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#$Date: 2024-05-22 04:55:01 +0300 (Wed, 22 May 2024) $
#$Revision: 291982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023139
loop_
_publ_author_name
'Salomón-Flores, María K.'
'Valdes-García, Josue'
'Martínez-Otero, Diego'
'Dorazco-González, Alejandro'
_publ_section_title
;
 Trifluoromethanesulfonate salt of
 5,10,15,20-tetrakis(1-benzylpyridin-1-ium-4-yl)-21H,23H-porphyrin and its
 CaII complex
;
_journal_coeditor_code           NY2004
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902400447X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ca0.10 (C68 H53.81 N8)] (C F3 O3 S)4, 4H2 O'
_chemical_formula_moiety
'C68 H53.81 Ca0.10 N8 4+, 4(C F3 O3 S -), 4(H2 O)'
_chemical_formula_sum            'C72 H61.81 Ca0.1 F12 N8 O16 S4'
_chemical_formula_weight         1655.20
_chemical_name_systematic
;(5,10,15,20-tetrakis(1-benzylpyridin-1-ium-4-yl)-21H,23H-porphyrin)calcium(II)
tetrakis(trifluoromethanesulfonate) tetrahydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90.417(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4506(4)
_cell_length_b                   15.6166(6)
_cell_length_c                   22.3537(9)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.44
_cell_measurement_theta_min      3.45
_cell_volume                     3648.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50051
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.216
_diffrn_reflns_theta_min         3.452
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             1703
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     1623
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0713P)²+1.1304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                5995
_reflns_number_total             6684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ny2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C72 H61.81 Ca0.10 F12 N8 O16 S4'
_cod_database_code               2023139
_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_min   0.417
_shelx_estimated_absorpt_t_max   0.736
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca1 0.500000 1.000000 0.500000 0.0372(17) Uani d 0.096(2) . .
O O7 0.80659(19) 0.66609(16) 0.72189(10) 0.1002(6) Uani d 1 . .
H H7A 0.833(3) 0.7028(17) 0.6959(12) 0.120 Uiso d 1 . .
H H7B 0.767(3) 0.6257(16) 0.7019(14) 0.120 Uiso d 1 . .
O O8 1.04027(18) 0.63868(14) 0.78449(9) 0.0916(5) Uani d 1 . .
H H8A 1.050(3) 0.5840(12) 0.7886(15) 0.110 Uiso d 1 . .
H H8B 0.970(2) 0.6459(18) 0.7624(13) 0.110 Uiso d 1 . .
N N1 0.59926(11) 0.99267(7) 0.42253(5) 0.0354(3) Uani d 1 . .
N N2 0.56666(12) 0.87932(8) 0.52642(6) 0.0368(3) Uani d 1 . .
H H2A 0.546(2) 0.9301(11) 0.5186(10) 0.055 Uiso d 0.904(2) . .
N N4 0.39344(13) 0.69299(8) 0.76441(6) 0.0429(3) Uani d 1 . .
C C1 0.60390(13) 1.05069(9) 0.37688(6) 0.0356(3) Uani d 1 . .
C C2 0.67922(15) 1.01782(10) 0.32765(7) 0.0422(3) Uani d 1 . .
H H2 0.694744 1.045030 0.291413 0.051 Uiso calc 1 . .
C C3 0.72193(15) 0.94075(10) 0.34459(7) 0.0411(3) Uani d 1 . .
H H3 0.773680 0.904196 0.322554 0.049 Uiso calc 1 . .
C C4 0.67194(13) 0.92520(9) 0.40395(6) 0.0349(3) Uani d 1 . .
C C5 0.69278(13) 0.84937(9) 0.43609(7) 0.0360(3) Uani d 1 . .
C C6 0.64139(13) 0.82779(9) 0.49145(7) 0.0368(3) Uani d 1 . .
C C7 0.65604(16) 0.74870(10) 0.52261(7) 0.0447(4) Uani d 1 . .
H H7 0.702550 0.701645 0.509449 0.054 Uiso calc 1 . .
C C8 0.59099(16) 0.75367(10) 0.57446(7) 0.0445(4) Uani d 1 . .
H H8 0.584306 0.710646 0.603031 0.053 Uiso calc 1 . .
C C9 0.53414(14) 0.83692(9) 0.57764(7) 0.0375(3) Uani d 1 . .
C C10 0.45622(14) 0.86894(9) 0.62318(6) 0.0371(3) Uani d 1 . .
C C11 0.7804(8) 0.7846(4) 0.4085(3) 0.0374(12) Uani d 0.612(10) A 1
C C12 0.9104(9) 0.7940(6) 0.4176(3) 0.0481(13) Uani d 0.612(10) A 1
H H12 0.940570 0.838965 0.441047 0.058 Uiso calc 0.612(10) A 1
C C13 0.9959(8) 0.7378(5) 0.3925(3) 0.0504(12) Uani d 0.612(10) A 1
H H13 1.083126 0.745656 0.398884 0.060 Uiso calc 0.612(10) A 1
N N3 0.9558(7) 0.6728(5) 0.3594(3) 0.0508(12) Uani d 0.612(10) A 1
C C14 0.8305(7) 0.6615(5) 0.3485(3) 0.0561(14) Uani d 0.612(10) A 1
H H14 0.803491 0.616189 0.324510 0.067 Uiso calc 0.612(10) A 1
C C15 0.7418(8) 0.7163(6) 0.3726(3) 0.0503(14) Uani d 0.612(10) A 1
H H15 0.655216 0.707711 0.364834 0.060 Uiso calc 0.612(10) A 1
C C16 1.0498(6) 0.6067(4) 0.3377(3) 0.0619(12) Uani d 0.612(10) A 1
H H16A 1.135832 0.629905 0.339932 0.074 Uiso calc 0.612(10) A 1
H H16B 1.031262 0.592725 0.296310 0.074 Uiso calc 0.612(10) A 1
C C17 1.0419(4) 0.5266(4) 0.3755(3) 0.0632(11) Uani d 0.612(10) A 1
C C18 1.1090(6) 0.5187(4) 0.4289(3) 0.0873(15) Uani d 0.612(10) A 1
H H18 1.160537 0.563880 0.441504 0.105 Uiso calc 0.612(10) A 1
C C19 1.1021(7) 0.4457(4) 0.4644(3) 0.1036(17) Uani d 0.612(10) A 1
H H19 1.147129 0.441612 0.500332 0.124 Uiso calc 0.612(10) A 1
C C20 1.0256(7) 0.3795(5) 0.4440(4) 0.1120(17) Uani d 0.612(10) A 1
H H20 1.018701 0.329820 0.466664 0.134 Uiso calc 0.612(10) A 1
C C21 0.9596(8) 0.3860(5) 0.3909(4) 0.1020(17) Uani d 0.612(10) A 1
H H21 0.910071 0.340266 0.377636 0.122 Uiso calc 0.612(10) A 1
C C22 0.9659(7) 0.4591(5) 0.3571(3) 0.0855(16) Uani d 0.612(10) A 1
H H22 0.918870 0.463208 0.321773 0.103 Uiso calc 0.612(10) A 1
C C11A 0.7828(12) 0.7861(7) 0.4086(6) 0.040(2) Uani d 0.388(10) A 2
C C12A 0.9133(13) 0.7979(9) 0.4049(5) 0.0452(17) Uani d 0.388(10) A 2
H H12A 0.951268 0.847263 0.420082 0.054 Uiso calc 0.388(10) A 2
C C13A 0.9868(12) 0.7350(8) 0.3780(5) 0.0528(19) Uani d 0.388(10) A 2
H H13A 1.074842 0.742423 0.375102 0.063 Uiso calc 0.388(10) A 2
N N3A 0.9330(11) 0.6644(7) 0.3563(5) 0.0518(17) Uani d 0.388(10) A 2
C C14A 0.8065(11) 0.6528(8) 0.3594(5) 0.0552(18) Uani d 0.388(10) A 2
H H14A 0.770732 0.603188 0.343482 0.066 Uiso calc 0.388(10) A 2
C C15A 0.7288(13) 0.7118(9) 0.3855(5) 0.0465(17) Uani d 0.388(10) A 2
H H15A 0.641053 0.702516 0.387672 0.056 Uiso calc 0.388(10) A 2
C C16A 1.0104(10) 0.5950(7) 0.3270(4) 0.0682(19) Uani d 0.388(10) A 2
H H16C 0.967560 0.576423 0.290598 0.082 Uiso calc 0.388(10) A 2
H H16D 1.093687 0.617482 0.316204 0.082 Uiso calc 0.388(10) A 2
C C17A 1.0272(8) 0.5203(7) 0.3681(4) 0.0686(18) Uani d 0.388(10) A 2
C C18A 1.1372(8) 0.5140(5) 0.4025(5) 0.0820(18) Uani d 0.388(10) A 2
H H18A 1.201016 0.555439 0.400538 0.098 Uiso calc 0.388(10) A 2
C C19A 1.1489(10) 0.4442(6) 0.4397(5) 0.101(2) Uani d 0.388(10) A 2
H H19A 1.222437 0.438679 0.463098 0.122 Uiso calc 0.388(10) A 2
C C20A 1.0556(11) 0.3822(8) 0.4435(5) 0.108(2) Uani d 0.388(10) A 2
H H20A 1.066684 0.335977 0.469277 0.129 Uiso calc 0.388(10) A 2
C C21A 0.9457(12) 0.3886(8) 0.4092(6) 0.101(2) Uani d 0.388(10) A 2
H H21A 0.881987 0.347167 0.411648 0.121 Uiso calc 0.388(10) A 2
C C22A 0.9325(10) 0.4580(7) 0.3711(5) 0.083(2) Uani d 0.388(10) A 2
H H22A 0.859548 0.462926 0.347272 0.099 Uiso calc 0.388(10) A 2
C C23 0.43381(14) 0.81063(9) 0.67489(7) 0.0381(3) Uani d 1 . .
C C24 0.53387(15) 0.78163(11) 0.71026(7) 0.0440(4) Uani d 1 . .
H H24 0.616172 0.802527 0.704421 0.053 Uiso calc 1 . .
C C25 0.51145(16) 0.72196(11) 0.75399(7) 0.0467(4) Uani d 1 . .
H H25 0.579579 0.701332 0.776780 0.056 Uiso calc 1 . .
C C26 0.29349(16) 0.72276(11) 0.73289(8) 0.0495(4) Uani d 1 . .
H H26 0.211397 0.703608 0.741500 0.059 Uiso calc 1 . .
C C27 0.31134(15) 0.78131(11) 0.68799(8) 0.0474(4) Uani d 1 . .
H H27 0.241424 0.801500 0.666221 0.057 Uiso calc 1 . .
C C28 0.37257(19) 0.62615(11) 0.81052(8) 0.0508(4) Uani d 1 . .
H H28A 0.449629 0.591909 0.814403 0.061 Uiso calc 1 . .
H H28B 0.304103 0.588619 0.797218 0.061 Uiso calc 1 . .
C C29 0.33906(15) 0.66198(11) 0.87083(7) 0.0434(4) Uani d 1 . .
C C30 0.28792(19) 0.60547(13) 0.91228(8) 0.0565(4) Uani d 1 . .
H H30 0.273460 0.548720 0.901588 0.068 Uiso calc 1 . .
C C31 0.2586(2) 0.63286(17) 0.96894(9) 0.0712(6) Uani d 1 . .
H H31 0.223618 0.594628 0.996221 0.085 Uiso calc 1 . .
C C32 0.2804(2) 0.71607(18) 0.98559(9) 0.0730(6) Uani d 1 . .
H H32 0.260240 0.734238 1.024009 0.088 Uiso calc 1 . .
C C33 0.3319(2) 0.77247(15) 0.94539(10) 0.0674(5) Uani d 1 . .
H H33 0.347823 0.828791 0.956728 0.081 Uiso calc 1 . .
C C34 0.36049(17) 0.74569(12) 0.88786(9) 0.0536(4) Uani d 1 . .
H H34 0.394279 0.784401 0.860588 0.064 Uiso calc 1 . .
C C35 0.9697(7) 0.9025(5) 0.5890(3) 0.0690(15) Uani d 0.567(4) B 1
F F1 1.0514(5) 0.9648(4) 0.58440(18) 0.1336(18) Uani d 0.567(4) B 1
F F2 1.0197(6) 0.8344(3) 0.5647(2) 0.1305(17) Uani d 0.567(4) B 1
F F3 0.8743(4) 0.9241(3) 0.55352(13) 0.1006(10) Uani d 0.567(4) B 1
S S1 0.9191(2) 0.8838(2) 0.66580(13) 0.0600(6) Uani d 0.567(4) B 1
O O1 0.8216(4) 0.8207(3) 0.6574(2) 0.1173(15) Uani d 0.567(4) B 1
O O2 0.8799(6) 0.9651(3) 0.6854(2) 0.1189(16) Uani d 0.567(4) B 1
O O3 1.0294(4) 0.8502(4) 0.69258(18) 0.1132(15) Uani d 0.567(4) B 1
C C35A 0.9759(10) 0.9014(7) 0.5917(4) 0.075(2) Uani d 0.433(4) B 2
F F1A 1.0989(3) 0.8891(4) 0.59294(18) 0.1000(14) Uani d 0.433(4) B 2
F F2A 0.9287(7) 0.8438(5) 0.5565(2) 0.141(2) Uani d 0.433(4) B 2
F F3A 0.9587(7) 0.9759(4) 0.5681(3) 0.134(2) Uani d 0.433(4) B 2
S S1A 0.9040(4) 0.8957(3) 0.6639(2) 0.0908(13) Uani d 0.433(4) B 2
O O1A 0.7752(4) 0.9047(4) 0.6556(2) 0.1127(18) Uani d 0.433(4) B 2
O O2A 0.9687(7) 0.9624(4) 0.6962(3) 0.114(2) Uani d 0.433(4) B 2
O O3A 0.9478(8) 0.8153(4) 0.6862(3) 0.124(2) Uani d 0.433(4) B 2
C C36 0.4698(8) 0.5056(5) 0.5924(4) 0.0843(17) Uani d 0.547(12) C 1
F F4 0.4050(9) 0.5732(5) 0.5755(4) 0.1231(19) Uani d 0.547(12) C 1
F F5 0.5709(6) 0.5059(6) 0.5597(3) 0.121(2) Uani d 0.547(12) C 1
F F6 0.4130(10) 0.4395(4) 0.5706(3) 0.121(2) Uani d 0.547(12) C 1
S S2 0.5069(7) 0.4987(3) 0.6715(2) 0.0864(13) Uani d 0.547(12) C 1
O O4 0.5684(12) 0.5790(6) 0.6824(6) 0.091(2) Uani d 0.547(12) C 1
O O5 0.5905(11) 0.4265(4) 0.6737(3) 0.115(2) Uani d 0.547(12) C 1
O O6 0.3877(9) 0.4856(7) 0.6996(4) 0.125(3) Uani d 0.547(12) C 1
C C36A 0.4403(12) 0.5242(7) 0.5903(4) 0.090(2) Uani d 0.453(12) C 2
F F4A 0.3819(10) 0.6009(6) 0.5898(5) 0.126(3) Uani d 0.453(12) C 2
F F5A 0.5411(11) 0.5416(6) 0.5586(4) 0.124(3) Uani d 0.453(12) C 2
F F6A 0.3557(10) 0.4696(7) 0.5688(4) 0.122(3) Uani d 0.453(12) C 2
S S2A 0.4801(7) 0.5013(3) 0.6668(3) 0.0694(9) Uani d 0.453(12) C 2
O O4A 0.5144(11) 0.4154(4) 0.6694(4) 0.114(2) Uani d 0.453(12) C 2
O O5A 0.3550(8) 0.5159(6) 0.6925(4) 0.091(2) Uani d 0.453(12) C 2
O O6A 0.5726(14) 0.5616(9) 0.6850(8) 0.098(3) Uani d 0.453(12) C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ca1 N1 3_676 . 180.0 ?
N1 Ca1 N2 3_676 3_676 91.08(5) ?
N1 Ca1 N2 . 3_676 88.92(5) ?
N1 Ca1 N2 3_676 . 88.92(5) ?
N1 Ca1 N2 . . 91.08(5) ?
N2 Ca1 N2 3_676 . 180.00(7) ?
N1 Ca1 C4 3_676 . 158.81(4) ?
N1 Ca1 C4 . . 21.19(4) ?
N2 Ca1 C4 3_676 . 110.10(4) ?
N2 Ca1 C4 . . 69.90(4) ?
N1 Ca1 C4 3_676 3_676 21.19(4) ?
N1 Ca1 C4 . 3_676 158.81(4) ?
N2 Ca1 C4 3_676 3_676 69.90(4) ?
N2 Ca1 C4 . 3_676 110.10(4) ?
C4 Ca1 C4 . 3_676 180.0 ?
N1 Ca1 C1 3_676 . 159.60(4) ?
N1 Ca1 C1 . . 20.40(4) ?
N2 Ca1 C1 3_676 . 68.53(4) ?
N2 Ca1 C1 . . 111.47(4) ?
C4 Ca1 C1 . . 41.57(4) ?
C4 Ca1 C1 3_676 . 138.43(4) ?
N1 Ca1 C1 3_676 3_676 20.40(4) ?
N1 Ca1 C1 . 3_676 159.60(4) ?
N2 Ca1 C1 3_676 3_676 111.47(4) ?
N2 Ca1 C1 . 3_676 68.53(4) ?
C4 Ca1 C1 . 3_676 138.43(4) ?
C4 Ca1 C1 3_676 3_676 41.57(4) ?
C1 Ca1 C1 . 3_676 180.0 ?
N1 Ca1 C6 3_676 . 110.57(4) ?
N1 Ca1 C6 . . 69.43(4) ?
N2 Ca1 C6 3_676 . 158.30(4) ?
N2 Ca1 C6 . . 21.70(4) ?
C4 Ca1 C6 . . 48.24(4) ?
C4 Ca1 C6 3_676 . 131.76(4) ?
C1 Ca1 C6 . . 89.80(4) ?
C1 Ca1 C6 3_676 . 90.20(4) ?
N1 Ca1 C6 3_676 3_676 69.43(4) ?
N1 Ca1 C6 . 3_676 110.57(4) ?
N2 Ca1 C6 3_676 3_676 21.70(4) ?
N2 Ca1 C6 . 3_676 158.30(4) ?
C4 Ca1 C6 . 3_676 131.76(4) ?
C4 Ca1 C6 3_676 3_676 48.24(4) ?
C1 Ca1 C6 . 3_676 90.20(4) ?
C1 Ca1 C6 3_676 3_676 89.80(4) ?
C6 Ca1 C6 . 3_676 180.0 ?
N1 Ca1 C9 3_676 3_676 111.96(4) ?
N1 Ca1 C9 . 3_676 68.04(4) ?
N2 Ca1 C9 3_676 3_676 20.90(4) ?
N2 Ca1 C9 . 3_676 159.10(4) ?
C4 Ca1 C9 . 3_676 89.23(4) ?
C4 Ca1 C9 3_676 3_676 90.77(4) ?
C1 Ca1 C9 . 3_676 47.66(4) ?
C1 Ca1 C9 3_676 3_676 132.34(4) ?
C6 Ca1 C9 . 3_676 137.46(4) ?
C6 Ca1 C9 3_676 3_676 42.54(4) ?
N1 Ca1 C9 3_676 . 68.04(4) ?
N1 Ca1 C9 . . 111.96(4) ?
N2 Ca1 C9 3_676 . 159.10(4) ?
N2 Ca1 C9 . . 20.90(4) ?
C4 Ca1 C9 . . 90.77(4) ?
C4 Ca1 C9 3_676 . 89.23(4) ?
C1 Ca1 C9 . . 132.34(4) ?
C1 Ca1 C9 3_676 . 47.66(4) ?
C6 Ca1 C9 . . 42.54(4) ?
C6 Ca1 C9 3_676 . 137.46(4) ?
C9 Ca1 C9 3_676 . 180.0 ?
N1 Ca1 H2A 3_676 . 87.9(10) ?
N1 Ca1 H2A . . 92.1(10) ?
N2 Ca1 H2A 3_676 . 175.7(10) ?
N2 Ca1 H2A . . 4.3(10) ?
C4 Ca1 H2A . . 71.0(10) ?
C4 Ca1 H2A 3_676 . 109.0(10) ?
C1 Ca1 H2A . . 112.4(10) ?
C1 Ca1 H2A 3_676 . 67.6(10) ?
C6 Ca1 H2A . . 23.3(10) ?
C6 Ca1 H2A 3_676 . 156.7(10) ?
C9 Ca1 H2A 3_676 . 159.5(10) ?
C9 Ca1 H2A . . 20.5(10) ?
N1 Ca1 H2A 3_676 3_676 92.1(10) ?
N1 Ca1 H2A . 3_676 87.9(10) ?
N2 Ca1 H2A 3_676 3_676 4.3(10) ?
N2 Ca1 H2A . 3_676 175.7(10) ?
C4 Ca1 H2A . 3_676 109.0(10) ?
C4 Ca1 H2A 3_676 3_676 71.0(10) ?
C1 Ca1 H2A . 3_676 67.6(10) ?
C1 Ca1 H2A 3_676 3_676 112.4(10) ?
C6 Ca1 H2A . 3_676 156.7(10) ?
C6 Ca1 H2A 3_676 3_676 23.3(10) ?
C9 Ca1 H2A 3_676 3_676 20.5(10) ?
C9 Ca1 H2A . 3_676 159.5(10) ?
H2A Ca1 H2A . 3_676 179.997(11) ?
H7A O7 H7B . . 107(2) ?
H8A O8 H8B . . 106(2) ?
C4 N1 C1 . . 105.18(12) ?
C4 N1 Ca1 . . 126.33(9) ?
C1 N1 Ca1 . . 128.43(9) ?
C9 N2 C6 . . 109.83(12) ?
C9 N2 Ca1 . . 126.02(10) ?
C6 N2 Ca1 . . 123.91(10) ?
C9 N2 H2A . . 124.5(16) ?
C6 N2 H2A . . 125.6(16) ?
Ca1 N2 H2A . . 6.5(16) ?
C25 N4 C26 . . 120.56(13) ?
C25 N4 C28 . . 119.98(14) ?
C26 N4 C28 . . 119.45(14) ?
N1 C1 C10 . 3_676 125.15(13) ?
N1 C1 C2 . . 110.75(12) ?
C10 C1 C2 3_676 . 124.10(13) ?
N1 C1 Ca1 . . 31.17(6) ?
C10 C1 Ca1 3_676 . 94.03(9) ?
C2 C1 Ca1 . . 141.80(10) ?
C3 C2 C1 . . 106.57(13) ?
C3 C2 H2 . . 126.7 ?
C1 C2 H2 . . 126.7 ?
C2 C3 C4 . . 106.74(13) ?
C2 C3 H3 . . 126.6 ?
C4 C3 H3 . . 126.6 ?
N1 C4 C5 . . 125.51(13) ?
N1 C4 C3 . . 110.74(12) ?
C5 C4 C3 . . 123.71(13) ?
N1 C4 Ca1 . . 32.48(6) ?
C5 C4 Ca1 . . 93.04(9) ?
C3 C4 Ca1 . . 143.12(10) ?
C6 C5 C4 . . 126.87(13) ?
C6 C5 C11A . . 116.8(5) ?
C4 C5 C11A . . 116.3(5) ?
C6 C5 C11 . . 116.3(3) ?
C4 C5 C11 . . 116.9(3) ?
N2 C6 C5 . . 126.11(13) ?
N2 C6 C7 . . 106.85(12) ?
C5 C6 C7 . . 127.05(13) ?
N2 C6 Ca1 . . 34.39(6) ?
C5 C6 Ca1 . . 91.84(9) ?
C7 C6 Ca1 . . 141.01(10) ?
C8 C7 C6 . . 108.46(13) ?
C8 C7 H7 . . 125.8 ?
C6 C7 H7 . . 125.8 ?
C7 C8 C9 . . 107.86(13) ?
C7 C8 H8 . . 126.1 ?
C9 C8 H8 . . 126.1 ?
N2 C9 C10 . . 125.80(13) ?
N2 C9 C8 . . 107.00(13) ?
C10 C9 C8 . . 127.17(14) ?
N2 C9 Ca1 . . 33.08(6) ?
C10 C9 Ca1 . . 92.77(9) ?
C8 C9 Ca1 . . 139.84(10) ?
C9 C10 C1 . 3_676 125.54(13) ?
C9 C10 C23 . . 116.15(13) ?
C1 C10 C23 3_676 . 118.29(13) ?
C12 C11 C15 . . 116.5(5) ?
C12 C11 C5 . . 118.1(7) ?
C15 C11 C5 . . 125.4(7) ?
C13 C12 C11 . . 120.9(6) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
N3 C13 C12 . . 121.0(6) ?
N3 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C13 N3 C14 . . 120.4(6) ?
C13 N3 C16 . . 120.1(5) ?
C14 N3 C16 . . 119.3(6) ?
N3 C14 C15 . . 120.5(6) ?
N3 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C14 C15 C11 . . 120.7(6) ?
C14 C15 H15 . . 119.7 ?
C11 C15 H15 . . 119.7 ?
N3 C16 C17 . . 110.4(4) ?
N3 C16 H16A . . 109.6 ?
C17 C16 H16A . . 109.6 ?
N3 C16 H16B . . 109.6 ?
C17 C16 H16B . . 109.6 ?
H16A C16 H16B . . 108.1 ?
C22 C17 C18 . . 118.4(6) ?
C22 C17 C16 . . 120.0(5) ?
C18 C17 C16 . . 121.7(5) ?
C17 C18 C19 . . 122.4(5) ?
C17 C18 H18 . . 118.8 ?
C19 C18 H18 . . 118.8 ?
C20 C19 C18 . . 117.2(6) ?
C20 C19 H19 . . 121.4 ?
C18 C19 H19 . . 121.4 ?
C21 C20 C19 . . 121.0(8) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C22 C21 C20 . . 120.8(7) ?
C22 C21 H21 . . 119.6 ?
C20 C21 H21 . . 119.6 ?
C21 C22 C17 . . 120.1(6) ?
C21 C22 H22 . . 119.9 ?
C17 C22 H22 . . 119.9 ?
C12A C11A C15A . . 119.3(7) ?
C12A C11A C5 . . 124.0(11) ?
C15A C11A C5 . . 116.7(11) ?
C11A C12A C13A . . 118.8(10) ?
C11A C12A H12A . . 120.6 ?
C13A C12A H12A . . 120.6 ?
N3A C13A C12A . . 120.8(10) ?
N3A C13A H13A . . 119.6 ?
C12A C13A H13A . . 119.6 ?
C13A N3A C14A . . 120.6(9) ?
C13A N3A C16A . . 122.0(10) ?
C14A N3A C16A . . 117.4(9) ?
N3A C14A C15A . . 121.6(10) ?
N3A C14A H14A . . 119.2 ?
C15A C14A H14A . . 119.2 ?
C14A C15A C11A . . 118.8(10) ?
C14A C15A H15A . . 120.6 ?
C11A C15A H15A . . 120.6 ?
C17A C16A N3A . . 110.8(6) ?
C17A C16A H16C . . 109.5 ?
N3A C16A H16C . . 109.5 ?
C17A C16A H16D . . 109.5 ?
N3A C16A H16D . . 109.5 ?
H16C C16A H16D . . 108.1 ?
C18A C17A C22A . . 120.9(9) ?
C18A C17A C16A . . 119.4(8) ?
C22A C17A C16A . . 119.7(8) ?
C19A C18A C17A . . 117.5(8) ?
C19A C18A H18A . . 121.2 ?
C17A C18A H18A . . 121.2 ?
C18A C19A C20A . . 122.3(9) ?
C18A C19A H19A . . 118.8 ?
C20A C19A H19A . . 118.8 ?
C19A C20A C21A . . 120.1(11) ?
C19A C20A H20A . . 119.9 ?
C21A C20A H20A . . 119.9 ?
C20A C21A C22A . . 118.5(11) ?
C20A C21A H21A . . 120.8 ?
C22A C21A H21A . . 120.8 ?
C21A C22A C17A . . 120.6(10) ?
C21A C22A H22A . . 119.7 ?
C17A C22A H22A . . 119.7 ?
C24 C23 C27 . . 117.68(14) ?
C24 C23 C10 . . 121.39(13) ?
C27 C23 C10 . . 120.90(14) ?
C25 C24 C23 . . 119.84(15) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
N4 C25 C24 . . 121.13(15) ?
N4 C25 H25 . . 119.4 ?
C24 C25 H25 . . 119.4 ?
N4 C26 C27 . . 120.45(15) ?
N4 C26 H26 . . 119.8 ?
C27 C26 H26 . . 119.8 ?
C26 C27 C23 . . 120.22(15) ?
C26 C27 H27 . . 119.9 ?
C23 C27 H27 . . 119.9 ?
N4 C28 C29 . . 113.42(14) ?
N4 C28 H28A . . 108.9 ?
C29 C28 H28A . . 108.9 ?
N4 C28 H28B . . 108.9 ?
C29 C28 H28B . . 108.9 ?
H28A C28 H28B . . 107.7 ?
C34 C29 C30 . . 118.72(17) ?
C34 C29 C28 . . 124.18(15) ?
C30 C29 C28 . . 117.05(16) ?
C31 C30 C29 . . 120.4(2) ?
C31 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
C32 C31 C30 . . 120.5(2) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 119.8(2) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C32 C33 C34 . . 120.1(2) ?
C32 C33 H33 . . 119.9 ?
C34 C33 H33 . . 119.9 ?
C29 C34 C33 . . 120.40(18) ?
C29 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
F1 C35 F2 . . 108.2(6) ?
F1 C35 F3 . . 104.9(6) ?
F2 C35 F3 . . 105.2(6) ?
F1 C35 S1 . . 113.0(5) ?
F2 C35 S1 . . 112.3(5) ?
F3 C35 S1 . . 112.7(5) ?
O3 S1 O2 . . 116.5(4) ?
O3 S1 O1 . . 112.6(4) ?
O2 S1 O1 . . 117.0(4) ?
O3 S1 C35 . . 102.7(3) ?
O2 S1 C35 . . 103.6(4) ?
O1 S1 C35 . . 101.5(3) ?
F3A C35A F2A . . 109.1(9) ?
F3A C35A F1A . . 106.1(8) ?
F2A C35A F1A . . 106.4(8) ?
F3A C35A S1A . . 110.9(7) ?
F2A C35A S1A . . 110.8(7) ?
F1A C35A S1A . . 113.3(7) ?
O1A S1A O3A . . 116.9(5) ?
O1A S1A O2A . . 117.0(6) ?
O3A S1A O2A . . 108.3(5) ?
O1A S1A C35A . . 107.0(5) ?
O3A S1A C35A . . 103.0(5) ?
O2A S1A C35A . . 102.6(5) ?
F6 C36 F5 . . 99.7(8) ?
F6 C36 F4 . . 107.6(7) ?
F5 C36 F4 . . 105.0(7) ?
F6 C36 S2 . . 114.6(6) ?
F5 C36 S2 . . 112.5(6) ?
F4 C36 S2 . . 115.9(6) ?
O6 S2 O5 . . 114.3(6) ?
O6 S2 O4 . . 116.6(7) ?
O5 S2 O4 . . 114.4(7) ?
O6 S2 C36 . . 105.0(6) ?
O5 S2 C36 . . 102.0(4) ?
O4 S2 C36 . . 101.9(7) ?
F5A C36A F6A . . 118.7(9) ?
F5A C36A F4A . . 100.2(8) ?
F6A C36A F4A . . 105.6(9) ?
F5A C36A S2A . . 112.2(8) ?
F6A C36A S2A . . 111.7(7) ?
F4A C36A S2A . . 106.8(7) ?
O4A S2A O6A . . 117.2(8) ?
O4A S2A O5A . . 111.6(6) ?
O6A S2A O5A . . 113.6(8) ?
O4A S2A C36A . . 106.8(6) ?
O6A S2A C36A . . 107.2(8) ?
O5A S2A C36A . . 98.2(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 N1 3_676 2.0283(12) ?
Ca1 N1 . 2.0284(12) ?
Ca1 N2 3_676 2.0927(12) ?
Ca1 N2 . 2.0928(12) ?
Ca1 C4 . 3.0430(14) ?
Ca1 C4 3_676 3.0430(14) ?
Ca1 C1 . 3.0698(14) ?
Ca1 C1 3_676 3.0698(14) ?
Ca1 C6 . 3.0751(14) ?
Ca1 C6 3_676 3.0751(14) ?
Ca1 C9 3_676 3.1010(14) ?
Ca1 C9 . 3.1011(14) ?
Ca1 H2A . 1.263(17) ?
Ca1 H2A 3_676 1.263(17) ?
O7 H7A . 0.862(18) ?
O7 H7B . 0.875(17) ?
O8 H8A . 0.865(17) ?
O8 H8B . 0.885(17) ?
N1 C4 . 1.3653(18) ?
N1 C1 . 1.3658(18) ?
N2 C9 . 1.3677(19) ?
N2 C6 . 1.3702(19) ?
N2 H2A . 0.839(16) ?
N4 C25 . 1.336(2) ?
N4 C26 . 1.339(2) ?
N4 C28 . 1.4843(19) ?
C1 C10 3_676 1.404(2) ?
C1 C2 . 1.451(2) ?
C2 C3 . 1.337(2) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.450(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.401(2) ?
C5 C6 . 1.394(2) ?
C5 C11A . 1.499(2) ?
C5 C11 . 1.500(2) ?
C6 C7 . 1.426(2) ?
C7 C8 . 1.350(2) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.431(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.401(2) ?
C10 C23 . 1.491(2) ?
C11 C12 . 1.380(7) ?
C11 C15 . 1.393(7) ?
C12 C13 . 1.375(7) ?
C12 H12 . 0.9300 ?
C13 N3 . 1.323(7) ?
C13 H13 . 0.9300 ?
N3 C14 . 1.342(7) ?
N3 C16 . 1.506(6) ?
C14 C15 . 1.375(7) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.513(7) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C22 . 1.381(6) ?
C17 C18 . 1.385(6) ?
C18 C19 . 1.391(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.382(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.373(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.369(6) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C11A C12A . 1.379(11) ?
C11A C15A . 1.388(12) ?
C12A C13A . 1.387(11) ?
C12A H12A . 0.9300 ?
C13A N3A . 1.329(11) ?
C13A H13A . 0.9300 ?
N3A C14A . 1.337(10) ?
N3A C16A . 1.505(10) ?
C14A C15A . 1.362(11) ?
C14A H14A . 0.9300 ?
C15A H15A . 0.9300 ?
C16A C17A . 1.495(10) ?
C16A H16C . 0.9700 ?
C16A H16D . 0.9700 ?
C17A C18A . 1.382(7) ?
C17A C22A . 1.390(7) ?
C18A C19A . 1.377(7) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.377(8) ?
C19A H19A . 0.9300 ?
C20A C21A . 1.380(8) ?
C20A H20A . 0.9300 ?
C21A C22A . 1.385(7) ?
C21A H21A . 0.9300 ?
C22A H22A . 0.9300 ?
C23 C24 . 1.383(2) ?
C23 C27 . 1.392(2) ?
C24 C25 . 1.372(2) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 C27 . 1.371(2) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 C29 . 1.503(2) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C34 . 1.379(3) ?
C29 C30 . 1.389(2) ?
C30 C31 . 1.374(3) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.370(4) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.372(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.387(3) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C35 F1 . 1.298(8) ?
C35 F2 . 1.305(8) ?
C35 F3 . 1.314(8) ?
C35 S1 . 1.823(7) ?
S1 O3 . 1.396(4) ?
S1 O2 . 1.405(5) ?
S1 O1 . 1.429(5) ?
C35A F3A . 1.289(10) ?
C35A F2A . 1.292(11) ?
C35A F1A . 1.299(11) ?
C35A S1A . 1.786(10) ?
S1A O1A . 1.365(6) ?
S1A O3A . 1.425(7) ?
S1A O2A . 1.434(7) ?
C36 F6 . 1.285(8) ?
C36 F5 . 1.288(8) ?
C36 F4 . 1.309(8) ?
C36 S2 . 1.812(8) ?
S2 O6 . 1.414(8) ?
S2 O5 . 1.426(7) ?
S2 O4 . 1.430(8) ?
C36A F5A . 1.302(10) ?
C36A F6A . 1.318(9) ?
C36A F4A . 1.345(10) ?
C36A S2A . 1.793(9) ?
S2A O4A . 1.389(8) ?
S2A O6A . 1.408(9) ?
S2A O5A . 1.449(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A O1 . 0.862(18) 2.04(2) 2.817(5) 150(3) yes
O7 H7A O3A . 0.862(18) 2.14(2) 2.874(6) 143(3) yes
O7 H7B O4 . 0.875(17) 2.24(3) 2.965(11) 140(3) yes
O7 H7B O6A . 0.875(17) 2.29(3) 3.048(10) 144(3) yes
O8 H8A O2 2_746 0.865(17) 2.077(18) 2.914(6) 163(3) yes
O8 H8A O2A 2_746 0.865(17) 1.94(2) 2.789(7) 167(3) yes
O8 H8B O7 . 0.885(17) 1.957(18) 2.838(3) 174(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C1 C10 . . . 3_676 -179.03(14) ?
Ca1 N1 C1 C10 . . . 3_676 3.8(2) ?
C4 N1 C1 C2 . . . . 1.37(17) ?
Ca1 N1 C1 C2 . . . . -175.84(10) ?
C4 N1 C1 Ca1 . . . . 177.21(18) ?
N1 C1 C2 C3 . . . . -1.34(18) ?
C10 C1 C2 C3 3_676 . . . 179.06(15) ?
Ca1 C1 C2 C3 . . . . -4.8(2) ?
C1 C2 C3 C4 . . . . 0.71(18) ?
C1 N1 C4 C5 . . . . -178.69(14) ?
Ca1 N1 C4 C5 . . . . -1.4(2) ?
C1 N1 C4 C3 . . . . -0.93(16) ?
Ca1 N1 C4 C3 . . . . 176.37(10) ?
C1 N1 C4 Ca1 . . . . -177.29(17) ?
C2 C3 C4 N1 . . . . 0.11(18) ?
C2 C3 C4 C5 . . . . 177.93(15) ?
C2 C3 C4 Ca1 . . . . 3.4(2) ?
N1 C4 C5 C6 . . . . 1.8(2) ?
C3 C4 C5 C6 . . . . -175.64(15) ?
Ca1 C4 C5 C6 . . . . 1.09(16) ?
N1 C4 C5 C11A . . . . -176.3(7) ?
C3 C4 C5 C11A . . . . 6.2(7) ?
Ca1 C4 C5 C11A . . . . -177.1(7) ?
N1 C4 C5 C11 . . . . -177.6(4) ?
C3 C4 C5 C11 . . . . 4.9(5) ?
Ca1 C4 C5 C11 . . . . -178.4(4) ?
C9 N2 C6 C5 . . . . -179.82(15) ?
Ca1 N2 C6 C5 . . . . 5.5(2) ?
C9 N2 C6 C7 . . . . 0.13(17) ?
Ca1 N2 C6 C7 . . . . -174.54(11) ?
C9 N2 C6 Ca1 . . . . 174.66(18) ?
C4 C5 C6 N2 . . . . -4.2(3) ?
C11A C5 C6 N2 . . . . 174.0(7) ?
C11 C5 C6 N2 . . . . 175.3(4) ?
C4 C5 C6 C7 . . . . 175.87(16) ?
C11A C5 C6 C7 . . . . -6.0(7) ?
C11 C5 C6 C7 . . . . -4.7(5) ?
C4 C5 C6 Ca1 . . . . -1.08(16) ?
C11A C5 C6 Ca1 . . . . 177.1(7) ?
C11 C5 C6 Ca1 . . . . 178.4(4) ?
N2 C6 C7 C8 . . . . 0.26(19) ?
C5 C6 C7 C8 . . . . -179.80(16) ?
Ca1 C6 C7 C8 . . . . -4.6(2) ?
C6 C7 C8 C9 . . . . -0.5(2) ?
C6 N2 C9 C10 . . . . -178.49(15) ?
Ca1 N2 C9 C10 . . . . -4.0(2) ?
C6 N2 C9 C8 . . . . -0.44(17) ?
Ca1 N2 C9 C8 . . . . 174.08(11) ?
C6 N2 C9 Ca1 . . . . -174.52(19) ?
C7 C8 C9 N2 . . . . 0.60(19) ?
C7 C8 C9 C10 . . . . 178.62(16) ?
C7 C8 C9 Ca1 . . . . 5.6(2) ?
N2 C9 C10 C1 . . . 3_676 1.6(3) ?
C8 C9 C10 C1 . . . 3_676 -176.11(16) ?
Ca1 C9 C10 C1 . . . 3_676 -0.62(16) ?
N2 C9 C10 C23 . . . . 179.82(14) ?
C8 C9 C10 C23 . . . . 2.2(2) ?
Ca1 C9 C10 C23 . . . . 177.66(11) ?
C6 C5 C11 C12 . . . . -95.2(5) ?
C4 C5 C11 C12 . . . . 84.3(5) ?
C6 C5 C11 C15 . . . . 86.8(6) ?
C4 C5 C11 C15 . . . . -93.7(6) ?
C15 C11 C12 C13 . . . . -0.4(2) ?
C5 C11 C12 C13 . . . . -178.7(6) ?
C11 C12 C13 N3 . . . . -0.6(3) ?
C12 C13 N3 C14 . . . . 1.5(5) ?
C12 C13 N3 C16 . . . . -173.5(6) ?
C13 N3 C14 C15 . . . . -1.3(6) ?
C16 N3 C14 C15 . . . . 173.8(6) ?
N3 C14 C15 C11 . . . . 0.2(6) ?
C12 C11 C15 C14 . . . . 0.6(5) ?
C5 C11 C15 C14 . . . . 178.7(7) ?
C13 N3 C16 C17 . . . . 101.8(6) ?
C14 N3 C16 C17 . . . . -73.2(6) ?
N3 C16 C17 C22 . . . . 94.9(5) ?
N3 C16 C17 C18 . . . . -84.8(4) ?
C22 C17 C18 C19 . . . . -0.2(3) ?
C16 C17 C18 C19 . . . . 179.5(2) ?
C17 C18 C19 C20 . . . . 0.6(5) ?
C18 C19 C20 C21 . . . . 0.1(7) ?
C19 C20 C21 C22 . . . . -1.3(7) ?
C20 C21 C22 C17 . . . . 1.8(7) ?
C18 C17 C22 C21 . . . . -1.0(5) ?
C16 C17 C22 C21 . . . . 179.3(3) ?
C6 C5 C11A C12A . . . . -107.4(8) ?
C4 C5 C11A C12A . . . . 70.9(8) ?
C6 C5 C11A C15A . . . . 73.1(8) ?
C4 C5 C11A C15A . . . . -108.5(7) ?
C15A C11A C12A C13A . . . . 0.0(3) ?
C5 C11A C12A C13A . . . . -179.5(11) ?
C11A C12A C13A N3A . . . . -0.1(3) ?
C12A C13A N3A C14A . . . . 0.6(6) ?
C12A C13A N3A C16A . . . . -179.9(10) ?
C13A N3A C14A C15A . . . . -0.9(8) ?
C16A N3A C14A C15A . . . . 179.6(9) ?
N3A C14A C15A C11A . . . . 0.7(8) ?
C12A C11A C15A C14A . . . . -0.2(6) ?
C5 C11A C15A C14A . . . . 179.3(10) ?
C13A N3A C16A C17A . . . . 103.7(9) ?
C14A N3A C16A C17A . . . . -76.7(10) ?
N3A C16A C17A C18A . . . . -95.8(8) ?
N3A C16A C17A C22A . . . . 84.5(8) ?
C22A C17A C18A C19A . . . . -0.2(4) ?
C16A C17A C18A C19A . . . . -179.9(3) ?
C17A C18A C19A C20A . . . . -0.2(6) ?
C18A C19A C20A C21A . . . . 0.2(8) ?
C19A C20A C21A C22A . . . . 0.3(8) ?
C20A C21A C22A C17A . . . . -0.8(8) ?
C18A C17A C22A C21A . . . . 0.8(6) ?
C16A C17A C22A C21A . . . . -179.5(4) ?
C9 C10 C23 C24 . . . . 60.9(2) ?
C1 C10 C23 C24 3_676 . . . -120.65(17) ?
C9 C10 C23 C27 . . . . -116.97(17) ?
C1 C10 C23 C27 3_676 . . . 61.4(2) ?
C27 C23 C24 C25 . . . . 4.0(2) ?
C10 C23 C24 C25 . . . . -174.02(15) ?
C26 N4 C25 C24 . . . . -1.1(3) ?
C28 N4 C25 C24 . . . . 177.82(16) ?
C23 C24 C25 N4 . . . . -2.1(3) ?
C25 N4 C26 C27 . . . . 2.3(3) ?
C28 N4 C26 C27 . . . . -176.68(16) ?
N4 C26 C27 C23 . . . . -0.2(3) ?
C24 C23 C27 C26 . . . . -2.8(3) ?
C10 C23 C27 C26 . . . . 175.14(16) ?
C25 N4 C28 C29 . . . . 93.82(19) ?
C26 N4 C28 C29 . . . . -87.2(2) ?
N4 C28 C29 C34 . . . . -17.9(2) ?
N4 C28 C29 C30 . . . . 164.71(16) ?
C34 C29 C30 C31 . . . . 0.5(3) ?
C28 C29 C30 C31 . . . . 178.00(18) ?
C29 C30 C31 C32 . . . . -0.6(3) ?
C30 C31 C32 C33 . . . . 0.0(3) ?
C31 C32 C33 C34 . . . . 0.8(3) ?
C30 C29 C34 C33 . . . . 0.3(3) ?
C28 C29 C34 C33 . . . . -177.04(18) ?
C32 C33 C34 C29 . . . . -0.9(3) ?
F1 C35 S1 O3 . . . . -69.7(7) ?
F2 C35 S1 O3 . . . . 53.1(7) ?
F3 C35 S1 O3 . . . . 171.7(6) ?
F1 C35 S1 O2 . . . . 52.1(7) ?
F2 C35 S1 O2 . . . . 174.8(6) ?
F3 C35 S1 O2 . . . . -66.6(6) ?
F1 C35 S1 O1 . . . . 173.8(6) ?
F2 C35 S1 O1 . . . . -63.5(7) ?
F3 C35 S1 O1 . . . . 55.1(6) ?
F3A C35A S1A O1A . . . . 64.2(9) ?
F2A C35A S1A O1A . . . . -57.0(9) ?
F1A C35A S1A O1A . . . . -176.5(7) ?
F3A C35A S1A O3A . . . . -171.9(8) ?
F2A C35A S1A O3A . . . . 66.8(9) ?
F1A C35A S1A O3A . . . . -52.7(9) ?
F3A C35A S1A O2A . . . . -59.5(10) ?
F2A C35A S1A O2A . . . . 179.3(8) ?
F1A C35A S1A O2A . . . . 59.8(9) ?
F6 C36 S2 O6 . . . . -58.2(7) ?
F5 C36 S2 O6 . . . . -171.1(8) ?
F4 C36 S2 O6 . . . . 68.1(9) ?
F6 C36 S2 O5 . . . . 61.3(7) ?
F5 C36 S2 O5 . . . . -51.6(8) ?
F4 C36 S2 O5 . . . . -172.4(8) ?
F6 C36 S2 O4 . . . . 179.7(8) ?
F5 C36 S2 O4 . . . . 66.9(9) ?
F4 C36 S2 O4 . . . . -54.0(10) ?
F5A C36A S2A O4A . . . . -83.9(9) ?
F6A C36A S2A O4A . . . . 52.2(10) ?
F4A C36A S2A O4A . . . . 167.3(8) ?
F5A C36A S2A O6A . . . . 42.6(11) ?
F6A C36A S2A O6A . . . . 178.7(10) ?
F4A C36A S2A O6A . . . . -66.3(10) ?
F5A C36A S2A O5A . . . . 160.5(8) ?
F6A C36A S2A O5A . . . . -63.4(9) ?
F4A C36A S2A O5A . . . . 51.6(8) ?
