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#$Date: 2021-09-03 23:25:29 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519009.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_4519009
loop_
_publ_author_name
'Mukhopadhyay, Arindam'
'Jindal, Swati'
'Maka, Vijay Kumar'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Contrasting Photochromic and Acidochromic Behaviors of Pyridyl- and
 Pyrimidylethynylated Mono- and Bis-Benzopyrans.
;
_journal_issue                   32
_journal_name_full               'ACS omega'
_journal_page_first              21113
_journal_page_last               21124
_journal_paper_doi               10.1021/acsomega.1c02948
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C72 H50 Cl12 N8 O5'
_chemical_formula_weight         1532.60
_chemical_name_systematic        Pm-MBP
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.1900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6568(9)
_cell_length_b                   27.3432(14)
_cell_length_c                   16.0488(8)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     6860.3(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53258
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.979
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.543
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         12038
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1996P)²+0.7761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.3305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6458
_reflns_number_total             12038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c02948_si_006.cif
_cod_data_source_block           Pm-MBP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519009
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.1155(7) 0.4533(5) 0.7309(5) 0.186(6) Uani 0.58 1 d D . P A 1
Cl2 Cl 1.2094(5) 0.4864(5) 0.9090(8) 0.233(7) Uani 0.58 1 d D . P A 1
Cl3 Cl 1.0260(5) 0.4921(4) 0.8434(8) 0.199(6) Uani 0.58 1 d D U P A 1
Cl1A Cl 1.1222(4) 0.4487(2) 0.7290(3) 0.0365(16) Uani 0.42 1 d D . P A 2
Cl2A Cl 1.2085(3) 0.4910(3) 0.9023(4) 0.0488(17) Uani 0.42 1 d D . P A 2
Cl3A Cl 1.0269(5) 0.5003(3) 0.8195(4) 0.089(4) Uani 0.42 1 d D . P A 2
Cl4 Cl 0.4061(9) 0.4376(4) 0.6601(7) 0.188(7) Uani 0.49 1 d D . P B 1
Cl5 Cl 0.3648(11) 0.4361(5) 0.8194(9) 0.202(10) Uani 0.49 1 d D . P B 1
Cl6 Cl 0.3150(8) 0.5172(4) 0.7015(9) 0.211(7) Uani 0.49 1 d D U P B 1
Cl4A Cl 0.4244(3) 0.43604(15) 0.6716(3) 0.0224(9) Uani 0.51 1 d D . P B 2
Cl5A Cl 0.3669(4) 0.4382(3) 0.8202(4) 0.083(4) Uani 0.51 1 d D . P B 2
Cl6A Cl 0.3073(3) 0.50962(17) 0.6789(3) 0.0393(11) Uani 0.51 1 d D . P B 2
Cl7 Cl 0.3655(5) 0.3867(2) 0.3452(4) 0.101(4) Uani 0.66 1 d D . P C 1
Cl8 Cl 0.3117(2) 0.46372(16) 0.4371(3) 0.0456(10) Uani 0.66 1 d D . P C 1
Cl9 Cl 0.4593(4) 0.4770(2) 0.3866(4) 0.0665(14) Uani 0.66 1 d D . P C 1
Cl7A Cl 0.3557(11) 0.3875(4) 0.3397(8) 0.109(9) Uani 0.34 1 d D . P C 2
Cl8A Cl 0.3111(8) 0.4734(5) 0.4142(14) 0.188(10) Uani 0.34 1 d D U P C 2
Cl9A Cl 0.4741(10) 0.4673(6) 0.3915(14) 0.170(11) Uani 0.34 1 d D U P C 2
Cl10 Cl 0.20658(19) 0.38399(9) 0.11649(18) 0.0830(9) Uani 1 1 d . . . D 1
Cl11 Cl 0.07997(18) 0.45698(10) 0.0383(2) 0.0929(9) Uani 1 1 d . . . E 1
Cl12 Cl 0.19897(16) 0.47127(9) 0.21552(16) 0.0703(7) Uani 1 1 d . . . F 1
C69 C 1.1151(3) 0.4614(3) 0.8354(4) 0.070(3) Uani 1 1 d D . . . .
H69A H 1.111999 0.428422 0.857804 0.084 Uiso 1 1 calc R U . A 1
C70 C 0.3936(4) 0.4731(2) 0.7440(4) 0.074(3) Uani 1 1 d D . . . .
H70A H 0.447988 0.489458 0.775862 0.089 Uiso 1 1 calc R U . B 1
C71 C 0.3972(4) 0.43473(19) 0.4200(5) 0.060(3) Uani 1 1 d D . . . .
H71A H 0.433304 0.421055 0.477104 0.072 Uiso 1 1 calc R U . C 1
C72 C 0.1824(7) 0.4461(3) 0.1101(7) 0.075(3) Uani 1 1 d . . . . .
H72A H 0.221791 0.462564 0.085821 0.090 Uiso 1 1 calc R U . D 1
O1 O 0.9166(2) 0.17148(13) 1.0036(3) 0.0194(9) Uani 1 1 d . . . . .
N1 N 1.2554(3) 0.1786(2) 1.3451(3) 0.0283(13) Uani 1 1 d . . . . .
C1 C 1.2913(4) 0.2203(2) 1.3864(4) 0.0247(15) Uani 1 1 d . . . . .
H1 H 1.338622 0.216786 1.437962 0.030 Uiso 1 1 calc R U . . .
O2 O 0.8207(2) 0.36016(13) 0.8960(3) 0.0198(9) Uani 1 1 d . . . . .
N2 N 1.2669(3) 0.2655(2) 1.3619(3) 0.0270(13) Uani 1 1 d . . . . .
C2 C 1.2002(4) 0.2709(2) 1.2882(4) 0.0251(15) Uani 1 1 d . . . . .
H2 H 1.182129 0.302335 1.268227 0.030 Uiso 1 1 calc R U . . .
O3 O 0.7092(3) 0.35526(13) 0.5549(3) 0.0274(10) Uani 1 1 d . . . . .
N3 N 0.4772(3) 0.35199(19) 0.5685(3) 0.0285(13) Uani 1 1 d . . . . .
C3 C 1.1558(4) 0.2308(2) 1.2392(4) 0.0207(14) Uani 1 1 d . . . . .
O4 O 0.6065(2) 0.16770(13) 0.4471(2) 0.0163(9) Uani 1 1 d . . . . .
N4 N 0.4572(3) 0.26547(17) 0.5557(3) 0.0185(11) Uani 1 1 d . . . . .
C4 C 1.1879(4) 0.1848(2) 1.2718(4) 0.0290(16) Uani 1 1 d . . . . .
H4 H 1.160827 0.157221 1.240711 0.035 Uiso 1 1 calc R U . . .
N5 N 0.2564(3) 0.26894(19) 0.0933(3) 0.0241(12) Uani 1 1 d . . . . .
C5 C 1.0818(4) 0.2378(2) 1.1602(4) 0.0193(13) Uani 1 1 d . . . . .
N6 N 0.2683(3) 0.18234(19) 0.1033(3) 0.0291(13) Uani 1 1 d . . . . .
C6 C 1.0200(4) 0.2458(2) 1.0977(4) 0.0187(14) Uani 1 1 d . . . . .
N7 N 1.0489(3) 0.35445(18) 0.8737(3) 0.0255(12) Uani 1 1 d . . . . .
C7 C 0.9452(3) 0.25572(19) 1.0230(3) 0.0138(12) Uani 1 1 d . . . . .
N8 N 1.0707(3) 0.26787(17) 0.9001(3) 0.0183(11) Uani 1 1 d . . . . .
C8 C 0.8942(4) 0.21796(19) 0.9745(4) 0.0144(13) Uani 1 1 d . . . . .
C9 C 0.8195(3) 0.22718(19) 0.9022(4) 0.0136(12) Uani 1 1 d . . . . .
C10 C 0.7944(3) 0.2761(2) 0.8778(4) 0.0158(13) Uani 1 1 d . . . . .
C11 C 0.8481(4) 0.3146(2) 0.9261(4) 0.0182(13) Uani 1 1 d . . . . .
C12 C 0.9214(4) 0.3043(2) 0.9977(4) 0.0178(13) Uani 1 1 d . . . . .
H12 H 0.955140 0.329798 1.029459 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8693(4) 0.4008(2) 0.9436(5) 0.0341(17) Uani 1 1 d . . . . .
H13A H 0.865439 0.402052 1.001929 0.051 Uiso 1 1 calc R U . . .
H13B H 0.846981 0.430504 0.912440 0.051 Uiso 1 1 calc R U . . .
H13C H 0.928035 0.397002 0.948524 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7704(4) 0.1854(2) 0.8574(4) 0.0240(15) Uani 1 1 d . . . . .
H14 H 0.715613 0.189958 0.816554 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8020(4) 0.1415(2) 0.8737(4) 0.0252(15) Uani 1 1 d . . . . .
H15 H 0.768893 0.114940 0.845469 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8918(4) 0.1329(2) 0.9379(4) 0.0232(15) Uani 1 1 d . . . . .
C17 C 0.8941(4) 0.0859(2) 0.9911(4) 0.0249(15) Uani 1 1 d . . . . .
C18 C 0.8856(5) 0.0882(2) 1.0720(5) 0.0382(18) Uani 1 1 d . . . . .
H18 H 0.880409 0.118380 1.096296 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8848(6) 0.0452(3) 1.1192(6) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.881461 0.047274 1.175710 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8887(5) 0.0011(2) 1.0839(5) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.887281 -0.027294 1.115151 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8950(5) -0.0013(2) 1.0003(6) 0.049(2) Uani 1 1 d . . . . .
H21 H 0.897413 -0.031558 0.974731 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8977(5) 0.0411(3) 0.9546(5) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.901941 0.039206 0.898467 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9575(4) 0.1301(2) 0.8910(4) 0.0252(15) Uani 1 1 d . . . . .
C24 C 1.0443(4) 0.1365(2) 0.9396(5) 0.0315(17) Uani 1 1 d . . . . .
H24 H 1.061678 0.143223 1.000101 0.038 Uiso 1 1 calc R U . . .
C25 C 1.1045(5) 0.1330(2) 0.8982(6) 0.0411(19) Uani 1 1 d . . . . .
H25 H 1.161817 0.137219 0.932453 0.049 Uiso 1 1 calc R U . . .
C26 C 1.0849(6) 0.1240(2) 0.8134(7) 0.051(2) Uani 1 1 d . . . . .
H26 H 1.127169 0.121298 0.788103 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9984(7) 0.1185(2) 0.7619(6) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.983188 0.111881 0.701581 0.073 Uiso 1 1 calc R U . . .
C28 C 0.9340(5) 0.1227(2) 0.7998(5) 0.0399(19) Uani 1 1 d . . . . .
H28 H 0.876611 0.120623 0.764399 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7187(4) 0.2862(2) 0.8064(4) 0.0171(13) Uani 1 1 d . . . . .
C30 C 0.6536(4) 0.29269(19) 0.7446(4) 0.0173(13) Uani 1 1 d . . . . .
C31 C 0.5771(4) 0.2990(2) 0.6708(4) 0.0166(13) Uani 1 1 d . . . . .
C32 C 0.5481(4) 0.3451(2) 0.6379(4) 0.0232(14) Uani 1 1 d . . . . .
H32 H 0.579645 0.372269 0.665600 0.028 Uiso 1 1 calc R U . . .
C33 C 0.4359(4) 0.3113(2) 0.5319(4) 0.0244(15) Uani 1 1 d . . . . .
H33 H 0.385797 0.315725 0.483520 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5280(4) 0.2600(2) 0.6260(4) 0.0200(14) Uani 1 1 d . . . . .
H34 H 0.545413 0.228492 0.645987 0.024 Uiso 1 1 calc R U . . .
C35 C 0.2322(4) 0.2240(2) 0.0654(4) 0.0227(14) Uani 1 1 d . . . . .
H35 H 0.184794 0.221165 0.013715 0.027 Uiso 1 1 calc R U . . .
C36 C 0.3247(4) 0.2720(2) 0.1694(4) 0.0254(15) Uani 1 1 d . . . . .
H36 H 0.343482 0.302828 0.192457 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3677(3) 0.2315(2) 0.2140(4) 0.0158(13) Uani 1 1 d . . . . .
C38 C 0.3361(4) 0.1866(2) 0.1790(4) 0.0284(16) Uani 1 1 d . . . . .
H38 H 0.362386 0.158378 0.208309 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4424(4) 0.2373(2) 0.2917(4) 0.0225(14) Uani 1 1 d . . . . .
C40 C 0.5059(4) 0.2434(2) 0.3548(4) 0.0182(13) Uani 1 1 d . . . . .
C41 C 0.5821(3) 0.2522(2) 0.4290(4) 0.0164(13) Uani 1 1 d . . . . .
C42 C 0.6306(3) 0.21433(19) 0.4766(3) 0.0128(12) Uani 1 1 d . . . . .
C43 C 0.7058(4) 0.22214(19) 0.5468(4) 0.0148(13) Uani 1 1 d . . . . .
C44 C 0.7314(4) 0.27122(19) 0.5713(4) 0.0167(13) Uani 1 1 d . . . . .
C45 C 0.6801(4) 0.3099(2) 0.5253(4) 0.0189(13) Uani 1 1 d . . . . .
C46 C 0.6074(4) 0.3003(2) 0.4548(4) 0.0224(14) Uani 1 1 d . . . . .
H46 H 0.574271 0.326181 0.423588 0.027 Uiso 1 1 calc R U . . .
C47 C 0.6639(5) 0.3957(2) 0.5058(5) 0.0412(19) Uani 1 1 d . . . . .
H47A H 0.662636 0.393512 0.445642 0.062 Uiso 1 1 calc R U . . .
H47B H 0.691917 0.425468 0.532050 0.062 Uiso 1 1 calc R U . . .
H47C H 0.606506 0.395569 0.506405 0.062 Uiso 1 1 calc R U . . .
C48 C 0.7571(4) 0.1794(2) 0.5891(4) 0.0194(14) Uani 1 1 d . . . . .
H48 H 0.812716 0.183442 0.628396 0.023 Uiso 1 1 calc R U . . .
C49 C 0.7237(4) 0.1356(2) 0.5709(4) 0.0189(13) Uani 1 1 d . . . . .
H49 H 0.757475 0.108348 0.593936 0.023 Uiso 1 1 calc R U . . .
C50 C 0.6311(4) 0.12870(19) 0.5131(4) 0.0167(13) Uani 1 1 d . . . . .
C51 C 0.5715(4) 0.1294(2) 0.5652(4) 0.0229(14) Uani 1 1 d . . . . .
C52 C 0.6020(4) 0.1188(2) 0.6576(4) 0.0302(16) Uani 1 1 d . . . . .
H52 H 0.659798 0.112762 0.687292 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5450(6) 0.1175(2) 0.7031(5) 0.044(2) Uani 1 1 d . . . . .
H53 H 0.564211 0.110457 0.763547 0.053 Uiso 1 1 calc R U . . .
C54 C 0.4596(6) 0.1267(2) 0.6584(6) 0.045(2) Uani 1 1 d . . . . .
H54 H 0.421533 0.126067 0.689343 0.055 Uiso 1 1 calc R U . . .
C55 C 0.4295(5) 0.1368(2) 0.5692(5) 0.0352(18) Uani 1 1 d . . . . .
H55 H 0.371510 0.142542 0.540093 0.042 Uiso 1 1 calc R U . . .
C56 C 0.4844(4) 0.1383(2) 0.5235(5) 0.0251(15) Uani 1 1 d . . . . .
H56 H 0.463574 0.145436 0.463162 0.030 Uiso 1 1 calc R U . . .
C57 C 0.6217(3) 0.08210(19) 0.4563(4) 0.0171(13) Uani 1 1 d . . . . .
C58 C 0.5985(4) 0.0385(2) 0.4856(5) 0.0309(16) Uani 1 1 d . . . . .
H58 H 0.586050 0.037594 0.537816 0.037 Uiso 1 1 calc R U . . .
C59 C 0.5939(5) -0.0042(2) 0.4363(5) 0.0378(18) Uani 1 1 d . . . . .
H59 H 0.579005 -0.033696 0.456084 0.045 Uiso 1 1 calc R U . . .
C60 C 0.6114(4) -0.0027(2) 0.3586(5) 0.0313(16) Uani 1 1 d . . . . .
H60 H 0.607081 -0.030982 0.325111 0.038 Uiso 1 1 calc R U . . .
C61 C 0.6354(4) 0.0409(2) 0.3303(4) 0.0307(16) Uani 1 1 d . . . . .
H61 H 0.648010 0.041997 0.278199 0.037 Uiso 1 1 calc R U . . .
C62 C 0.6404(4) 0.0832(2) 0.3800(4) 0.0224(14) Uani 1 1 d . . . . .
H62 H 0.656730 0.112493 0.361031 0.027 Uiso 1 1 calc R U . . .
C63 C 0.8094(4) 0.28049(19) 0.6448(4) 0.0173(13) Uani 1 1 d . . . . .
C64 C 0.8742(4) 0.28821(19) 0.7057(4) 0.0169(13) Uani 1 1 d . . . . .
C65 C 0.9489(4) 0.2970(2) 0.7782(4) 0.0173(13) Uani 1 1 d . . . . .
C66 C 0.9783(4) 0.3447(2) 0.8036(4) 0.0232(14) Uani 1 1 d . . . . .
H66 H 0.947605 0.370733 0.770394 0.028 Uiso 1 1 calc R U . . .
C67 C 1.0898(4) 0.3146(2) 0.9167(4) 0.0244(15) Uani 1 1 d . . . . .
H67 H 1.138835 0.320853 0.965302 0.029 Uiso 1 1 calc R U . . .
C68 C 0.9989(4) 0.2601(2) 0.8290(4) 0.0212(14) Uani 1 1 d . . . . .
H68 H 0.982216 0.227965 0.813401 0.025 Uiso 1 1 calc R U . . .
O5 O 0.7581(7) 0.4020(4) 0.7236(6) 0.161(4) Uani 1 1 d . . . . .
H5A H 0.724158 0.386263 0.679953 0.242 Uiso 1 1 d R U . . .
H5B H 0.759018 0.387192 0.770392 0.242 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C69 Cl2 114.3(5) . . ?
Cl1 C69 Cl3 115.4(5) . . ?
Cl2 C69 Cl3 110.6(5) . . ?
Cl2A C69 Cl3A 109.3(5) . . ?
Cl2A C69 Cl1A 109.7(4) . . ?
Cl3A C69 Cl1A 107.9(4) . . ?
Cl1 C69 H69A 105.1 . . ?
Cl2 C69 H69A 105.1 . . ?
Cl3 C69 H69A 105.1 . . ?
Cl4 C70 Cl6 111.2(5) . . ?
Cl5A C70 Cl4A 110.9(4) . . ?
Cl5A C70 Cl6A 112.0(4) . . ?
Cl4A C70 Cl6A 107.5(4) . . ?
Cl4 C70 Cl5 110.2(5) . . ?
Cl6 C70 Cl5 108.7(5) . . ?
Cl4 C70 H70A 108.9 . . ?
Cl6 C70 H70A 108.9 . . ?
Cl5 C70 H70A 108.9 . . ?
Cl8 C71 Cl7 112.7(4) . . ?
Cl8 C71 Cl9 110.5(4) . . ?
Cl7 C71 Cl9 110.9(4) . . ?
Cl9A C71 Cl8A 109.7(6) . . ?
Cl9A C71 Cl7A 108.4(6) . . ?
Cl8A C71 Cl7A 107.0(6) . . ?
Cl8 C71 H71A 107.5 . . ?
Cl7 C71 H71A 107.5 . . ?
Cl9 C71 H71A 107.5 . . ?
Cl11 C72 Cl10 111.3(6) . . ?
Cl11 C72 Cl12 111.5(5) . . ?
Cl10 C72 Cl12 111.7(6) . . ?
Cl11 C72 H72A 107.4 . . ?
Cl10 C72 H72A 107.4 . . ?
Cl12 C72 H72A 107.4 . . ?
C8 O1 C16 117.1(4) . . ?
C4 N1 C1 114.9(5) . . ?
N2 C1 N1 127.4(6) . . ?
N2 C1 H1 116.3 . . ?
N1 C1 H1 116.3 . . ?
C11 O2 C13 117.7(5) . . ?
C1 N2 C2 116.7(6) . . ?
N2 C2 C3 122.1(6) . . ?
N2 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C45 O3 C47 117.5(5) . . ?
C32 N3 C33 115.2(5) . . ?
C4 C3 C2 115.8(6) . . ?
C4 C3 C5 123.3(6) . . ?
C2 C3 C5 120.9(5) . . ?
C42 O4 C50 117.0(4) . . ?
C33 N4 C34 115.0(5) . . ?
N1 C4 C3 123.0(6) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C35 N5 C36 115.3(5) . . ?
C6 C5 C3 176.2(6) . . ?
C35 N6 C38 116.3(5) . . ?
C5 C6 C7 179.5(7) . . ?
C67 N7 C66 114.3(5) . . ?
C8 C7 C12 118.9(5) . . ?
C8 C7 C6 121.1(5) . . ?
C12 C7 C6 120.0(5) . . ?
C67 N8 C68 113.7(5) . . ?
O1 C8 C7 117.3(5) . . ?
O1 C8 C9 120.8(5) . . ?
C7 C8 C9 121.7(5) . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 C14 117.3(5) . . ?
C10 C9 C14 123.2(5) . . ?
C29 C10 C9 120.4(5) . . ?
C29 C10 C11 121.0(5) . . ?
C9 C10 C11 118.5(5) . . ?
O2 C11 C12 125.0(5) . . ?
O2 C11 C10 114.5(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C7 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C9 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
O1 C16 C15 110.4(5) . . ?
O1 C16 C23 108.8(5) . . ?
C15 C16 C23 112.4(5) . . ?
O1 C16 C17 105.0(5) . . ?
C15 C16 C17 109.7(5) . . ?
C23 C16 C17 110.3(5) . . ?
C18 C17 C22 119.1(6) . . ?
C18 C17 C16 120.2(6) . . ?
C22 C17 C16 120.5(6) . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.9(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.9(7) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.1(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C17 C22 C21 120.8(7) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C28 C23 C24 117.8(6) . . ?
C28 C23 C16 122.3(6) . . ?
C24 C23 C16 119.8(6) . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 123.4(8) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 118.1(8) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 119.0(8) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C10 177.1(6) . . ?
C29 C30 C31 178.3(6) . . ?
C34 C31 C32 115.9(5) . . ?
C34 C31 C30 122.7(5) . . ?
C32 C31 C30 121.4(5) . . ?
N3 C32 C31 122.7(6) . . ?
N3 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
N4 C33 N3 128.1(6) . . ?
N4 C33 H33 116.0 . . ?
N3 C33 H33 116.0 . . ?
N4 C34 C31 123.1(5) . . ?
N4 C34 H34 118.4 . . ?
C31 C34 H34 118.4 . . ?
N5 C35 N6 127.0(6) . . ?
N5 C35 H35 116.5 . . ?
N6 C35 H35 116.5 . . ?
N5 C36 C37 122.9(6) . . ?
N5 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 116.6(5) . . ?
C36 C37 C39 120.2(5) . . ?
C38 C37 C39 123.2(5) . . ?
N6 C38 C37 121.8(6) . . ?
N6 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C37 177.5(6) . . ?
C39 C40 C41 178.1(6) . . ?
C42 C41 C46 119.0(5) . . ?
C42 C41 C40 121.2(5) . . ?
C46 C41 C40 119.7(5) . . ?
O4 C42 C41 117.7(5) . . ?
O4 C42 C43 120.0(5) . . ?
C41 C42 C43 122.1(5) . . ?
C42 C43 C44 118.1(5) . . ?
C42 C43 C48 118.3(5) . . ?
C44 C43 C48 123.5(5) . . ?
C45 C44 C43 119.8(5) . . ?
C45 C44 C63 120.8(5) . . ?
C43 C44 C63 119.4(5) . . ?
O3 C45 C46 124.9(5) . . ?
O3 C45 C44 115.2(5) . . ?
C46 C45 C44 119.8(5) . . ?
C45 C46 C41 121.0(6) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C43 119.4(5) . . ?
C49 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
C48 C49 C50 121.0(5) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
O4 C50 C51 108.8(4) . . ?
O4 C50 C49 109.0(4) . . ?
C51 C50 C49 112.8(5) . . ?
O4 C50 C57 103.2(4) . . ?
C51 C50 C57 112.8(4) . . ?
C49 C50 C57 109.8(4) . . ?
C56 C51 C52 118.4(6) . . ?
C56 C51 C50 120.8(5) . . ?
C52 C51 C50 120.7(6) . . ?
C53 C52 C51 119.5(7) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 119.6(7) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 121.3(7) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 119.9(7) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 121.3(6) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C62 C57 C58 120.0(5) . . ?
C62 C57 C50 120.3(5) . . ?
C58 C57 C50 119.6(5) . . ?
C57 C58 C59 119.6(6) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 119.9(6) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 119.7(6) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C57 C62 C61 120.6(6) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C44 179.9(7) . . ?
C63 C64 C65 178.7(6) . . ?
C68 C65 C64 123.1(5) . . ?
C68 C65 C66 115.3(5) . . ?
C64 C65 C66 121.5(5) . . ?
N7 C66 C65 123.0(6) . . ?
N7 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
N8 C67 N7 129.6(6) . . ?
N8 C67 H67 115.2 . . ?
N7 C67 H67 115.2 . . ?
N8 C68 C65 124.1(5) . . ?
N8 C68 H68 118.0 . . ?
C65 C68 H68 118.0 . . ?
H5A O5 H5B 106.8 . . ?
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 C69 1.694(7) . ?
Cl2 C69 1.746(7) . ?
Cl3 C69 1.747(7) . ?
Cl1A C69 1.786(6) . ?
Cl2A C69 1.753(6) . ?
Cl3A C69 1.759(6) . ?
Cl4 C70 1.731(7) . ?
Cl5 C70 1.768(7) . ?
Cl6 C70 1.737(7) . ?
Cl4A C70 1.747(6) . ?
Cl5A C70 1.728(7) . ?
Cl6A C70 1.766(6) . ?
Cl7 C71 1.734(6) . ?
Cl8 C71 1.732(6) . ?
Cl9 C71 1.753(6) . ?
Cl7A C71 1.786(7) . ?
Cl8A C71 1.759(7) . ?
Cl9A C71 1.747(7) . ?
Cl10 C72 1.740(9) . ?
Cl11 C72 1.724(11) . ?
Cl12 C72 1.758(10) . ?
C69 H69A 0.9800 . ?
C70 H70A 0.9800 . ?
C71 H71A 0.9800 . ?
C72 H72A 0.9800 . ?
O1 C8 1.361(6) . ?
O1 C16 1.448(7) . ?
N1 C4 1.329(8) . ?
N1 C1 1.352(8) . ?
C1 N2 1.318(8) . ?
C1 H1 0.9300 . ?
O2 C11 1.357(7) . ?
O2 C13 1.430(7) . ?
N2 C2 1.321(8) . ?
C2 C3 1.403(8) . ?
C2 H2 0.9300 . ?
O3 C45 1.357(7) . ?
O3 C47 1.415(7) . ?
N3 C32 1.328(8) . ?
N3 C33 1.333(8) . ?
C3 C4 1.395(9) . ?
C3 C5 1.445(8) . ?
O4 C42 1.371(6) . ?
O4 C50 1.459(6) . ?
N4 C33 1.323(7) . ?
N4 C34 1.330(7) . ?
C4 H4 0.9300 . ?
N5 C35 1.322(8) . ?
N5 C36 1.354(8) . ?
C5 C6 1.184(8) . ?
N6 C35 1.333(8) . ?
N6 C38 1.348(8) . ?
C6 C7 1.425(8) . ?
N7 C67 1.342(8) . ?
N7 C66 1.344(8) . ?
C7 C8 1.392(8) . ?
C7 C12 1.405(8) . ?
N8 C67 1.322(8) . ?
N8 C68 1.355(8) . ?
C8 C9 1.401(8) . ?
C9 C10 1.416(8) . ?
C9 C14 1.443(8) . ?
C10 C29 1.408(8) . ?
C10 C11 1.424(8) . ?
C11 C12 1.387(8) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.302(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.513(9) . ?
C15 H15 0.9300 . ?
C16 C23 1.528(9) . ?
C16 C17 1.537(8) . ?
C17 C18 1.355(9) . ?
C17 C22 1.367(9) . ?
C18 C19 1.399(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.344(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.394(9) . ?
C23 C24 1.396(9) . ?
C24 C25 1.384(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.309(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.399(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.203(8) . ?
C30 C31 1.420(8) . ?
C31 C34 1.383(8) . ?
C31 C32 1.388(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.377(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(8) . ?
C37 C39 1.435(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.197(8) . ?
C40 C41 1.430(8) . ?
C41 C42 1.373(8) . ?
C41 C46 1.399(8) . ?
C42 C43 1.383(8) . ?
C43 C44 1.422(7) . ?
C43 C48 1.467(8) . ?
C44 C45 1.399(8) . ?
C44 C63 1.445(8) . ?
C45 C46 1.366(8) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.311(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.513(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.503(8) . ?
C50 C57 1.543(8) . ?
C51 C56 1.393(9) . ?
C51 C52 1.422(9) . ?
C52 C53 1.383(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.372(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.356(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.364(8) . ?
C57 C58 1.386(8) . ?
C58 C59 1.397(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.376(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.384(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.390(8) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.199(8) . ?
C64 C65 1.400(8) . ?
C65 C68 1.381(8) . ?
C65 C66 1.402(8) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8499 . ?
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
C4 N1 C1 N2 -0.1(9) . . . . ?
N1 C1 N2 C2 -0.6(9) . . . . ?
C1 N2 C2 C3 1.5(8) . . . . ?
N2 C2 C3 C4 -1.7(8) . . . . ?
N2 C2 C3 C5 178.4(5) . . . . ?
C1 N1 C4 C3 -0.1(8) . . . . ?
C2 C3 C4 N1 0.9(9) . . . . ?
C5 C3 C4 N1 -179.2(5) . . . . ?
C16 O1 C8 C7 -152.9(5) . . . . ?
C16 O1 C8 C9 31.1(7) . . . . ?
C12 C7 C8 O1 -176.6(5) . . . . ?
C6 C7 C8 O1 2.6(7) . . . . ?
C12 C7 C8 C9 -0.7(8) . . . . ?
C6 C7 C8 C9 178.5(5) . . . . ?
O1 C8 C9 C10 175.1(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
O1 C8 C9 C14 -3.2(8) . . . . ?
C7 C8 C9 C14 -178.9(5) . . . . ?
C8 C9 C10 C29 -178.8(5) . . . . ?
C14 C9 C10 C29 -0.7(8) . . . . ?
C8 C9 C10 C11 2.4(8) . . . . ?
C14 C9 C10 C11 -179.5(5) . . . . ?
C13 O2 C11 C12 -2.4(8) . . . . ?
C13 O2 C11 C10 177.3(5) . . . . ?
C29 C10 C11 O2 -1.2(7) . . . . ?
C9 C10 C11 O2 177.6(5) . . . . ?
C29 C10 C11 C12 178.4(5) . . . . ?
C9 C10 C11 C12 -2.8(8) . . . . ?
O2 C11 C12 C7 -178.9(5) . . . . ?
C10 C11 C12 C7 1.5(8) . . . . ?
C8 C7 C12 C11 0.3(8) . . . . ?
C6 C7 C12 C11 -178.9(5) . . . . ?
C8 C9 C14 C15 -11.8(9) . . . . ?
C10 C9 C14 C15 170.1(6) . . . . ?
C9 C14 C15 C16 -1.7(9) . . . . ?
C8 O1 C16 C15 -41.3(6) . . . . ?
C8 O1 C16 C23 82.5(6) . . . . ?
C8 O1 C16 C17 -159.4(4) . . . . ?
C14 C15 C16 O1 27.4(8) . . . . ?
C14 C15 C16 C23 -94.3(7) . . . . ?
C14 C15 C16 C17 142.6(6) . . . . ?
O1 C16 C17 C18 23.7(8) . . . . ?
C15 C16 C17 C18 -95.0(7) . . . . ?
C23 C16 C17 C18 140.7(6) . . . . ?
O1 C16 C17 C22 -161.6(6) . . . . ?
C15 C16 C17 C22 79.8(8) . . . . ?
C23 C16 C17 C22 -44.5(8) . . . . ?
C22 C17 C18 C19 3.0(11) . . . . ?
C16 C17 C18 C19 177.8(7) . . . . ?
C17 C18 C19 C20 -2.8(12) . . . . ?
C18 C19 C20 C21 1.0(13) . . . . ?
C19 C20 C21 C22 0.4(12) . . . . ?
C18 C17 C22 C21 -1.7(11) . . . . ?
C16 C17 C22 C21 -176.5(7) . . . . ?
C20 C21 C22 C17 -0.1(12) . . . . ?
O1 C16 C23 C28 -139.2(6) . . . . ?
C15 C16 C23 C28 -16.6(8) . . . . ?
C17 C16 C23 C28 106.2(7) . . . . ?
O1 C16 C23 C24 38.9(7) . . . . ?
C15 C16 C23 C24 161.5(5) . . . . ?
C17 C16 C23 C24 -75.7(7) . . . . ?
C28 C23 C24 C25 -3.3(9) . . . . ?
C16 C23 C24 C25 178.5(5) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C24 C25 C26 C27 1.1(11) . . . . ?
C25 C26 C27 C28 0.3(11) . . . . ?
C24 C23 C28 C27 4.6(9) . . . . ?
C16 C23 C28 C27 -177.3(5) . . . . ?
C26 C27 C28 C23 -3.2(10) . . . . ?
C33 N3 C32 C31 -0.5(9) . . . . ?
C34 C31 C32 N3 0.8(8) . . . . ?
C30 C31 C32 N3 179.4(5) . . . . ?
C34 N4 C33 N3 1.2(9) . . . . ?
C32 N3 C33 N4 -0.6(9) . . . . ?
C33 N4 C34 C31 -0.8(8) . . . . ?
C32 C31 C34 N4 -0.1(8) . . . . ?
C30 C31 C34 N4 -178.6(5) . . . . ?
C36 N5 C35 N6 -0.9(9) . . . . ?
C38 N6 C35 N5 1.0(9) . . . . ?
C35 N5 C36 C37 1.4(8) . . . . ?
N5 C36 C37 C38 -1.9(9) . . . . ?
N5 C36 C37 C39 176.7(5) . . . . ?
C35 N6 C38 C37 -1.5(8) . . . . ?
C36 C37 C38 N6 2.0(9) . . . . ?
C39 C37 C38 N6 -176.6(5) . . . . ?
C50 O4 C42 C41 -154.0(5) . . . . ?
C50 O4 C42 C43 32.0(6) . . . . ?
C46 C41 C42 O4 -176.9(5) . . . . ?
C40 C41 C42 O4 4.1(7) . . . . ?
C46 C41 C42 C43 -3.0(8) . . . . ?
C40 C41 C42 C43 178.0(5) . . . . ?
O4 C42 C43 C44 175.7(5) . . . . ?
C41 C42 C43 C44 1.9(8) . . . . ?
O4 C42 C43 C48 -1.2(7) . . . . ?
C41 C42 C43 C48 -175.0(5) . . . . ?
C42 C43 C44 C45 0.9(8) . . . . ?
C48 C43 C44 C45 177.7(5) . . . . ?
C42 C43 C44 C63 179.6(5) . . . . ?
C48 C43 C44 C63 -3.7(8) . . . . ?
C47 O3 C45 C46 -4.1(8) . . . . ?
C47 O3 C45 C44 174.4(5) . . . . ?
C43 C44 C45 O3 178.8(5) . . . . ?
C63 C44 C45 O3 0.2(8) . . . . ?
C43 C44 C45 C46 -2.6(8) . . . . ?
C63 C44 C45 C46 178.7(5) . . . . ?
O3 C45 C46 C41 -180.0(5) . . . . ?
C44 C45 C46 C41 1.6(8) . . . . ?
C42 C41 C46 C45 1.2(8) . . . . ?
C40 C41 C46 C45 -179.8(5) . . . . ?
C42 C43 C48 C49 -12.4(8) . . . . ?
C44 C43 C48 C49 170.8(5) . . . . ?
C43 C48 C49 C50 -5.0(8) . . . . ?
C42 O4 C50 C51 77.8(5) . . . . ?
C42 O4 C50 C49 -45.5(6) . . . . ?
C42 O4 C50 C57 -162.2(4) . . . . ?
C48 C49 C50 O4 32.5(7) . . . . ?
C48 C49 C50 C51 -88.3(6) . . . . ?
C48 C49 C50 C57 145.0(5) . . . . ?
O4 C50 C51 C56 39.5(7) . . . . ?
C49 C50 C51 C56 160.6(5) . . . . ?
C57 C50 C51 C56 -74.3(7) . . . . ?
O4 C50 C51 C52 -143.2(5) . . . . ?
C49 C50 C51 C52 -22.2(7) . . . . ?
C57 C50 C51 C52 102.9(6) . . . . ?
C56 C51 C52 C53 0.2(9) . . . . ?
C50 C51 C52 C53 -177.1(5) . . . . ?
C51 C52 C53 C54 -0.3(10) . . . . ?
C52 C53 C54 C55 0.5(10) . . . . ?
C53 C54 C55 C56 -0.7(10) . . . . ?
C54 C55 C56 C51 0.6(9) . . . . ?
C52 C51 C56 C55 -0.4(9) . . . . ?
C50 C51 C56 C55 177.0(5) . . . . ?
O4 C50 C57 C62 34.9(7) . . . . ?
C51 C50 C57 C62 152.1(5) . . . . ?
C49 C50 C57 C62 -81.2(6) . . . . ?
O4 C50 C57 C58 -148.5(5) . . . . ?
C51 C50 C57 C58 -31.3(7) . . . . ?
C49 C50 C57 C58 95.4(6) . . . . ?
C62 C57 C58 C59 -0.4(10) . . . . ?
C50 C57 C58 C59 -177.0(6) . . . . ?
C57 C58 C59 C60 -0.8(10) . . . . ?
C58 C59 C60 C61 1.4(11) . . . . ?
C59 C60 C61 C62 -0.9(10) . . . . ?
C58 C57 C62 C61 0.9(9) . . . . ?
C50 C57 C62 C61 177.5(5) . . . . ?
C60 C61 C62 C57 -0.2(10) . . . . ?
C67 N7 C66 C65 1.1(8) . . . . ?
C68 C65 C66 N7 -1.7(8) . . . . ?
C64 C65 C66 N7 178.7(5) . . . . ?
C68 N8 C67 N7 -0.1(9) . . . . ?
C66 N7 C67 N8 -0.1(9) . . . . ?
C67 N8 C68 C65 -0.6(8) . . . . ?
C64 C65 C68 N8 -179.0(5) . . . . ?
C66 C65 C68 N8 1.4(8) . . . . ?
