#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:39:05 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060990.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_7060990
loop_
_publ_author_name
'Chen, Changjuan'
'Zhang, Aijiang'
_publ_section_title
;
 Radii-dependent self-assembly polynuclear lanthanide complexes as
 catalysts for CO2 transformation into cyclic carbonates
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20155
_journal_page_last               20163
_journal_paper_doi               10.1039/D1NJ03652A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C48 H49 N11 O14 Pr2'
_chemical_formula_sum            'C48 H49 N11 O14 Pr2'
_chemical_formula_weight         1285.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-08-31
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2021-09-25 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4217(14)
_cell_length_b                   14.6810(11)
_cell_length_c                   27.191(2)
_cell_measurement_reflns_used    2789
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.855
_cell_measurement_theta_min      1.220
_cell_volume                     6661.8(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.855
_diffrn_reflns_theta_min         1.564
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         15550
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+0.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12367
_reflns_number_total             15550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03652a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060989--7060993.cif.'
_cod_original_cell_volume        6661.9(9)
_cod_database_code               7060990
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N11-C45
 1.3 with sigma of 0.002
 O9-H9A
 0.87 with sigma of 0.01
 C45A-C46A
 2.5 with sigma of 0.002
 C48A-C46A
 2.4 with sigma of 0.002
 Pr2-H9A
 3.189366 with sigma of 0.02
 C47-H9A
 1.899329 with sigma of 0.02
 N11-C46 \\sim N11-C48
 with sigma of 0.02
 C46-N11 \\sim C46A-N11A
 with sigma of 0.02
 C48-N11 \\sim C48A-N11A
 with sigma of 0.02
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C45-O13 \\sim C45A-O13
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.04
 C45-N11 \\sim C45A-N11A
 with sigma of 0.02
 N11-O13 \\sim N11A-O13
 with sigma of 0.04
 C45-C48 \\sim C45A-C48A
 with sigma of 0.04
 N11A-C45A \\sim C12-C11 \\sim N11-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N11A \\sim C46A \\sim C48A \\sim C45A \\sim O13 \\sim C45 \\sim N11 \\sim C46
\\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 C46, C48, N11, C45, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46A, N11A, C48A, C45A, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C45A)=Sof(H45A)=Sof(N11A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C45)=Sof(H45)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(N11)=FVAR(1)
6.a Everything fixed:
 C48, C46
6.b Fixed occupancy and ADP/Uiso:
 C45
6.c Riding coordinates:
 C46(H46A,H46B,H46C), N1(H1A), N4(H4A), N7(H7A), O14(H14C,H14D), C48A(H48D,
 H48E,H48F)
6.d Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C47(H47A,H47B)
6.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C11(H11), C16(H16), C17(H17),
 C18(H18), C20(H20), C22(H22), C24(H24), C26(H26), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C39(H39), C41(H41), C45(H45), C45A(H45A)
6.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C48(H48A,H48B,
 H48C), C46A(H46D,H46E,H46F)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2317(2) -0.1337(3) 0.29345(17) 0.0363(10) Uani 1 1 d . . . . .
H1 H 0.273285 -0.092660 0.309907 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2412(3) -0.2265(3) 0.30167(19) 0.0437(11) Uani 1 1 d . . . . .
H2 H 0.289907 -0.247760 0.324612 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1189(3) -0.2562(3) 0.24836(18) 0.0380(10) Uani 1 1 d . . . . .
H3 H 0.079035 -0.299103 0.231691 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1022(2) -0.1645(3) 0.23843(16) 0.0326(9) Uani 1 1 d . . . . .
H4 H 0.051699 -0.145651 0.216650 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1601(2) -0.1015(2) 0.26070(15) 0.0266(8) Uani 1 1 d . . . . .
C6 C 0.1509(2) -0.0011(3) 0.25087(14) 0.0258(8) Uani 1 1 d . . . . .
C7 C 0.0125(2) 0.1537(3) 0.18995(15) 0.0280(8) Uani 1 1 d . . . . .
H7 H -0.029545 0.110912 0.177645 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0040(2) 0.2478(3) 0.17443(14) 0.0269(8) Uani 1 1 d . . . . .
C9 C -0.0767(2) 0.2643(3) 0.13683(16) 0.0329(9) Uani 1 1 d . . . . .
H9 H -0.108217 0.213646 0.121220 0.040 Uiso 1 1 calc R U . . .
C10 C -0.1044(2) 0.3502(3) 0.12146(16) 0.0359(10) Uani 1 1 d . . . . .
C11 C -0.0581(2) 0.4230(3) 0.14533(15) 0.0341(9) Uani 1 1 d D . . . .
H11 H -0.076850 0.483097 0.136072 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0146(2) 0.4111(2) 0.18221(14) 0.0250(8) Uani 1 1 d D . . . .
C13 C 0.0433(2) 0.3223(3) 0.19746(14) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.0608(2) 0.4904(3) 0.20922(14) 0.0278(8) Uani 1 1 d . . . . .
H14A H 0.114507 0.490760 0.203620 0.033 Uiso 1 1 calc R U . . .
H14B H 0.033029 0.547305 0.194654 0.033 Uiso 1 1 calc R U . . .
C15 C -0.1843(3) 0.3644(3) 0.0807(2) 0.0547(14) Uani 1 1 d . . . . .
H15A H -0.174534 0.384937 0.048683 0.082 Uiso 1 1 calc R U . . .
H15B H -0.215574 0.410605 0.092490 0.082 Uiso 1 1 calc R U . . .
H15C H -0.214098 0.306940 0.074585 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5416(3) 0.1046(4) 0.1684(2) 0.0605(15) Uani 1 1 d . . . . .
H16 H 0.532653 0.091685 0.132988 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6262(3) 0.1213(3) 0.2477(3) 0.0562(14) Uani 1 1 d . . . . .
H17 H 0.679330 0.120888 0.270010 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5647(3) 0.1394(4) 0.2691(2) 0.0558(13) Uani 1 1 d . . . . .
H18 H 0.575606 0.151993 0.304666 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4877(2) 0.1385(3) 0.23745(19) 0.0361(10) Uani 1 1 d . . . . .
C20 C 0.4762(3) 0.1223(3) 0.1858(2) 0.0516(13) Uani 1 1 d . . . . .
H20 H 0.423840 0.123382 0.162512 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4145(2) 0.1525(3) 0.25461(17) 0.0330(9) Uani 1 1 d . . . . .
C22 C 0.3558(3) 0.1361(3) 0.36528(17) 0.0360(9) Uani 1 1 d . . . . .
H22 H 0.406464 0.116322 0.386388 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2909(3) 0.1402(3) 0.38774(16) 0.0325(9) Uani 1 1 d . . . . .
C24 C 0.3026(3) 0.1000(3) 0.43681(17) 0.0409(11) Uani 1 1 d . . . . .
H24 H 0.353357 0.074224 0.453582 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2435(3) 0.0967(3) 0.46104(16) 0.0440(12) Uani 1 1 d . . . . .
C26 C 0.1675(3) 0.1348(3) 0.43489(16) 0.0412(11) Uani 1 1 d . . . . .
H26 H 0.125118 0.131244 0.450381 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1536(3) 0.1769(3) 0.38732(15) 0.0332(9) Uani 1 1 d . . . . .
C28 C 0.2173(2) 0.1815(3) 0.36411(14) 0.0277(8) Uani 1 1 d . . . . .
C29 C 0.0749(3) 0.2144(3) 0.35843(17) 0.0376(10) Uani 1 1 d . . . . .
H29A H 0.055830 0.181968 0.325205 0.045 Uiso 1 1 calc R U . . .
H29B H 0.035945 0.202453 0.377991 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2571(4) 0.0575(4) 0.51364(19) 0.0646(16) Uani 1 1 d . . . . .
H30A H 0.222448 0.004301 0.511861 0.097 Uiso 1 1 calc R U . . .
H30B H 0.244563 0.103431 0.536303 0.097 Uiso 1 1 calc R U . . .
H30C H 0.313327 0.039005 0.527208 0.097 Uiso 1 1 calc R U . . .
C31 C 0.3692(3) 0.2626(4) 0.57306(18) 0.0529(13) Uani 1 1 d . . . . .
H31 H 0.414951 0.233820 0.595315 0.063 Uiso 1 1 calc R U . . .
C32 C 0.3733(3) 0.2890(3) 0.52463(17) 0.0451(11) Uani 1 1 d . . . . .
H32 H 0.420320 0.278827 0.514379 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3073(3) 0.3302(3) 0.49224(15) 0.0335(9) Uani 1 1 d . . . . .
C34 C 0.2402(3) 0.3445(4) 0.50919(17) 0.0487(12) Uani 1 1 d . . . . .
H34 H 0.193838 0.373230 0.487685 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2426(4) 0.3158(4) 0.55835(18) 0.0554(14) Uani 1 1 d . . . . .
H35 H 0.196737 0.325846 0.569916 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2991(2) 0.3563(3) 0.43804(14) 0.0300(8) Uani 1 1 d . . . . .
C37 C 0.4113(2) 0.3671(3) 0.35298(16) 0.0311(9) Uani 1 1 d . . . . .
H37 H 0.461243 0.356481 0.377917 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4114(2) 0.3774(3) 0.30020(16) 0.0291(8) Uani 1 1 d . . . . .
C39 C 0.4850(3) 0.3852(3) 0.28907(18) 0.0355(10) Uani 1 1 d . . . . .
H39 H 0.533001 0.384136 0.316659 0.043 Uiso 1 1 calc R U . . .
C40 C 0.4903(3) 0.3944(3) 0.2400(2) 0.0398(11) Uani 1 1 d . . . . .
C41 C 0.4205(3) 0.3978(3) 0.20067(18) 0.0390(11) Uani 1 1 d . . . . .
H41 H 0.423308 0.407546 0.166677 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3458(3) 0.3875(2) 0.20885(16) 0.0320(9) Uani 1 1 d . . . . .
C43 C 0.3403(2) 0.3750(2) 0.25958(15) 0.0241(8) Uani 1 1 d . . . . .
C44 C 0.5708(3) 0.3996(4) 0.2296(2) 0.0604(16) Uani 1 1 d . . . . .
H44A H 0.564373 0.427003 0.195825 0.091 Uiso 1 1 calc R U . . .
H44B H 0.593085 0.338209 0.230346 0.091 Uiso 1 1 calc R U . . .
H44C H 0.607239 0.437152 0.256071 0.091 Uiso 1 1 calc R U . . .
C45 C 0.1500(7) 0.0453(6) 0.1345(4) 0.090 Uani 0.6792 1 d D U P A 1
H45 H 0.094222 0.045814 0.131130 0.108 Uiso 0.679(7) 1 calc R U P A 1
C47 C 0.2671(3) 0.3848(3) 0.16586(15) 0.0307(9) Uani 1 1 d D . . . .
H47A H 0.228427 0.427785 0.173660 0.037 Uiso 1 1 calc R U . . .
H47B H 0.276578 0.403795 0.133160 0.037 Uiso 1 1 calc R U . . .
C48 C 0.135770 -0.116630 0.094950 0.078 Uani 0.6792 1 d D U P A 1
H48A H 0.126486 -0.118314 0.057666 0.117 Uiso 0.679(7) 1 calc R U P A 1
H48B H 0.084484 -0.122270 0.102806 0.117 Uiso 0.679(7) 1 calc R U P A 1
H48C H 0.170912 -0.167189 0.110828 0.117 Uiso 0.679(7) 1 calc R U P A 1
C46 C 0.262020 -0.048840 0.132720 0.078 Uani 0.6792 1 d D U P A 1
H46A H 0.293220 0.007490 0.141140 0.117 Uiso 0.679(7) 1 d R U P A 1
H46B H 0.276450 -0.080570 0.104930 0.117 Uiso 0.679(7) 1 d R U P A 1
H46C H 0.273660 -0.088150 0.163100 0.117 Uiso 0.679(7) 1 d R U P A 1
N1 N 0.07889(18) 0.0293(2) 0.22880(12) 0.0264(7) Uani 1 1 d . . . . .
H1A H 0.034781 -0.005933 0.221751 0.032 Uiso 1 1 d R U . . .
N2 N 0.07953(18) 0.12351(19) 0.21910(11) 0.0220(6) Uani 1 1 d . . . . .
N11 N 0.1754(5) -0.0264(6) 0.1161(4) 0.0934(18) Uani 0.679(7) 1 d D U P A 1
N3 N 0.1859(2) -0.2877(2) 0.27919(16) 0.0417(9) Uani 1 1 d . . . . .
N4 N 0.36230(19) 0.3549(2) 0.42091(12) 0.0294(7) Uani 1 1 d . . . . .
H4A H 0.411263 0.343915 0.438329 0.035 Uiso 1 1 d R U . . .
N5 N 0.34821(19) 0.3713(2) 0.36865(12) 0.0253(7) Uani 1 1 d . . . . .
N6 N 0.3063(3) 0.2747(3) 0.59019(15) 0.0539(11) Uani 1 1 d . . . . .
N7 N 0.4212(2) 0.1462(2) 0.30499(15) 0.0372(8) Uani 1 1 d . . . . .
H7A H 0.469221 0.122734 0.331127 0.045 Uiso 1 1 d R U . . .
N8 N 0.35008(19) 0.1576(2) 0.31815(13) 0.0289(7) Uani 1 1 d . . . . .
N9 N 0.6164(2) 0.1048(3) 0.1987(2) 0.0529(12) Uani 1 1 d . . . . .
N10 N 0.1009(3) 0.4964(3) 0.41152(16) 0.0548(11) Uani 1 1 d . . . . .
O1 O 0.21479(15) 0.04597(17) 0.26358(11) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.11287(14) 0.31325(16) 0.23340(9) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.06966(15) 0.48745(17) 0.26389(10) 0.0276(6) Uani 1 1 d . . . . .
O4 O 0.35000(16) 0.1665(2) 0.22223(11) 0.0353(7) Uani 1 1 d . . . . .
O5 O 0.20486(15) 0.22908(17) 0.32073(10) 0.0262(6) Uani 1 1 d . . . . .
O6 O 0.07634(16) 0.31188(19) 0.34858(11) 0.0343(7) Uani 1 1 d . . . . .
O7 O 0.23168(17) 0.3770(2) 0.40963(10) 0.0375(7) Uani 1 1 d . . . . .
O8 O 0.26925(14) 0.35766(17) 0.26564(9) 0.0238(5) Uani 1 1 d . . . . .
O9 O 0.23490(18) 0.29557(19) 0.16074(11) 0.0349(7) Uani 1 1 d D . . . .
H9A H 0.254(2) 0.2700(13) 0.1367(10) 0.052 Uiso 1 1 d D U . . .
O10 O 0.11625(19) 0.5012(2) 0.36903(11) 0.0404(7) Uani 1 1 d . . . . .
O11 O 0.1186(4) 0.5588(3) 0.44208(18) 0.119(2) Uani 1 1 d . . . . .
O12 O 0.0678(2) 0.4244(3) 0.42279(14) 0.0565(9) Uani 1 1 d . . . . .
O13 O 0.1866(2) 0.1120(3) 0.15537(13) 0.0563(8) Uani 1 1 d D U . . .
O14 O 0.23947(16) 0.54029(18) 0.30991(12) 0.0371(7) Uani 1 1 d . . . . .
H14C H 0.226012 0.577137 0.330094 0.056 Uiso 1 1 d R U . . .
H14D H 0.290232 0.535747 0.318374 0.056 Uiso 1 1 d R U . . .
Pr1 Pr 0.18168(2) 0.39202(2) 0.31605(2) 0.02106(6) Uani 1 1 d . . . . .
Pr2 Pr 0.21825(2) 0.20057(2) 0.23698(2) 0.02236(7) Uani 1 1 d D . . . .
C45A C 0.2331(9) 0.0423(11) 0.1642(7) 0.082(2) Uani 0.321(7) 1 d D U P A 2
H45A H 0.287523 0.041248 0.184363 0.098 Uiso 0.321(7) 1 calc R U P A 2
N11A N 0.1906(10) -0.0284(9) 0.1397(7) 0.081(3) Uani 0.321(7) 1 d D U P A 2
C48A C 0.1865(16) -0.1292(11) 0.1488(9) 0.117(5) Uani 0.321(7) 1 d D U P A 2
H48D H 0.214205 -0.152327 0.183141 0.175 Uiso 0.321(7) 1 d R U P A 2
H48E H 0.219585 -0.140227 0.125721 0.175 Uiso 0.321(7) 1 d R U P A 2
H48F H 0.135025 -0.160587 0.135661 0.175 Uiso 0.321(7) 1 d R U P A 2
C46A C 0.1193(10) -0.0115(12) 0.0911(5) 0.078(4) Uani 0.321(7) 1 d D U P A 2
H46D H 0.108949 0.054033 0.086851 0.117 Uiso 0.321(7) 1 calc R U P A 2
H46E H 0.071494 -0.042409 0.094931 0.117 Uiso 0.321(7) 1 calc R U P A 2
H46F H 0.132548 -0.035529 0.060929 0.117 Uiso 0.321(7) 1 calc R U P A 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'
Pr Pr -0.2180 2.8214 '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
C2 C1 H1 120.6 . . ?
C2 C1 C5 118.8(4) . . ?
C5 C1 H1 120.6 . . ?
C1 C2 H2 118.2 . . ?
N3 C2 C1 123.6(4) . . ?
N3 C2 H2 118.2 . . ?
C4 C3 H3 117.8 . . ?
N3 C3 H3 117.8 . . ?
N3 C3 C4 124.4(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C1 C5 C6 118.6(3) . . ?
C4 C5 C1 117.6(4) . . ?
C4 C5 C6 123.8(4) . . ?
N1 C6 C5 117.3(3) . . ?
O1 C6 C5 116.4(3) . . ?
O1 C6 N1 126.2(3) . . ?
C8 C7 H7 117.4 . . ?
N2 C7 H7 117.4 . . ?
N2 C7 C8 125.3(3) . . ?
C9 C8 C7 116.1(3) . . ?
C9 C8 C13 118.8(4) . . ?
C13 C8 C7 124.8(3) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(4) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 117.3(4) . . ?
C9 C10 C15 121.1(4) . . ?
C11 C10 C15 121.6(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 C14 120.9(3) . . ?
C13 C12 C14 118.8(3) . . ?
C8 C13 C12 118.3(3) . . ?
O2 C13 C8 123.1(3) . . ?
O2 C13 C12 118.6(3) . . ?
C12 C14 H14A 109.3 . . ?
C12 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
O3 C14 C12 111.5(3) . . ?
O3 C14 H14A 109.3 . . ?
O3 C14 H14B 109.3 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 H16 118.4 . . ?
N9 C16 H16 118.4 . . ?
N9 C16 C20 123.2(6) . . ?
C18 C17 H17 117.7 . . ?
N9 C17 H17 117.7 . . ?
N9 C17 C18 124.7(5) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 C20 118.0(4) . . ?
C18 C19 C21 125.0(5) . . ?
C20 C19 C21 117.0(4) . . ?
C16 C20 C19 119.3(5) . . ?
C16 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N7 C21 C19 118.5(4) . . ?
O4 C21 C19 119.1(4) . . ?
O4 C21 N7 122.4(4) . . ?
C23 C22 H22 117.8 . . ?
N8 C22 H22 117.8 . . ?
N8 C22 C23 124.5(4) . . ?
C24 C23 C22 117.8(4) . . ?
C28 C23 C22 123.7(4) . . ?
C28 C23 C24 118.5(4) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(4) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 C30 122.5(5) . . ?
C26 C25 C30 119.8(5) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C29 123.2(4) . . ?
C28 C27 C29 117.9(3) . . ?
C23 C28 C27 120.3(4) . . ?
O5 C28 C23 121.9(4) . . ?
O5 C28 C27 117.8(3) . . ?
C27 C29 H29A 108.8 . . ?
C27 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O6 C29 C27 113.6(3) . . ?
O6 C29 H29A 108.8 . . ?
O6 C29 H29B 108.8 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 117.7 . . ?
N6 C31 H31 117.7 . . ?
N6 C31 C32 124.6(5) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 117.9(5) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 C36 125.0(4) . . ?
C34 C33 C36 116.0(4) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.5(5) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 118.4 . . ?
N6 C35 C34 123.2(5) . . ?
N6 C35 H35 118.4 . . ?
N4 C36 C33 119.7(4) . . ?
O7 C36 C33 118.9(4) . . ?
O7 C36 N4 121.4(4) . . ?
C38 C37 H37 117.7 . . ?
N5 C37 H37 117.7 . . ?
N5 C37 C38 124.6(4) . . ?
C39 C38 C37 119.0(4) . . ?
C43 C38 C37 121.8(3) . . ?
C43 C38 C39 119.1(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C44 120.8(5) . . ?
C41 C40 C39 118.1(4) . . ?
C41 C40 C44 121.1(5) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(4) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C43 119.7(4) . . ?
C41 C42 C47 123.8(4) . . ?
C43 C42 C47 116.4(4) . . ?
C38 C43 C42 118.1(3) . . ?
O8 C43 C38 123.6(3) . . ?
O8 C43 C42 118.2(4) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 H45 115.0 . . ?
O13 C45 H45 115.0 . . ?
O13 C45 N11 130.0(10) . . ?
C42 C47 H47A 109.6 . . ?
C42 C47 H47B 109.6 . . ?
H47A C47 H47B 108.2 . . ?
O9 C47 C42 110.1(3) . . ?
O9 C47 H47A 109.6 . . ?
O9 C47 H47B 109.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N11 C48 H48A 109.5 . . ?
N11 C48 H48B 109.5 . . ?
N11 C48 H48C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C46 H46A 109.4 . . ?
N11 C46 H46B 109.5 . . ?
N11 C46 H46C 109.5 . . ?
C6 N1 H1A 123.4 . . ?
C6 N1 N2 111.3(3) . . ?
N2 N1 H1A 125.2 . . ?
C7 N2 N1 113.5(3) . . ?
C7 N2 Pr2 126.8(2) . . ?
N1 N2 Pr2 116.8(2) . . ?
C45 N11 C48 133.0(9) . . ?
C45 N11 C46 119.5(8) . . ?
C46 N11 C48 103.5(5) . . ?
C3 N3 C2 116.8(4) . . ?
C36 N4 H4A 127.2 . . ?
C36 N4 N5 116.1(3) . . ?
N5 N4 H4A 116.7 . . ?
C37 N5 N4 114.3(3) . . ?
C37 N5 Pr1 132.7(3) . . ?
N4 N5 Pr1 112.7(2) . . ?
C31 N6 C35 116.8(4) . . ?
C21 N7 H7A 124.3 . . ?
C21 N7 N8 115.4(3) . . ?
N8 N7 H7A 119.1 . . ?
C22 N8 N7 113.8(3) . . ?
C22 N8 Pr2 131.0(3) . . ?
N7 N8 Pr2 114.7(2) . . ?
C17 N9 C16 116.6(4) . . ?
O10 N10 O12 119.6(4) . . ?
O11 N10 O10 120.3(5) . . ?
O11 N10 O12 120.0(4) . . ?
C6 O1 Pr2 122.0(2) . . ?
C13 O2 Pr1 135.6(2) . . ?
C13 O2 Pr2 127.7(2) . . ?
Pr2 O2 Pr1 96.65(8) . . ?
C14 O3 Pr1 115.8(2) . . ?
C21 O4 Pr2 127.8(3) . . ?
C28 O5 Pr1 123.1(2) . . ?
C28 O5 Pr2 135.6(2) . . ?
Pr2 O5 Pr1 100.54(9) . . ?
C29 O6 Pr1 124.8(2) . . ?
C36 O7 Pr1 131.1(3) . . ?
C43 O8 Pr1 144.2(2) . . ?
C43 O8 Pr2 113.5(2) . . ?
Pr1 O8 Pr2 98.34(8) . . ?
C47 O9 H9A 104.1(15) . . ?
C47 O9 Pr2 123.6(2) . . ?
Pr2 O9 H9A 120.6(15) . . ?
N10 O10 Pr1 135.1(3) . . ?
C45 O13 Pr2 142.0(6) . . ?
C45A O13 Pr2 106.4(7) . . ?
H14C O14 H14D 109.5 . . ?
Pr1 O14 H14C 109.3 . . ?
Pr1 O14 H14D 109.4 . . ?
N5 Pr1 Pr2 83.72(6) . . ?
O2 Pr1 N5 123.72(8) . . ?
O2 Pr1 O6 83.75(9) . . ?
O2 Pr1 O10 127.08(9) . . ?
O2 Pr1 Pr2 41.13(5) . . ?
O3 Pr1 N5 149.56(9) . . ?
O3 Pr1 O2 69.74(8) . . ?
O3 Pr1 O6 86.13(9) . . ?
O3 Pr1 O10 64.90(8) . . ?
O3 Pr1 Pr2 109.51(6) . . ?
O5 Pr1 N5 74.86(9) . . ?
O5 Pr1 O2 67.73(8) . . ?
O5 Pr1 O3 132.63(9) . . ?
O5 Pr1 O6 69.57(9) . . ?
O5 Pr1 O7 81.52(9) . . ?
O5 Pr1 O10 131.78(9) . . ?
O5 Pr1 O14 145.47(9) . . ?
O5 Pr1 Pr2 39.42(6) . . ?
O6 Pr1 N5 120.45(9) . . ?
O6 Pr1 O10 67.74(10) . . ?
O6 Pr1 Pr2 96.45(6) . . ?
O7 Pr1 N5 57.59(9) . . ?
O7 Pr1 O2 145.63(9) . . ?
O7 Pr1 O3 128.97(9) . . ?
O7 Pr1 O6 70.99(9) . . ?
O7 Pr1 O10 64.28(9) . . ?
O7 Pr1 Pr2 117.73(7) . . ?
O8 Pr1 N5 62.56(8) . . ?
O8 Pr1 O2 66.81(8) . . ?
O8 Pr1 O3 108.58(8) . . ?
O8 Pr1 O5 72.32(8) . . ?
O8 Pr1 O6 138.45(9) . . ?
O8 Pr1 O7 118.90(9) . . ?
O8 Pr1 O10 153.78(9) . . ?
O8 Pr1 O14 78.64(9) . . ?
O8 Pr1 Pr2 42.19(6) . . ?
O10 Pr1 N5 109.19(9) . . ?
O10 Pr1 Pr2 163.04(7) . . ?
O14 Pr1 N5 75.41(9) . . ?
O14 Pr1 O2 117.00(9) . . ?
O14 Pr1 O3 74.25(9) . . ?
O14 Pr1 O6 142.65(9) . . ?
O14 Pr1 O7 96.96(10) . . ?
O14 Pr1 O10 75.15(10) . . ?
O14 Pr1 Pr2 119.84(7) . . ?
N2 Pr2 N8 124.61(9) . . ?
N2 Pr2 Pr1 97.70(7) . . ?
N8 Pr2 Pr1 87.23(7) . . ?
O1 Pr2 N2 62.45(9) . . ?
O1 Pr2 N8 68.18(9) . . ?
O1 Pr2 O2 124.71(9) . . ?
O1 Pr2 O4 87.86(9) . . ?
O1 Pr2 O5 81.96(9) . . ?
O1 Pr2 O8 144.64(9) . . ?
O1 Pr2 O9 140.77(9) . . ?
O1 Pr2 O13 75.84(11) . . ?
O1 Pr2 Pr1 121.47(7) . . ?
O2 Pr2 N2 68.83(9) . . ?
O2 Pr2 N8 128.82(9) . . ?
O2 Pr2 O4 147.43(9) . . ?
O2 Pr2 O8 65.63(8) . . ?
O2 Pr2 O9 81.91(9) . . ?
O2 Pr2 O13 110.18(11) . . ?
O2 Pr2 Pr1 42.22(6) . . ?
O4 Pr2 N2 137.45(9) . . ?
O4 Pr2 N8 59.33(10) . . ?
O4 Pr2 O8 88.50(9) . . ?
O4 Pr2 O9 70.01(9) . . ?
O4 Pr2 O13 74.37(10) . . ?
O4 Pr2 Pr1 124.45(7) . . ?
O5 Pr2 N2 85.08(9) . . ?
O5 Pr2 N8 64.23(9) . . ?
O5 Pr2 O2 69.09(8) . . ?
O5 Pr2 O4 122.31(9) . . ?
O5 Pr2 O8 70.53(8) . . ?
O5 Pr2 O9 137.20(9) . . ?
O5 Pr2 O13 151.83(10) . . ?
O5 Pr2 Pr1 40.04(6) . . ?
O8 Pr2 N2 133.48(8) . . ?
O8 Pr2 N8 79.82(9) . . ?
O8 Pr2 O9 69.04(8) . . ?
O8 Pr2 Pr1 39.47(5) . . ?
O9 Pr2 N2 113.56(9) . . ?
O9 Pr2 N8 120.36(9) . . ?
O9 Pr2 Pr1 97.69(6) . . ?
O13 Pr2 N2 69.42(10) . . ?
O13 Pr2 N8 120.82(11) . . ?
O13 Pr2 O8 136.27(10) . . ?
O13 Pr2 O9 67.32(10) . . ?
O13 Pr2 Pr1 151.84(9) . . ?
O13 C45A H45A 126.4 . . ?
O13 C45A N11A 107.3(11) . . ?
N11A C45A H45A 126.4 . . ?
C45A N11A C48A 136.7(14) . . ?
C45A N11A C46A 119.6(10) . . ?
C48A N11A C46A 103.5(9) . . ?
N11A C48A H48D 117.6 . . ?
N11A C48A H48E 89.6 . . ?
N11A C48A H48F 119.0 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.4 . . ?
N11A C46A H46D 109.5 . . ?
N11A C46A H46E 109.5 . . ?
N11A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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
C1 H1 0.9500 . ?
C1 C2 1.383(6) . ?
C1 C5 1.390(5) . ?
C2 H2 0.9500 . ?
C2 N3 1.331(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(6) . ?
C3 N3 1.310(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 C6 1.499(5) . ?
C6 N1 1.304(5) . ?
C6 O1 1.271(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.448(5) . ?
C7 N2 1.288(5) . ?
C8 C9 1.401(5) . ?
C8 C13 1.404(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(6) . ?
C10 C11 1.383(6) . ?
C10 C15 1.524(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(5) . ?
C12 C13 1.415(5) . ?
C12 C14 1.484(5) . ?
C13 O2 1.327(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O3 1.450(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C20 1.376(6) . ?
C16 N9 1.327(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C17 N9 1.317(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(6) . ?
C19 C20 1.381(7) . ?
C19 C21 1.492(5) . ?
C20 H20 0.9500 . ?
C21 N7 1.344(5) . ?
C21 O4 1.230(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.432(6) . ?
C22 N8 1.296(5) . ?
C23 C24 1.419(6) . ?
C23 C28 1.397(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(7) . ?
C25 C26 1.426(7) . ?
C25 C30 1.496(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C27 C28 1.427(6) . ?
C27 C29 1.477(6) . ?
C28 O5 1.334(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 O6 1.458(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.394(6) . ?
C31 N6 1.320(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(6) . ?
C33 C34 1.389(6) . ?
C33 C36 1.489(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 N6 1.340(7) . ?
C36 N4 1.313(5) . ?
C36 O7 1.244(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.443(6) . ?
C37 N5 1.289(5) . ?
C38 C39 1.405(5) . ?
C38 C43 1.403(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(6) . ?
C40 C41 1.369(7) . ?
C40 C44 1.509(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(6) . ?
C42 C43 1.422(5) . ?
C42 C47 1.525(6) . ?
C43 O8 1.319(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 N11 1.297(2) . ?
C45 O13 1.217(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 O9 1.416(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 N11 1.527(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9799 . ?
C46 H46C 0.9800 . ?
C46 N11 1.483(9) . ?
N1 H1A 0.9002 . ?
N1 N2 1.409(4) . ?
N2 Pr2 2.585(3) . ?
N4 H4A 0.8638 . ?
N4 N5 1.392(4) . ?
N5 Pr1 2.859(3) . ?
N7 H7A 0.9906 . ?
N7 N8 1.396(4) . ?
N8 Pr2 2.763(3) . ?
N10 O10 1.261(5) . ?
N10 O11 1.216(6) . ?
N10 O12 1.282(5) . ?
O1 Pr2 2.388(3) . ?
O2 Pr1 2.506(2) . ?
O2 Pr2 2.452(2) . ?
O3 Pr1 2.489(3) . ?
O4 Pr2 2.492(3) . ?
O5 Pr1 2.423(3) . ?
O5 Pr2 2.392(2) . ?
O6 Pr1 2.543(3) . ?
O7 Pr1 2.452(3) . ?
O8 Pr1 2.380(2) . ?
O8 Pr2 2.514(3) . ?
O9 H9A 0.892(9) . ?
O9 Pr2 2.583(3) . ?
O10 Pr1 2.624(3) . ?
O13 Pr2 2.493(4) . ?
O13 C45A 1.283(15) . ?
O14 H14C 0.8501 . ?
O14 H14D 0.8501 . ?
O14 Pr1 2.424(3) . ?
Pr1 Pr2 3.7034(3) . ?
C45A H45A 0.9500 . ?
C45A N11A 1.336(13) . ?
N11A C48A 1.505(13) . ?
N11A C46A 1.551(13) . ?
C48A H48D 0.9801 . ?
C48A H48E 0.9802 . ?
C48A H48F 0.9802 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 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
C1 C2 N3 C3 -1.0(7) . . . . ?
C1 C5 C6 N1 -166.5(4) . . . . ?
C1 C5 C6 O1 15.5(5) . . . . ?
C2 C1 C5 C4 0.4(6) . . . . ?
C2 C1 C5 C6 -178.5(4) . . . . ?
C3 C4 C5 C1 -2.0(6) . . . . ?
C3 C4 C5 C6 176.8(4) . . . . ?
C4 C3 N3 C2 -0.8(7) . . . . ?
C4 C5 C6 N1 14.7(6) . . . . ?
C4 C5 C6 O1 -163.3(4) . . . . ?
C5 C1 C2 N3 1.2(7) . . . . ?
C5 C6 N1 N2 -176.5(3) . . . . ?
C5 C6 O1 Pr2 167.8(2) . . . . ?
C6 N1 N2 C7 169.1(3) . . . . ?
C6 N1 N2 Pr2 6.9(4) . . . . ?
C7 C8 C9 C10 173.8(4) . . . . ?
C7 C8 C13 C12 -172.6(3) . . . . ?
C7 C8 C13 O2 6.2(6) . . . . ?
C8 C7 N2 N1 179.0(3) . . . . ?
C8 C7 N2 Pr2 -20.8(5) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C15 -179.5(4) . . . . ?
C8 C13 O2 Pr1 -138.3(3) . . . . ?
C8 C13 O2 Pr2 40.5(5) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
C9 C8 C13 O2 179.9(3) . . . . ?
C9 C10 C11 C12 1.9(6) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
C10 C11 C12 C14 -176.6(4) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
C11 C12 C13 O2 -179.2(3) . . . . ?
C11 C12 C14 O3 117.1(4) . . . . ?
C12 C13 O2 Pr1 40.5(5) . . . . ?
C12 C13 O2 Pr2 -140.7(3) . . . . ?
C12 C14 O3 Pr1 83.5(3) . . . . ?
C13 C8 C9 C10 -0.5(6) . . . . ?
C13 C12 C14 O3 -58.3(4) . . . . ?
C14 C12 C13 C8 175.1(3) . . . . ?
C14 C12 C13 O2 -3.8(5) . . . . ?
C15 C10 C11 C12 -179.7(4) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C17 C18 C19 C21 177.2(4) . . . . ?
C18 C17 N9 C16 -0.8(8) . . . . ?
C18 C19 C20 C16 2.3(7) . . . . ?
C18 C19 C21 N7 -15.1(6) . . . . ?
C18 C19 C21 O4 167.1(4) . . . . ?
C19 C21 N7 N8 -178.4(3) . . . . ?
C19 C21 O4 Pr2 -176.5(2) . . . . ?
C20 C16 N9 C17 1.2(8) . . . . ?
C20 C19 C21 N7 164.0(4) . . . . ?
C20 C19 C21 O4 -13.9(6) . . . . ?
C21 C19 C20 C16 -176.9(4) . . . . ?
C21 N7 N8 C22 169.0(4) . . . . ?
C21 N7 N8 Pr2 -3.7(4) . . . . ?
C22 C23 C24 C25 -177.4(4) . . . . ?
C22 C23 C28 C27 175.4(4) . . . . ?
C22 C23 C28 O5 -7.2(6) . . . . ?
C23 C22 N8 N7 -178.8(4) . . . . ?
C23 C22 N8 Pr2 -7.5(6) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C23 C24 C25 C30 -177.6(4) . . . . ?
C23 C28 O5 Pr1 -113.3(4) . . . . ?
C23 C28 O5 Pr2 54.7(5) . . . . ?
C24 C23 C28 C27 -4.7(6) . . . . ?
C24 C23 C28 O5 172.6(4) . . . . ?
C24 C25 C26 C27 -2.3(7) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C25 C26 C27 C29 178.0(4) . . . . ?
C26 C27 C28 C23 3.2(6) . . . . ?
C26 C27 C28 O5 -174.2(4) . . . . ?
C26 C27 C29 O6 119.8(4) . . . . ?
C27 C28 O5 Pr1 64.1(4) . . . . ?
C27 C28 O5 Pr2 -127.9(3) . . . . ?
C27 C29 O6 Pr1 45.9(4) . . . . ?
C28 C23 C24 C25 2.7(6) . . . . ?
C28 C27 C29 O6 -62.6(5) . . . . ?
C29 C27 C28 C23 -174.5(4) . . . . ?
C29 C27 C28 O5 8.1(6) . . . . ?
C30 C25 C26 C27 176.0(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C31 C32 C33 C36 -175.2(4) . . . . ?
C32 C31 N6 C35 -0.4(8) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C32 C33 C36 N4 -11.9(7) . . . . ?
C32 C33 C36 O7 166.5(4) . . . . ?
C33 C34 C35 N6 -0.2(8) . . . . ?
C33 C36 N4 N5 173.7(3) . . . . ?
C33 C36 O7 Pr1 -165.0(3) . . . . ?
C34 C33 C36 N4 172.1(4) . . . . ?
C34 C33 C36 O7 -9.6(6) . . . . ?
C34 C35 N6 C31 0.6(8) . . . . ?
C36 C33 C34 C35 175.8(4) . . . . ?
C36 N4 N5 C37 -178.3(4) . . . . ?
C36 N4 N5 Pr1 -3.4(4) . . . . ?
C37 C38 C39 C40 179.4(4) . . . . ?
C37 C38 C43 C42 178.8(3) . . . . ?
C37 C38 C43 O8 -4.4(6) . . . . ?
C38 C37 N5 N4 177.0(4) . . . . ?
C38 C37 N5 Pr1 3.4(6) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C38 C39 C40 C44 -178.1(4) . . . . ?
C38 C43 O8 Pr1 45.6(6) . . . . ?
C38 C43 O8 Pr2 -105.2(3) . . . . ?
C39 C38 C43 C42 -4.7(5) . . . . ?
C39 C38 C43 O8 172.2(3) . . . . ?
C39 C40 C41 C42 -3.5(6) . . . . ?
C40 C41 C42 C43 1.4(6) . . . . ?
C40 C41 C42 C47 -175.9(4) . . . . ?
C41 C42 C43 C38 2.7(5) . . . . ?
C41 C42 C43 O8 -174.3(3) . . . . ?
C41 C42 C47 O9 109.2(4) . . . . ?
C42 C43 O8 Pr1 -137.6(3) . . . . ?
C42 C43 O8 Pr2 71.7(3) . . . . ?
C42 C47 O9 Pr2 49.6(4) . . . . ?
C43 C38 C39 C40 2.7(6) . . . . ?
C43 C42 C47 O9 -68.2(4) . . . . ?
C44 C40 C41 C42 176.0(4) . . . . ?
C47 C42 C43 C38 -179.8(3) . . . . ?
C47 C42 C43 O8 3.2(5) . . . . ?
N1 C6 O1 Pr2 -9.9(5) . . . . ?
N2 C7 C8 C9 171.2(4) . . . . ?
N2 C7 C8 C13 -14.9(6) . . . . ?
N11 C45 O13 Pr2 -121.7(11) . . . . ?
N3 C3 C4 C5 2.3(6) . . . . ?
N4 C36 O7 Pr1 13.4(6) . . . . ?
N5 C37 C38 C39 170.4(4) . . . . ?
N5 C37 C38 C43 -13.0(6) . . . . ?
N6 C31 C32 C33 -0.3(8) . . . . ?
N7 C21 O4 Pr2 5.8(6) . . . . ?
N8 C22 C23 C24 169.4(4) . . . . ?
N8 C22 C23 C28 -10.7(7) . . . . ?
N9 C16 C20 C19 -2.0(8) . . . . ?
N9 C17 C18 C19 1.2(8) . . . . ?
O1 C6 N1 N2 1.3(5) . . . . ?
O4 C21 N7 N8 -0.6(6) . . . . ?
O7 C36 N4 N5 -4.6(6) . . . . ?
O11 N10 O10 Pr1 132.7(5) . . . . ?
O12 N10 O10 Pr1 -46.0(7) . . . . ?
O13 C45 N11 C48 172.0(9) . . . . ?
O13 C45 N11 C46 18.8(19) . . . . ?
O13 C45A N11A C48A -146(3) . . . . ?
O13 C45A N11A C46A 27(2) . . . . ?
Pr2 O13 C45A N11A 141.2(13) . . . . ?
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 -0.191 -0.510 0.000 1081.8 12.0 ?
2 -0.199 0.205 0.500 1081.8 12.0 ?
