#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:22:45 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135273.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_4135273
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             2019-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9689(2)
_cell_length_b                   26.3969(5)
_cell_length_c                   21.6869(4)
_cell_measurement_reflns_used    9527
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.816
_cell_measurement_theta_min      3.214
_cell_volume                     6851.8(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            96237
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.942
_diffrn_reflns_theta_min         3.212
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1315 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.7768. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_coef       0.00210(19)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1571
_refine_ls_number_reflns         25770
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1052P)²+7.2402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                23475
_reflns_number_total             25770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09598_si_002.cif
_cod_data_source_block           191023zhtz_0m_pl
_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               4135273
_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   0.805
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. 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
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 0.40124(18) 0.62021(7) 1.07381(10) 0.0657(5) Uani 1 1 d . . . . .
Cl2 Cl 0.52645(17) 0.71217(7) 1.09194(9) 0.0621(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5636(2) 0.65146(11) 0.98311(13) 0.0868(7) Uani 1 1 d . . . . .
C1 C 0.4639(6) 0.6712(3) 1.0374(3) 0.0506(16) Uani 1 1 d . . . . .
H1 H 0.404457 0.690626 1.015054 0.061 Uiso 1 1 calc R . . . .
Cl4 Cl 0.87747(18) 0.38075(9) 1.32271(9) 0.0689(5) Uani 1 1 d . . . . .
Cl5 Cl 0.9547(3) 0.36823(10) 1.19900(12) 0.1074(11) Uani 1 1 d . . . . .
Cl6 Cl 1.1017(3) 0.3514(2) 1.3032(3) 0.178(2) Uani 1 1 d . . . . .
C2 C 0.9644(8) 0.3451(3) 1.2734(5) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.941395 0.308715 1.274215 0.087 Uiso 1 1 calc R . . . .
Cl7 Cl 0.2456(6) 0.2444(3) 1.3768(3) 0.200(3) Uani 1 1 d . . . . .
Cl8 Cl 0.4623(6) 0.2773(3) 1.4159(4) 0.207(3) Uani 1 1 d . . . . .
Cl9 Cl 0.2687(6) 0.3219(2) 1.4681(4) 0.204(3) Uani 1 1 d . . . . .
C3 C 0.3314(16) 0.2922(6) 1.3990(9) 0.142(6) Uani 1 1 d . . . . .
H3 H 0.332489 0.318048 1.365311 0.171 Uiso 1 1 calc R . . . .
O1 O 0.4333(4) 0.31689(15) 0.81373(18) 0.0396(9) Uani 1 1 d . . . . .
O2 O 0.4794(4) 0.52267(16) 0.7719(2) 0.0461(10) Uani 1 1 d . . . . .
O3 O 0.1583(4) 0.41556(19) 0.6587(2) 0.0563(12) Uani 1 1 d . . . . .
O4 O 0.1191(4) 0.60521(16) 0.7660(2) 0.0420(9) Uani 1 1 d . . . . .
O5 O -0.1568(3) 0.40255(15) 0.99125(19) 0.0373(9) Uani 1 1 d . . . . .
O6 O 0.1831(3) 0.50190(15) 1.11571(18) 0.0362(8) Uani 1 1 d . . . . .
O7 O 0.2069(3) 0.31484(16) 1.0234(2) 0.0422(9) Uani 1 1 d . . . . .
O8 O 0.5373(3) 0.45916(15) 0.9877(2) 0.0386(9) Uani 1 1 d . . . . .
N1 N 0.2143(5) 0.7509(2) 1.1925(2) 0.0462(12) Uani 1 1 d . . . . .
N2 N -0.3514(9) 0.2616(3) 0.5661(4) 0.081(2) Uani 1 1 d . . . . .
C4 C 0.4445(5) 0.3689(2) 0.8041(2) 0.0340(12) Uani 1 1 d . . . . .
C5 C 0.4985(4) 0.3979(2) 0.8487(2) 0.0312(11) Uani 1 1 d . . . . .
C6 C 0.5097(5) 0.4500(2) 0.8383(3) 0.0348(12) Uani 1 1 d . . . . .
H6 H 0.547121 0.470499 0.867913 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4668(5) 0.4721(2) 0.7852(3) 0.0354(12) Uani 1 1 d . . . . .
C8 C 0.5311(6) 0.5537(3) 0.8152(4) 0.0535(17) Uani 1 1 d . . . . .
H8A H 0.537961 0.588077 0.798503 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.605539 0.540381 0.824782 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.486139 0.554618 0.852893 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.4087(5) 0.4433(2) 0.7419(2) 0.0359(12) Uani 1 1 d . . . . .
C10 C 0.4004(5) 0.3916(2) 0.7513(3) 0.0378(12) Uani 1 1 d . . . . .
H10 H 0.363967 0.371237 0.721250 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3565(5) 0.4668(2) 0.6845(2) 0.0388(13) Uani 1 1 d . . . . .
H11A H 0.406375 0.493686 0.668599 0.047 Uiso 1 1 calc R . . . .
H11B H 0.349088 0.440545 0.652134 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2435(5) 0.4891(2) 0.6976(2) 0.0355(12) Uani 1 1 d . . . . .
C13 C 0.1462(5) 0.4630(2) 0.6854(2) 0.0382(12) Uani 1 1 d . . . . .
C14 C 0.0592(8) 0.3907(3) 0.6394(5) 0.081(3) Uani 1 1 d . . . . .
H14A H 0.020861 0.411469 0.608362 0.121 Uiso 1 1 calc GR . . . .
H14B H 0.010041 0.385770 0.674910 0.121 Uiso 1 1 calc GR . . . .
H14C H 0.078128 0.357737 0.621472 0.121 Uiso 1 1 calc GR . . . .
C15 C 0.0431(5) 0.4840(2) 0.6986(2) 0.0329(11) Uani 1 1 d . . . . .
H15 H -0.022765 0.465499 0.688935 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0332(5) 0.5319(2) 0.7260(2) 0.0318(11) Uani 1 1 d . . . . .
C17 C 0.1311(5) 0.5579(2) 0.7393(2) 0.0330(11) Uani 1 1 d . . . . .
C18 C 0.2159(6) 0.6344(3) 0.7755(4) 0.0544(17) Uani 1 1 d . . . . .
H18A H 0.250425 0.642100 0.735697 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.268805 0.615395 0.801198 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.195947 0.666081 0.796336 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.2359(5) 0.5376(2) 0.7253(2) 0.0375(12) Uani 1 1 d . . . . .
H19 H 0.301836 0.556234 0.734350 0.045 Uiso 1 1 calc R . . . .
C20 C -0.0800(5) 0.5538(2) 0.7409(2) 0.0317(11) Uani 1 1 d . . . . .
H20A H -0.135967 0.539775 0.711824 0.038 Uiso 1 1 calc R . . . .
H20B H -0.077773 0.590994 0.734849 0.038 Uiso 1 1 calc R . . . .
C21 C -0.1164(4) 0.5425(2) 0.8066(2) 0.0303(11) Uani 1 1 d . . . . .
C22 C -0.1739(4) 0.4977(2) 0.8244(2) 0.0286(10) Uani 1 1 d . . . . .
C23 C -0.1927(4) 0.4897(2) 0.8866(2) 0.0274(10) Uani 1 1 d . . . . .
H23 H -0.230330 0.459525 0.898359 0.033 Uiso 1 1 calc R . . . .
C24 C -0.1600(4) 0.5228(2) 0.9328(2) 0.0267(10) Uani 1 1 d . . . . .
C25 C -0.1787(4) 0.5068(2) 1.0001(2) 0.0268(10) Uani 1 1 d . . . . .
H25A H -0.193771 0.537272 1.025304 0.032 Uiso 1 1 calc R . . . .
H25B H -0.245277 0.484615 1.002230 0.032 Uiso 1 1 calc R . . . .
C26 C -0.0781(4) 0.47859(19) 1.0273(2) 0.0250(10) Uani 1 1 d . . . . .
C27 C -0.0708(4) 0.4263(2) 1.0221(2) 0.0271(10) Uani 1 1 d . . . . .
C28 C -0.1556(7) 0.3492(3) 0.9896(5) 0.073(3) Uani 1 1 d . . . . .
H28A H -0.212534 0.337129 0.960590 0.109 Uiso 1 1 calc GR . . . .
H28B H -0.171453 0.335893 1.030873 0.109 Uiso 1 1 calc GR . . . .
H28C H -0.081806 0.337448 0.976323 0.109 Uiso 1 1 calc GR . . . .
C29 C 0.0196(4) 0.4001(2) 1.0468(2) 0.0300(11) Uani 1 1 d . . . . .
H29 H 0.023797 0.364301 1.042487 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1048(4) 0.4262(2) 1.0781(2) 0.0257(10) Uani 1 1 d . . . . .
C31 C 0.0967(4) 0.4784(2) 1.0844(2) 0.0273(10) Uani 1 1 d . . . . .
C32 C 0.1745(5) 0.5548(2) 1.1247(3) 0.0382(12) Uani 1 1 d . . . . .
H32A H 0.157659 0.571268 1.085254 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.245347 0.567831 1.140967 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.114499 0.561905 1.154080 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.0047(4) 0.5042(2) 1.0591(2) 0.0257(10) Uani 1 1 d . . . . .
H33 H -0.000638 0.539927 1.063973 0.031 Uiso 1 1 calc R . . . .
C34 C 0.2061(4) 0.3975(2) 1.1025(2) 0.0325(11) Uani 1 1 d . . . . .
H34A H 0.238887 0.416328 1.137712 0.039 Uiso 1 1 calc R . . . .
H34B H 0.182383 0.363828 1.117598 0.039 Uiso 1 1 calc R . . . .
C35 C 0.2931(4) 0.3910(2) 1.0532(2) 0.0285(10) Uani 1 1 d . . . . .
C36 C 0.2929(4) 0.3493(2) 1.0138(2) 0.0302(11) Uani 1 1 d . . . . .
C37 C 0.2060(8) 0.2712(3) 0.9853(5) 0.076(3) Uani 1 1 d . . . . .
H37A H 0.195413 0.281345 0.942185 0.114 Uiso 1 1 calc GR . . . .
H37B H 0.144841 0.248781 0.997727 0.114 Uiso 1 1 calc GR . . . .
H37C H 0.277317 0.253220 0.989562 0.114 Uiso 1 1 calc GR . . . .
C38 C 0.3727(4) 0.3448(2) 0.9684(2) 0.0289(10) Uani 1 1 d . . . . .
H38 H 0.370831 0.316117 0.941987 0.035 Uiso 1 1 calc R . . . .
C39 C 0.4559(4) 0.3809(2) 0.9601(2) 0.0271(10) Uani 1 1 d . . . . .
C40 C 0.4543(4) 0.4232(2) 0.9988(3) 0.0312(11) Uani 1 1 d . . . . .
C41 C 0.5189(5) 0.5083(2) 1.0129(3) 0.0450(14) Uani 1 1 d . . . . .
H41A H 0.570771 0.532467 0.994100 0.068 Uiso 1 1 calc GR . . . .
H41B H 0.531495 0.507349 1.057595 0.068 Uiso 1 1 calc GR . . . .
H41C H 0.441902 0.518857 1.004472 0.068 Uiso 1 1 calc GR . . . .
C42 C 0.3760(4) 0.42762(19) 1.0451(2) 0.0270(10) Uani 1 1 d . . . . .
H42 H 0.378556 0.456065 1.071895 0.032 Uiso 1 1 calc R . . . .
C43 C 0.5407(4) 0.3754(2) 0.9087(2) 0.0329(11) Uani 1 1 d . . . . .
H43A H 0.557271 0.338987 0.902445 0.039 Uiso 1 1 calc R . . . .
H43B H 0.610981 0.392461 0.920875 0.039 Uiso 1 1 calc R . . . .
C44 C -0.1049(4) 0.5676(2) 0.9156(2) 0.0288(10) Uani 1 1 d . . . . .
C45 C -0.0862(5) 0.5764(2) 0.8527(2) 0.0307(11) Uani 1 1 d . . . . .
H45 H -0.051080 0.607235 0.841068 0.037 Uiso 1 1 calc R . . . .
C46 C -0.0585(4) 0.6048(2) 0.9606(2) 0.0298(11) Uani 1 1 d . . . . .
C47 C 0.0539(5) 0.6193(2) 0.9546(2) 0.0318(11) Uani 1 1 d . . . . .
H47 H 0.096065 0.607383 0.920479 0.038 Uiso 1 1 calc R . . . .
C48 C 0.1039(5) 0.6506(2) 0.9977(2) 0.0324(11) Uani 1 1 d . . . . .
H48 H 0.179714 0.660261 0.992425 0.039 Uiso 1 1 calc R . . . .
C49 C 0.0459(4) 0.66808(19) 1.0482(2) 0.0290(10) Uani 1 1 d . . . . .
C50 C 0.1031(4) 0.69775(19) 1.0975(2) 0.0295(10) Uani 1 1 d . . . . .
C51 C 0.0765(5) 0.6909(2) 1.1594(3) 0.0392(13) Uani 1 1 d . . . . .
H51 H 0.019113 0.667887 1.170836 0.047 Uiso 1 1 calc R . . . .
C52 C 0.1334(6) 0.7173(3) 1.2034(3) 0.0472(15) Uani 1 1 d . . . . .
H52 H 0.113973 0.711287 1.245227 0.057 Uiso 1 1 calc R . . . .
C53 C 0.2382(6) 0.7570(2) 1.1326(3) 0.0464(15) Uani 1 1 d . . . . .
H53 H 0.295053 0.780670 1.122447 0.056 Uiso 1 1 calc R . . . .
C54 C 0.1876(5) 0.7321(2) 1.0853(3) 0.0364(12) Uani 1 1 d . . . . .
H54 H 0.210152 0.738241 1.044016 0.044 Uiso 1 1 calc R . . . .
C55 C -0.0681(4) 0.65653(19) 1.0528(2) 0.0300(11) Uani 1 1 d . . . . .
H55 H -0.111179 0.669995 1.085637 0.036 Uiso 1 1 calc R . . . .
C56 C -0.1179(4) 0.62529(19) 1.0090(2) 0.0287(10) Uani 1 1 d . . . . .
H56 H -0.195222 0.617815 1.012470 0.034 Uiso 1 1 calc R . . . .
C57 C -0.2089(4) 0.4582(2) 0.7794(2) 0.0305(11) Uani 1 1 d . . . . .
C58 C -0.2743(4) 0.4687(2) 0.7273(2) 0.0305(11) Uani 1 1 d . . . . .
H58 H -0.298634 0.502365 0.719775 0.037 Uiso 1 1 calc R . . . .
C59 C -0.3040(5) 0.4306(2) 0.6867(2) 0.0342(12) Uani 1 1 d . . . . .
H59 H -0.347245 0.438663 0.651215 0.041 Uiso 1 1 calc R . . . .
C60 C -0.2712(5) 0.3803(2) 0.6969(2) 0.0369(12) Uani 1 1 d . . . . .
C61 C -0.3009(6) 0.3397(3) 0.6525(3) 0.0478(16) Uani 1 1 d . . . . .
C62 C -0.4004(6) 0.3395(3) 0.6187(3) 0.0531(17) Uani 1 1 d . . . . .
H62 H -0.453920 0.365786 0.623536 0.064 Uiso 1 1 calc R . . . .
C63 C -0.4192(8) 0.2995(4) 0.5775(3) 0.070(2) Uani 1 1 d . . . . .
H63 H -0.488053 0.299905 0.555531 0.084 Uiso 1 1 calc R . . . .
C64 C -0.2570(11) 0.2620(3) 0.5995(4) 0.083(3) Uani 1 1 d . . . . .
H64 H -0.207293 0.234191 0.594861 0.100 Uiso 1 1 calc R . . . .
C65 C -0.2267(8) 0.2998(3) 0.6401(4) 0.061(2) Uani 1 1 d . . . . .
H65 H -0.155621 0.298811 0.659734 0.073 Uiso 1 1 calc R . . . .
C66 C -0.2090(5) 0.3695(2) 0.7493(3) 0.0395(13) Uani 1 1 d . . . . .
H66 H -0.186389 0.335641 0.757685 0.047 Uiso 1 1 calc R . . . .
C67 C -0.1799(5) 0.4082(2) 0.7894(2) 0.0370(12) Uani 1 1 d . . . . .
H67 H -0.138204 0.400041 0.825430 0.044 Uiso 1 1 calc R . . . .
C68 C 0.4965(6) 0.2871(3) 0.7710(3) 0.0497(16) Uani 1 1 d . . . . .
H68A H 0.476825 0.296975 0.728743 0.075 Uiso 1 1 calc GR . . . .
H68B H 0.479396 0.251156 0.777049 0.075 Uiso 1 1 calc GR . . . .
H68C H 0.576444 0.292856 0.777893 0.075 Uiso 1 1 calc GR . . . .
O9 O 1.0517(3) 0.54009(15) 1.2750(2) 0.0409(9) Uani 1 1 d . . . . .
O10 O 0.7575(4) 0.69707(18) 1.2296(3) 0.0541(12) Uani 1 1 d . . . . .
O11 O 0.7013(3) 0.50435(18) 1.14482(19) 0.0451(10) Uani 1 1 d . . . . .
O12 O 0.3678(3) 0.60437(15) 1.2723(2) 0.0412(9) Uani 1 1 d . . . . .
O13 O 0.6406(3) 0.40115(17) 1.48729(18) 0.0416(9) Uani 1 1 d . . . . .
O14 O 0.6716(5) 0.58844(19) 1.6001(2) 0.0583(13) Uani 1 1 d . . . . .
O15 O 1.0013(4) 0.48208(18) 1.4895(2) 0.0497(11) Uani 1 1 d . . . . .
O16 O 0.9669(5) 0.68617(19) 1.4368(2) 0.0584(13) Uani 1 1 d . . . . .
N3 N 0.1298(10) 0.7426(3) 1.6785(4) 0.097(3) Uani 1 1 d . . . . .
N4 N 0.6728(5) 0.2451(2) 1.0552(2) 0.0421(12) Uani 1 1 d . . . . .
C69 C 0.9755(4) 0.5790(2) 1.2636(2) 0.0306(11) Uani 1 1 d . . . . .
C70 C 0.9869(4) 0.6218(2) 1.2987(2) 0.0336(11) Uani 1 1 d . . . . .
C71 C 0.9134(4) 0.6621(2) 1.2874(3) 0.0345(12) Uani 1 1 d . . . . .
H71 H 0.919722 0.692392 1.310721 0.041 Uiso 1 1 calc R . . . .
C72 C 0.8311(4) 0.6579(2) 1.2420(3) 0.0362(12) Uani 1 1 d . . . . .
C73 C 0.7842(8) 0.7464(3) 1.2530(7) 0.101(4) Uani 1 1 d . . . . .
H73A H 0.738965 0.771890 1.231598 0.151 Uiso 1 1 calc GR . . . .
H73B H 0.863619 0.753421 1.246225 0.151 Uiso 1 1 calc GR . . . .
H73C H 0.768301 0.747637 1.297317 0.151 Uiso 1 1 calc GR . . . .
C74 C 0.8194(4) 0.6147(2) 1.2080(2) 0.0343(12) Uani 1 1 d . . . . .
C75 C 0.8939(4) 0.5744(2) 1.2188(2) 0.0330(11) Uani 1 1 d . . . . .
H75 H 0.888074 0.544139 1.195267 0.040 Uiso 1 1 calc R . . . .
C76 C 0.7287(5) 0.6085(2) 1.1596(3) 0.0380(13) Uani 1 1 d . . . . .
H76A H 0.759190 0.589803 1.123915 0.046 Uiso 1 1 calc R . . . .
H76B H 0.704768 0.642398 1.145057 0.046 Uiso 1 1 calc R . . . .
C77 C 0.6274(4) 0.5800(2) 1.1850(2) 0.0336(12) Uani 1 1 d . . . . .
C78 C 0.6157(4) 0.5275(2) 1.1768(2) 0.0336(12) Uani 1 1 d . . . . .
C79 C 0.6978(7) 0.4499(3) 1.1416(4) 0.063(2) Uani 1 1 d . . . . .
H79A H 0.762266 0.437611 1.118243 0.095 Uiso 1 1 calc GR . . . .
H79B H 0.628719 0.439258 1.121018 0.095 Uiso 1 1 calc GR . . . .
H79C H 0.700077 0.435847 1.183418 0.095 Uiso 1 1 calc GR . . . .
C80 C 0.5238(4) 0.5023(2) 1.1998(2) 0.0316(11) Uani 1 1 d . . . . .
H80 H 0.517351 0.466809 1.193857 0.038 Uiso 1 1 calc R . . . .
C81 C 0.4399(4) 0.5282(2) 1.2316(2) 0.0259(10) Uani 1 1 d . . . . .
C82 C 0.4524(5) 0.5807(2) 1.2401(2) 0.0318(11) Uani 1 1 d . . . . .
C83 C 0.3735(7) 0.6581(3) 1.2791(5) 0.072(3) Uani 1 1 d . . . . .
H83A H 0.383504 0.673811 1.238538 0.107 Uiso 1 1 calc GR . . . .
H83B H 0.436842 0.666905 1.305780 0.107 Uiso 1 1 calc GR . . . .
H83C H 0.304135 0.670480 1.297637 0.107 Uiso 1 1 calc GR . . . .
C84 C 0.5458(5) 0.6057(2) 1.2160(2) 0.0343(12) Uani 1 1 d . . . . .
H84 H 0.552506 0.641334 1.221372 0.041 Uiso 1 1 calc R . . . .
C85 C 0.3396(4) 0.5000(2) 1.2570(2) 0.0267(10) Uani 1 1 d . . . . .
H85A H 0.324270 0.470098 1.230767 0.032 Uiso 1 1 calc R . . . .
H85B H 0.273347 0.522392 1.255280 0.032 Uiso 1 1 calc R . . . .
C86 C 0.3579(4) 0.48260(19) 1.3233(2) 0.0243(10) Uani 1 1 d . . . . .
C87 C 0.4123(4) 0.43750(19) 1.3397(2) 0.0254(10) Uani 1 1 d . . . . .
C88 C 0.4340(4) 0.4280(2) 1.4030(2) 0.0269(10) Uani 1 1 d . . . . .
H88 H 0.470763 0.397440 1.414251 0.032 Uiso 1 1 calc R . . . .
C89 C 0.4034(4) 0.46167(19) 1.4489(2) 0.0245(9) Uani 1 1 d . . . . .
C90 C 0.4403(5) 0.4493(2) 1.5147(2) 0.0303(11) Uani 1 1 d . . . . .
H90A H 0.443968 0.412038 1.519740 0.036 Uiso 1 1 calc R . . . .
H90B H 0.384029 0.462414 1.543970 0.036 Uiso 1 1 calc R . . . .
C91 C 0.5546(5) 0.4722(2) 1.5305(2) 0.0329(11) Uani 1 1 d . . . . .
C92 C 0.6516(5) 0.4475(2) 1.5163(2) 0.0343(12) Uani 1 1 d . . . . .
C93 C 0.7412(7) 0.3716(3) 1.4783(4) 0.0589(18) Uani 1 1 d . . . . .
H93A H 0.792262 0.390078 1.451195 0.088 Uiso 1 1 calc GR . . . .
H93B H 0.721813 0.339014 1.459467 0.088 Uiso 1 1 calc GR . . . .
H93C H 0.777498 0.365727 1.518253 0.088 Uiso 1 1 calc GR . . . .
C94 C 0.7546(5) 0.4701(3) 1.5307(2) 0.0411(14) Uani 1 1 d . . . . .
H94 H 0.821710 0.452712 1.520817 0.049 Uiso 1 1 calc R . . . .
C95 C 0.7611(5) 0.5160(3) 1.5582(2) 0.0389(13) Uani 1 1 d . . . . .
C96 C 0.6623(5) 0.5414(3) 1.5724(2) 0.0421(14) Uani 1 1 d . . . . .
C97 C 0.5760(9) 0.6122(4) 1.6190(6) 0.096(4) Uani 1 1 d . . . . .
H97A H 0.540079 0.628667 1.583580 0.144 Uiso 1 1 calc GR . . . .
H97B H 0.594607 0.637724 1.650151 0.144 Uiso 1 1 calc GR . . . .
H97C H 0.524805 0.587186 1.636703 0.144 Uiso 1 1 calc GR . . . .
C98 C 0.5601(5) 0.5192(2) 1.5584(2) 0.0345(12) Uani 1 1 d . . . . .
H98 H 0.492973 0.536639 1.568121 0.041 Uiso 1 1 calc R . . . .
C99 C 0.8750(5) 0.5399(3) 1.5724(3) 0.0512(17) Uani 1 1 d . . . . .
H99A H 0.865346 0.566702 1.603875 0.061 Uiso 1 1 calc R . . . .
H99B H 0.925090 0.513714 1.589929 0.061 Uiso 1 1 calc R . . . .
C100 C 0.9291(5) 0.5626(3) 1.5158(3) 0.0437(15) Uani 1 1 d . . . . .
C101 C 0.9903(5) 0.5321(3) 1.4743(3) 0.0402(13) Uani 1 1 d . . . . .
C102 C 1.0490(7) 0.4495(3) 1.4459(4) 0.064(2) Uani 1 1 d . . . . .
H10A H 1.007101 0.451823 1.407092 0.096 Uiso 1 1 calc GR . . . .
H10B H 1.046361 0.414655 1.461287 0.096 Uiso 1 1 calc GR . . . .
H10C H 1.126838 0.459370 1.438844 0.096 Uiso 1 1 calc GR . . . .
C103 C 1.0376(4) 0.5532(2) 1.4217(3) 0.0361(12) Uani 1 1 d . . . . .
H103 H 1.076804 0.532050 1.393703 0.043 Uiso 1 1 calc R . . . .
C104 C 1.0285(4) 0.6050(2) 1.4092(2) 0.0358(12) Uani 1 1 d . . . . .
C105 C 0.9723(5) 0.6352(2) 1.4510(3) 0.0408(13) Uani 1 1 d . . . . .
C106 C 0.9313(10) 0.7189(4) 1.4836(5) 0.084(3) Uani 1 1 d . . . . .
H10D H 0.849980 0.722894 1.481237 0.126 Uiso 1 1 calc GR . . . .
H10E H 0.967229 0.751940 1.478580 0.126 Uiso 1 1 calc GR . . . .
H10F H 0.951677 0.704602 1.523847 0.126 Uiso 1 1 calc GR . . . .
C107 C 0.9230(5) 0.6145(3) 1.5036(3) 0.0420(14) Uani 1 1 d . . . . .
H107 H 0.884686 0.636008 1.531586 0.050 Uiso 1 1 calc R . . . .
C108 C 1.0743(5) 0.6266(2) 1.3499(3) 0.0374(12) Uani 1 1 d . . . . .
H10G H 1.142837 0.608024 1.338040 0.045 Uiso 1 1 calc R . . . .
H10H H 1.094061 0.662667 1.355866 0.045 Uiso 1 1 calc R . . . .
C109 C 0.3482(4) 0.5065(2) 1.4328(2) 0.0256(10) Uani 1 1 d . . . . .
C110 C 0.3272(4) 0.5155(2) 1.3700(2) 0.0259(10) Uani 1 1 d . . . . .
H110 H 0.289834 0.545963 1.358894 0.031 Uiso 1 1 calc R . . . .
C111 C 0.3113(4) 0.5459(2) 1.4772(2) 0.0276(10) Uani 1 1 d . . . . .
C112 C 0.2465(4) 0.5353(2) 1.5289(2) 0.0295(10) Uani 1 1 d . . . . .
H112 H 0.227938 0.501127 1.538018 0.035 Uiso 1 1 calc R . . . .
C113 C 0.2084(4) 0.5737(2) 1.5673(2) 0.0293(11) Uani 1 1 d . . . . .
H113 H 0.163556 0.565665 1.601970 0.035 Uiso 1 1 calc R . . . .
C114 C 0.2361(5) 0.6243(2) 1.5549(2) 0.0349(12) Uani 1 1 d . . . . .
C115 C 0.1972(6) 0.6653(2) 1.5969(3) 0.0435(14) Uani 1 1 d . . . . .
C116 C 0.0995(6) 0.6619(3) 1.6293(3) 0.0441(14) Uani 1 1 d . . . . .
H116 H 0.053500 0.632815 1.624993 0.053 Uiso 1 1 calc R . . . .
C117 C 0.0679(8) 0.7003(3) 1.6680(3) 0.066(2) Uani 1 1 d . . . . .
H117 H -0.001539 0.697124 1.688739 0.079 Uiso 1 1 calc R . . . .
C118 C 0.2265(12) 0.7453(3) 1.6469(5) 0.101(4) Uani 1 1 d . . . . .
H118 H 0.273152 0.773901 1.653470 0.122 Uiso 1 1 calc R . . . .
C119 C 0.2615(11) 0.7088(3) 1.6055(5) 0.091(4) Uani 1 1 d . . . . .
H119 H 0.328785 0.713408 1.583030 0.110 Uiso 1 1 calc R . . . .
C120 C 0.3010(5) 0.6354(2) 1.5024(3) 0.0381(12) Uani 1 1 d . . . . .
H120 H 0.318761 0.669628 1.492916 0.046 Uiso 1 1 calc R . . . .
C121 C 0.3385(5) 0.5973(2) 1.4653(2) 0.0316(11) Uani 1 1 d . . . . .
H121 H 0.383663 0.605303 1.430701 0.038 Uiso 1 1 calc R . . . .
C122 C 0.4534(4) 0.39991(19) 1.2943(2) 0.0276(10) Uani 1 1 d . . . . .
C123 C 0.3850(4) 0.3791(2) 1.2485(2) 0.0294(10) Uani 1 1 d . . . . .
H123 H 0.307551 0.386855 1.248435 0.035 Uiso 1 1 calc R . . . .
C124 C 0.4269(5) 0.3475(2) 1.2033(2) 0.0338(11) Uani 1 1 d . . . . .
H124 H 0.378979 0.334858 1.171832 0.041 Uiso 1 1 calc R . . . .
C125 C 0.5409(4) 0.3340(2) 1.2040(2) 0.0298(11) Uani 1 1 d . . . . .
C126 C 0.5879(5) 0.3036(2) 1.1529(2) 0.0325(11) Uani 1 1 d . . . . .
C127 C 0.5496(5) 0.3093(2) 1.0931(2) 0.0349(12) Uani 1 1 d . . . . .
H127 H 0.493343 0.333596 1.083947 0.042 Uiso 1 1 calc R . . . .
C128 C 0.5935(6) 0.2795(2) 1.0466(3) 0.0418(14) Uani 1 1 d . . . . .
H128 H 0.565000 0.283936 1.005990 0.050 Uiso 1 1 calc R . . . .
C129 C 0.7111(6) 0.2399(3) 1.1126(3) 0.0483(16) Uani 1 1 d . . . . .
H129 H 0.769187 0.216022 1.119827 0.058 Uiso 1 1 calc R . . . .
C130 C 0.6704(6) 0.2675(3) 1.1628(3) 0.0474(16) Uani 1 1 d . . . . .
H130 H 0.698954 0.261692 1.203154 0.057 Uiso 1 1 calc R . . . .
C131 C 0.6073(4) 0.3520(2) 1.2515(2) 0.0318(11) Uani 1 1 d . . . . .
H131 H 0.683349 0.341837 1.253968 0.038 Uiso 1 1 calc R . . . .
C132 C 0.5645(4) 0.3846(2) 1.2958(2) 0.0316(11) Uani 1 1 d . . . . .
H132 H 0.612051 0.396707 1.327696 0.038 Uiso 1 1 calc R . . . .
C133 C 1.0279(6) 0.4919(2) 1.2537(3) 0.0457(14) Uani 1 1 d . . . . .
H13A H 1.030777 0.491599 1.208565 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.953087 0.481958 1.267321 0.069 Uiso 1 1 calc GR . . . .
H13C H 1.083117 0.468002 1.270193 0.069 Uiso 1 1 calc GR . . . .
C134 C 0.6504(18) 0.6431(8) 1.4069(12) 0.174(6) Uani 1 1 d . U . . .
H13D H 0.648418 0.635281 1.451502 0.209 Uiso 1 1 calc R . . . .
H13E H 0.729816 0.651325 1.399162 0.209 Uiso 1 1 calc R . . . .
C135 C 0.6513(18) 0.5949(7) 1.3855(10) 0.161(5) Uani 1 1 d . U . . .
H13F H 0.592966 0.579780 1.411973 0.193 Uiso 1 1 calc R . . . .
H13G H 0.613775 0.599849 1.345220 0.193 Uiso 1 1 calc R . . . .
C136 C 0.7082(18) 0.5565(8) 1.3739(10) 0.162(6) Uani 1 1 d . U . . .
H13H H 0.755605 0.555299 1.411367 0.195 Uiso 1 1 calc R . . . .
H13I H 0.758085 0.570380 1.341749 0.195 Uiso 1 1 calc R . . . .
C137 C 0.7097(13) 0.5049(5) 1.3574(5) 0.108(4) Uani 1 1 d . U . . .
H13J H 0.717480 0.484131 1.394572 0.162 Uiso 1 1 calc GR . . . .
H13K H 0.772860 0.498496 1.329825 0.162 Uiso 1 1 calc GR . . . .
H13L H 0.639785 0.496266 1.336216 0.162 Uiso 1 1 calc GR . . . .
C138 C 0.615(2) 0.6859(10) 1.4097(15) 0.234(10) Uani 1 1 d . U . . .
H13M H 0.660176 0.707830 1.382941 0.351 Uiso 1 1 calc GR . . . .
H13N H 0.620516 0.698021 1.452320 0.351 Uiso 1 1 calc GR . . . .
H13O H 0.537306 0.686599 1.396102 0.351 Uiso 1 1 calc GR . . . .
C139 C 0.1014(8) 0.4005(6) 0.8782(5) 0.097(4) Uani 1 1 d . . . . .
H13P H 0.024513 0.414345 0.877566 0.116 Uiso 1 1 calc R . . . .
H13Q H 0.114817 0.386891 0.920130 0.116 Uiso 1 1 calc R . . . .
C140 C 0.1773(8) 0.4417(4) 0.8686(4) 0.070(2) Uani 1 1 d . . . . .
H14D H 0.162828 0.455814 0.827071 0.083 Uiso 1 1 calc R . . . .
H14E H 0.254120 0.427799 0.868456 0.083 Uiso 1 1 calc R . . . .
C141 C 0.1745(9) 0.4839(6) 0.9130(5) 0.108(5) Uani 1 1 d . . . . .
H14F H 0.100206 0.500283 0.910196 0.130 Uiso 1 1 calc R . . . .
H14G H 0.181572 0.469622 0.955087 0.130 Uiso 1 1 calc R . . . .
C142 C 0.2575(10) 0.5219(5) 0.9058(6) 0.098(4) Uani 1 1 d . . . . .
H14H H 0.254112 0.535435 0.863763 0.147 Uiso 1 1 calc GR . . . .
H14I H 0.331436 0.507204 0.913338 0.147 Uiso 1 1 calc GR . . . .
H14J H 0.244080 0.549328 0.935359 0.147 Uiso 1 1 calc GR . . . .
C143 C 0.1054(10) 0.3569(6) 0.8337(6) 0.106(4) Uani 1 1 d . . . . .
H14K H 0.062461 0.365377 0.796603 0.159 Uiso 1 1 calc GR . . . .
H14L H 0.073297 0.326685 0.853118 0.159 Uiso 1 1 calc GR . . . .
H14M H 0.183232 0.350071 0.822434 0.159 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 110.7(4) . . ?
Cl1 C1 Cl3 111.7(4) . . ?
Cl3 C1 Cl2 110.0(4) . . ?
Cl4 C2 Cl6 106.1(6) . . ?
Cl5 C2 Cl4 109.9(5) . . ?
Cl5 C2 Cl6 111.5(5) . . ?
Cl7 C3 Cl9 107.3(11) . . ?
Cl8 C3 Cl7 117.2(11) . . ?
Cl8 C3 Cl9 107.9(11) . . ?
C4 O1 C68 113.0(5) . . ?
C7 O2 C8 118.7(5) . . ?
C13 O3 C14 116.9(6) . . ?
C17 O4 C18 118.0(5) . . ?
C27 O5 C28 117.3(5) . . ?
C31 O6 C32 117.1(4) . . ?
C36 O7 C37 116.7(5) . . ?
C40 O8 C41 116.2(4) . . ?
C52 N1 C53 114.1(5) . . ?
C63 N2 C64 114.4(7) . . ?
C5 C4 O1 118.8(5) . . ?
C5 C4 C10 120.5(5) . . ?
C10 C4 O1 120.7(5) . . ?
C4 C5 C6 118.3(5) . . ?
C4 C5 C43 122.2(5) . . ?
C6 C5 C43 119.5(5) . . ?
C7 C6 C5 120.6(5) . . ?
O2 C7 C6 122.7(6) . . ?
O2 C7 C9 116.3(5) . . ?
C6 C7 C9 120.9(5) . . ?
C7 C9 C11 122.1(5) . . ?
C10 C9 C7 118.4(5) . . ?
C10 C9 C11 119.5(6) . . ?
C9 C10 C4 121.2(6) . . ?
C12 C11 C9 111.8(4) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 C19 118.5(5) . . ?
C19 C12 C11 119.5(5) . . ?
C12 C13 O3 116.2(5) . . ?
C12 C13 C15 120.9(5) . . ?
C15 C13 O3 122.9(6) . . ?
C13 C15 C16 121.7(5) . . ?
C15 C16 C20 120.8(5) . . ?
C17 C16 C15 117.5(5) . . ?
C17 C16 C20 121.6(5) . . ?
O4 C17 C16 116.4(5) . . ?
O4 C17 C19 122.1(5) . . ?
C16 C17 C19 121.5(5) . . ?
C17 C19 C12 119.8(6) . . ?
C16 C20 C21 112.6(4) . . ?
C22 C21 C20 124.0(5) . . ?
C45 C21 C20 118.2(5) . . ?
C45 C21 C22 117.7(4) . . ?
C21 C22 C57 122.8(4) . . ?
C23 C22 C21 118.1(5) . . ?
C23 C22 C57 119.0(5) . . ?
C22 C23 C24 124.2(5) . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 C44 118.1(4) . . ?
C44 C24 C25 123.7(4) . . ?
C26 C25 C24 112.6(4) . . ?
C27 C26 C25 120.1(5) . . ?
C33 C26 C25 121.0(5) . . ?
C33 C26 C27 118.9(5) . . ?
O5 C27 C26 116.5(5) . . ?
O5 C27 C29 122.7(5) . . ?
C26 C27 C29 120.8(5) . . ?
C27 C29 C30 120.4(5) . . ?
C29 C30 C34 120.0(5) . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 C34 121.0(5) . . ?
O6 C31 C30 116.1(4) . . ?
O6 C31 C33 123.9(5) . . ?
C30 C31 C33 119.9(5) . . ?
C26 C33 C31 121.1(5) . . ?
C35 C34 C30 111.2(4) . . ?
C36 C35 C34 121.8(5) . . ?
C36 C35 C42 118.0(5) . . ?
C42 C35 C34 120.3(5) . . ?
O7 C36 C35 115.2(5) . . ?
C38 C36 O7 124.4(5) . . ?
C38 C36 C35 120.4(5) . . ?
C36 C38 C39 122.1(5) . . ?
C38 C39 C40 117.3(5) . . ?
C38 C39 C43 120.6(5) . . ?
C40 C39 C43 122.0(5) . . ?
C39 C40 O8 115.3(5) . . ?
C42 C40 O8 123.6(5) . . ?
C42 C40 C39 121.0(5) . . ?
C40 C42 C35 121.2(5) . . ?
C39 C43 C5 111.8(4) . . ?
C24 C44 C46 123.7(4) . . ?
C45 C44 C24 118.4(5) . . ?
C45 C44 C46 117.8(5) . . ?
C21 C45 C44 123.4(5) . . ?
C47 C46 C44 118.2(5) . . ?
C56 C46 C44 124.4(5) . . ?
C56 C46 C47 117.4(5) . . ?
C48 C47 C46 120.8(5) . . ?
C49 C48 C47 121.3(5) . . ?
C48 C49 C50 121.0(5) . . ?
C48 C49 C55 118.4(5) . . ?
C55 C49 C50 120.6(5) . . ?
C51 C50 C49 121.1(5) . . ?
C54 C50 C49 122.9(5) . . ?
C54 C50 C51 116.0(5) . . ?
C52 C51 C50 119.6(5) . . ?
N1 C52 C51 125.3(6) . . ?
N1 C53 C54 125.3(6) . . ?
C53 C54 C50 119.8(5) . . ?
C56 C55 C49 119.7(5) . . ?
C46 C56 C55 122.1(5) . . ?
C58 C57 C22 123.1(5) . . ?
C67 C57 C22 119.8(5) . . ?
C67 C57 C58 117.1(5) . . ?
C59 C58 C57 120.8(5) . . ?
C58 C59 C60 121.1(5) . . ?
C59 C60 C61 121.0(5) . . ?
C66 C60 C59 118.3(5) . . ?
C66 C60 C61 120.7(6) . . ?
C62 C61 C60 123.1(7) . . ?
C62 C61 C65 115.9(6) . . ?
C65 C61 C60 121.0(6) . . ?
C61 C62 C63 118.2(8) . . ?
N2 C63 C62 126.6(8) . . ?
N2 C64 C65 124.8(9) . . ?
C64 C65 C61 120.0(8) . . ?
C60 C66 C67 119.7(5) . . ?
C57 C67 C66 122.9(5) . . ?
C133 O9 C69 119.0(5) . . ?
C72 O10 C73 118.0(6) . . ?
C78 O11 C79 116.4(5) . . ?
C82 O12 C83 117.9(5) . . ?
C92 O13 C93 117.3(5) . . ?
C97 O14 C96 118.4(6) . . ?
C101 O15 C102 118.0(5) . . ?
C105 O16 C106 116.9(6) . . ?
C118 N3 C117 115.3(7) . . ?
C128 N4 C129 116.6(5) . . ?
C70 C69 O9 116.5(5) . . ?
C70 C69 C75 122.2(5) . . ?
C75 C69 O9 121.4(5) . . ?
C69 C70 C71 117.9(5) . . ?
C69 C70 C108 122.5(5) . . ?
C71 C70 C108 119.5(5) . . ?
C72 C71 C70 120.3(6) . . ?
O10 C72 C71 121.7(6) . . ?
C74 C72 O10 117.1(5) . . ?
C74 C72 C71 121.2(5) . . ?
C72 C74 C75 118.6(5) . . ?
C72 C74 C76 122.3(5) . . ?
C75 C74 C76 119.0(6) . . ?
C69 C75 C74 119.8(6) . . ?
C74 C76 C77 111.7(4) . . ?
C78 C77 C76 121.2(5) . . ?
C84 C77 C76 120.0(5) . . ?
C84 C77 C78 118.8(5) . . ?
O11 C78 C77 115.3(5) . . ?
C80 C78 O11 124.2(6) . . ?
C80 C78 C77 120.5(5) . . ?
C78 C80 C81 121.2(5) . . ?
C80 C81 C82 117.9(5) . . ?
C80 C81 C85 120.7(5) . . ?
C82 C81 C85 121.4(5) . . ?
O12 C82 C81 115.7(5) . . ?
O12 C82 C84 124.1(5) . . ?
C84 C82 C81 120.2(5) . . ?
C77 C84 C82 121.3(5) . . ?
C81 C85 C86 112.3(4) . . ?
C87 C86 C85 124.0(4) . . ?
C110 C86 C85 117.6(4) . . ?
C110 C86 C87 118.2(4) . . ?
C86 C87 C88 118.6(4) . . ?
C86 C87 C122 123.7(4) . . ?
C88 C87 C122 117.6(4) . . ?
C89 C88 C87 122.3(5) . . ?
C88 C89 C90 117.2(4) . . ?
C88 C89 C109 119.2(4) . . ?
C109 C89 C90 123.4(4) . . ?
C89 C90 C91 112.3(4) . . ?
C92 C91 C90 121.3(5) . . ?
C92 C91 C98 119.1(5) . . ?
C98 C91 C90 119.5(5) . . ?
O13 C92 C94 124.1(5) . . ?
C91 C92 O13 116.3(5) . . ?
C91 C92 C94 119.5(6) . . ?
C95 C94 C92 121.9(6) . . ?
C94 C95 C96 118.8(5) . . ?
C94 C95 C99 120.4(6) . . ?
C96 C95 C99 120.8(6) . . ?
O14 C96 C95 117.5(5) . . ?
O14 C96 C98 122.9(6) . . ?
C98 C96 C95 119.7(6) . . ?
C91 C98 C96 121.0(6) . . ?
C100 C99 C95 112.5(5) . . ?
C101 C100 C99 121.0(7) . . ?
C107 C100 C99 121.2(6) . . ?
C107 C100 C101 117.8(5) . . ?
O15 C101 C100 116.5(5) . . ?
O15 C101 C103 123.1(6) . . ?
C103 C101 C100 120.4(6) . . ?
C101 C103 C104 121.2(6) . . ?
C103 C104 C108 120.3(5) . . ?
C105 C104 C103 118.3(5) . . ?
C105 C104 C108 121.3(6) . . ?
O16 C105 C104 115.9(5) . . ?
O16 C105 C107 123.0(6) . . ?
C104 C105 C107 121.1(6) . . ?
C100 C107 C105 121.1(6) . . ?
C104 C108 C70 109.8(4) . . ?
C89 C109 C110 118.0(4) . . ?
C89 C109 C111 124.8(4) . . ?
C110 C109 C111 117.2(4) . . ?
C86 C110 C109 123.7(5) . . ?
C112 C111 C109 123.3(5) . . ?
C112 C111 C121 117.9(5) . . ?
C121 C111 C109 118.8(4) . . ?
C113 C112 C111 121.3(5) . . ?
C112 C113 C114 120.1(5) . . ?
C113 C114 C115 119.9(5) . . ?
C113 C114 C120 119.0(5) . . ?
C120 C114 C115 121.1(5) . . ?
C116 C115 C114 122.5(6) . . ?
C116 C115 C119 117.2(6) . . ?
C119 C115 C114 120.4(6) . . ?
C117 C116 C115 120.4(7) . . ?
N3 C117 C116 123.9(8) . . ?
N3 C118 C119 123.8(10) . . ?
C118 C119 C115 119.4(9) . . ?
C121 C120 C114 120.3(5) . . ?
C120 C121 C111 121.4(5) . . ?
C123 C122 C87 122.7(5) . . ?
C132 C122 C87 119.9(4) . . ?
C132 C122 C123 117.3(5) . . ?
C124 C123 C122 122.0(5) . . ?
C123 C124 C125 119.8(5) . . ?
C124 C125 C126 120.0(5) . . ?
C131 C125 C124 118.4(5) . . ?
C131 C125 C126 121.6(5) . . ?
C127 C126 C125 121.0(5) . . ?
C127 C126 C130 117.0(5) . . ?
C130 C126 C125 122.0(5) . . ?
C128 C127 C126 119.7(5) . . ?
N4 C128 C127 124.0(5) . . ?
N4 C129 C130 123.5(5) . . ?
C126 C130 C129 119.1(5) . . ?
C125 C131 C132 121.0(5) . . ?
C131 C132 C122 121.3(5) . . ?
C138 C134 C135 154(2) . . ?
C136 C135 C134 147(2) . . ?
C135 C136 C137 148(2) . . ?
C140 C139 C143 117.8(9) . . ?
C139 C140 C141 117.6(9) . . ?
C142 C141 C140 116.3(9) . . ?
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 1.733(7) . ?
Cl2 C1 1.767(8) . ?
Cl3 C1 1.759(8) . ?
Cl4 C2 1.766(9) . ?
Cl5 C2 1.728(10) . ?
Cl6 C2 1.771(11) . ?
Cl7 C3 1.695(19) . ?
Cl8 C3 1.656(19) . ?
Cl9 C3 1.85(2) . ?
O1 C4 1.395(7) . ?
O1 C68 1.433(7) . ?
O2 C7 1.375(7) . ?
O2 C8 1.391(9) . ?
O3 C13 1.387(7) . ?
O3 C14 1.417(10) . ?
O4 C17 1.383(7) . ?
O4 C18 1.407(8) . ?
O5 C27 1.376(6) . ?
O5 C28 1.409(8) . ?
O6 C31 1.382(6) . ?
O6 C32 1.413(7) . ?
O7 C36 1.390(7) . ?
O7 C37 1.418(8) . ?
O8 C40 1.396(6) . ?
O8 C41 1.426(7) . ?
N1 C52 1.336(8) . ?
N1 C53 1.340(8) . ?
N2 C63 1.312(13) . ?
N2 C64 1.342(13) . ?
C4 C5 1.392(8) . ?
C4 C10 1.394(8) . ?
C5 C6 1.400(8) . ?
C5 C43 1.517(7) . ?
C6 C7 1.388(8) . ?
C7 C9 1.391(9) . ?
C9 C10 1.383(9) . ?
C9 C11 1.524(7) . ?
C11 C12 1.503(8) . ?
C12 C13 1.378(9) . ?
C12 C19 1.417(9) . ?
C13 C15 1.385(8) . ?
C15 C16 1.402(8) . ?
C16 C17 1.387(8) . ?
C16 C20 1.509(8) . ?
C17 C19 1.399(8) . ?
C20 C21 1.521(7) . ?
C21 C22 1.422(8) . ?
C21 C45 1.391(8) . ?
C22 C23 1.386(7) . ?
C22 C57 1.487(7) . ?
C23 C24 1.386(7) . ?
C24 C25 1.536(6) . ?
C24 C44 1.404(7) . ?
C25 C26 1.531(7) . ?
C26 C27 1.388(7) . ?
C26 C33 1.383(7) . ?
C27 C29 1.391(7) . ?
C29 C30 1.404(7) . ?
C30 C31 1.389(7) . ?
C30 C34 1.522(7) . ?
C31 C33 1.404(7) . ?
C34 C35 1.505(7) . ?
C35 C36 1.394(8) . ?
C35 C42 1.396(8) . ?
C36 C38 1.379(8) . ?
C38 C39 1.391(8) . ?
C39 C40 1.396(7) . ?
C39 C43 1.517(7) . ?
C40 C42 1.381(8) . ?
C44 C45 1.403(7) . ?
C44 C46 1.490(8) . ?
C46 C47 1.405(8) . ?
C46 C56 1.380(7) . ?
C47 C48 1.383(8) . ?
C48 C49 1.379(7) . ?
C49 C50 1.489(7) . ?
C49 C55 1.402(8) . ?
C50 C51 1.393(7) . ?
C50 C54 1.384(8) . ?
C51 C52 1.364(9) . ?
C53 C54 1.360(9) . ?
C55 C56 1.390(8) . ?
C57 C58 1.400(7) . ?
C57 C67 1.380(8) . ?
C58 C59 1.382(8) . ?
C59 C60 1.402(9) . ?
C60 C61 1.483(8) . ?
C60 C66 1.387(8) . ?
C61 C62 1.396(10) . ?
C61 C65 1.405(11) . ?
C62 C63 1.401(11) . ?
C64 C65 1.378(11) . ?
C66 C67 1.387(8) . ?
O9 C69 1.395(7) . ?
O9 C133 1.382(8) . ?
O10 C72 1.384(7) . ?
O10 C73 1.434(11) . ?
O11 C78 1.382(7) . ?
O11 C79 1.439(9) . ?
O12 C82 1.382(7) . ?
O12 C83 1.428(8) . ?
O13 C92 1.381(7) . ?
O13 C93 1.448(8) . ?
O14 C96 1.383(8) . ?
O14 C97 1.369(12) . ?
O15 C101 1.366(8) . ?
O15 C102 1.400(10) . ?
O16 C105 1.381(8) . ?
O16 C106 1.400(10) . ?
N3 C117 1.359(14) . ?
N3 C118 1.348(15) . ?
N4 C128 1.326(8) . ?
N4 C129 1.333(8) . ?
C69 C70 1.370(8) . ?
C69 C75 1.380(8) . ?
C70 C71 1.400(8) . ?
C70 C108 1.528(8) . ?
C71 C72 1.394(8) . ?
C72 C74 1.364(9) . ?
C74 C75 1.407(8) . ?
C74 C76 1.516(7) . ?
C76 C77 1.531(7) . ?
C77 C78 1.404(9) . ?
C77 C84 1.368(8) . ?
C78 C80 1.380(8) . ?
C80 C81 1.398(7) . ?
C81 C82 1.405(8) . ?
C81 C85 1.517(7) . ?
C82 C84 1.401(8) . ?
C85 C86 1.525(6) . ?
C86 C87 1.402(7) . ?
C86 C110 1.384(7) . ?
C87 C88 1.418(7) . ?
C87 C122 1.483(7) . ?
C88 C89 1.386(7) . ?
C89 C90 1.528(6) . ?
C89 C109 1.399(7) . ?
C90 C91 1.532(8) . ?
C91 C92 1.368(8) . ?
C91 C98 1.384(8) . ?
C92 C94 1.404(9) . ?
C94 C95 1.352(10) . ?
C95 C96 1.394(9) . ?
C95 C99 1.533(8) . ?
C96 C98 1.389(8) . ?
C99 C100 1.515(8) . ?
C100 C101 1.414(10) . ?
C100 C107 1.396(10) . ?
C101 C103 1.392(8) . ?
C103 C104 1.398(9) . ?
C104 C105 1.384(9) . ?
C104 C108 1.512(7) . ?
C105 C107 1.398(9) . ?
C109 C110 1.404(7) . ?
C109 C111 1.487(7) . ?
C111 C112 1.392(7) . ?
C111 C121 1.419(8) . ?
C112 C113 1.390(7) . ?
C113 C114 1.403(8) . ?
C114 C115 1.491(8) . ?
C114 C120 1.410(8) . ?
C115 C116 1.369(9) . ?
C115 C119 1.396(12) . ?
C116 C117 1.368(9) . ?
C118 C119 1.382(11) . ?
C120 C121 1.367(8) . ?
C122 C123 1.397(7) . ?
C122 C132 1.390(7) . ?
C123 C124 1.383(7) . ?
C124 C125 1.410(8) . ?
C125 C126 1.481(7) . ?
C125 C131 1.384(8) . ?
C126 C127 1.384(7) . ?
C126 C130 1.387(8) . ?
C127 C128 1.384(8) . ?
C129 C130 1.401(8) . ?
C131 C132 1.389(7) . ?
C134 C135 1.35(2) . ?
C134 C138 1.20(3) . ?
C135 C136 1.25(2) . ?
C136 C137 1.41(2) . ?
C139 C140 1.434(16) . ?
C139 C143 1.503(16) . ?
C140 C141 1.472(14) . ?
C141 C142 1.421(18) . ?
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 179.7(5) . . . . ?
O1 C4 C5 C43 -3.0(7) . . . . ?
O1 C4 C10 C9 178.5(5) . . . . ?
O2 C7 C9 C10 175.8(5) . . . . ?
O2 C7 C9 C11 -3.0(8) . . . . ?
O3 C13 C15 C16 179.7(5) . . . . ?
O4 C17 C19 C12 -179.7(5) . . . . ?
O5 C27 C29 C30 -179.6(5) . . . . ?
O6 C31 C33 C26 178.8(4) . . . . ?
O7 C36 C38 C39 178.8(5) . . . . ?
O8 C40 C42 C35 178.5(5) . . . . ?
N1 C53 C54 C50 0.9(11) . . . . ?
N2 C64 C65 C61 5.1(15) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C4 C5 C43 C39 -94.1(6) . . . . ?
C5 C4 C10 C9 -0.2(8) . . . . ?
C5 C6 C7 O2 -177.5(5) . . . . ?
C5 C6 C7 C9 2.0(8) . . . . ?
C6 C5 C43 C39 83.2(6) . . . . ?
C6 C7 C9 C10 -3.8(8) . . . . ?
C6 C7 C9 C11 177.4(5) . . . . ?
C7 C9 C10 C4 2.9(8) . . . . ?
C7 C9 C11 C12 -83.4(7) . . . . ?
C8 O2 C7 C6 -4.2(8) . . . . ?
C8 O2 C7 C9 176.3(5) . . . . ?
C9 C11 C12 C13 -97.4(7) . . . . ?
C9 C11 C12 C19 80.4(7) . . . . ?
C10 C4 C5 C6 -1.6(8) . . . . ?
C10 C4 C5 C43 175.7(5) . . . . ?
C10 C9 C11 C12 97.8(6) . . . . ?
C11 C9 C10 C4 -178.3(5) . . . . ?
C11 C12 C13 O3 -1.8(8) . . . . ?
C11 C12 C13 C15 179.2(5) . . . . ?
C11 C12 C19 C17 -178.2(5) . . . . ?
C12 C13 C15 C16 -1.4(8) . . . . ?
C13 C12 C19 C17 -0.3(8) . . . . ?
C13 C15 C16 C17 0.3(8) . . . . ?
C13 C15 C16 C20 -179.1(5) . . . . ?
C14 O3 C13 C12 -173.0(7) . . . . ?
C14 O3 C13 C15 6.0(10) . . . . ?
C15 C16 C17 O4 179.7(4) . . . . ?
C15 C16 C17 C19 0.8(7) . . . . ?
C15 C16 C20 C21 93.3(6) . . . . ?
C16 C17 C19 C12 -0.8(8) . . . . ?
C16 C20 C21 C22 -87.0(6) . . . . ?
C16 C20 C21 C45 89.1(6) . . . . ?
C17 C16 C20 C21 -86.0(6) . . . . ?
C18 O4 C17 C16 -175.0(5) . . . . ?
C18 O4 C17 C19 4.0(8) . . . . ?
C19 C12 C13 O3 -179.6(5) . . . . ?
C19 C12 C13 C15 1.3(8) . . . . ?
C20 C16 C17 O4 -0.9(7) . . . . ?
C20 C16 C17 C19 -179.9(5) . . . . ?
C20 C21 C22 C23 173.8(5) . . . . ?
C20 C21 C22 C57 -2.8(8) . . . . ?
C20 C21 C45 C44 -173.3(5) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C21 C22 C57 C58 -54.5(7) . . . . ?
C21 C22 C57 C67 127.7(6) . . . . ?
C22 C21 C45 C44 3.1(8) . . . . ?
C22 C23 C24 C25 -175.4(5) . . . . ?
C22 C23 C24 C44 0.3(8) . . . . ?
C22 C57 C58 C59 179.5(5) . . . . ?
C22 C57 C67 C66 -179.5(5) . . . . ?
C23 C22 C57 C58 128.9(6) . . . . ?
C23 C22 C57 C67 -48.9(7) . . . . ?
C23 C24 C25 C26 90.8(6) . . . . ?
C23 C24 C44 C45 0.3(7) . . . . ?
C23 C24 C44 C46 -175.7(5) . . . . ?
C24 C25 C26 C27 -89.6(6) . . . . ?
C24 C25 C26 C33 92.5(5) . . . . ?
C24 C44 C45 C21 -2.0(8) . . . . ?
C24 C44 C46 C47 127.1(6) . . . . ?
C24 C44 C46 C56 -51.3(8) . . . . ?
C25 C24 C44 C45 175.7(5) . . . . ?
C25 C24 C44 C46 -0.3(8) . . . . ?
C25 C26 C27 O5 0.6(7) . . . . ?
C25 C26 C27 C29 -179.7(4) . . . . ?
C25 C26 C33 C31 179.7(4) . . . . ?
C26 C27 C29 C30 0.6(8) . . . . ?
C27 C26 C33 C31 1.7(7) . . . . ?
C27 C29 C30 C31 0.6(7) . . . . ?
C27 C29 C30 C34 -177.2(5) . . . . ?
C28 O5 C27 C26 -175.1(7) . . . . ?
C28 O5 C27 C29 5.1(9) . . . . ?
C29 C30 C31 O6 180.0(4) . . . . ?
C29 C30 C31 C33 -0.6(7) . . . . ?
C29 C30 C34 C35 84.5(6) . . . . ?
C30 C31 C33 C26 -0.6(7) . . . . ?
C30 C34 C35 C36 -89.2(6) . . . . ?
C30 C34 C35 C42 89.7(6) . . . . ?
C31 C30 C34 C35 -93.3(6) . . . . ?
C32 O6 C31 C30 -177.7(5) . . . . ?
C32 O6 C31 C33 2.9(7) . . . . ?
C33 C26 C27 O5 178.5(4) . . . . ?
C33 C26 C27 C29 -1.7(7) . . . . ?
C34 C30 C31 O6 -2.2(7) . . . . ?
C34 C30 C31 C33 177.2(4) . . . . ?
C34 C35 C36 O7 0.2(7) . . . . ?
C34 C35 C36 C38 179.0(5) . . . . ?
C34 C35 C42 C40 -177.8(5) . . . . ?
C35 C36 C38 C39 0.2(8) . . . . ?
C36 C35 C42 C40 1.1(7) . . . . ?
C36 C38 C39 C40 -1.5(7) . . . . ?
C36 C38 C39 C43 -178.5(5) . . . . ?
C37 O7 C36 C35 -178.2(7) . . . . ?
C37 O7 C36 C38 3.2(9) . . . . ?
C38 C39 C40 O8 -178.3(4) . . . . ?
C38 C39 C40 C42 2.7(7) . . . . ?
C38 C39 C43 C5 86.8(6) . . . . ?
C39 C40 C42 C35 -2.6(8) . . . . ?
C40 C39 C43 C5 -90.0(6) . . . . ?
C41 O8 C40 C39 162.1(5) . . . . ?
C41 O8 C40 C42 -18.9(8) . . . . ?
C42 C35 C36 O7 -178.6(4) . . . . ?
C42 C35 C36 C38 0.1(7) . . . . ?
C43 C5 C6 C7 -176.7(5) . . . . ?
C43 C39 C40 O8 -1.3(7) . . . . ?
C43 C39 C40 C42 179.7(5) . . . . ?
C44 C24 C25 C26 -84.7(6) . . . . ?
C44 C46 C47 C48 -174.9(5) . . . . ?
C44 C46 C56 C55 174.4(5) . . . . ?
C45 C21 C22 C23 -2.4(7) . . . . ?
C45 C21 C22 C57 -179.0(5) . . . . ?
C45 C44 C46 C47 -48.9(7) . . . . ?
C45 C44 C46 C56 132.7(5) . . . . ?
C46 C44 C45 C21 174.2(5) . . . . ?
C46 C47 C48 C49 0.8(8) . . . . ?
C47 C46 C56 C55 -4.0(7) . . . . ?
C47 C48 C49 C50 174.2(5) . . . . ?
C47 C48 C49 C55 -4.7(8) . . . . ?
C48 C49 C50 C51 -141.4(6) . . . . ?
C48 C49 C50 C54 36.2(8) . . . . ?
C48 C49 C55 C56 4.2(7) . . . . ?
C49 C50 C51 C52 177.6(6) . . . . ?
C49 C50 C54 C53 -178.4(6) . . . . ?
C49 C55 C56 C46 0.2(8) . . . . ?
C50 C49 C55 C56 -174.7(5) . . . . ?
C50 C51 C52 N1 0.9(11) . . . . ?
C51 C50 C54 C53 -0.6(9) . . . . ?
C52 N1 C53 C54 -0.2(11) . . . . ?
C53 N1 C52 C51 -0.7(11) . . . . ?
C54 C50 C51 C52 -0.2(9) . . . . ?
C55 C49 C50 C51 37.5(8) . . . . ?
C55 C49 C50 C54 -144.9(6) . . . . ?
C56 C46 C47 C48 3.5(8) . . . . ?
C57 C22 C23 C24 177.5(5) . . . . ?
C57 C58 C59 C60 1.1(8) . . . . ?
C58 C57 C67 C66 2.6(9) . . . . ?
C58 C59 C60 C61 -178.6(6) . . . . ?
C58 C59 C60 C66 0.6(9) . . . . ?
C59 C60 C61 C62 -33.6(9) . . . . ?
C59 C60 C61 C65 143.6(7) . . . . ?
C59 C60 C66 C67 -0.7(9) . . . . ?
C60 C61 C62 C63 179.2(6) . . . . ?
C60 C61 C65 C64 178.8(7) . . . . ?
C60 C66 C67 C57 -0.9(10) . . . . ?
C61 C60 C66 C67 178.5(6) . . . . ?
C61 C62 C63 N2 -1.1(13) . . . . ?
C62 C61 C65 C64 -3.8(11) . . . . ?
C63 N2 C64 C65 -3.9(15) . . . . ?
C64 N2 C63 C62 1.9(14) . . . . ?
C65 C61 C62 C63 1.9(10) . . . . ?
C66 C60 C61 C62 147.2(6) . . . . ?
C66 C60 C61 C65 -35.6(9) . . . . ?
C67 C57 C58 C59 -2.7(8) . . . . ?
C68 O1 C4 C5 -113.2(6) . . . . ?
C68 O1 C4 C10 68.1(7) . . . . ?
O9 C69 C70 C71 178.5(5) . . . . ?
O9 C69 C70 C108 -2.8(7) . . . . ?
O9 C69 C75 C74 -179.2(5) . . . . ?
O10 C72 C74 C75 179.1(5) . . . . ?
O10 C72 C74 C76 -1.4(8) . . . . ?
O11 C78 C80 C81 -179.8(5) . . . . ?
O12 C82 C84 C77 179.4(5) . . . . ?
O13 C92 C94 C95 178.8(5) . . . . ?
O14 C96 C98 C91 179.7(5) . . . . ?
O15 C101 C103 C104 -177.2(5) . . . . ?
O16 C105 C107 C100 179.1(6) . . . . ?
N3 C118 C119 C115 -3(2) . . . . ?
N4 C129 C130 C126 -1.9(12) . . . . ?
C69 C70 C71 C72 0.5(8) . . . . ?
C69 C70 C108 C104 -86.0(7) . . . . ?
C70 C69 C75 C74 0.1(8) . . . . ?
C70 C71 C72 O10 -179.8(5) . . . . ?
C70 C71 C72 C74 0.5(8) . . . . ?
C71 C70 C108 C104 92.7(6) . . . . ?
C71 C72 C74 C75 -1.2(8) . . . . ?
C71 C72 C74 C76 178.3(5) . . . . ?
C72 C74 C75 C69 0.9(7) . . . . ?
C72 C74 C76 C77 -97.2(7) . . . . ?
C73 O10 C72 C71 15.4(10) . . . . ?
C73 O10 C72 C74 -164.9(8) . . . . ?
C74 C76 C77 C78 -95.2(6) . . . . ?
C74 C76 C77 C84 85.2(7) . . . . ?
C75 C69 C70 C71 -0.9(8) . . . . ?
C75 C69 C70 C108 177.8(5) . . . . ?
C75 C74 C76 C77 82.3(6) . . . . ?
C76 C74 C75 C69 -178.6(5) . . . . ?
C76 C77 C78 O11 0.2(7) . . . . ?
C76 C77 C78 C80 -179.8(5) . . . . ?
C76 C77 C84 C82 -179.7(5) . . . . ?
C77 C78 C80 C81 0.1(8) . . . . ?
C78 C77 C84 C82 0.8(8) . . . . ?
C78 C80 C81 C82 -0.5(7) . . . . ?
C78 C80 C81 C85 -179.6(4) . . . . ?
C79 O11 C78 C77 173.4(6) . . . . ?
C79 O11 C78 C80 -6.7(8) . . . . ?
C80 C81 C82 O12 -179.5(4) . . . . ?
C80 C81 C82 C84 1.0(7) . . . . ?
C80 C81 C85 C86 91.8(5) . . . . ?
C81 C82 C84 C77 -1.2(8) . . . . ?
C81 C85 C86 C87 -84.7(6) . . . . ?
C81 C85 C86 C110 89.6(5) . . . . ?
C82 C81 C85 C86 -87.3(6) . . . . ?
C83 O12 C82 C81 -176.6(6) . . . . ?
C83 O12 C82 C84 2.9(9) . . . . ?
C84 C77 C78 O11 179.7(5) . . . . ?
C84 C77 C78 C80 -0.2(8) . . . . ?
C85 C81 C82 O12 -0.4(7) . . . . ?
C85 C81 C82 C84 -179.9(5) . . . . ?
C85 C86 C87 C88 173.8(5) . . . . ?
C85 C86 C87 C122 -3.4(8) . . . . ?
C85 C86 C110 C109 -174.1(4) . . . . ?
C86 C87 C88 C89 0.0(8) . . . . ?
C86 C87 C122 C123 -53.5(7) . . . . ?
C86 C87 C122 C132 125.5(5) . . . . ?
C87 C86 C110 C109 0.5(7) . . . . ?
C87 C88 C89 C90 -174.8(5) . . . . ?
C87 C88 C89 C109 0.6(8) . . . . ?
C87 C122 C123 C124 174.3(5) . . . . ?
C87 C122 C132 C131 -175.8(5) . . . . ?
C88 C87 C122 C123 129.3(5) . . . . ?
C88 C87 C122 C132 -51.6(7) . . . . ?
C88 C89 C90 C91 90.1(6) . . . . ?
C88 C89 C109 C110 -0.6(7) . . . . ?
C88 C89 C109 C111 -179.7(5) . . . . ?
C89 C90 C91 C92 -85.6(6) . . . . ?
C89 C90 C91 C98 93.0(5) . . . . ?
C89 C109 C110 C86 0.1(7) . . . . ?
C89 C109 C111 C112 -52.2(7) . . . . ?
C89 C109 C111 C121 130.9(5) . . . . ?
C90 C89 C109 C110 174.5(5) . . . . ?
C90 C89 C109 C111 -4.6(8) . . . . ?
C90 C91 C92 O13 0.0(7) . . . . ?
C90 C91 C92 C94 179.0(4) . . . . ?
C90 C91 C98 C96 -179.0(5) . . . . ?
C91 C92 C94 C95 -0.1(8) . . . . ?
C92 C91 C98 C96 -0.3(8) . . . . ?
C92 C94 C95 C96 -0.3(8) . . . . ?
C92 C94 C95 C99 -179.1(5) . . . . ?
C93 O13 C92 C91 -173.0(5) . . . . ?
C93 O13 C92 C94 8.1(8) . . . . ?
C94 C95 C96 O14 -179.5(5) . . . . ?
C94 C95 C96 C98 0.3(8) . . . . ?
C94 C95 C99 C100 77.4(8) . . . . ?
C95 C96 C98 C91 0.0(8) . . . . ?
C95 C99 C100 C101 -83.0(8) . . . . ?
C95 C99 C100 C107 98.8(7) . . . . ?
C96 C95 C99 C100 -101.4(7) . . . . ?
C97 O14 C96 C95 -174.7(8) . . . . ?
C97 O14 C96 C98 5.5(11) . . . . ?
C98 C91 C92 O13 -178.6(4) . . . . ?
C98 C91 C92 C94 0.4(7) . . . . ?
C99 C95 C96 O14 -0.6(8) . . . . ?
C99 C95 C96 C98 179.2(5) . . . . ?
C99 C100 C101 O15 -2.5(8) . . . . ?
C99 C100 C101 C103 178.6(5) . . . . ?
C99 C100 C107 C105 -179.5(5) . . . . ?
C100 C101 C103 C104 1.7(8) . . . . ?
C101 C100 C107 C105 2.3(8) . . . . ?
C101 C103 C104 C105 0.9(8) . . . . ?
C101 C103 C104 C108 -176.2(5) . . . . ?
C102 O15 C101 C100 172.1(6) . . . . ?
C102 O15 C101 C103 -8.9(9) . . . . ?
C103 C104 C105 O16 179.3(5) . . . . ?
C103 C104 C105 C107 -1.8(8) . . . . ?
C103 C104 C108 C70 86.0(6) . . . . ?
C104 C105 C107 C100 0.2(9) . . . . ?
C105 C104 C108 C70 -91.1(7) . . . . ?
C106 O16 C105 C104 -167.3(7) . . . . ?
C106 O16 C105 C107 13.7(10) . . . . ?
C107 C100 C101 O15 175.8(5) . . . . ?
C107 C100 C101 C103 -3.2(8) . . . . ?
C108 C70 C71 C72 -178.2(5) . . . . ?
C108 C104 C105 O16 -3.7(8) . . . . ?
C108 C104 C105 C107 175.3(5) . . . . ?
C109 C89 C90 C91 -85.1(6) . . . . ?
C109 C111 C112 C113 -176.2(5) . . . . ?
C109 C111 C121 C120 176.0(5) . . . . ?
C110 C86 C87 C88 -0.5(7) . . . . ?
C110 C86 C87 C122 -177.6(5) . . . . ?
C110 C109 C111 C112 128.7(5) . . . . ?
C110 C109 C111 C121 -48.2(7) . . . . ?
C111 C109 C110 C86 179.2(5) . . . . ?
C111 C112 C113 C114 -0.8(8) . . . . ?
C112 C111 C121 C120 -1.1(8) . . . . ?
C112 C113 C114 C115 -178.7(5) . . . . ?
C112 C113 C114 C120 1.2(8) . . . . ?
C113 C114 C115 C116 -30.3(9) . . . . ?
C113 C114 C115 C119 148.5(8) . . . . ?
C113 C114 C120 C121 -1.6(9) . . . . ?
C114 C115 C116 C117 179.2(6) . . . . ?
C114 C115 C119 C118 -176.9(10) . . . . ?
C114 C120 C121 C111 1.6(9) . . . . ?
C115 C114 C120 C121 178.3(6) . . . . ?
C115 C116 C117 N3 -2.0(12) . . . . ?
C116 C115 C119 C118 2.0(15) . . . . ?
C117 N3 C118 C119 1.3(18) . . . . ?
C118 N3 C117 C116 1.2(14) . . . . ?
C119 C115 C116 C117 0.3(11) . . . . ?
C120 C114 C115 C116 149.7(6) . . . . ?
C120 C114 C115 C119 -31.4(10) . . . . ?
C121 C111 C112 C113 0.7(8) . . . . ?
C122 C87 C88 C89 177.3(5) . . . . ?
C122 C123 C124 C125 2.3(8) . . . . ?
C123 C122 C132 C131 3.3(8) . . . . ?
C123 C124 C125 C126 -175.2(5) . . . . ?
C123 C124 C125 C131 1.8(8) . . . . ?
C124 C125 C126 C127 34.3(8) . . . . ?
C124 C125 C126 C130 -144.5(6) . . . . ?
C124 C125 C131 C132 -3.3(8) . . . . ?
C125 C126 C127 C128 -178.6(6) . . . . ?
C125 C126 C130 C129 179.8(6) . . . . ?
C125 C131 C132 C122 0.7(9) . . . . ?
C126 C125 C131 C132 173.6(5) . . . . ?
C126 C127 C128 N4 -0.7(10) . . . . ?
C127 C126 C130 C129 0.9(10) . . . . ?
C128 N4 C129 C130 1.4(11) . . . . ?
C129 N4 C128 C127 -0.1(10) . . . . ?
C130 C126 C127 C128 0.3(9) . . . . ?
C131 C125 C126 C127 -142.6(6) . . . . ?
C131 C125 C126 C130 38.6(9) . . . . ?
C132 C122 C123 C124 -4.8(8) . . . . ?
C133 O9 C69 C70 163.1(5) . . . . ?
C133 O9 C69 C75 -17.5(8) . . . . ?
C134 C135 C136 C137 170(3) . . . . ?
C138 C134 C135 C136 150(7) . . . . ?
C139 C140 C141 C142 174.3(11) . . . . ?
C143 C139 C140 C141 -178.9(10) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(3)
2 0.11(3)
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 0.273 0.206 0.183 252.4 58.8 ?
2 0.235 0.308 0.621 43.3 4.1 ?
3 -0.015 0.319 0.464 34.5 4.2 ?
4 -0.273 0.706 0.817 252.4 58.7 ?
5 -0.235 0.808 0.379 43.3 4.1 ?
6 0.015 0.819 0.536 34.5 4.2 ?
