#------------------------------------------------------------------------------
#$Date: 2022-04-12 00:54:32 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129954.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_7129954
loop_
_publ_author_name
'Badjic, Jovica D.'
'Xie, Han'
'Finnegan, Tyler J.'
'Liyana Gunawardana, Vageesha W.'
'Moore, Curtis'
'Xie, William'
_publ_section_title
;
 A Double-Decker Cage for Allosteric Encapsulation of ATP
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00927G
_journal_year                    2022
_chemical_formula_moiety         'C90 H102 N12 O6, 6(C3 H7 N O)'
_chemical_formula_sum            'C108 H144 N18 O12'
_chemical_formula_weight         1886.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-02-09
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.128(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.854(3)
_cell_length_b                   16.764(3)
_cell_length_c                   27.767(4)
_cell_measurement_reflns_used    9382
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      21.762
_cell_measurement_theta_min      2.434
_cell_volume                     11223(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            180560
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         1.480
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_correction_T_min  0.0246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0555 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.5604.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       Block
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0737
_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)+(0.1218P)²+16.0729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7345
_reflns_number_total             10288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00927g2.cif
_cod_data_source_block           Badjic_HX20190814
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        11222(3)
_cod_database_code               7129954
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of N6, H2 of N2, H4 of N4, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H5 of N5, H1 of N1, H3 of N3
2. Restrained distances
 N5-H5 = N3-H3 = N1-H1
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11S) = Uanis(C11B)
Uanis(C12S) = Uanis(C12B)
Uanis(C10B) = Uanis(C10S)
Uanis(O4B) = Uanis(O4S)
Uanis(N4B) = Uanis(N4S)
4. Rigid body (RIGU) restrains
 O2S, N2S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O3S, C9S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O4S, N4S, C10S, C11S, C12S, O4B, N4B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O3S, N3S, C7S, C8S, C9S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{O3S, N3S, C7S, C9S, C8S} sigma for 1-2: 0.02, 1-3: 0.02
{O4B, N4B, C10B, C11B, C12B} sigma for 1-2: 0.02, 1-3: 0.02
{O4S, N4S, C10S, C11S, C12S} sigma for 1-2: 0.02, 1-3: 0.02
as in
{O1S, N1S, C1S, C2S, C3S}
6. Others
 Fixed Sof: O2S(0.5) N2S(0.5) C4S(0.5) H4S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
 H5SC(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) O3S(0.5) N3S(0.5) C7S(0.5)
 H7S(0.5) C9S(0.5) H9SA(0.5) H9SB(0.5) H9SC(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5)
 H8SC(0.5) O4S(0.5) N4S(0.5) C10S(0.5) H10S(0.5) C11S(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) C12S(0.5) H12A(0.5) H12B(0.5) H12C(0.5) O4B(0.5) N4B(0.5) C10B(0.5)
 H10B(0.5) C11B(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C12B(0.5) H12D(0.5)
 H12E(0.5) H12F(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B),
 C21(H21A,H21B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
  C42(H42A,H42B), C44(H44A,H44B)
7.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C23(H23),
 C25(H25), C26(H26), C27(H27), C36(H36), C38(H38), C39(H39), C40(H40), C1S(H1S),
  C4S(H4S), C7S(H7S), C10S(H10S), C10B(H10B)
7.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C45(H45A,H45B,H45C), C2S(H2SA,H2SB,
 H2SC), C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,H6SC), C9S(H9SA,
 H9SB,H9SC), C8S(H8SA,H8SB,H8SC), C11S(H11A,H11B,H11C), C12S(H12A,H12B,H12C),
 C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 360 electrons were 
found in a volume of 1344Å³ in 2 voids per unit cell. 
This is consistent with the presence of 0.5[C3H7NO], 
0.5[C4H10O] per Asymmetric Unit which accounts for 328 
electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
O1 O 0.61075(10) 0.93794(13) 0.34099(9) 0.0664(6) Uani 1 1 d . . . . .
O2 O 0.96120(10) 0.74939(14) 0.53684(9) 0.0669(6) Uani 1 1 d . . . . .
O3 O 0.65790(11) 0.54336(13) 0.58821(8) 0.0671(6) Uani 1 1 d . . . . .
N1 N 0.63412(11) 0.62105(14) 0.22422(9) 0.0498(6) Uani 1 1 d D . . . .
H1 H 0.6675(10) 0.640(2) 0.2504(12) 0.075 Uiso 1 1 d D U . . .
N2 N 0.67604(10) 0.84290(14) 0.36222(9) 0.0487(6) Uani 1 1 d . . . . .
H2 H 0.688025 0.800223 0.352078 0.058 Uiso 1 1 calc R U . . .
N3 N 0.84919(11) 0.45983(17) 0.37424(11) 0.0597(7) Uani 1 1 d D . . . .
H3 H 0.8366(16) 0.445(2) 0.3999(13) 0.090 Uiso 1 1 d D U . . .
N4 N 0.88875(11) 0.66927(15) 0.52148(10) 0.0539(6) Uani 1 1 d . . . . .
H4 H 0.870133 0.626256 0.505262 0.065 Uiso 1 1 calc R U . . .
N5 N 0.64180(12) 0.36089(15) 0.37674(10) 0.0565(6) Uani 1 1 d D . . . .
H5 H 0.6464(16) 0.4155(12) 0.3810(15) 0.085 Uiso 1 1 d D U . . .
N6 N 0.66231(10) 0.58473(13) 0.51319(9) 0.0487(6) Uani 1 1 d . . . . .
H6 H 0.660180 0.572649 0.481498 0.058 Uiso 1 1 calc R U . . .
C1 C 0.67540(12) 0.48679(16) 0.24728(11) 0.0470(6) Uani 1 1 d . . . . .
C2 C 0.73257(12) 0.47645(16) 0.26992(10) 0.0466(6) Uani 1 1 d . . . . .
C3 C 0.75758(12) 0.41542(16) 0.30788(11) 0.0470(6) Uani 1 1 d . . . . .
C4 C 0.72502(12) 0.36725(16) 0.32422(11) 0.0474(6) Uani 1 1 d . . . . .
C5 C 0.66793(12) 0.38058(16) 0.30348(11) 0.0478(7) Uani 1 1 d . . . . .
C6 C 0.64246(12) 0.44043(17) 0.26470(11) 0.0489(7) Uani 1 1 d . . . . .
C7 C 0.64741(13) 0.54722(17) 0.20315(11) 0.0521(7) Uani 1 1 d . . . . .
H7A H 0.672160 0.560178 0.186338 0.062 Uiso 1 1 calc R U . . .
H7B H 0.612846 0.524040 0.175225 0.062 Uiso 1 1 calc R U . . .
C8 C 0.60789(12) 0.68007(17) 0.18219(11) 0.0500(7) Uani 1 1 d . . . . .
H8A H 0.575348 0.655592 0.152380 0.060 Uiso 1 1 calc R U . . .
H8B H 0.634379 0.696275 0.168045 0.060 Uiso 1 1 calc R U . . .
C9 C 0.58944(11) 0.75279(16) 0.20145(10) 0.0450(6) Uani 1 1 d . . . . .
C10 C 0.61877(12) 0.78114(17) 0.25366(11) 0.0486(7) Uani 1 1 d . . . . .
H10 H 0.651148 0.753750 0.277786 0.058 Uiso 1 1 calc R U . . .
C11 C 0.60150(11) 0.84872(16) 0.27105(11) 0.0449(6) Uani 1 1 d . . . . .
C12 C 0.55458(12) 0.88912(18) 0.23547(12) 0.0531(7) Uani 1 1 d . . . . .
H12 H 0.543081 0.936387 0.246588 0.064 Uiso 1 1 calc R U . . .
C13 C 0.52464(13) 0.8608(2) 0.18404(12) 0.0568(8) Uani 1 1 d . . . . .
H13 H 0.491964 0.887963 0.160238 0.068 Uiso 1 1 calc R U . . .
C14 C 0.54168(11) 0.79330(18) 0.16669(11) 0.0486(7) Uani 1 1 d . . . . .
H14 H 0.520832 0.774522 0.131081 0.058 Uiso 1 1 calc R U . . .
C15 C 0.63022(13) 0.88011(17) 0.32731(12) 0.0497(7) Uani 1 1 d . . . . .
C16 C 0.70651(15) 0.87280(17) 0.41737(11) 0.0559(8) Uani 1 1 d . . . . .
H16A H 0.681497 0.907296 0.425846 0.067 Uiso 1 1 calc R U . . .
H16B H 0.737815 0.906163 0.419458 0.067 Uiso 1 1 calc R U . . .
C17 C 0.72900(13) 0.80742(16) 0.45929(10) 0.0461(6) Uani 1 1 d . . . . .
C18 C 0.76881(14) 0.52986(18) 0.25420(12) 0.0537(7) Uani 1 1 d . . . . .
H18A H 0.805315 0.536224 0.285608 0.064 Uiso 1 1 calc R U . . .
H18B H 0.751446 0.583278 0.244831 0.064 Uiso 1 1 calc R U . . .
C19 C 0.77803(15) 0.4983(2) 0.20675(13) 0.0642(8) Uani 1 1 d . . . . .
H19A H 0.742525 0.496811 0.174471 0.096 Uiso 1 1 calc R U . . .
H19B H 0.793650 0.444365 0.214916 0.096 Uiso 1 1 calc R U . . .
H19C H 0.803795 0.533533 0.200632 0.096 Uiso 1 1 calc R U . . .
C20 C 0.81977(12) 0.40251(18) 0.33125(12) 0.0526(7) Uani 1 1 d . . . . .
H20A H 0.828839 0.347574 0.345567 0.063 Uiso 1 1 calc R U . . .
H20B H 0.832037 0.408739 0.302653 0.063 Uiso 1 1 calc R U . . .
C21 C 0.90896(15) 0.4472(3) 0.39809(18) 0.0862(13) Uani 1 1 d . . . . .
H21A H 0.919899 0.432544 0.369544 0.103 Uiso 1 1 calc R U . . .
H21B H 0.918757 0.402199 0.423703 0.103 Uiso 1 1 calc R U . . .
C22 C 0.94079(12) 0.5200(2) 0.42688(12) 0.0573(8) Uani 1 1 d . . . . .
C23 C 0.92416(13) 0.5664(2) 0.45836(13) 0.0597(8) Uani 1 1 d . . . . .
H23 H 0.892698 0.550408 0.463152 0.072 Uiso 1 1 calc R U . . .
C24 C 0.95173(11) 0.63515(18) 0.48299(11) 0.0493(7) Uani 1 1 d . . . . .
C25 C 0.99667(18) 0.6566(2) 0.4753(2) 0.0948(14) Uani 1 1 d . . . . .
H25 H 1.016220 0.704280 0.490967 0.114 Uiso 1 1 calc R U . . .
C26 C 1.0140(2) 0.6091(3) 0.4445(3) 0.138(3) Uani 1 1 d . . . . .
H26 H 1.045570 0.624161 0.439704 0.166 Uiso 1 1 calc R U . . .
C27 C 0.98626(19) 0.5414(3) 0.4214(2) 0.0928(14) Uani 1 1 d . . . . .
H27 H 0.999052 0.508772 0.401170 0.111 Uiso 1 1 calc R U . . .
C28 C 0.93483(12) 0.68881(18) 0.51631(10) 0.0478(7) Uani 1 1 d . . . . .
C29 C 0.86876(13) 0.7177(2) 0.55336(12) 0.0572(8) Uani 1 1 d . . . . .
H29A H 0.888833 0.769181 0.561981 0.069 Uiso 1 1 calc R U . . .
H29B H 0.877548 0.689843 0.587610 0.069 Uiso 1 1 calc R U . . .
C30 C 0.80711(12) 0.73387(16) 0.52526(10) 0.0462(6) Uani 1 1 d . . . . .
C31 C 0.75060(14) 0.29695(18) 0.36160(12) 0.0548(7) Uani 1 1 d . . . . .
H31A H 0.729996 0.287345 0.383112 0.066 Uiso 1 1 calc R U . . .
H31B H 0.789531 0.309556 0.386596 0.066 Uiso 1 1 calc R U . . .
C32 C 0.74900(15) 0.22166(19) 0.32977(14) 0.0641(8) Uani 1 1 d . . . . .
H32A H 0.710387 0.208085 0.305961 0.096 Uiso 1 1 calc R U . . .
H32B H 0.766366 0.177432 0.354637 0.096 Uiso 1 1 calc R U . . .
H32C H 0.769234 0.231264 0.308326 0.096 Uiso 1 1 calc R U . . .
C33 C 0.63390(13) 0.33158(17) 0.32390(12) 0.0523(7) Uani 1 1 d . . . . .
H33A H 0.594168 0.335043 0.298208 0.063 Uiso 1 1 calc R U . . .
H33B H 0.645284 0.274932 0.326801 0.063 Uiso 1 1 calc R U . . .
C34 C 0.60766(14) 0.31947(18) 0.39674(13) 0.0559(7) Uani 1 1 d . . . . .
H34A H 0.615066 0.261546 0.397254 0.067 Uiso 1 1 calc R U . . .
H34B H 0.568224 0.328301 0.371579 0.067 Uiso 1 1 calc R U . . .
C35 C 0.61669(11) 0.34460(17) 0.45172(12) 0.0479(6) Uani 1 1 d . . . . .
C36 C 0.63061(12) 0.42301(16) 0.46997(12) 0.0479(6) Uani 1 1 d . . . . .
H36 H 0.634980 0.461601 0.447065 0.057 Uiso 1 1 calc R U . . .
C37 C 0.63818(11) 0.44559(15) 0.52078(11) 0.0424(6) Uani 1 1 d . . . . .
C38 C 0.63144(13) 0.38947(17) 0.55384(12) 0.0535(7) Uani 1 1 d . . . . .
H38 H 0.635747 0.404638 0.588432 0.064 Uiso 1 1 calc R U . . .
C39 C 0.61844(16) 0.3112(2) 0.53693(13) 0.0675(9) Uani 1 1 d . . . . .
H39 H 0.614314 0.272591 0.559959 0.081 Uiso 1 1 calc R U . . .
C40 C 0.61153(13) 0.28974(18) 0.48640(13) 0.0582(8) Uani 1 1 d . . . . .
H40 H 0.603002 0.235867 0.475153 0.070 Uiso 1 1 calc R U . . .
C41 C 0.65348(12) 0.52840(16) 0.54319(11) 0.0468(6) Uani 1 1 d . . . . .
C42 C 0.67552(14) 0.66653(17) 0.53396(13) 0.0551(8) Uani 1 1 d . . . . .
H42A H 0.693116 0.664934 0.573651 0.066 Uiso 1 1 calc R U . . .
H42B H 0.640650 0.697363 0.521957 0.066 Uiso 1 1 calc R U . . .
C43 C 0.71404(13) 0.70890(15) 0.51551(11) 0.0464(7) Uani 1 1 d . . . . .
C44 C 0.58050(13) 0.4542(2) 0.24153(14) 0.0632(8) Uani 1 1 d . . . . .
H44A H 0.572304 0.510064 0.228904 0.076 Uiso 1 1 calc R U . . .
H44B H 0.568434 0.446591 0.270154 0.076 Uiso 1 1 calc R U . . .
C45 C 0.54729(17) 0.3980(2) 0.19480(18) 0.0882(12) Uani 1 1 d . . . . .
H45A H 0.559151 0.405048 0.166366 0.132 Uiso 1 1 calc R U . . .
H45B H 0.507681 0.410308 0.180700 0.132 Uiso 1 1 calc R U . . .
H45C H 0.553787 0.342650 0.207451 0.132 Uiso 1 1 calc R U . . .
O1S O 0.73895(13) 0.71061(17) 0.33995(11) 0.0893(8) Uani 1 1 d D . . . .
N1S N 0.82049(14) 0.73412(18) 0.33693(11) 0.0720(8) Uani 1 1 d D . . . .
C1S C 0.78527(17) 0.6891(2) 0.34661(13) 0.0722(10) Uani 1 1 d D . . . .
H1S H 0.796676 0.636550 0.359601 0.087 Uiso 1 1 calc R U . . .
C2S C 0.8047(2) 0.8139(2) 0.31673(16) 0.0955(15) Uani 1 1 d D . . . .
H2SA H 0.826621 0.852403 0.344594 0.143 Uiso 1 1 calc R U . . .
H2SB H 0.765221 0.821842 0.306649 0.143 Uiso 1 1 calc R U . . .
H2SC H 0.811634 0.821697 0.285213 0.143 Uiso 1 1 calc R U . . .
C3S C 0.8726(2) 0.6994(4) 0.3428(2) 0.1178(18) Uani 1 1 d D . . . .
H3SA H 0.874171 0.700968 0.308262 0.177 Uiso 1 1 calc R U . . .
H3SB H 0.874957 0.643945 0.354815 0.177 Uiso 1 1 calc R U . . .
H3SC H 0.903648 0.729942 0.369404 0.177 Uiso 1 1 calc R U . . .
O2S O 0.4786(4) 0.5218(5) 0.4083(3) 0.134(3) Uani 0.5 1 d . . P A -1
N2S N 0.5011(12) 0.5056(17) 0.4961(9) 0.079(2) Uani 0.5 1 d . . P A -1
C4S C 0.4969(4) 0.5479(6) 0.4521(3) 0.088(2) Uani 0.5 1 d . . P A -1
H4S H 0.509543 0.601597 0.457302 0.106 Uiso 0.5 1 calc R U P A -1
C5S C 0.4862(4) 0.4241(7) 0.4916(5) 0.102(3) Uani 0.5 1 d . . P A -1
H5SA H 0.473710 0.406662 0.454339 0.154 Uiso 0.5 1 calc R U P A -1
H5SB H 0.456143 0.416712 0.502106 0.154 Uiso 0.5 1 calc R U P A -1
H5SC H 0.518402 0.392332 0.515100 0.154 Uiso 0.5 1 calc R U P A -1
C6S C 0.5184(4) 0.5499(8) 0.5447(4) 0.099(3) Uani 0.5 1 d . . P A -1
H6SA H 0.556557 0.535361 0.569252 0.149 Uiso 0.5 1 calc R U P A -1
H6SB H 0.493860 0.537670 0.561423 0.149 Uiso 0.5 1 calc R U P A -1
H6SC H 0.516530 0.607091 0.536760 0.149 Uiso 0.5 1 calc R U P A -1
O3S O 0.4478(6) 0.1330(9) 0.1636(4) 0.212(6) Uani 0.5 1 d D . P B -1
N3S N 0.5023(6) 0.1145(3) 0.2511(5) 0.1081(19) Uani 0.5 1 d D . P B -1
C7S C 0.4529(5) 0.1190(8) 0.2096(4) 0.133(4) Uani 0.5 1 d D . P B -1
H7S H 0.420665 0.111436 0.214987 0.160 Uiso 0.5 1 calc R U P B -1
C9S C 0.5539(5) 0.1268(7) 0.2449(6) 0.140(4) Uani 0.5 1 d D . P B -1
H9SA H 0.580821 0.085222 0.264617 0.210 Uiso 0.5 1 calc R U P B -1
H9SB H 0.569476 0.179275 0.259111 0.210 Uiso 0.5 1 calc R U P B -1
H9SC H 0.545374 0.123986 0.206779 0.210 Uiso 0.5 1 calc R U P B -1
C8S C 0.5008(7) 0.1005(11) 0.3024(4) 0.171(6) Uani 0.5 1 d D . P B -1
H8SA H 0.462204 0.099666 0.296996 0.257 Uiso 0.5 1 calc R U P B -1
H8SB H 0.520915 0.143246 0.327550 0.257 Uiso 0.5 1 calc R U P B -1
H8SC H 0.518341 0.049105 0.317154 0.257 Uiso 0.5 1 calc R U P B -1
O4S O 0.8521(3) 0.4940(4) 0.5098(3) 0.1116(15) Uani 0.5 1 d D . P C 1
N4S N 0.8125(8) 0.4042(10) 0.5417(5) 0.0704(13) Uani 0.5 1 d D . P C 1
C10S C 0.8515(6) 0.4600(7) 0.5498(5) 0.0963(18) Uani 0.5 1 d D . P C 1
H10S H 0.878041 0.473341 0.585125 0.116 Uiso 0.5 1 calc R U P C 1
C11S C 0.7794(4) 0.3692(6) 0.4900(4) 0.101(2) Uani 0.5 1 d D . P C 1
H11A H 0.787201 0.311872 0.491435 0.152 Uiso 0.5 1 calc R U P C 1
H11B H 0.788558 0.394420 0.463088 0.152 Uiso 0.5 1 calc R U P C 1
H11C H 0.740041 0.377363 0.480387 0.152 Uiso 0.5 1 calc R U P C 1
C12S C 0.8018(7) 0.3827(8) 0.5875(4) 0.096(2) Uani 0.5 1 d D . P C 1
H12A H 0.835706 0.390050 0.620915 0.144 Uiso 0.5 1 calc R U P C 1
H12B H 0.790055 0.326808 0.584360 0.144 Uiso 0.5 1 calc R U P C 1
H12C H 0.772392 0.416960 0.587982 0.144 Uiso 0.5 1 calc R U P C 1
O4B O 0.8457(3) 0.4261(4) 0.4910(3) 0.1116(15) Uani 0.5 1 d D . P D 2
N4B N 0.8118(8) 0.3928(10) 0.5481(5) 0.0704(13) Uani 0.5 1 d D . P D 2
C10B C 0.8441(6) 0.4364(7) 0.5352(4) 0.0963(18) Uani 0.5 1 d D . P D 2
H10B H 0.866697 0.476250 0.559241 0.116 Uiso 0.5 1 calc R U P D 2
C11B C 0.7724(4) 0.3346(6) 0.5139(4) 0.101(2) Uani 0.5 1 d D . P D 2
H11D H 0.770962 0.289472 0.535736 0.152 Uiso 0.5 1 calc R U P D 2
H11E H 0.783878 0.315733 0.486971 0.152 Uiso 0.5 1 calc R U P D 2
H11F H 0.735570 0.359134 0.495992 0.152 Uiso 0.5 1 calc R U P D 2
C12B C 0.8130(7) 0.4076(9) 0.6017(4) 0.096(2) Uani 0.5 1 d D . P D 2
H12D H 0.844019 0.443199 0.622631 0.144 Uiso 0.5 1 calc R U P D 2
H12E H 0.817813 0.356832 0.620700 0.144 Uiso 0.5 1 calc R U P D 2
H12F H 0.778115 0.432471 0.596845 0.144 Uiso 0.5 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C7 N1 H1 107(2) . . ?
C8 N1 H1 110(2) . . ?
C8 N1 C7 111.6(2) . . ?
C15 N2 H2 119.7 . . ?
C15 N2 C16 120.5(2) . . ?
C16 N2 H2 119.7 . . ?
C20 N3 H3 102(3) . . ?
C21 N3 H3 108(3) . . ?
C21 N3 C20 111.5(2) . . ?
C28 N4 H4 119.1 . . ?
C28 N4 C29 121.8(2) . . ?
C29 N4 H4 119.1 . . ?
C33 N5 H5 114(2) . . ?
C34 N5 H5 120(2) . . ?
C34 N5 C33 112.7(2) . . ?
C41 N6 H6 120.4 . . ?
C41 N6 C42 119.3(2) . . ?
C42 N6 H6 120.4 . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 C7 120.4(3) . . ?
C6 C1 C7 118.9(3) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 C18 121.0(3) . . ?
C3 C2 C18 119.2(3) . . ?
C2 C3 C20 119.7(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C20 120.3(3) . . ?
C3 C4 C31 120.5(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 C31 119.3(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 C33 119.5(3) . . ?
C6 C5 C33 120.2(3) . . ?
C1 C6 C44 120.5(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C44 120.4(3) . . ?
N1 C7 C1 111.2(2) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 112.7(2) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 C14 118.7(3) . . ?
C14 C9 C8 119.7(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C15 123.4(3) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 C15 117.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
O1 C15 N2 121.4(3) . . ?
O1 C15 C11 120.1(3) . . ?
N2 C15 C11 118.5(2) . . ?
N2 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
N2 C16 C17 113.8(2) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C30 C17 C16 119.7(3) 7_666 . ?
C43 C17 C16 120.2(3) 7_666 . ?
C43 C17 C30 120.0(3) 7_666 7_666 ?
C2 C18 H18A 108.7 . . ?
C2 C18 H18B 108.7 . . ?
C2 C18 C19 114.1(2) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C3 110.6(2) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
N3 C21 C22 112.3(3) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C23 C22 C21 121.8(3) . . ?
C27 C22 C21 119.3(3) . . ?
C27 C22 C23 118.9(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C28 124.5(3) . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 C28 118.0(3) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.5(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
O2 C28 N4 121.4(3) . . ?
O2 C28 C24 121.0(3) . . ?
N4 C28 C24 117.5(2) . . ?
N4 C29 H29A 108.9 . . ?
N4 C29 H29B 108.9 . . ?
N4 C29 C30 113.4(2) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C17 C30 C29 120.1(3) 7_666 . ?
C43 C30 C17 119.8(3) 7_666 7_666 ?
C43 C30 C29 120.2(3) 7_666 . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
C4 C31 C32 110.8(2) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C5 110.3(2) . . ?
N5 C33 H33A 109.6 . . ?
N5 C33 H33B 109.6 . . ?
C5 C33 H33A 109.6 . . ?
C5 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N5 C34 H34A 108.7 . . ?
N5 C34 H34B 108.7 . . ?
N5 C34 C35 114.4(2) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C36 C35 C34 122.1(3) . . ?
C40 C35 C34 120.2(3) . . ?
C40 C35 C36 117.8(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C41 124.4(2) . . ?
C38 C37 C36 119.1(3) . . ?
C38 C37 C41 116.5(2) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.7(3) . . ?
C39 C40 H40 119.2 . . ?
O3 C41 N6 121.4(3) . . ?
O3 C41 C37 119.7(2) . . ?
N6 C41 C37 118.8(2) . . ?
N6 C42 H42A 109.0 . . ?
N6 C42 H42B 109.0 . . ?
N6 C42 C43 112.8(2) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C17 C43 C42 119.8(3) 7_666 . ?
C30 C43 C17 120.2(2) 7_666 7_666 ?
C30 C43 C42 120.0(3) 7_666 . ?
C6 C44 H44A 109.0 . . ?
C6 C44 H44B 109.0 . . ?
C6 C44 C45 112.8(3) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C1S N1S C2S 119.6(4) . . ?
C1S N1S C3S 119.0(3) . . ?
C2S N1S C3S 121.2(4) . . ?
O1S C1S N1S 124.6(4) . . ?
O1S C1S H1S 117.7 . . ?
N1S C1S H1S 117.7 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S N2S C5S 121(2) . . ?
C4S N2S C6S 116(2) . . ?
C5S N2S C6S 123.2(13) . . ?
O2S C4S N2S 124.1(16) . . ?
O2S C4S H4S 118.0 . . ?
N2S C4S H4S 118.0 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S N3S C9S 121.4(11) . . ?
C7S N3S C8S 114.3(12) . . ?
C8S N3S C9S 124.3(11) . . ?
O3S C7S N3S 121.3(13) . . ?
O3S C7S H7S 119.4 . . ?
N3S C7S H7S 119.4 . . ?
N3S C9S H9SA 109.5 . . ?
N3S C9S H9SB 109.5 . . ?
N3S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
N3S C8S H8SA 109.5 . . ?
N3S C8S H8SB 109.5 . . ?
N3S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C10S N4S C11S 122.9(8) . . ?
C10S N4S C12S 117.3(9) . . ?
C11S N4S C12S 119.6(8) . . ?
O4S C10S N4S 118.6(10) . . ?
O4S C10S H10S 120.7 . . ?
N4S C10S H10S 120.7 . . ?
N4S C11S H11A 109.5 . . ?
N4S C11S H11B 109.5 . . ?
N4S C11S H11C 109.5 . . ?
H11A C11S H11B 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N4S C12S H12A 109.5 . . ?
N4S C12S H12B 109.5 . . ?
N4S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C10B N4B C11B 125.8(9) . . ?
C10B N4B C12B 117.1(9) . . ?
C11B N4B C12B 117.0(8) . . ?
O4B C10B N4B 120.3(9) . . ?
O4B C10B H10B 119.9 . . ?
N4B C10B H10B 119.9 . . ?
N4B C11B H11D 109.5 . . ?
N4B C11B H11E 109.5 . . ?
N4B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N4B C12B H12D 109.5 . . ?
N4B C12B H12E 109.5 . . ?
N4B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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
O1 C15 1.238(3) . ?
O2 C28 1.226(3) . ?
O3 C41 1.228(3) . ?
N1 H1 0.930(18) . ?
N1 C7 1.478(4) . ?
N1 C8 1.454(4) . ?
N2 H2 0.8800 . ?
N2 C15 1.339(4) . ?
N2 C16 1.470(4) . ?
N3 H3 0.944(19) . ?
N3 C20 1.463(4) . ?
N3 C21 1.457(4) . ?
N4 H4 0.8800 . ?
N4 C28 1.348(4) . ?
N4 C29 1.466(4) . ?
N5 H5 0.925(19) . ?
N5 C33 1.471(4) . ?
N5 C34 1.442(4) . ?
N6 H6 0.8800 . ?
N6 C41 1.347(3) . ?
N6 C42 1.469(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.413(4) . ?
C1 C7 1.510(4) . ?
C2 C3 1.409(4) . ?
C2 C18 1.521(4) . ?
C3 C4 1.404(4) . ?
C3 C20 1.517(4) . ?
C4 C5 1.398(4) . ?
C4 C31 1.520(4) . ?
C5 C6 1.409(4) . ?
C5 C33 1.513(4) . ?
C6 C44 1.514(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.500(4) . ?
C9 C10 1.394(4) . ?
C9 C14 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 C12 1.388(4) . ?
C11 C15 1.500(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(4) . ?
C17 C30 1.403(4) 7_666 ?
C17 C43 1.400(4) 7_666 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.538(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.502(5) . ?
C22 C23 1.383(4) . ?
C22 C27 1.344(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 C25 1.364(5) . ?
C24 C28 1.497(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.354(6) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.512(4) . ?
C30 C43 1.399(4) 7_666 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.497(4) . ?
C35 C36 1.399(4) . ?
C35 C40 1.382(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C37 C38 1.381(4) . ?
C37 C41 1.503(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(5) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.532(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O1S C1S 1.228(4) . ?
N1S C1S 1.327(5) . ?
N1S C2S 1.440(5) . ?
N1S C3S 1.456(5) . ?
C1S H1S 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.177(10) . ?
N2S C4S 1.374(19) . ?
N2S C5S 1.41(3) . ?
N2S C6S 1.43(3) . ?
C4S H4S 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C7S 1.246(11) . ?
N3S C7S 1.321(13) . ?
N3S C9S 1.483(14) . ?
N3S C8S 1.463(14) . ?
C7S H7S 0.9500 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O4S C10S 1.255(10) . ?
N4S C10S 1.348(10) . ?
N4S C11S 1.438(10) . ?
N4S C12S 1.469(9) . ?
C10S H10S 0.9500 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
O4B C10B 1.259(9) . ?
N4B C10B 1.301(10) . ?
N4B C11B 1.444(10) . ?
N4B C12B 1.494(10) . ?
C10B H10B 0.9500 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
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
N1 C8 C9 C10 33.2(4) . . . . ?
N1 C8 C9 C14 -146.5(3) . . . . ?
N2 C16 C17 C30 -76.0(3) . . . 7_666 ?
N2 C16 C17 C43 107.3(3) . . . 7_666 ?
N3 C21 C22 C23 41.2(5) . . . . ?
N3 C21 C22 C27 -137.9(4) . . . . ?
N4 C29 C30 C17 104.5(3) . . . 7_666 ?
N4 C29 C30 C43 -76.7(3) . . . 7_666 ?
N5 C34 C35 C36 33.2(4) . . . . ?
N5 C34 C35 C40 -146.6(3) . . . . ?
N6 C42 C43 C17 -78.7(3) . . . 7_666 ?
N6 C42 C43 C30 103.5(3) . . . 7_666 ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C1 C2 C3 C20 178.1(2) . . . . ?
C1 C2 C18 C19 -90.6(3) . . . . ?
C1 C6 C44 C45 95.1(4) . . . . ?
C2 C1 C6 C5 -3.2(4) . . . . ?
C2 C1 C6 C44 177.5(3) . . . . ?
C2 C1 C7 N1 -101.0(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C4 C31 175.0(2) . . . . ?
C2 C3 C20 N3 80.6(3) . . . . ?
C3 C2 C18 C19 89.2(3) . . . . ?
C3 C4 C5 C6 2.3(4) . . . . ?
C3 C4 C5 C33 -176.3(2) . . . . ?
C3 C4 C31 C32 -87.9(3) . . . . ?
C4 C3 C20 N3 -98.9(3) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C44 179.1(3) . . . . ?
C4 C5 C33 N5 77.3(3) . . . . ?
C5 C4 C31 C32 88.1(3) . . . . ?
C5 C6 C44 C45 -84.2(4) . . . . ?
C6 C1 C2 C3 4.5(4) . . . . ?
C6 C1 C2 C18 -175.8(2) . . . . ?
C6 C1 C7 N1 79.7(3) . . . . ?
C6 C5 C33 N5 -101.3(3) . . . . ?
C7 N1 C8 C9 175.0(2) . . . . ?
C7 C1 C2 C3 -174.8(2) . . . . ?
C7 C1 C2 C18 4.9(4) . . . . ?
C7 C1 C6 C5 176.1(2) . . . . ?
C7 C1 C6 C44 -3.2(4) . . . . ?
C8 N1 C7 C1 179.2(2) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C8 C9 C14 C13 -179.5(3) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 C15 177.7(3) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
C10 C11 C15 O1 -175.7(3) . . . . ?
C10 C11 C15 N2 2.4(4) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C12 C11 C15 O1 2.8(4) . . . . ?
C12 C11 C15 N2 -179.0(3) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C14 C9 C10 C11 -0.6(4) . . . . ?
C15 N2 C16 C17 141.4(3) . . . . ?
C15 C11 C12 C13 -176.6(3) . . . . ?
C16 N2 C15 O1 -3.6(4) . . . . ?
C16 N2 C15 C11 178.3(2) . . . . ?
C18 C2 C3 C4 177.9(2) . . . . ?
C18 C2 C3 C20 -1.7(4) . . . . ?
C20 N3 C21 C22 159.2(3) . . . . ?
C20 C3 C4 C5 178.5(2) . . . . ?
C20 C3 C4 C31 -5.5(4) . . . . ?
C21 N3 C20 C3 178.7(3) . . . . ?
C21 C22 C23 C24 -177.1(3) . . . . ?
C21 C22 C27 C26 176.4(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C28 178.4(3) . . . . ?
C23 C22 C27 C26 -2.7(7) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C23 C24 C28 O2 -179.6(3) . . . . ?
C23 C24 C28 N4 -1.5(4) . . . . ?
C24 C25 C26 C27 0.7(10) . . . . ?
C25 C24 C28 O2 -1.3(5) . . . . ?
C25 C24 C28 N4 176.7(3) . . . . ?
C25 C26 C27 C22 1.4(10) . . . . ?
C27 C22 C23 C24 2.0(5) . . . . ?
C28 N4 C29 C30 133.9(3) . . . . ?
C28 C24 C25 C26 -179.8(5) . . . . ?
C29 N4 C28 O2 -2.2(4) . . . . ?
C29 N4 C28 C24 179.8(3) . . . . ?
C31 C4 C5 C6 -173.7(2) . . . . ?
C31 C4 C5 C33 7.7(4) . . . . ?
C33 N5 C34 C35 176.9(3) . . . . ?
C33 C5 C6 C1 178.4(2) . . . . ?
C33 C5 C6 C44 -2.3(4) . . . . ?
C34 N5 C33 C5 176.4(3) . . . . ?
C34 C35 C36 C37 179.2(3) . . . . ?
C34 C35 C40 C39 -178.7(3) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C35 C36 C37 C41 179.6(3) . . . . ?
C36 C35 C40 C39 1.5(5) . . . . ?
C36 C37 C38 C39 1.4(5) . . . . ?
C36 C37 C41 O3 178.1(3) . . . . ?
C36 C37 C41 N6 -2.2(4) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C37 C41 O3 -1.9(4) . . . . ?
C38 C37 C41 N6 177.9(3) . . . . ?
C38 C39 C40 C35 -0.7(5) . . . . ?
C40 C35 C36 C37 -1.0(4) . . . . ?
C41 N6 C42 C43 147.6(3) . . . . ?
C41 C37 C38 C39 -178.7(3) . . . . ?
C42 N6 C41 O3 -2.2(4) . . . . ?
C42 N6 C41 C37 178.0(3) . . . . ?
C2S N1S C1S O1S -0.6(5) . . . . ?
C3S N1S C1S O1S -175.6(4) . . . . ?
C5S N2S C4S O2S 4(3) . . . . ?
C6S N2S C4S O2S -173.0(14) . . . . ?
C9S N3S C7S O3S 1(2) . . . . ?
C8S N3S C7S O3S 178.0(15) . . . . ?
C11S N4S C10S O4S 14(3) . . . . ?
C12S N4S C10S O4S -162.3(16) . . . . ?
C11B N4B C10B O4B -5(3) . . . . ?
C12B N4B C10B O4B 178.8(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.099 0.250 301.9 90.2 '1 DMF,1 Ether'
2 0.000 -0.099 0.750 301.9 90.2 '1 DMF,1 Ether'
3 0.008 0.233 0.617 17.0 0.0 ?
4 -0.008 0.233 0.883 17.0 0.0 ?
5 0.000 0.211 0.750 7.3 0.0 ?
6 0.008 0.767 0.117 17.0 0.0 ?
7 -0.008 0.767 0.383 17.0 0.0 ?
8 0.000 0.789 0.250 7.3 0.0 ?
9 0.500 0.401 0.750 301.9 89.6 '1 DMF,1 Ether'
10 0.500 0.599 0.250 301.9 89.6 '1 DMF,1 Ether'
11 0.492 0.267 0.383 17.0 0.0 ?
12 0.492 0.733 0.883 17.0 0.0 ?
13 0.508 0.267 0.117 17.0 0.0 ?
14 0.500 0.289 0.250 7.3 0.0 ?
15 0.508 0.733 0.617 17.0 0.0 ?
16 0.500 0.711 0.750 7.3 0.0 ?
