#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/33/2013341.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_2013341
loop_
_publ_author_name
'Mitsunobu Doi'
'Akiko Asano'
'Kenji Yoza'
_publ_section_title
;
 cis,cis-Ceratospongamide
 N,N-dimethylacetamide hemisolvate in the presence of
 twinning
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o323
_journal_page_last               o325
_journal_paper_doi               10.1107/S010827010300369X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C41 H49 N7 O6 S, 0.5C4 H9 N O'
_chemical_formula_moiety         'C41 H49 N7 O6 S, 0.5C4 H9 N O'
_chemical_formula_sum            'C43 H53.5 N7.5 O6.5 S'
_chemical_formula_weight         811.51
_chemical_name_common            ccs1
_chemical_name_systematic
;
cis,cis-Ceratospongamide, N,N-dimethylacetamide hemisolvate
cyclo(-Ile-Oxz-Phe-Pro-Thz-Phe-Pro-)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6034(7)
_cell_length_b                   12.6075(7)
_cell_length_c                   53.536(3)
_cell_measurement_reflns_used    8337
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.3
_cell_volume                     8506.7(8)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINTPLUS (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Seldrick & Gould, 1996)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker AXS SMART APEX area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            102830
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0.37
_diffrn_standards_interval_count 102830
_diffrn_standards_interval_time  '330 min'
_diffrn_standards_number         1242
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.8830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.274
_refine_ls_abs_structure_details '(Flack, 1983), 8904 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         20493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0783P)²+1.9396P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                20401
_reflns_number_total             20493
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob1101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_original_formula_sum        'C43 H53.5 N7.5 O6.5 S1'
_cod_database_code               2013341
_cod_database_fobs_code          2013341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N_11 1.0954(2) 0.9757(2) -0.07393(5) 0.0237(5) Uani d . 1 . . N
H1_11 1.0386 0.9694 -0.0834 0.028 Uiso calc R 1 . . H
CA_11 1.1023(2) 1.0612(2) -0.05547(5) 0.0203(5) Uani d . 1 . . C
H2_11 1.1789 1.0722 -0.0513 0.024 Uiso calc R 1 . . H
CB_11 1.0566(2) 1.1684(2) -0.06495(5) 0.0213(5) Uani d . 1 . . C
H3_11 1.0612 1.2203 -0.0509 0.026 Uiso calc R 1 . . H
CG2_11 1.1257(3) 1.2099(3) -0.08609(6) 0.0312(7) Uani d . 1 . . C
H4_11 1.1995 1.2142 -0.0804 0.047 Uiso calc R 1 . . H
H5_11 1.1011 1.2805 -0.0911 0.047 Uiso calc R 1 . . H
H6_11 1.1210 1.1616 -0.1004 0.047 Uiso calc R 1 . . H
CG1_11 0.9397(3) 1.1598(3) -0.07247(7) 0.0275(6) Uani d . 1 . . C
H7_11 0.9347 1.1173 -0.0880 0.033 Uiso calc R 1 . . H
H8_11 0.9010 1.1210 -0.0592 0.033 Uiso calc R 1 . . H
CD_11 0.8857(3) 1.2654(3) -0.07672(8) 0.0391(8) Uani d . 1 . . C
H9_11 0.8116 1.2536 -0.0815 0.059 Uiso calc R 1 . . H
H10_11 0.9222 1.3038 -0.0901 0.059 Uiso calc R 1 . . H
H11_11 0.8884 1.3074 -0.0613 0.059 Uiso calc R 1 . . H
C3_12 1.0449(2) 1.0285(2) -0.03183(5) 0.0196(5) Uani d . 1 . . C
N_12 0.9768(2) 0.9570(2) -0.02982(5) 0.0227(5) Uani d . 1 . . N
CA_12 0.9383(2) 0.9629(2) -0.00380(5) 0.0208(5) Uani d . 1 . . C
H1_12 0.9553 0.8950 0.0050 0.025 Uiso calc R 1 . . H
CB_12 1.0011(2) 1.0548(2) 0.00859(5) 0.0203(5) Uani d . 1 . . C
H2_12 0.9511 1.1125 0.0137 0.024 Uiso calc R 1 . . H
OG1_12 1.06879(18) 1.09188(19) -0.01193(4) 0.0245(5) Uani d . 1 . . O
CG2_12 1.0707(3) 1.0249(3) 0.03038(6) 0.0261(6) Uani d . 1 . . C
H3_12 1.1069 1.0883 0.0367 0.039 Uiso calc R 1 . . H
H4_12 1.1235 0.9728 0.0249 0.039 Uiso calc R 1 . . H
H5_12 1.0270 0.9942 0.0437 0.039 Uiso calc R 1 . . H
C_12 0.8192(2) 0.9837(2) -0.00210(6) 0.0220(6) Uani d . 1 . . C
O_12 0.7757(2) 0.9947(2) 0.01791(4) 0.0326(5) Uani d . 1 . . O
N_13 0.7684(2) 0.9918(2) -0.02427(5) 0.0228(5) Uani d . 1 . . N
H1_13 0.8044 0.9807 -0.0381 0.027 Uiso calc R 1 . . H
CA_13 0.6560(2) 1.0184(3) -0.02602(5) 0.0221(6) Uani d . 1 . . C
H2_13 0.6146 0.9780 -0.0132 0.026 Uiso calc R 1 . . H
CB_13 0.6395(2) 1.1383(2) -0.02243(6) 0.0225(5) Uani d . 1 . . C
H3_13 0.6658 1.1595 -0.0057 0.027 Uiso calc R 1 . . H
H4_13 0.6808 1.1775 -0.0352 0.027 Uiso calc R 1 . . H
CG_13 0.5221(2) 1.1672(2) -0.02479(6) 0.0243(6) Uani d . 1 . . C
CD1_13 0.4513(3) 1.1447(3) -0.00601(7) 0.0318(7) Uani d . 1 . . C
H5_13 0.4751 1.1101 0.0087 0.038 Uiso calc R 1 . . H
CE1_13 0.3438(3) 1.1729(3) -0.00848(7) 0.0355(8) Uani d . 1 . . C
H6_13 0.2950 1.1557 0.0044 0.043 Uiso calc R 1 . . H
CZ_13 0.3092(3) 1.2247(3) -0.02927(7) 0.0346(8) Uani d . 1 . . C
H7_13 0.2365 1.2438 -0.0308 0.042 Uiso calc R 1 . . H
CE2_13 0.3808(3) 1.2499(3) -0.04855(7) 0.0348(7) Uani d . 1 . . C
H8_13 0.3574 1.2879 -0.0629 0.042 Uiso calc R 1 . . H
CD2_13 0.4862(3) 1.2186(2) -0.04641(6) 0.0248(6) Uani d . 1 . . C
H9_13 0.5342 1.2322 -0.0597 0.030 Uiso calc R 1 . . H
C_13 0.6208(2) 0.9862(3) -0.05250(6) 0.0235(6) Uani d . 1 . . C
O_13 0.6546(2) 1.0365(2) -0.07044(4) 0.0331(5) Uani d . 1 . . O
N_14 0.5565(2) 0.9029(2) -0.05508(5) 0.0204(5) Uani d . 1 . . N
CA_14 0.5234(2) 0.8289(2) -0.03504(6) 0.0223(6) Uani d . 1 . . C
H1_14 0.4851 0.8675 -0.0215 0.027 Uiso calc R 1 . . H
CB_14 0.4480(2) 0.7541(3) -0.04915(6) 0.0262(6) Uani d . 1 . . C
H2_14 0.3746 0.7820 -0.0491 0.031 Uiso calc R 1 . . H
H3_14 0.4482 0.6824 -0.0416 0.031 Uiso calc R 1 . . H
CG_14 0.4930(3) 0.7513(3) -0.07594(6) 0.0312(7) Uani d . 1 . . C
H4_14 0.5539 0.7019 -0.0772 0.037 Uiso calc R 1 . . H
H5_14 0.4380 0.7298 -0.0881 0.037 Uiso calc R 1 . . H
CD_14 0.5280(3) 0.8657(3) -0.08026(6) 0.0295(7) Uani d . 1 . . C
H6_14 0.5898 0.8690 -0.0917 0.035 Uiso calc R 1 . . H
H7_14 0.4695 0.9086 -0.0874 0.035 Uiso calc R 1 . . H
C3_15 0.6203(2) 0.7721(2) -0.02484(5) 0.0193(5) Uani d . 1 . . C
N_15 0.70147(19) 0.7452(2) -0.03833(5) 0.0210(5) Uani d . 1 . . N
CA_15 0.7759(2) 0.6943(3) -0.02420(6) 0.0222(6) Uani d . 1 . . C
CB_15 0.7523(2) 0.6803(2) 0.00046(5) 0.0210(5) Uani d . 1 . . C
H1_15 0.7955 0.6447 0.0123 0.025 Uiso calc R 1 . . H
SG_15 0.63120(5) 0.73790(6) 0.006472(12) 0.01943(13) Uani d . 1 . . S
C_15 0.8797(2) 0.6640(2) -0.03552(5) 0.0201(5) Uani d . 1 . . C
O_15 0.95088(18) 0.6215(2) -0.02345(4) 0.0288(5) Uani d . 1 . . O
N_16 0.8880(2) 0.6919(2) -0.05976(5) 0.0246(5) Uani d . 1 . . N
H1_16 0.8318 0.7176 -0.0674 0.030 Uiso calc R 1 . . H
CA_16 0.9864(2) 0.6809(2) -0.07371(5) 0.0223(5) Uani d . 1 . . C
H2_16 1.0471 0.7082 -0.0635 0.027 Uiso calc R 1 . . H
C_16 0.9728(2) 0.7488(3) -0.09714(5) 0.0254(6) Uani d . 1 . . C
O_16 0.88736(18) 0.7489(2) -0.10802(4) 0.0344(5) Uani d . 1 . . O
CB_16 1.0071(3) 0.5632(3) -0.08124(6) 0.0287(7) Uani d . 1 . . C
H3_16 0.9964 0.5172 -0.0665 0.034 Uiso calc R 1 . . H
H4_16 0.9551 0.5418 -0.0941 0.034 Uiso calc R 1 . . H
CG_16 1.1180(2) 0.5463(2) -0.09125(6) 0.0220(6) Uani d . 1 . . C
CD1_16 1.1374(3) 0.5466(3) -0.11633(6) 0.0286(7) Uani d . 1 . . C
H5_16 1.0804 0.5561 -0.1277 0.034 Uiso calc R 1 . . H
CE1_16 1.2412(4) 0.5329(3) -0.12540(7) 0.0358(8) Uani d . 1 . . C
H6_16 1.2547 0.5323 -0.1429 0.043 Uiso calc R 1 . . H
CZ_16 1.3242(3) 0.5201(3) -0.10837(10) 0.0434(10) Uani d . 1 . . C
H7_16 1.3951 0.5133 -0.1142 0.052 Uiso calc R 1 . . H
CE2_16 1.3037(3) 0.5174(3) -0.08353(9) 0.0410(10) Uani d . 1 . . C
H8_16 1.3601 0.5064 -0.0720 0.049 Uiso calc R 1 . . H
CD2_16 1.2012(3) 0.5306(3) -0.07473(7) 0.0315(7) Uani d . 1 . . C
H9_16 1.1878 0.5288 -0.0573 0.038 Uiso calc R 1 . . H
N_17 1.05478(19) 0.8074(2) -0.10558(4) 0.0193(5) Uani d . 1 . . N
CA_17 1.1625(2) 0.8155(2) -0.09506(5) 0.0177(5) Uani d . 1 . . C
H1_17 1.1833 0.7468 -0.0871 0.021 Uiso calc R 1 . . H
CB_17 1.2300(2) 0.8356(2) -0.11824(5) 0.0236(6) Uani d . 1 . . C
H2_17 1.2481 0.7682 -0.1267 0.028 Uiso calc R 1 . . H
H3_17 1.2963 0.8733 -0.1139 0.028 Uiso calc R 1 . . H
CG_17 1.1582(3) 0.9050(3) -0.13484(6) 0.0257(6) Uani d . 1 . . C
H4_17 1.1597 0.9800 -0.1294 0.031 Uiso calc R 1 . . H
H5_17 1.1796 0.9007 -0.1526 0.031 Uiso calc R 1 . . H
CD_17 1.0489(3) 0.8562(3) -0.13078(6) 0.0270(6) Uani d . 1 . . C
H6_17 0.9929 0.9113 -0.1314 0.032 Uiso calc R 1 . . H
H7_17 1.0335 0.8019 -0.1437 0.032 Uiso calc R 1 . . H
C_17 1.1757(2) 0.9071(2) -0.07638(5) 0.0194(5) Uani d . 1 . . C
O_17 1.2583(2) 0.9164(2) -0.06496(6) 0.0429(7) Uani d . 1 . . O
N_21 0.2861(2) 0.2251(2) -0.17215(4) 0.0216(5) Uani d . 1 . . N
H1_21 0.2991 0.2736 -0.1607 0.026 Uiso calc R 1 . . H
CA_21 0.1910(3) 0.2355(4) -0.18764(6) 0.0330(8) Uani d . 1 . . C
H2_21 0.1567 0.1649 -0.1904 0.040 Uiso calc R 1 . . H
CB_21 0.1098(3) 0.3170(4) -0.17379(7) 0.0376(8) Uani d . 1 . . C
H3_21 0.1485 0.3848 -0.1704 0.045 Uiso calc R 1 . . H
CG2_21 0.0137(3) 0.3420(4) -0.19044(8) 0.0472(10) Uani d . 1 . . C
H4_21 0.0382 0.3730 -0.2062 0.071 Uiso calc R 1 . . H
H5_21 -0.0329 0.3924 -0.1819 0.071 Uiso calc R 1 . . H
H6_21 -0.0255 0.2764 -0.1939 0.071 Uiso calc R 1 . . H
CG1_21 0.0761(3) 0.2678(3) -0.14821(7) 0.0357(7) Uani d . 1 . . C
H7_21 0.1401 0.2583 -0.1377 0.043 Uiso calc R 1 . . H
H8_21 0.0285 0.3181 -0.1395 0.043 Uiso calc R 1 . . H
CD_21 0.0212(4) 0.1641(3) -0.15071(8) 0.0434(9) Uani d . 1 . . C
H9_21 0.0022 0.1375 -0.1341 0.065 Uiso calc R 1 . . H
H10_21 0.0685 0.1133 -0.1590 0.065 Uiso calc R 1 . . H
H11_21 -0.0433 0.1732 -0.1607 0.065 Uiso calc R 1 . . H
C3_22 0.2200(2) 0.2868(3) -0.21226(5) 0.0226(6) Uani d . 1 . . C
N_22 0.2919(2) 0.3552(2) -0.21507(5) 0.0246(5) Uani d . 1 . . N
CA_22 0.2848(2) 0.3903(2) -0.24106(5) 0.0184(5) Uani d . 1 . . C
H1_22 0.3516 0.3706 -0.2500 0.022 Uiso calc R 1 . . H
CB_22 0.1899(2) 0.3273(2) -0.25270(5) 0.0209(6) Uani d . 1 . . C
H2_22 0.1305 0.3771 -0.2567 0.025 Uiso calc R 1 . . H
OG1_22 0.15892(17) 0.25733(19) -0.23197(4) 0.0235(4) Uani d . 1 . . O
CG2_22 0.2156(3) 0.2605(3) -0.27529(5) 0.0262(6) Uani d . 1 . . C
H3_22 0.1511 0.2248 -0.2811 0.039 Uiso calc R 1 . . H
H4_22 0.2689 0.2072 -0.2708 0.039 Uiso calc R 1 . . H
H5_22 0.2434 0.3059 -0.2886 0.039 Uiso calc R 1 . . H
C_22 0.2660(2) 0.5101(3) -0.24386(5) 0.0224(6) Uani d . 1 . . C
O_22 0.2623(2) 0.5508(2) -0.26429(4) 0.0366(6) Uani d . 1 . . O
N_23 0.2512(2) 0.5611(2) -0.22214(5) 0.0277(6) Uani d . 1 . . N
H1_23 0.2549 0.5248 -0.2081 0.033 Uiso calc R 1 . . H
CA_23 0.2295(2) 0.6732(3) -0.22093(5) 0.0211(5) Uani d . 1 . . C
H2_23 0.2694 0.7110 -0.2344 0.025 Uiso calc R 1 . . H
CB_23 0.1091(2) 0.6951(3) -0.22366(6) 0.0248(6) Uani d . 1 . . C
H3_23 0.0837 0.6639 -0.2395 0.030 Uiso calc R 1 . . H
H4_23 0.0708 0.6597 -0.2098 0.030 Uiso calc R 1 . . H
CG_23 0.0831(2) 0.8120(3) -0.22338(6) 0.0261(6) Uani d . 1 . . C
CD1_23 0.0287(3) 0.8568(3) -0.20365(6) 0.0302(7) Uani d . 1 . . C
H5_23 0.0088 0.8141 -0.1898 0.036 Uiso calc R 1 . . H
CE1_23 0.0030(3) 0.9639(3) -0.20392(7) 0.0393(9) Uani d . 1 . . C
H6_23 -0.0364 0.9936 -0.1905 0.047 Uiso calc R 1 . . H
CZ_23 0.0339(3) 1.0262(3) -0.22321(8) 0.0370(8) Uani d . 1 . . C
H7_23 0.0172 1.0997 -0.2231 0.044 Uiso calc R 1 . . H
CE2_23 0.0897(3) 0.9837(3) -0.24310(8) 0.0420(9) Uani d . 1 . . C
H8_23 0.1104 1.0275 -0.2567 0.050 Uiso calc R 1 . . H
CD2_23 0.1152(3) 0.8766(3) -0.24302(7) 0.0333(7) Uani d . 1 . . C
H9_23 0.1547 0.8473 -0.2565 0.040 Uiso calc R 1 . . H
C_23 0.2689(2) 0.7105(2) -0.19511(5) 0.0207(5) Uani d . 1 . . C
O_23 0.2188(2) 0.6862(2) -0.17656(4) 0.0338(5) Uani d . 1 . . O
N_24 0.36046(19) 0.7647(2) -0.19413(4) 0.0198(4) Uani d . 1 . . N
CA_24 0.4296(2) 0.7944(2) -0.21538(5) 0.0185(5) Uani d . 1 . . C
H1_24 0.3878 0.8312 -0.2287 0.022 Uiso calc R 1 . . H
CB_24 0.5078(2) 0.8724(2) -0.20263(6) 0.0226(6) Uani d . 1 . . C
H2_24 0.5766 0.8745 -0.2116 0.027 Uiso calc R 1 . . H
H3_24 0.4779 0.9450 -0.2019 0.027 Uiso calc R 1 . . H
CG_24 0.5207(2) 0.8253(3) -0.17635(5) 0.0233(6) Uani d . 1 . . C
H4_24 0.5713 0.7652 -0.1764 0.028 Uiso calc R 1 . . H
H5_24 0.5458 0.8796 -0.1644 0.028 Uiso calc R 1 . . H
CD_24 0.4090(2) 0.7881(2) -0.16985(5) 0.0204(5) Uani d . 1 . . C
H6_24 0.4113 0.7238 -0.1592 0.025 Uiso calc R 1 . . H
H7_24 0.3692 0.8443 -0.1610 0.025 Uiso calc R 1 . . H
C3_25 0.4847(2) 0.6971(2) -0.22575(5) 0.0184(5) Uani d . 1 . . C
N_25 0.5111(2) 0.61612(19) -0.21243(4) 0.0192(5) Uani d . 1 . . N
CA_25 0.5615(2) 0.5411(2) -0.22698(5) 0.0203(5) Uani d . 1 . . C
CB_25 0.5773(2) 0.5669(2) -0.25135(5) 0.0175(5) Uani d . 1 . . C
H1_25 0.6143 0.5249 -0.2632 0.021 Uiso calc R 1 . . H
SG_25 0.51953(6) 0.68767(6) -0.257144(11) 0.01896(13) Uani d . 1 . . S
C_25 0.5937(2) 0.4365(2) -0.21589(5) 0.0204(5) Uani d . 1 . . C
O_25 0.63395(19) 0.36627(18) -0.22882(4) 0.0245(4) Uani d . 1 . . O
N_26 0.5708(2) 0.42640(18) -0.19163(4) 0.0193(5) Uani d . 1 . . N
H1_26 0.5477 0.4819 -0.1833 0.023 Uiso calc R 1 . . H
CA_26 0.5834(2) 0.3254(2) -0.17867(5) 0.0185(5) Uani d . 1 . . C
H2_26 0.5537 0.2661 -0.1889 0.022 Uiso calc R 1 . . H
CB_26 0.7042(2) 0.3062(3) -0.17320(6) 0.0249(6) Uani d . 1 . . C
H3_26 0.7448 0.3133 -0.1889 0.030 Uiso calc R 1 . . H
H4_26 0.7300 0.3612 -0.1615 0.030 Uiso calc R 1 . . H
CG_26 0.7247(2) 0.1978(3) -0.16210(5) 0.0214(6) Uani d . 1 . . C
CD1_26 0.7339(2) 0.1088(3) -0.17757(6) 0.0267(6) Uani d . 1 . . C
H5_26 0.7287 0.1167 -0.1952 0.032 Uiso calc R 1 . . H
CE1_26 0.7508(3) 0.0085(3) -0.16719(8) 0.0364(8) Uani d . 1 . . C
H6_26 0.7584 -0.0516 -0.1777 0.044 Uiso calc R 1 . . H
CZ_26 0.7565(3) -0.0031(4) -0.14139(8) 0.0393(9) Uani d . 1 . . C
H7_26 0.7675 -0.0713 -0.1343 0.047 Uiso calc R 1 . . H
CE2_26 0.7461(3) 0.0844(3) -0.12604(6) 0.0334(7) Uani d . 1 . . C
H8_26 0.7499 0.0761 -0.1084 0.040 Uiso calc R 1 . . H
CD2_26 0.7300(2) 0.1838(3) -0.13624(5) 0.0263(6) Uani d . 1 . . C
H9_26 0.7225 0.2434 -0.1255 0.032 Uiso calc R 1 . . H
C_26 0.5254(2) 0.3340(2) -0.15400(5) 0.0192(5) Uani d . 1 . . C
O_26 0.5304(2) 0.41646(18) -0.14181(4) 0.0273(5) Uani d . 1 . . O
N_27 0.47048(19) 0.24794(19) -0.14544(4) 0.0177(4) Uani d . 1 . . N
CA_27 0.4539(2) 0.1465(2) -0.15803(5) 0.0161(5) Uani d . 1 . . C
H1_27 0.5179 0.1278 -0.1682 0.019 Uiso calc R 1 . . H
CB_27 0.4428(3) 0.0692(2) -0.13593(6) 0.0246(6) Uani d . 1 . . C
H2_27 0.4009 0.0060 -0.1407 0.030 Uiso calc R 1 . . H
H3_27 0.5132 0.0461 -0.1298 0.030 Uiso calc R 1 . . H
CG_27 0.3844(3) 0.1357(3) -0.11614(5) 0.0241(6) Uani d . 1 . . C
H4_27 0.3969 0.1072 -0.0992 0.029 Uiso calc R 1 . . H
H5_27 0.3071 0.1372 -0.1194 0.029 Uiso calc R 1 . . H
CD_27 0.4335(3) 0.2468(3) -0.11907(5) 0.0243(6) Uani d . 1 . . C
H6_27 0.3800 0.3029 -0.1161 0.029 Uiso calc R 1 . . H
H7_27 0.4935 0.2569 -0.1074 0.029 Uiso calc R 1 . . H
C_27 0.3533(2) 0.1448(3) -0.17474(5) 0.0233(6) Uani d . 1 . . C
O_27 0.3397(2) 0.0706(3) -0.18887(5) 0.0444(7) Uani d . 1 . . O
O1_31 0.8734(5) 0.4650(4) -0.13343(11) 0.115(3) Uani d . 1 . . O
C1_31 0.8190(5) 0.5436(6) -0.14094(13) 0.0780(19) Uani d . 1 . . C
C2_31 0.8236(8) 0.6133(6) -0.16272(11) 0.092(2) Uani d . 1 . . C
H1_31 0.7660 0.6654 -0.1618 0.138 Uiso calc R 1 . . H
H2_31 0.8158 0.5710 -0.1780 0.138 Uiso calc R 1 . . H
H3_31 0.8920 0.6503 -0.1630 0.138 Uiso calc R 1 . . H
N1_31 0.7347(4) 0.5627(5) -0.12776(12) 0.087(2) Uani d . 1 . . N
C3_31 0.7181(4) 0.4969(4) -0.10277(11) 0.0585(13) Uani d . 1 . . C
H4_31 0.6522 0.5195 -0.0947 0.088 Uiso calc R 1 . . H
H5_31 0.7780 0.5095 -0.0915 0.088 Uiso calc R 1 . . H
H6_31 0.7138 0.4212 -0.1067 0.088 Uiso calc R 1 . . H
C4_31 0.6558(4) 0.6504(5) -0.12969(12) 0.0631(14) Uani d . 1 . . C
H7_31 0.6017 0.6418 -0.1167 0.095 Uiso calc R 1 . . H
H8_31 0.6220 0.6484 -0.1462 0.095 Uiso calc R 1 . . H
H9_31 0.6918 0.7186 -0.1275 0.095 Uiso calc R 1 . . H
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'
S S 0.1246 0.1234 '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
Ca_11 N_11 C_17 119.8(2)
Ca_11 N_11 H1_11 120.2
C_17 N_11 H1_11 120.0
N_11 Ca_11 Cb_11 113.4(2)
N_11 Ca_11 C3_12 109.6(2)
N_11 Ca_11 H2_11 108.1
Cb_11 Ca_11 C3_12 109.4(2)
Cb_11 Ca_11 H2_11 108.1
C3_12 Ca_11 H2_11 108.2
Ca_11 Cb_11 Cg2_11 109.3(2)
Ca_11 Cb_11 Cg1_11 112.4(2)
Ca_11 Cb_11 H3_11 107.6
Cg2_11 Cb_11 Cg1_11 112.3(3)
Cg2_11 Cb_11 H3_11 107.6
Cg1_11 Cb_11 H3_11 107.5
Cb_11 Cg2_11 H4_11 109.3
Cb_11 Cg2_11 H5_11 109.6
Cb_11 Cg2_11 H6_11 109.5
H4_11 Cg2_11 H5_11 109.6
H4_11 Cg2_11 H6_11 109.5
H5_11 Cg2_11 H6_11 109.3
Cb_11 Cg1_11 Cd_11 114.2(3)
Cb_11 Cg1_11 H7_11 108.7
Cb_11 Cg1_11 H8_11 108.7
Cd_11 Cg1_11 H7_11 108.7
Cd_11 Cg1_11 H8_11 108.7
H7_11 Cg1_11 H8_11 107.7
Cg1_11 Cd_11 H9_11 109.6
Cg1_11 Cd_11 H10_11 109.5
Cg1_11 Cd_11 H11_11 109.4
H9_11 Cd_11 H10_11 109.4
H9_11 Cd_11 H11_11 109.6
H10_11 Cd_11 H11_11 109.4
Ca_11 C3_12 N_12 126.6(2)
Ca_11 C3_12 Og1_12 112.8(2)
N_12 C3_12 Og1_12 120.4(3)
C3_12 N_12 Ca_12 105.7(2)
N_12 Ca_12 Cb_12 105.8(2)
N_12 Ca_12 C_12 112.8(2)
N_12 Ca_12 H1_12 109.3
Cb_12 Ca_12 C_12 110.3(2)
Cb_12 Ca_12 H1_12 109.2
C_12 Ca_12 H1_12 109.2
Ca_12 Cb_12 Og1_12 102.4(2)
Ca_12 Cb_12 Cg2_12 116.2(2)
Ca_12 Cb_12 H2_12 109.8
Og1_12 Cb_12 Cg2_12 108.7(2)
Og1_12 Cb_12 H2_12 109.8
Cg2_12 Cb_12 H2_12 109.7
C3_12 Og1_12 Cb_12 105.6(2)
Cb_12 Cg2_12 H3_12 109.5
Cb_12 Cg2_12 H4_12 109.3
Cb_12 Cg2_12 H5_12 109.6
H3_12 Cg2_12 H4_12 109.5
H3_12 Cg2_12 H5_12 109.4
H4_12 Cg2_12 H5_12 109.5
Ca_12 C_12 O_12 121.2(3)
Ca_12 C_12 N_13 115.2(2)
O_12 C_12 N_13 123.6(3)
C_12 N_13 Ca_13 122.2(2)
C_12 N_13 H1_13 118.8
Ca_13 N_13 H1_13 118.9
N_13 Ca_13 Cb_13 110.4(2)
N_13 Ca_13 C_13 106.2(2)
N_13 Ca_13 H2_13 110.2
Cb_13 Ca_13 C_13 109.6(3)
Cb_13 Ca_13 H2_13 110.1
C_13 Ca_13 H2_13 110.3
Ca_13 Cb_13 Cg_13 110.8(2)
Ca_13 Cb_13 H3_13 109.4
Ca_13 Cb_13 H4_13 109.4
Cg_13 Cb_13 H3_13 109.5
Cg_13 Cb_13 H4_13 109.4
H3_13 Cb_13 H4_13 108.2
Cb_13 Cg_13 Cd1_13 121.2(3)
Cb_13 Cg_13 Cd2_13 119.4(3)
Cd1_13 Cg_13 Cd2_13 119.3(3)
Cg_13 Cd1_13 Ce1_13 120.3(3)
Cg_13 Cd1_13 H5_13 119.8
Ce1_13 Cd1_13 H5_13 119.9
Cd1_13 Ce1_13 Cz_13 120.4(4)
Cd1_13 Ce1_13 H6_13 119.9
Cz_13 Ce1_13 H6_13 119.7
Ce1_13 Cz_13 Ce2_13 120.2(4)
Ce1_13 Cz_13 H7_13 120.0
Ce2_13 Cz_13 H7_13 119.8
Cz_13 Ce2_13 Cd2_13 119.2(3)
Cz_13 Ce2_13 H8_13 120.4
Cd2_13 Ce2_13 H8_13 120.3
Cg_13 Cd2_13 Ce2_13 120.5(3)
Cg_13 Cd2_13 H9_13 119.8
Ce2_13 Cd2_13 H9_13 119.7
Ca_13 C_13 O_13 119.0(3)
Ca_13 C_13 N_14 118.6(3)
O_13 C_13 N_14 122.5(3)
C_13 N_14 Ca_14 126.3(3)
C_13 N_14 Cd_14 119.6(3)
Ca_14 N_14 Cd_14 113.2(3)
N_14 Ca_14 Cb_14 101.8(2)
N_14 Ca_14 C3_15 109.3(2)
N_14 Ca_14 H1_14 110.8
Cb_14 Ca_14 C3_15 112.6(2)
Cb_14 Ca_14 H1_14 110.9
C3_15 Ca_14 H1_14 111.0
Ca_14 Cb_14 Cg_14 104.1(3)
Ca_14 Cb_14 H2_14 111.0
Ca_14 Cb_14 H3_14 111.0
Cg_14 Cb_14 H2_14 110.8
Cg_14 Cb_14 H3_14 111.0
H2_14 Cb_14 H3_14 109.0
Cb_14 Cg_14 Cd_14 103.0(3)
Cb_14 Cg_14 H4_14 111.2
Cb_14 Cg_14 H5_14 111.1
Cd_14 Cg_14 H4_14 111.1
Cd_14 Cg_14 H5_14 111.2
H4_14 Cg_14 H5_14 109.0
N_14 Cd_14 Cg_14 103.5(3)
N_14 Cd_14 H6_14 111.1
N_14 Cd_14 H7_14 111.2
Cg_14 Cd_14 H6_14 111.1
Cg_14 Cd_14 H7_14 111.1
H6_14 Cd_14 H7_14 108.9
Ca_14 C3_15 N_15 123.9(2)
Ca_14 C3_15 Sg_15 121.9(2)
N_15 C3_15 Sg_15 114.2(2)
C3_15 N_15 Ca_15 110.9(2)
N_15 Ca_15 Cb_15 116.6(3)
N_15 Ca_15 C_15 119.9(2)
Cb_15 Ca_15 C_15 123.4(3)
Ca_15 Cb_15 Sg_15 108.6(2)
Ca_15 Cb_15 H1_15 125.6
Sg_15 Cb_15 H1_15 125.7
C3_15 Sg_15 Cb_15 89.68(13)
Ca_15 C_15 O_15 122.6(2)
Ca_15 C_15 N_16 113.1(2)
O_15 C_15 N_16 124.3(3)
C_15 N_16 Ca_16 122.4(2)
C_15 N_16 H1_16 118.8
Ca_16 N_16 H1_16 118.9
N_16 Ca_16 C_16 105.8(2)
N_16 Ca_16 Cb_16 111.5(2)
N_16 Ca_16 H2_16 109.8
C_16 Ca_16 Cb_16 109.8(2)
C_16 Ca_16 H2_16 109.9
Cb_16 Ca_16 H2_16 109.9
Ca_16 C_16 O_16 119.3(2)
Ca_16 C_16 N_17 119.7(3)
O_16 C_16 N_17 120.9(3)
Ca_16 Cb_16 Cg_16 112.3(3)
Ca_16 Cb_16 H3_16 109.2
Ca_16 Cb_16 H4_16 109.2
Cg_16 Cb_16 H3_16 109.1
Cg_16 Cb_16 H4_16 109.1
H3_16 Cb_16 H4_16 107.8
Cb_16 Cg_16 Cd1_16 120.9(3)
Cb_16 Cg_16 Cd2_16 119.6(3)
Cd1_16 Cg_16 Cd2_16 119.5(3)
Cg_16 Cd1_16 Ce1_16 120.4(3)
Cg_16 Cd1_16 H5_16 119.7
Ce1_16 Cd1_16 H5_16 119.9
Cd1_16 Ce1_16 Cz_16 119.1(4)
Cd1_16 Ce1_16 H6_16 120.5
Cz_16 Ce1_16 H6_16 120.5
Ce1_16 Cz_16 Ce2_16 120.0(4)
Ce1_16 Cz_16 H7_16 120.0
Ce2_16 Cz_16 H7_16 119.9
Cz_16 Ce2_16 Cd2_16 120.6(4)
Cz_16 Ce2_16 H8_16 119.8
Cd2_16 Ce2_16 H8_16 119.6
Cg_16 Cd2_16 Ce2_16 120.4(3)
Cg_16 Cd2_16 H9_16 119.8
Ce2_16 Cd2_16 H9_16 119.8
C_16 N_17 Ca_17 128.0(2)
C_16 N_17 Cd_17 119.6(2)
Ca_17 N_17 Cd_17 111.4(2)
N_17 Ca_17 Cb_17 102.4(2)
N_17 Ca_17 C_17 113.6(2)
N_17 Ca_17 H1_17 110.1
Cb_17 Ca_17 C_17 110.1(2)
Cb_17 Ca_17 H1_17 110.1
C_17 Ca_17 H1_17 110.2
Ca_17 Cb_17 Cg_17 103.7(2)
Ca_17 Cb_17 H2_17 111.0
Ca_17 Cb_17 H3_17 111.1
Cg_17 Cb_17 H2_17 111.0
Cg_17 Cb_17 H3_17 111.0
H2_17 Cb_17 H3_17 109.0
Cb_17 Cg_17 Cd_17 102.7(3)
Cb_17 Cg_17 H4_17 111.2
Cb_17 Cg_17 H5_17 111.3
Cd_17 Cg_17 H4_17 111.2
Cd_17 Cg_17 H5_17 111.2
H4_17 Cg_17 H5_17 109.3
N_17 Cd_17 Cg_17 104.6(3)
N_17 Cd_17 H6_17 110.9
N_17 Cd_17 H7_17 110.9
Cg_17 Cd_17 H6_17 110.8
Cg_17 Cd_17 H7_17 110.8
H6_17 Cd_17 H7_17 108.7
N_11 C_17 Ca_17 117.9(2)
N_11 C_17 O_17 122.5(3)
Ca_17 C_17 O_17 119.6(3)
Ca_21 N_21 C_27 122.1(3)
Ca_21 N_21 H1_21 119.0
C_27 N_21 H1_21 118.9
N_21 Ca_21 Cb_21 108.2(3)
N_21 Ca_21 C3_22 109.5(3)
N_21 Ca_21 H2_21 111.0
Cb_21 Ca_21 C3_22 106.2(3)
Cb_21 Ca_21 H2_21 110.9
C3_22 Ca_21 H2_21 110.9
Ca_21 Cb_21 Cg2_21 111.1(3)
Ca_21 Cb_21 Cg1_21 108.6(3)
Ca_21 Cb_21 H3_21 108.4
Cg2_21 Cb_21 Cg1_21 112.1(3)
Cg2_21 Cb_21 H3_21 108.3
Cg1_21 Cb_21 H3_21 108.2
Cb_21 Cg2_21 H4_21 109.4
Cb_21 Cg2_21 H5_21 109.6
Cb_21 Cg2_21 H6_21 109.5
H4_21 Cg2_21 H5_21 109.4
H4_21 Cg2_21 H6_21 109.4
H5_21 Cg2_21 H6_21 109.5
Cb_21 Cg1_21 Cd_21 113.4(3)
Cb_21 Cg1_21 H7_21 108.9
Cb_21 Cg1_21 H8_21 108.9
Cd_21 Cg1_21 H7_21 108.9
Cd_21 Cg1_21 H8_21 108.9
H7_21 Cg1_21 H8_21 107.7
Cg1_21 Cd_21 H9_21 109.5
Cg1_21 Cd_21 H10_21 109.4
Cg1_21 Cd_21 H11_21 109.4
H9_21 Cd_21 H10_21 109.6
H9_21 Cd_21 H11_21 109.4
H10_21 Cd_21 H11_21 109.5
Ca_21 C3_22 N_22 124.8(3)
Ca_21 C3_22 Og1_22 115.0(2)
N_22 C3_22 Og1_22 120.2(3)
C3_22 N_22 Ca_22 106.1(2)
N_22 Ca_22 Cb_22 105.8(2)
N_22 Ca_22 C_22 113.6(2)
N_22 Ca_22 H1_22 109.2
Cb_22 Ca_22 C_22 110.0(2)
Cb_22 Ca_22 H1_22 109.1
C_22 Ca_22 H1_22 109.1
Ca_22 Cb_22 Og1_22 101.9(2)
Ca_22 Cb_22 Cg2_22 116.0(2)
Ca_22 Cb_22 H2_22 109.8
Og1_22 Cb_22 Cg2_22 109.1(2)
Og1_22 Cb_22 H2_22 109.8
Cg2_22 Cb_22 H2_22 109.8
C3_22 Og1_22 Cb_22 105.8(2)
Cb_22 Cg2_22 H3_22 109.4
Cb_22 Cg2_22 H4_22 109.5
Cb_22 Cg2_22 H5_22 109.5
H3_22 Cg2_22 H4_22 109.4
H3_22 Cg2_22 H5_22 109.5
H4_22 Cg2_22 H5_22 109.5
Ca_22 C_22 O_22 120.8(3)
Ca_22 C_22 N_23 114.1(3)
O_22 C_22 N_23 125.1(3)
C_22 N_23 Ca_23 122.4(3)
C_22 N_23 H1_23 118.9
Ca_23 N_23 H1_23 118.8
N_23 Ca_23 Cb_23 110.9(3)
N_23 Ca_23 C_23 106.2(2)
N_23 Ca_23 H2_23 109.8
Cb_23 Ca_23 C_23 110.2(2)
Cb_23 Ca_23 H2_23 109.8
C_23 Ca_23 H2_23 109.8
Ca_23 Cb_23 Cg_23 112.7(2)
Ca_23 Cb_23 H3_23 109.1
Ca_23 Cb_23 H4_23 109.0
Cg_23 Cb_23 H3_23 109.1
Cg_23 Cb_23 H4_23 109.1
H3_23 Cb_23 H4_23 107.8
Cb_23 Cg_23 Cd1_23 121.0(3)
Cb_23 Cg_23 Cd2_23 120.1(3)
Cd1_23 Cg_23 Cd2_23 118.9(3)
Cg_23 Cd1_23 Ce1_23 120.4(3)
Cg_23 Cd1_23 H5_23 119.8
Ce1_23 Cd1_23 H5_23 119.8
Cd1_23 Ce1_23 Cz_23 120.3(4)
Cd1_23 Ce1_23 H6_23 119.8
Cz_23 Ce1_23 H6_23 119.9
Ce1_23 Cz_23 Ce2_23 120.5(4)
Ce1_23 Cz_23 H7_23 119.8
Ce2_23 Cz_23 H7_23 119.7
Cz_23 Ce2_23 Cd2_23 119.5(4)
Cz_23 Ce2_23 H8_23 120.3
Cd2_23 Ce2_23 H8_23 120.3
Cg_23 Cd2_23 Ce2_23 120.3(4)
Cg_23 Cd2_23 H9_23 119.9
Ce2_23 Cd2_23 H9_23 119.8
Ca_23 C_23 O_23 119.2(2)
Ca_23 C_23 N_24 117.8(2)
O_23 C_23 N_24 122.9(3)
C_23 N_24 Ca_24 127.2(2)
C_23 N_24 Cd_24 119.7(2)
Ca_24 N_24 Cd_24 112.6(2)
N_24 Ca_24 Cb_24 101.3(2)
N_24 Ca_24 C3_25 110.3(2)
N_24 Ca_24 H1_24 110.8
Cb_24 Ca_24 C3_25 112.6(2)
Cb_24 Ca_24 H1_24 110.8
C3_25 Ca_24 H1_24 110.8
Ca_24 Cb_24 Cg_24 103.0(2)
Ca_24 Cb_24 H2_24 111.1
Ca_24 Cb_24 H3_24 111.2
Cg_24 Cb_24 H2_24 111.2
Cg_24 Cb_24 H3_24 111.2
H2_24 Cb_24 H3_24 109.1
Cb_24 Cg_24 Cd_24 103.3(2)
Cb_24 Cg_24 H4_24 111.2
Cb_24 Cg_24 H5_24 111.0
Cd_24 Cg_24 H4_24 111.1
Cd_24 Cg_24 H5_24 111.2
H4_24 Cg_24 H5_24 109.0
N_24 Cd_24 Cg_24 104.2(2)
N_24 Cd_24 H6_24 110.9
N_24 Cd_24 H7_24 110.9
Cg_24 Cd_24 H6_24 110.8
Cg_24 Cd_24 H7_24 110.9
H6_24 Cd_24 H7_24 109.0
Ca_24 C3_25 N_25 123.8(2)
Ca_24 C3_25 Sg_25 121.64(19)
N_25 C3_25 Sg_25 114.5(2)
C3_25 N_25 Ca_25 110.4(2)
N_25 Ca_25 Cb_25 116.4(2)
N_25 Ca_25 C_25 120.2(2)
Cb_25 Ca_25 C_25 123.4(2)
Ca_25 Cb_25 Sg_25 108.88(19)
Ca_25 Cb_25 H1_25 125.5
Sg_25 Cb_25 H1_25 125.7
C3_25 Sg_25 Cb_25 89.61(13)
Ca_25 C_25 O_25 121.3(2)
Ca_25 C_25 N_26 114.2(2)
O_25 C_25 N_26 124.5(3)
C_25 N_26 Ca_26 121.5(2)
C_25 N_26 H1_26 119.2
Ca_26 N_26 H1_26 119.3
N_26 Ca_26 Cb_26 109.2(2)
N_26 Ca_26 C_26 107.4(2)
N_26 Ca_26 H2_26 110.6
Cb_26 Ca_26 C_26 108.5(2)
Cb_26 Ca_26 H2_26 110.5
C_26 Ca_26 H2_26 110.5
Ca_26 Cb_26 Cg_26 112.2(2)
Ca_26 Cb_26 H3_26 109.2
Ca_26 Cb_26 H4_26 109.2
Cg_26 Cb_26 H3_26 109.1
Cg_26 Cb_26 H4_26 109.2
H3_26 Cb_26 H4_26 107.8
Cb_26 Cg_26 Cd1_26 120.4(3)
Cb_26 Cg_26 Cd2_26 120.8(3)
Cd1_26 Cg_26 Cd2_26 118.8(3)
Cg_26 Cd1_26 Ce1_26 120.2(3)
Cg_26 Cd1_26 H5_26 119.8
Ce1_26 Cd1_26 H5_26 120.0
Cd1_26 Ce1_26 Cz_26 119.9(4)
Cd1_26 Ce1_26 H6_26 120.2
Cz_26 Ce1_26 H6_26 120.0
Ce1_26 Cz_26 Ce2_26 120.1(4)
Ce1_26 Cz_26 H7_26 120.0
Ce2_26 Cz_26 H7_26 119.9
Cz_26 Ce2_26 Cd2_26 120.2(4)
Cz_26 Ce2_26 H8_26 119.8
Cd2_26 Ce2_26 H8_26 120.0
Cg_26 Cd2_26 Ce2_26 120.9(3)
Cg_26 Cd2_26 H9_26 119.6
Ce2_26 Cd2_26 H9_26 119.5
Ca_26 C_26 O_26 119.9(2)
Ca_26 C_26 N_27 118.7(2)
O_26 C_26 N_27 121.3(2)
C_26 N_27 Ca_27 127.8(2)
C_26 N_27 Cd_27 119.0(2)
Ca_27 N_27 Cd_27 112.6(2)
N_27 Ca_27 Cb_27 102.3(2)
N_27 Ca_27 C_27 113.3(2)
N_27 Ca_27 H1_27 110.0
Cb_27 Ca_27 C_27 111.1(2)
Cb_27 Ca_27 H1_27 110.0
C_27 Ca_27 H1_27 110.0
Ca_27 Cb_27 Cg_27 103.2(2)
Ca_27 Cb_27 H2_27 111.1
Ca_27 Cb_27 H3_27 111.1
Cg_27 Cb_27 H2_27 111.2
Cg_27 Cb_27 H3_27 111.2
H2_27 Cb_27 H3_27 109.1
Cb_27 Cg_27 Cd_27 103.5(3)
Cb_27 Cg_27 H4_27 110.9
Cb_27 Cg_27 H5_27 111.1
Cd_27 Cg_27 H4_27 111.1
Cd_27 Cg_27 H5_27 111.1
H4_27 Cg_27 H5_27 109.0
N_27 Cd_27 Cg_27 103.4(2)
N_27 Cd_27 H6_27 111.0
N_27 Cd_27 H7_27 111.0
Cg_27 Cd_27 H6_27 111.1
Cg_27 Cd_27 H7_27 111.1
H6_27 Cd_27 H7_27 109.1
N_21 C_27 Ca_27 116.8(2)
N_21 C_27 O_27 124.2(3)
Ca_27 C_27 O_27 119.0(3)
O1_31 C1_31 C2_31 134.4(7)
O1_31 C1_31 N1_31 114.5(6)
C2_31 C1_31 N1_31 110.8(6)
C1_31 C2_31 H1_31 109.5
C1_31 C2_31 H2_31 109.5
C1_31 C2_31 H3_31 109.5
H1_31 C2_31 H2_31 109.4
H1_31 C2_31 H3_31 109.5
H2_31 C2_31 H3_31 109.5
C1_31 N1_31 C3_31 118.0(5)
C1_31 N1_31 C4_31 130.2(5)
C3_31 N1_31 C4_31 111.0(5)
N1_31 C3_31 H4_31 109.4
N1_31 C3_31 H5_31 109.4
N1_31 C3_31 H6_31 109.6
H4_31 C3_31 H5_31 109.6
H4_31 C3_31 H6_31 109.4
H5_31 C3_31 H6_31 109.5
N1_31 C4_31 H7_31 109.4
N1_31 C4_31 H8_31 109.4
N1_31 C4_31 H9_31 109.5
H7_31 C4_31 H8_31 109.5
H7_31 C4_31 H9_31 109.6
H8_31 C4_31 H9_31 109.4
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
N_11 Ca_11 . 1.465(4) ?
N_11 C_17 . 1.338(4) ?
N_11 H1_11 . 0.881 ?
Ca_11 Cb_11 . 1.554(4) ?
Ca_11 C3_12 . 1.515(4) ?
Ca_11 H2_11 . 1.001 ?
Cb_11 Cg2_11 . 1.521(4) ?
Cb_11 Cg1_11 . 1.531(5) ?
Cb_11 H3_11 . 0.999 ?
Cg2_11 H4_11 . 0.980 ?
Cg2_11 H5_11 . 0.980 ?
Cg2_11 H6_11 . 0.980 ?
Cg1_11 Cd_11 . 1.512(5) ?
Cg1_11 H7_11 . 0.991 ?
Cg1_11 H8_11 . 0.991 ?
Cd_11 H9_11 . 0.980 ?
Cd_11 H10_11 . 0.979 ?
Cd_11 H11_11 . 0.981 ?
C3_12 N_12 . 1.249(4) ?
C3_12 Og1_12 . 1.365(3) ?
N_12 Ca_12 . 1.477(4) ?
Ca_12 Cb_12 . 1.552(4) ?
Ca_12 C_12 . 1.526(4) ?
Ca_12 H1_12 . 1.000 ?
Cb_12 Og1_12 . 1.467(3) ?
Cb_12 Cg2_12 . 1.508(4) ?
Cb_12 H2_12 . 1.001(3) ?
Cg2_12 H3_12 . 0.981 ?
Cg2_12 H4_12 . 0.980 ?
Cg2_12 H5_12 . 0.981 ?
C_12 O_12 . 1.211(4) ?
C_12 N_13 . 1.352(4) ?
N_13 Ca_13 . 1.459(4) ?
N_13 H1_13 . 0.880 ?
Ca_13 Cb_13 . 1.538(5) ?
Ca_13 C_13 . 1.540(4) ?
Ca_13 H2_13 . 1.001 ?
Cb_13 Cg_13 . 1.529(4) ?
Cb_13 H3_13 . 0.992 ?
Cb_13 H4_13 . 0.991 ?
Cg_13 Cd1_13 . 1.374(5) ?
Cg_13 Cd2_13 . 1.402(4) ?
Cd1_13 Ce1_13 . 1.407(5) ?
Cd1_13 H5_13 . 0.949 ?
Ce1_13 Cz_13 . 1.362(5) ?
Ce1_13 H6_13 . 0.949 ?
Cz_13 Ce2_13 . 1.407(5) ?
Cz_13 H7_13 . 0.951 ?
Ce2_13 Cd2_13 . 1.390(5) ?
Ce2_13 H8_13 . 0.952 ?
Cd2_13 H9_13 . 0.950 ?
C_13 O_13 . 1.227(4) ?
C_13 N_14 . 1.334(4) ?
N_14 Ca_14 . 1.482(4) ?
N_14 Cd_14 . 1.472(4) ?
Ca_14 Cb_14 . 1.537(4) ?
Ca_14 C3_15 . 1.517(4) ?
Ca_14 H1_14 . 0.998 ?
Cb_14 Cg_14 . 1.543(5) ?
Cb_14 H2_14 . 0.990 ?
Cb_14 H3_14 . 0.990 ?
Cg_14 Cd_14 . 1.526(5) ?
Cg_14 H4_14 . 0.991 ?
Cg_14 H5_14 . 0.989 ?
Cd_14 H6_14 . 0.992 ?
Cd_14 H7_14 . 0.991 ?
C3_15 N_15 . 1.297(4) ?
C3_15 Sg_15 . 1.736(3) ?
N_15 Ca_15 . 1.365(4) ?
Ca_15 Cb_15 . 1.365(4) ?
Ca_15 C_15 . 1.492(4) ?
Cb_15 Sg_15 . 1.721(3) ?
Cb_15 H1_15 . 0.948 ?
C_15 O_15 . 1.229(3) ?
C_15 N_16 . 1.349(4) ?
N_16 Ca_16 . 1.454(4) ?
N_16 H1_16 . 0.880 ?
Ca_16 C_16 . 1.528(4) ?
Ca_16 Cb_16 . 1.560(5) ?
Ca_16 H2_16 . 1.001 ?
C_16 O_16 . 1.224(3) ?
C_16 N_17 . 1.348(4) ?
Cb_16 Cg_16 . 1.512(5) ?
Cb_16 H3_16 . 0.989 ?
Cb_16 H4_16 . 0.988 ?
Cg_16 Cd1_16 . 1.365(5) ?
Cg_16 Cd2_16 . 1.386(5) ?
Cd1_16 Ce1_16 . 1.406(6) ?
Cd1_16 H5_16 . 0.949 ?
Ce1_16 Cz_16 . 1.397(6) ?
Ce1_16 H6_16 . 0.952 ?
Cz_16 Ce2_16 . 1.355(7) ?
Cz_16 H7_16 . 0.950 ?
Ce2_16 Cd2_16 . 1.385(5) ?
Ce2_16 H8_16 . 0.952 ?
Cd2_16 H9_16 . 0.949 ?
N_17 Ca_17 . 1.473(4) ?
N_17 Cd_17 . 1.485(4) ?
Ca_17 Cb_17 . 1.526(4) ?
Ca_17 C_17 . 1.537(4) ?
Ca_17 H1_17 . 1.000 ?
Cb_17 Cg_17 . 1.541(4) ?
Cb_17 H2_17 . 0.990 ?
Cb_17 H3_17 . 0.989 ?
Cg_17 Cd_17 . 1.524(5) ?
Cg_17 H4_17 . 0.990 ?
Cg_17 H5_17 . 0.990 ?
Cd_17 H6_17 . 0.991 ?
Cd_17 H7_17 . 0.992 ?
C_17 O_17 . 1.213(4) ?
N_21 Ca_21 . 1.463(4) ?
N_21 C_27 . 1.327(4) ?
N_21 H1_21 . 0.881 ?
Ca_21 Cb_21 . 1.629(6) ?
Ca_21 C3_22 . 1.513(5) ?
Ca_21 H2_21 . 1.000 ?
Cb_21 Cg2_21 . 1.536(6) ?
Cb_21 Cg1_21 . 1.562(6) ?
Cb_21 H3_21 . 1.001 ?
Cg2_21 H4_21 . 0.980 ?
Cg2_21 H5_21 . 0.979 ?
Cg2_21 H6_21 . 0.981 ?
Cg1_21 Cd_21 . 1.485(6) ?
Cg1_21 H7_21 . 0.991 ?
Cg1_21 H8_21 . 0.990 ?
Cd_21 H9_21 . 0.980 ?
Cd_21 H10_21 . 0.981 ?
Cd_21 H11_21 . 0.980 ?
C3_22 N_22 . 1.260(4) ?
C3_22 Og1_22 . 1.358(4) ?
N_22 Ca_22 . 1.463(4) ?
Ca_22 Cb_22 . 1.565(4) ?
Ca_22 C_22 . 1.536(5) ?
Ca_22 H1_22 . 1.000 ?
Cb_22 Og1_22 . 1.470(3) ?
Cb_22 Cg2_22 . 1.509(4) ?
Cb_22 H2_22 . 1.000 ?
Cg2_22 H3_22 . 0.980 ?
Cg2_22 H4_22 . 0.980 ?
Cg2_22 H5_22 . 0.979 ?
C_22 O_22 . 1.209(4) ?
C_22 N_23 . 1.342(4) ?
N_23 Ca_23 . 1.441(5) ?
N_23 H1_23 . 0.881 ?
Ca_23 Cb_23 . 1.549(4) ?
Ca_23 C_23 . 1.542(4) ?
Ca_23 H2_23 . 1.000 ?
Cb_23 Cg_23 . 1.510(5) ?
Cb_23 H3_23 . 0.988 ?
Cb_23 H4_23 . 0.991 ?
Cg_23 Cd1_23 . 1.380(5) ?
Cg_23 Cd2_23 . 1.390(5) ?
Cd1_23 Ce1_23 . 1.389(5) ?
Cd1_23 H5_23 . 0.950 ?
Ce1_23 Cz_23 . 1.355(6) ?
Ce1_23 H6_23 . 0.950 ?
Cz_23 Ce2_23 . 1.384(6) ?
Cz_23 H7_23 . 0.950 ?
Ce2_23 Cd2_23 . 1.388(5) ?
Ce2_23 H8_23 . 0.950 ?
Cd2_23 H9_23 . 0.951 ?
C_23 O_23 . 1.216(4) ?
C_23 N_24 . 1.342(4) ?
N_24 Ca_24 . 1.481(4) ?
N_24 Cd_24 . 1.467(3) ?
Ca_24 Cb_24 . 1.551(4) ?
Ca_24 C3_25 . 1.515(4) ?
Ca_24 H1_24 . 1.001 ?
Cb_24 Cg_24 . 1.536(4) ?
Cb_24 H2_24 . 0.992 ?
Cb_24 H3_24 . 0.991 ?
Cg_24 Cd_24 . 1.524(4) ?
Cg_24 H4_24 . 0.990 ?
Cg_24 H5_24 . 0.989 ?
Cd_24 H6_24 . 0.992 ?
Cd_24 H7_24 . 0.989 ?
C3_25 N_25 . 1.289(4) ?
C3_25 Sg_25 . 1.741(3) ?
N_25 Ca_25 . 1.380(4) ?
Ca_25 Cb_25 . 1.359(4) ?
Ca_25 C_25 . 1.502(4) ?
Cb_25 Sg_25 . 1.716(3) ?
Cb_25 H1_25 . 0.949 ?
C_25 O_25 . 1.233(3) ?
C_25 N_26 . 1.337(3) ?
N_26 Ca_26 . 1.459(3) ?
N_26 H1_26 . 0.879 ?
Ca_26 Cb_26 . 1.569(4) ?
Ca_26 C_26 . 1.513(4) ?
Ca_26 H2_26 . 0.999 ?
Cb_26 Cg_26 . 1.513(5) ?
Cb_26 H3_26 . 0.988 ?
Cb_26 H4_26 . 0.989 ?
Cg_26 Cd1_26 . 1.399(5) ?
Cg_26 Cd2_26 . 1.397(4) ?
Cd1_26 Ce1_26 . 1.398(5) ?
Cd1_26 H5_26 . 0.951 ?
Ce1_26 Cz_26 . 1.391(6) ?
Ce1_26 H6_26 . 0.949 ?
Cz_26 Ce2_26 . 1.382(6) ?
Cz_26 H7_26 . 0.950 ?
Ce2_26 Cd2_26 . 1.382(5) ?
Ce2_26 H8_26 . 0.951 ?
Cd2_26 H9_26 . 0.951 ?
C_26 O_26 . 1.229(3) ?
C_26 N_27 . 1.366(4) ?
N_27 Ca_27 . 1.461(4) ?
N_27 Cd_27 . 1.487(4) ?
Ca_27 Cb_27 . 1.539(4) ?
Ca_27 C_27 . 1.552(4) ?
Ca_27 H1_27 . 1.001 ?
Cb_27 Cg_27 . 1.539(5) ?
Cb_27 H2_27 . 0.989 ?
Cb_27 H3_27 . 0.990 ?
Cg_27 Cd_27 . 1.539(5) ?
Cg_27 H4_27 . 0.988 ?
Cg_27 H5_27 . 0.990 ?
Cd_27 H6_27 . 0.990 ?
Cd_27 H7_27 . 0.989 ?
C_27 O_27 . 1.215(5) ?
O1_31 C1_31 . 1.270(9) ?
C1_31 C2_31 . 1.461(10) ?
C1_31 N1_31 . 1.298(9) ?
C2_31 H1_31 . 0.980 ?
C2_31 H2_31 . 0.982 ?
C2_31 H3_31 . 0.980 ?
N1_31 C3_31 . 1.588(9) ?
N1_31 C4_31 . 1.491(8) ?
C3_31 H4_31 . 0.979 ?
C3_31 H5_31 . 0.979 ?
C3_31 H6_31 . 0.979 ?
C4_31 H7_31 . 0.980 ?
C4_31 H8_31 . 0.982 ?
C4_31 H9_31 . 0.979 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652366
