 -0.467702 -1.270214 0.072 Uiso 1 1 calc GR . . . .
H13C H -0.951542 -0.482113 -1.266610 0.072 Uiso 1 1 calc GR . . . .
C134 C -0.6602(15) -0.6506(7) -1.4027(10) 0.188(6) Uani 1 1 d D U . . .
H13D H -0.696788 -0.662705 -1.364605 0.226 Uiso 1 1 calc R . . . .
H13E H -0.721035 -0.648117 -1.433643 0.226 Uiso 1 1 calc R . . . .
C135 C -0.6348(13) -0.5970(7) -1.3886(8) 0.168(5) Uani 1 1 d D U . . .
H13F H -0.580060 -0.597668 -1.354304 0.201 Uiso 1 1 calc R . . . .
H13G H -0.594205 -0.583782 -1.424933 0.201 Uiso 1 1 calc R . . . .
C136 C -0.7156(13) -0.5587(6) -1.3727(8) 0.164(5) Uani 1 1 d D U . . .
H13H H -0.755989 -0.573776 -1.337399 0.197 Uiso 1 1 calc R . . . .
H13I H -0.769291 -0.559664 -1.407531 0.197 Uiso 1 1 calc R . . . .
C137 C -0.7092(11) -0.5041(4) -1.3568(4) 0.114(4) Uani 1 1 d D U . . .
H13J H -0.709670 -0.483926 -1.394700 0.171 Uiso 1 1 calc GR . . . .
H13K H -0.640120 -0.497558 -1.333777 0.171 Uiso 1 1 calc GR . . . .
H13L H -0.773664 -0.494859 -1.331416 0.171 Uiso 1 1 calc GR . . . .
C138 C -0.597(2) -0.6950(10) -1.4233(15) 0.268(11) Uani 1 1 d D U . . .
H13M H -0.624961 -0.725404 -1.402696 0.401 Uiso 1 1 calc GR . . . .
H13N H -0.517386 -0.690412 -1.412975 0.401 Uiso 1 1 calc GR . . . .
H13O H -0.604760 -0.698858 -1.468044 0.401 Uiso 1 1 calc GR . . . .
C139 C -0.1019(7) -0.4000(5) -0.8783(4) 0.098(3) Uani 1 1 d . . . . .
H13P H -0.115490 -0.386111 -0.920001 0.117 Uiso 1 1 calc R . . . .
H13Q H -0.024974 -0.413862 -0.877847 0.117 Uiso 1 1 calc R . . . .
C140 C -0.1780(7) -0.4415(3) -0.8690(4) 0.072(2) Uani 1 1 d . . . . .
H14D H -0.254857 -0.427558 -0.869206 0.086 Uiso 1 1 calc R . . . .
H14E H -0.164146 -0.455426 -0.827340 0.086 Uiso 1 1 calc R . . . .
C141 C -0.1752(8) -0.4838(5) -0.9128(4) 0.105(4) Uani 1 1 d . . . . .
H14F H -0.181967 -0.469670 -0.954886 0.126 Uiso 1 1 calc R . . . .
H14G H -0.100796 -0.500029 -0.909661 0.126 Uiso 1 1 calc R . . . .
C142 C -0.2564(9) -0.5216(4) -0.9061(5) 0.100(3) Uani 1 1 d . . . . .
H14H H -0.256227 -0.533803 -0.863422 0.150 Uiso 1 1 calc GR . . . .
H14I H -0.239726 -0.549728 -0.933991 0.150 Uiso 1 1 calc GR . . . .
H14J H -0.330132 -0.507571 -0.916117 0.150 Uiso 1 1 calc GR . . . .
C143 C -0.1058(9) -0.3572(5) -0.8338(5) 0.107(3) Uani 1 1 d . . . . .
H14K H -0.065134 -0.366536 -0.796218 0.160 Uiso 1 1 calc GR . . . .
H14L H -0.183768 -0.349678 -0.823654 0.160 Uiso 1 1 calc GR . . . .
H14M H -0.071065 -0.327272 -0.852352 0.160 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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
_geom_angle_publ_flag
Cl1 C1 Cl2 110.9(3) . . ?
Cl1 C1 Cl3 111.1(4) . . ?
Cl2 C1 Cl3 110.4(4) . . ?
Cl4 C2 Cl6 106.2(6) . . ?
Cl5 C2 Cl4 110.9(5) . . ?
Cl5 C2 Cl6 111.6(5) . . ?
Cl7 C3 Cl9 106.6(8) . . ?
Cl8 C3 Cl7 116.2(10) . . ?
Cl8 C3 Cl9 108.3(10) . . ?
C4 O1 C68 113.0(4) . . ?
C7 O2 C8 119.1(5) . . ?
C13 O3 C14 116.8(5) . . ?
C17 O4 C18 117.8(4) . . ?
C27 O5 C28 117.4(4) . . ?
C31 O6 C32 117.4(4) . . ?
C36 O7 C37 117.4(4) . . ?
C40 O8 C41 116.5(4) . . ?
C52 N1 C53 114.2(5) . . ?
C63 N2 C64 114.0(6) . . ?
C5 C4 O1 119.3(4) . . ?
C5 C4 C10 120.4(5) . . ?
C10 C4 O1 120.2(5) . . ?
C4 C5 C43 121.9(5) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C43 119.7(5) . . ?
C5 C6 C7 121.1(5) . . ?
O2 C7 C6 122.8(5) . . ?
O2 C7 C9 116.8(5) . . ?
C6 C7 C9 120.4(5) . . ?
C7 C9 C11 121.6(5) . . ?
C10 C9 C7 118.5(5) . . ?
C10 C9 C11 119.9(5) . . ?
C9 C10 C4 121.2(5) . . ?
C12 C11 C9 111.7(4) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 C19 119.2(5) . . ?
C19 C12 C11 119.4(5) . . ?
C12 C13 O3 116.4(5) . . ?
C12 C13 C15 120.4(5) . . ?
C15 C13 O3 123.2(5) . . ?
C13 C15 C16 121.7(5) . . ?
C15 C16 C20 120.7(5) . . ?
C17 C16 C15 117.7(5) . . ?
C17 C16 C20 121.6(4) . . ?
O4 C17 C16 116.3(4) . . ?
O4 C17 C19 122.9(5) . . ?
C16 C17 C19 120.9(5) . . ?
C17 C19 C12 120.2(5) . . ?
C16 C20 C21 112.6(4) . . ?
C22 C21 C20 123.5(4) . . ?
C45 C21 C20 118.6(4) . . ?
C45 C21 C22 117.7(4) . . ?
C21 C22 C57 123.2(4) . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 C57 118.5(4) . . ?
C24 C23 C22 123.8(4) . . ?
C23 C24 C25 117.8(4) . . ?
C23 C24 C44 118.2(4) . . ?
C44 C24 C25 123.8(4) . . ?
C26 C25 C24 113.3(4) . . ?
C27 C26 C25 119.9(4) . . ?
C33 C26 C25 121.1(4) . . ?
C33 C26 C27 119.0(4) . . ?
O5 C27 C26 116.6(4) . . ?
O5 C27 C29 122.9(4) . . ?
C26 C27 C29 120.5(4) . . ?
C27 C29 C30 120.5(4) . . ?
C29 C30 C34 119.9(4) . . ?
C31 C30 C29 118.7(4) . . ?
C31 C30 C34 121.4(4) . . ?
O6 C31 C33 123.6(4) . . ?
C30 C31 O6 116.0(4) . . ?
C30 C31 C33 120.3(4) . . ?
C26 C33 C31 121.0(4) . . ?
C35 C34 C30 111.2(4) . . ?
C36 C35 C34 121.3(4) . . ?
C42 C35 C34 120.4(4) . . ?
C42 C35 C36 118.2(4) . . ?
O7 C36 C35 115.7(4) . . ?
C38 C36 O7 124.2(4) . . ?
C38 C36 C35 120.1(4) . . ?
C36 C38 C39 122.1(4) . . ?
C38 C39 C43 120.7(4) . . ?
C40 C39 C38 117.4(4) . . ?
C40 C39 C43 121.7(4) . . ?
C39 C40 O8 115.7(4) . . ?
C42 C40 O8 123.3(4) . . ?
C42 C40 C39 120.9(4) . . ?
C40 C42 C35 121.1(4) . . ?
C39 C43 C5 112.0(4) . . ?
C24 C44 C45 118.2(4) . . ?
C24 C44 C46 123.8(4) . . ?
C45 C44 C46 117.8(4) . . ?
C21 C45 C44 123.7(4) . . ?
C47 C46 C44 118.5(4) . . ?
C56 C46 C44 123.9(4) . . ?
C56 C46 C47 117.5(4) . . ?
C48 C47 C46 121.2(4) . . ?
C49 C48 C47 120.6(4) . . ?
C48 C49 C50 120.7(4) . . ?
C48 C49 C55 118.8(4) . . ?
C55 C49 C50 120.5(4) . . ?
C51 C50 C49 121.2(4) . . ?
C54 C50 C49 122.8(4) . . ?
C54 C50 C51 116.0(5) . . ?
C52 C51 C50 119.9(5) . . ?
N1 C52 C51 124.8(5) . . ?
N1 C53 C54 125.2(5) . . ?
C53 C54 C50 119.9(5) . . ?
C56 C55 C49 119.6(4) . . ?
C46 C56 C55 121.9(5) . . ?
C58 C57 C22 123.0(5) . . ?
C67 C57 C22 120.0(4) . . ?
C67 C57 C58 116.9(4) . . ?
C59 C58 C57 120.9(5) . . ?
C58 C59 C60 121.6(4) . . ?
C59 C60 C61 121.4(5) . . ?
C66 C60 C59 117.3(4) . . ?
C66 C60 C61 121.3(5) . . ?
C62 C61 C60 122.9(6) . . ?
C62 C61 C65 115.9(6) . . ?
C65 C61 C60 121.2(6) . . ?
C63 C62 C61 118.0(7) . . ?
N2 C63 C62 127.3(7) . . ?
N2 C64 C65 124.1(8) . . ?
C64 C65 C61 120.6(7) . . ?
C67 C66 C60 120.6(5) . . ?
C66 C67 C57 122.6(4) . . ?
C133 O9 C69 118.5(4) . . ?
C72 O10 C73 118.5(5) . . ?
C78 O11 C79 116.7(4) . . ?
C82 O12 C83 119.0(4) . . ?
C92 O13 C93 117.2(5) . . ?
C96 O14 C97 118.6(5) . . ?
C101 O15 C102 117.8(5) . . ?
C105 O16 C106 118.0(5) . . ?
C118 N3 C117 115.1(6) . . ?
C128 N4 C129 116.2(4) . . ?
O9 C69 C75 121.9(5) . . ?
C70 C69 O9 116.5(4) . . ?
C70 C69 C75 121.6(5) . . ?
C69 C70 C71 118.2(5) . . ?
C69 C70 C108 122.0(5) . . ?
C71 C70 C108 119.8(5) . . ?
C72 C71 C70 120.1(5) . . ?
O10 C72 C71 121.3(5) . . ?
C74 C72 O10 117.0(5) . . ?
C74 C72 C71 121.7(5) . . ?
C72 C74 C75 118.4(5) . . ?
C72 C74 C76 122.5(5) . . ?
C75 C74 C76 119.0(5) . . ?
C69 C75 C74 120.0(5) . . ?
C74 C76 C77 112.0(4) . . ?
C78 C77 C76 121.4(5) . . ?
C84 C77 C76 120.1(5) . . ?
C84 C77 C78 118.5(5) . . ?
O11 C78 C77 115.2(4) . . ?
O11 C78 C80 123.9(5) . . ?
C80 C78 C77 120.8(5) . . ?
C78 C80 C81 120.7(5) . . ?
C80 C81 C85 120.3(4) . . ?
C82 C81 C80 118.5(4) . . ?
C82 C81 C85 121.2(4) . . ?
O12 C82 C81 116.7(4) . . ?
O12 C82 C84 123.3(5) . . ?
C81 C82 C84 120.0(5) . . ?
C77 C84 C82 121.4(5) . . ?
C81 C85 C86 112.6(4) . . ?
C87 C86 C85 124.4(4) . . ?
C110 C86 C85 117.5(4) . . ?
C110 C86 C87 117.9(4) . . ?
C86 C87 C88 119.1(4) . . ?
C86 C87 C122 123.3(4) . . ?
C88 C87 C122 117.5(4) . . ?
C89 C88 C87 122.3(4) . . ?
C88 C89 C90 117.6(4) . . ?
C88 C89 C109 118.8(4) . . ?
C109 C89 C90 123.4(4) . . ?
C89 C90 C91 112.5(4) . . ?
C92 C91 C90 121.1(5) . . ?
C98 C91 C90 120.0(5) . . ?
C98 C91 C92 118.9(5) . . ?
O13 C92 C91 116.3(5) . . ?
O13 C92 C94 124.7(5) . . ?
C91 C92 C94 118.9(5) . . ?
C95 C94 C92 122.6(5) . . ?
C94 C95 C96 118.2(5) . . ?
C94 C95 C99 120.2(6) . . ?
C96 C95 C99 121.6(6) . . ?
O14 C96 C98 122.3(5) . . ?
C95 C96 O14 117.5(5) . . ?
C95 C96 C98 120.2(5) . . ?
C91 C98 C96 121.2(5) . . ?
C100 C99 C95 112.9(4) . . ?
C101 C100 C99 120.3(6) . . ?
C107 C100 C99 121.4(6) . . ?
C107 C100 C101 118.3(5) . . ?
O15 C101 C100 117.0(5) . . ?
O15 C101 C103 123.1(6) . . ?
C103 C101 C100 120.0(6) . . ?
C104 C103 C101 121.1(5) . . ?
C103 C104 C108 120.2(5) . . ?
C105 C104 C103 118.8(5) . . ?
C105 C104 C108 120.9(5) . . ?
O16 C105 C104 116.5(5) . . ?
O16 C105 C107 123.2(5) . . ?
C104 C105 C107 120.2(6) . . ?
C100 C107 C105 121.5(6) . . ?
C104 C108 C70 110.3(4) . . ?
C89 C109 C110 118.4(4) . . ?
C89 C109 C111 124.5(4) . . ?
C110 C109 C111 117.1(4) . . ?
C86 C110 C109 123.5(4) . . ?
C112 C111 C109 123.0(4) . . ?
C112 C111 C121 117.8(4) . . ?
C121 C111 C109 119.0(4) . . ?
C113 C112 C111 121.0(4) . . ?
C112 C113 C114 120.6(4) . . ?
C113 C114 C115 120.1(4) . . ?
C113 C114 C120 118.6(4) . . ?
C120 C114 C115 121.3(5) . . ?
C116 C115 C114 123.1(6) . . ?
C116 C115 C119 116.6(6) . . ?
C119 C115 C114 120.3(6) . . ?
C117 C116 C115 121.3(7) . . ?
N3 C117 C116 123.5(7) . . ?
N3 C118 C119 124.6(9) . . ?
C118 C119 C115 118.8(8) . . ?
C121 C120 C114 120.4(5) . . ?
C120 C121 C111 121.6(4) . . ?
C123 C122 C87 122.8(4) . . ?
C132 C122 C87 119.9(4) . . ?
C132 C122 C123 117.3(4) . . ?
C124 C123 C122 121.6(4) . . ?
C123 C124 C125 120.3(4) . . ?
C124 C125 C126 120.3(4) . . ?
C131 C125 C124 118.4(4) . . ?
C131 C125 C126 121.2(4) . . ?
C127 C126 C125 120.3(4) . . ?
C130 C126 C125 122.4(4) . . ?
C130 C126 C127 117.3(4) . . ?
C128 C127 C126 119.2(5) . . ?
N4 C128 C127 124.4(5) . . ?
N4 C129 C130 124.1(5) . . ?
C126 C130 C129 118.7(5) . . ?
C132 C131 C125 120.7(4) . . ?
C131 C132 C122 121.5(4) . . ?
C138 C134 C135 136.0(19) . . ?
C136 C135 C134 125.6(16) . . ?
C135 C136 C137 134.6(15) . . ?
C140 C139 C143 117.8(8) . . ?
C139 C140 C141 118.3(8) . . ?
C142 C141 C140 117.2(8) . . ?
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
Cl1 C1 1.741(7) . ?
Cl2 C1 1.757(7) . ?
Cl3 C1 1.764(7) . ?
Cl4 C2 1.746(9) . ?
Cl5 C2 1.729(9) . ?
Cl6 C2 1.782(11) . ?
Cl7 C3 1.739(16) . ?
Cl8 C3 1.652(16) . ?
Cl9 C3 1.848(19) . ?
O1 C4 1.398(6) . ?
O1 C68 1.435(6) . ?
O2 C7 1.369(6) . ?
O2 C8 1.403(8) . ?
O3 C13 1.387(6) . ?
O3 C14 1.427(9) . ?
O4 C17 1.374(6) . ?
O4 C18 1.423(7) . ?
O5 C27 1.372(6) . ?
O5 C28 1.411(7) . ?
O6 C31 1.390(6) . ?
O6 C32 1.403(6) . ?
O7 C36 1.383(6) . ?
O7 C37 1.407(7) . ?
O8 C40 1.393(6) . ?
O8 C41 1.423(7) . ?
N1 C52 1.338(7) . ?
N1 C53 1.341(7) . ?
N2 C63 1.320(12) . ?
N2 C64 1.348(12) . ?
C4 C5 1.391(7) . ?
C4 C10 1.392(7) . ?
C5 C6 1.386(7) . ?
C5 C43 1.519(7) . ?
C6 C7 1.391(7) . ?
C7 C9 1.394(8) . ?
C9 C10 1.381(8) . ?
C9 C11 1.525(7) . ?
C11 C12 1.517(7) . ?
C12 C13 1.376(8) . ?
C12 C19 1.404(8) . ?
C13 C15 1.386(8) . ?
C15 C16 1.401(7) . ?
C16 C17 1.396(7) . ?
C16 C20 1.505(7) . ?
C17 C19 1.397(7) . ?
C20 C21 1.526(6) . ?
C21 C22 1.414(7) . ?
C21 C45 1.384(7) . ?
C22 C23 1.398(6) . ?
C22 C57 1.490(7) . ?
C23 C24 1.385(7) . ?
C24 C25 1.532(6) . ?
C24 C44 1.399(7) . ?
C25 C26 1.530(6) . ?
C26 C27 1.390(6) . ?
C26 C33 1.378(7) . ?
C27 C29 1.393(7) . ?
C29 C30 1.404(7) . ?
C30 C31 1.383(7) . ?
C30 C34 1.519(6) . ?
C31 C33 1.404(6) . ?
C34 C35 1.511(7) . ?
C35 C36 1.396(7) . ?
C35 C42 1.395(7) . ?
C36 C38 1.380(7) . ?
C38 C39 1.395(7) . ?
C39 C40 1.391(7) . ?
C39 C43 1.518(6) . ?
C40 C42 1.385(7) . ?
C44 C45 1.406(6) . ?
C44 C46 1.495(7) . ?
C46 C47 1.398(7) . ?
C46 C56 1.381(7) . ?
C47 C48 1.386(7) . ?
C48 C49 1.380(7) . ?
C49 C50 1.487(7) . ?
C49 C55 1.404(7) . ?
C50 C51 1.388(7) . ?
C50 C54 1.383(7) . ?
C51 C52 1.368(8) . ?
C53 C54 1.363(8) . ?
C55 C56 1.390(7) . ?
C57 C58 1.397(6) . ?
C57 C67 1.388(7) . ?
C58 C59 1.381(7) . ?
C59 C60 1.404(8) . ?
C60 C61 1.471(7) . ?
C60 C66 1.390(7) . ?
C61 C62 1.396(9) . ?
C61 C65 1.399(10) . ?
C62 C63 1.396(10) . ?
C64 C65 1.387(10) . ?
C66 C67 1.378(7) . ?
O9 C69 1.386(6) . ?
O9 C133 1.380(7) . ?
O10 C72 1.393(6) . ?
O10 C73 1.431(10) . ?
O11 C78 1.384(6) . ?
O11 C79 1.436(8) . ?
O12 C82 1.378(6) . ?
O12 C83 1.411(8) . ?
O13 C92 1.376(7) . ?
O13 C93 1.440(7) . ?
O14 C96 1.384(7) . ?
O14 C97 1.395(11) . ?
O15 C101 1.363(7) . ?
O15 C102 1.401(9) . ?
O16 C105 1.371(7) . ?
O16 C106 1.392(9) . ?
N3 C117 1.360(12) . ?
N3 C118 1.344(14) . ?
N4 C128 1.325(7) . ?
N4 C129 1.331(7) . ?
C69 C70 1.378(8) . ?
C69 C75 1.387(7) . ?
C70 C71 1.399(7) . ?
C70 C108 1.524(7) . ?
C71 C72 1.393(7) . ?
C72 C74 1.363(8) . ?
C74 C75 1.408(7) . ?
C74 C76 1.516(7) . ?
C76 C77 1.521(7) . ?
C77 C78 1.404(8) . ?
C77 C84 1.370(7) . ?
C78 C80 1.385(7) . ?
C80 C81 1.398(7) . ?
C81 C82 1.398(7) . ?
C81 C85 1.515(6) . ?
C82 C84 1.404(7) . ?
C85 C86 1.524(6) . ?
C86 C87 1.397(6) . ?
C86 C110 1.389(6) . ?
C87 C88 1.411(6) . ?
C87 C122 1.490(6) . ?
C88 C89 1.390(6) . ?
C89 C90 1.523(6) . ?
C89 C109 1.397(6) . ?
C90 C91 1.526(7) . ?
C91 C92 1.383(7) . ?
C91 C98 1.382(7) . ?
C92 C94 1.401(8) . ?
C94 C95 1.362(9) . ?
C95 C96 1.383(9) . ?
C95 C99 1.521(8) . ?
C96 C98 1.393(8) . ?
C99 C100 1.515(8) . ?
C100 C101 1.413(9) . ?
C100 C107 1.383(9) . ?
C101 C103 1.402(7) . ?
C103 C104 1.394(8) . ?
C104 C105 1.389(8) . ?
C104 C108 1.511(7) . ?
C105 C107 1.405(8) . ?
C109 C110 1.402(6) . ?
C109 C111 1.490(6) . ?
C111 C112 1.398(6) . ?
C111 C121 1.407(7) . ?
C112 C113 1.389(6) . ?
C113 C114 1.400(7) . ?
C114 C115 1.484(7) . ?
C114 C120 1.405(7) . ?
C115 C116 1.371(9) . ?
C115 C119 1.403(11) . ?
C116 C117 1.365(8) . ?
C118 C119 1.384(10) . ?
C120 C121 1.372(7) . ?
C122 C123 1.398(6) . ?
C122 C132 1.397(7) . ?
C123 C124 1.381(7) . ?
C124 C125 1.399(7) . ?
C125 C126 1.488(6) . ?
C125 C131 1.394(7) . ?
C126 C127 1.391(6) . ?
C126 C130 1.388(7) . ?
C127 C128 1.381(7) . ?
C129 C130 1.394(7) . ?
C131 C132 1.378(7) . ?
C134 C135 1.478(13) . ?
C134 C138 1.469(12) . ?
C135 C136 1.441(12) . ?
C136 C137 1.484(12) . ?
C139 C140 1.439(14) . ?
C139 C143 1.485(15) . ?
C140 C141 1.465(13) . ?
C141 C142 1.400(16) . ?
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
O1 C4 C5 C6 -179.6(4) . . . . ?
O1 C4 C5 C43 3.0(7) . . . . ?
O1 C4 C10 C9 -178.7(4) . . . . ?
O2 C7 C9 C10 -176.2(4) . . . . ?
O2 C7 C9 C11 3.0(7) . . . . ?
O3 C13 C15 C16 179.9(5) . . . . ?
O4 C17 C19 C12 -179.8(4) . . . . ?
O5 C27 C29 C30 -179.8(4) . . . . ?
O6 C31 C33 C26 -179.4(4) . . . . ?
O7 C36 C38 C39 -179.6(4) . . . . ?
O8 C40 C42 C35 -179.0(4) . . . . ?
N1 C53 C54 C50 0.3(10) . . . . ?
N2 C64 C65 C61 -2.8(13) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C4 C5 C43 C39 94.0(5) . . . . ?
C5 C4 C10 C9 -0.1(7) . . . . ?
C5 C6 C7 O2 177.7(5) . . . . ?
C5 C6 C7 C9 -1.8(7) . . . . ?
C6 C5 C43 C39 -83.3(6) . . . . ?
C6 C7 C9 C10 3.4(7) . . . . ?
C6 C7 C9 C11 -177.3(4) . . . . ?
C7 C9 C10 C4 -2.5(7) . . . . ?
C7 C9 C11 C12 83.3(6) . . . . ?
C8 O2 C7 C6 4.0(8) . . . . ?
C8 O2 C7 C9 -176.4(5) . . . . ?
C9 C11 C12 C13 97.2(6) . . . . ?
C9 C11 C12 C19 -81.1(6) . . . . ?
C10 C4 C5 C6 1.7(7) . . . . ?
C10 C4 C5 C43 -175.7(4) . . . . ?
C10 C9 C11 C12 -97.5(6) . . . . ?
C11 C9 C10 C4 178.3(4) . . . . ?
C11 C12 C13 O3 2.0(7) . . . . ?
C11 C12 C13 C15 -179.2(4) . . . . ?
C11 C12 C19 C17 178.0(4) . . . . ?
C12 C13 C15 C16 1.2(7) . . . . ?
C13 C12 C19 C17 -0.4(7) . . . . ?
C13 C15 C16 C17 -0.2(7) . . . . ?
C13 C15 C16 C20 179.3(4) . . . . ?
C14 O3 C13 C12 173.3(6) . . . . ?
C14 O3 C13 C15 -5.4(9) . . . . ?
C15 C16 C17 O4 -179.9(4) . . . . ?
C15 C16 C17 C19 -1.1(7) . . . . ?
C15 C16 C20 C21 -93.7(5) . . . . ?
C16 C17 C19 C12 1.4(7) . . . . ?
C16 C20 C21 C22 87.1(6) . . . . ?
C16 C20 C21 C45 -88.9(6) . . . . ?
C17 C16 C20 C21 85.8(5) . . . . ?
C18 O4 C17 C16 174.6(5) . . . . ?
C18 O4 C17 C19 -4.2(7) . . . . ?
C19 C12 C13 O3 -179.7(4) . . . . ?
C19 C12 C13 C15 -0.9(7) . . . . ?
C20 C16 C17 O4 0.6(6) . . . . ?
C20 C16 C17 C19 179.4(4) . . . . ?
C20 C21 C22 C23 -173.8(4) . . . . ?
C20 C21 C22 C57 3.2(7) . . . . ?
C20 C21 C45 C44 173.2(4) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C21 C22 C57 C58 54.3(7) . . . . ?
C21 C22 C57 C67 -127.8(5) . . . . ?
C22 C21 C45 C44 -3.0(7) . . . . ?
C22 C23 C24 C25 175.0(4) . . . . ?
C22 C23 C24 C44 -0.6(7) . . . . ?
C22 C57 C58 C59 -179.7(5) . . . . ?
C22 C57 C67 C66 179.5(5) . . . . ?
C23 C22 C57 C58 -128.8(5) . . . . ?
C23 C22 C57 C67 49.2(7) . . . . ?
C23 C24 C25 C26 -90.7(5) . . . . ?
C23 C24 C44 C45 -0.1(7) . . . . ?
C23 C24 C44 C46 175.5(4) . . . . ?
C24 C25 C26 C27 89.0(5) . . . . ?
C24 C25 C26 C33 -91.7(5) . . . . ?
C24 C44 C45 C21 2.0(7) . . . . ?
C24 C44 C46 C47 -126.7(5) . . . . ?
C24 C44 C46 C56 51.6(7) . . . . ?
C25 C24 C44 C45 -175.4(4) . . . . ?
C25 C24 C44 C46 0.1(7) . . . . ?
C25 C26 C27 O5 0.1(6) . . . . ?
C25 C26 C27 C29 -179.9(4) . . . . ?
C25 C26 C33 C31 179.6(4) . . . . ?
C26 C27 C29 C30 0.2(7) . . . . ?
C27 C26 C33 C31 -1.0(6) . . . . ?
C27 C29 C30 C31 -1.0(7) . . . . ?
C27 C29 C30 C34 177.3(4) . . . . ?
C28 O5 C27 C26 174.5(6) . . . . ?
C28 O5 C27 C29 -5.5(8) . . . . ?
C29 C30 C31 O6 -179.5(4) . . . . ?
C29 C30 C31 C33 0.8(6) . . . . ?
C29 C30 C34 C35 -85.0(5) . . . . ?
C30 C31 C33 C26 0.2(7) . . . . ?
C30 C34 C35 C36 88.8(5) . . . . ?
C30 C34 C35 C42 -89.3(5) . . . . ?
C31 C30 C34 C35 93.3(5) . . . . ?
C32 O6 C31 C30 177.7(4) . . . . ?
C32 O6 C31 C33 -2.6(6) . . . . ?
C33 C26 C27 O5 -179.2(4) . . . . ?
C33 C26 C27 C29 0.8(6) . . . . ?
C34 C30 C31 O6 2.2(6) . . . . ?
C34 C30 C31 C33 -177.5(4) . . . . ?
C34 C35 C36 O7 1.0(6) . . . . ?
C34 C35 C36 C38 -178.9(4) . . . . ?
C34 C35 C42 C40 176.9(4) . . . . ?
C35 C36 C38 C39 0.2(7) . . . . ?
C36 C35 C42 C40 -1.3(6) . . . . ?
C36 C38 C39 C40 2.1(7) . . . . ?
C36 C38 C39 C43 178.2(4) . . . . ?
C37 O7 C36 C35 178.0(6) . . . . ?
C37 O7 C36 C38 -2.1(8) . . . . ?
C38 C39 C40 O8 178.5(4) . . . . ?
C38 C39 C40 C42 -4.1(7) . . . . ?
C38 C39 C43 C5 -86.6(6) . . . . ?
C39 C40 C42 C35 3.8(7) . . . . ?
C40 C39 C43 C5 89.3(6) . . . . ?
C41 O8 C40 C39 -162.8(4) . . . . ?
C41 O8 C40 C42 19.9(7) . . . . ?
C42 C35 C36 O7 179.2(4) . . . . ?
C42 C35 C36 C38 -0.7(6) . . . . ?
C43 C5 C6 C7 176.7(4) . . . . ?
C43 C39 C40 O8 2.5(6) . . . . ?
C43 C39 C40 C42 179.9(4) . . . . ?
C44 C24 C25 C26 84.7(6) . . . . ?
C44 C46 C47 C48 175.1(4) . . . . ?
C44 C46 C56 C55 -174.6(4) . . . . ?
C45 C21 C22 C23 2.2(7) . . . . ?
C45 C21 C22 C57 179.2(4) . . . . ?
C45 C44 C46 C47 48.9(6) . . . . ?
C45 C44 C46 C56 -132.9(5) . . . . ?
C46 C44 C45 C21 -173.8(5) . . . . ?
C46 C47 C48 C49 -1.2(8) . . . . ?
C47 C46 C56 C55 3.7(7) . . . . ?
C47 C48 C49 C50 -173.9(4) . . . . ?
C47 C48 C49 C55 5.4(7) . . . . ?
C48 C49 C50 C51 141.7(5) . . . . ?
C48 C49 C50 C54 -36.6(7) . . . . ?
C48 C49 C55 C56 -4.9(7) . . . . ?
C49 C50 C51 C52 -177.6(5) . . . . ?
C49 C50 C54 C53 177.8(5) . . . . ?
C49 C55 C56 C46 0.4(7) . . . . ?
C50 C49 C55 C56 174.3(4) . . . . ?
C50 C51 C52 N1 -0.9(10) . . . . ?
C51 C50 C54 C53 -0.6(8) . . . . ?
C52 N1 C53 C54 -0.3(10) . . . . ?
C53 N1 C52 C51 0.6(10) . . . . ?
C54 C50 C51 C52 0.8(8) . . . . ?
C55 C49 C50 C51 -37.5(7) . . . . ?
C55 C49 C50 C54 144.2(5) . . . . ?
C56 C46 C47 C48 -3.3(7) . . . . ?
C57 C22 C23 C24 -177.6(4) . . . . ?
C57 C58 C59 C60 -0.2(8) . . . . ?
C58 C57 C67 C66 -2.5(8) . . . . ?
C58 C59 C60 C61 178.0(5) . . . . ?
C58 C59 C60 C66 -1.8(8) . . . . ?
C59 C60 C61 C62 33.8(8) . . . . ?
C59 C60 C61 C65 -144.4(6) . . . . ?
C59 C60 C66 C67 1.7(8) . . . . ?
C60 C61 C62 C63 -179.3(6) . . . . ?
C60 C61 C65 C64 -179.5(7) . . . . ?
C60 C66 C67 C57 0.5(9) . . . . ?
C61 C60 C66 C67 -178.1(5) . . . . ?
C61 C62 C63 N2 0.3(12) . . . . ?
C62 C61 C65 C64 2.2(10) . . . . ?
C63 N2 C64 C65 1.8(13) . . . . ?
C64 N2 C63 C62 -0.6(12) . . . . ?
C65 C61 C62 C63 -1.1(9) . . . . ?
C66 C60 C61 C62 -146.4(6) . . . . ?
C66 C60 C61 C65 35.4(8) . . . . ?
C67 C57 C58 C59 2.3(7) . . . . ?
C68 O1 C4 C5 112.9(5) . . . . ?
C68 O1 C4 C10 -68.4(6) . . . . ?
O9 C69 C70 C71 -179.0(4) . . . . ?
O9 C69 C70 C108 2.7(7) . . . . ?
O9 C69 C75 C74 179.3(4) . . . . ?
O10 C72 C74 C75 -178.9(4) . . . . ?
O10 C72 C74 C76 2.4(7) . . . . ?
O11 C78 C80 C81 179.1(4) . . . . ?
O12 C82 C84 C77 -179.5(4) . . . . ?
O13 C92 C94 C95 -178.5(4) . . . . ?
O14 C96 C98 C91 -179.3(5) . . . . ?
O15 C101 C103 C104 176.7(5) . . . . ?
O16 C105 C107 C100 -179.3(5) . . . . ?
N3 C118 C119 C115 2.2(18) . . . . ?
N4 C129 C130 C126 1.6(11) . . . . ?
C69 C70 C71 C72 -0.5(7) . . . . ?
C69 C70 C108 C104 85.9(6) . . . . ?
C70 C69 C75 C74 -0.5(7) . . . . ?
C70 C71 C72 O10 179.2(5) . . . . ?
C70 C71 C72 C74 -0.2(7) . . . . ?
C71 C70 C108 C104 -92.4(6) . . . . ?
C71 C72 C74 C75 0.6(7) . . . . ?
C71 C72 C74 C76 -178.1(4) . . . . ?
C72 C74 C75 C69 -0.2(7) . . . . ?
C72 C74 C76 C77 96.9(6) . . . . ?
C73 O10 C72 C71 -15.2(9) . . . . ?
C73 O10 C72 C74 164.3(7) . . . . ?
C74 C76 C77 C78 94.8(6) . . . . ?
C74 C76 C77 C84 -85.0(6) . . . . ?
C75 C69 C70 C71 0.9(7) . . . . ?
C75 C69 C70 C108 -177.5(4) . . . . ?
C75 C74 C76 C77 -81.8(6) . . . . ?
C76 C74 C75 C69 178.5(4) . . . . ?
C76 C77 C78 O11 0.8(7) . . . . ?
C76 C77 C78 C80 179.4(4) . . . . ?
C76 C77 C84 C82 179.8(4) . . . . ?
C77 C78 C80 C81 0.6(7) . . . . ?
C78 C77 C84 C82 0.0(7) . . . . ?
C78 C80 C81 C82 0.3(7) . . . . ?
C78 C80 C81 C85 179.0(4) . . . . ?
C79 O11 C78 C77 -173.6(5) . . . . ?
C79 O11 C78 C80 7.8(7) . . . . ?
C80 C81 C82 O12 179.3(4) . . . . ?
C80 C81 C82 C84 -1.1(7) . . . . ?
C80 C81 C85 C86 -91.6(5) . . . . ?
C81 C82 C84 C77 0.9(7) . . . . ?
C81 C85 C86 C87 84.9(6) . . . . ?
C81 C85 C86 C110 -89.6(5) . . . . ?
C82 C81 C85 C86 87.0(5) . . . . ?
C83 O12 C82 C81 176.1(6) . . . . ?
C83 O12 C82 C84 -3.5(8) . . . . ?
C84 C77 C78 O11 -179.4(4) . . . . ?
C84 C77 C78 C80 -0.7(7) . . . . ?
C85 C81 C82 O12 0.7(6) . . . . ?
C85 C81 C82 C84 -179.7(4) . . . . ?
C85 C86 C87 C88 -173.5(4) . . . . ?
C85 C86 C87 C122 3.2(7) . . . . ?
C85 C86 C110 C109 173.8(4) . . . . ?
C86 C87 C88 C89 -0.2(7) . . . . ?
C86 C87 C122 C123 53.4(7) . . . . ?
C86 C87 C122 C132 -125.6(5) . . . . ?
C87 C86 C110 C109 -1.0(7) . . . . ?
C87 C88 C89 C90 174.7(4) . . . . ?
C87 C88 C89 C109 -0.5(7) . . . . ?
C87 C122 C123 C124 -174.9(4) . . . . ?
C87 C122 C132 C131 175.5(5) . . . . ?
C88 C87 C122 C123 -129.8(5) . . . . ?
C88 C87 C122 C132 51.2(6) . . . . ?
C88 C89 C90 C91 -90.2(5) . . . . ?
C88 C89 C109 C110 0.4(6) . . . . ?
C88 C89 C109 C111 179.5(4) . . . . ?
C89 C90 C91 C92 85.4(5) . . . . ?
C89 C90 C91 C98 -93.4(5) . . . . ?
C89 C109 C110 C86 0.3(7) . . . . ?
C89 C109 C111 C112 52.8(7) . . . . ?
C89 C109 C111 C121 -131.4(5) . . . . ?
C90 C89 C109 C110 -174.5(4) . . . . ?
C90 C89 C109 C111 4.6(7) . . . . ?
C90 C91 C92 O13 0.0(6) . . . . ?
C90 C91 C92 C94 -179.4(4) . . . . ?
C90 C91 C98 C96 179.0(4) . . . . ?
C91 C92 C94 C95 0.8(7) . . . . ?
C92 C91 C98 C96 0.1(7) . . . . ?
C92 C94 C95 C96 -0.6(7) . . . . ?
C92 C94 C95 C99 178.6(5) . . . . ?
C93 O13 C92 C91 173.5(5) . . . . ?
C93 O13 C92 C94 -7.1(7) . . . . ?
C94 C95 C96 O14 179.6(5) . . . . ?
C94 C95 C96 C98 0.1(7) . . . . ?
C94 C95 C99 C100 -78.1(7) . . . . ?
C95 C96 C98 C91 0.1(7) . . . . ?
C95 C99 C100 C101 83.5(7) . . . . ?
C95 C99 C100 C107 -98.0(7) . . . . ?
C96 C95 C99 C100 101.1(7) . . . . ?
C97 O14 C96 C95 176.0(7) . . . . ?
C97 O14 C96 C98 -4.6(10) . . . . ?
C98 C91 C92 O13 178.9(4) . . . . ?
C98 C91 C92 C94 -0.6(7) . . . . ?
C99 C95 C96 O14 0.4(7) . . . . ?
C99 C95 C96 C98 -179.1(5) . . . . ?
C99 C100 C101 O15 2.8(7) . . . . ?
C99 C100 C101 C103 -178.1(5) . . . . ?
C99 C100 C107 C105 179.0(5) . . . . ?
C100 C101 C103 C104 -2.2(8) . . . . ?
C101 C100 C107 C105 -2.5(8) . . . . ?
C101 C103 C104 C105 0.1(7) . . . . ?
C101 C103 C104 C108 176.0(5) . . . . ?
C102 O15 C101 C100 -171.9(5) . . . . ?
C102 O15 C101 C103 9.1(8) . . . . ?
C103 C104 C105 O16 -179.5(5) . . . . ?
C103 C104 C105 C107 0.8(8) . . . . ?
C103 C104 C108 C70 -85.6(6) . . . . ?
C104 C105 C107 C100 0.4(8) . . . . ?
C105 C104 C108 C70 90.2(6) . . . . ?
C106 O16 C105 C104 167.5(6) . . . . ?
C106 O16 C105 C107 -12.8(9) . . . . ?
C107 C100 C101 O15 -175.7(5) . . . . ?
C107 C100 C101 C103 3.4(7) . . . . ?
C108 C70 C71 C72 177.9(4) . . . . ?
C108 C104 C105 O16 4.7(7) . . . . ?
C108 C104 C105 C107 -175.0(5) . . . . ?
C109 C89 C90 C91 84.8(5) . . . . ?
C109 C111 C112 C113 176.2(4) . . . . ?
C109 C111 C121 C120 -176.1(5) . . . . ?
C110 C86 C87 C88 0.9(6) . . . . ?
C110 C86 C87 C122 177.7(4) . . . . ?
C110 C109 C111 C112 -128.1(5) . . . . ?
C110 C109 C111 C121 47.7(6) . . . . ?
C111 C109 C110 C86 -178.8(4) . . . . ?
C111 C112 C113 C114 0.2(7) . . . . ?
C112 C111 C121 C120 -0.1(7) . . . . ?
C112 C113 C114 C115 178.7(5) . . . . ?
C112 C113 C114 C120 -1.1(7) . . . . ?
C113 C114 C115 C116 30.4(8) . . . . ?
C113 C114 C115 C119 -149.2(7) . . . . ?
C113 C114 C120 C121 1.4(8) . . . . ?
C114 C115 C116 C117 -179.7(6) . . . . ?
C114 C115 C119 C118 177.4(9) . . . . ?
C114 C120 C121 C111 -0.8(8) . . . . ?
C115 C114 C120 C121 -178.4(5) . . . . ?
C115 C116 C117 N3 2.8(11) . . . . ?
C116 C115 C119 C118 -2.1(14) . . . . ?
C117 N3 C118 C119 0.3(17) . . . . ?
C118 N3 C117 C116 -2.8(13) . . . . ?
C119 C115 C116 C117 -0.1(10) . . . . ?
C120 C114 C115 C116 -149.8(6) . . . . ?
C120 C114 C115 C119 30.6(9) . . . . ?
C121 C111 C112 C113 0.4(7) . . . . ?
C122 C87 C88 C89 -177.1(4) . . . . ?
C122 C123 C124 C125 -1.4(7) . . . . ?
C123 C122 C132 C131 -3.6(7) . . . . ?
C123 C124 C125 C126 174.8(5) . . . . ?
C123 C124 C125 C131 -2.0(7) . . . . ?
C124 C125 C126 C127 -34.9(7) . . . . ?
C124 C125 C126 C130 145.2(6) . . . . ?
C124 C125 C131 C132 2.6(7) . . . . ?
C125 C126 C127 C128 178.5(5) . . . . ?
C125 C126 C130 C129 -179.9(6) . . . . ?
C125 C131 C132 C122 0.3(8) . . . . ?
C126 C125 C131 C132 -174.2(5) . . . . ?
C126 C127 C128 N4 1.2(9) . . . . ?
C127 C126 C130 C129 0.2(9) . . . . ?
C128 N4 C129 C130 -2.0(10) . . . . ?
C129 N4 C128 C127 0.5(9) . . . . ?
C130 C126 C127 C128 -1.6(8) . . . . ?
C131 C125 C126 C127 141.8(5) . . . . ?
C131 C125 C126 C130 -38.1(8) . . . . ?
C132 C122 C123 C124 4.2(7) . . . . ?
C133 O9 C69 C70 -163.4(5) . . . . ?
C133 O9 C69 C75 16.7(7) . . . . ?
C134 C135 C136 C137 179.6(18) . . . . ?
C138 C134 C135 C136 175(3) . . . . ?
C139 C140 C141 C142 -174.6(10) . . . . ?
C143 C139 C140 C141 179.7(9) . . . . ?
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 -0.030 0.187 0.465 38.7 2.4 ?
2 0.273 0.294 0.182 250.5 56.3 ?
3 0.234 0.193 0.624 44.8 3.9 ?
4 0.030 0.687 0.535 38.7 2.5 ?
5 -0.273 0.794 0.818 250.5 56.3 ?
6 -0.234 0.693 0.376 44.8 3.8 ?
