#------------------------------------------------------------------------------
#$Date: 2021-10-03 22:47:52 +0300 (Sun, 03 Oct 2021) $
#$Revision: 269476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519054.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_4519054
loop_
_publ_author_name
'Diment, Wilfred T.'
'Gregory, Georgina L.'
'Kerr, Ryan W. F.'
'Phanopoulos, Andreas'
'Buchard, Antoine'
'Williams, Charlotte K.'
_publ_section_title
;
 Catalytic Synergy Using Al(III) and Group 1 Metals to Accelerate Epoxide
 and Anhydride Ring-Opening Copolymerizations
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              12532
_journal_page_last               12542
_journal_paper_doi               10.1021/acscatal.1c04020
_journal_year                    2021
_chemical_formula_moiety         'C74 H76 Al2 K2 N4 O17'
_chemical_formula_sum            'C74 H76 Al2 K2 N4 O17'
_chemical_formula_weight         1425.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.699(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0779(2)
_cell_length_b                   30.1479(4)
_cell_length_c                   17.5249(3)
_cell_measurement_reflns_used    12650
_cell_measurement_temperature    150.00(13)
_cell_measurement_theta_max      75.7420
_cell_measurement_theta_min      3.0970
_cell_volume                     7237.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -39.00  12.00   1.00    8.00    --  -42.66  57.00-120.00   51
  2  ω      0.00  27.00   1.00    8.00    --  -42.66  19.00-150.00   27
  3  ω     -1.00  31.00   1.00    8.00    --  -42.66  19.00 -30.00   32
  4  ω     -3.00  35.00   1.00    8.00    --  -42.66  19.00 120.00   38
  5  ω     -5.00  30.00   1.00    8.00    --  -42.66  19.00-180.00   35
  6  ω     76.00 129.00   1.00    8.00    --   42.66 178.00 -90.00   53
  7  ω     92.00 164.00   1.00   30.00    --  111.00  45.00 -30.00   72
  8  ω     60.00 106.00   1.00   30.00    --  111.00 -95.00 120.00   46
  9  ω     40.00  69.00   1.00   30.00    --  111.00 -45.00-150.00   29
 10  ω     42.00  68.00   1.00   30.00    --  111.00 -45.00 -60.00   26
 11  ω     55.00  81.00   1.00   30.00    --  111.00 -61.00-180.00   26
 12  ω     41.00  71.00   1.00   30.00    --  111.00 -45.00  30.00   30
 13  ω    150.00 176.00   1.00   30.00    --  111.00 125.00  30.00   26
 14  ω     33.00  73.00   1.00   30.00    --  111.00 -95.00-150.00   40
 15  ω    106.00 153.00   1.00   30.00    --  111.00 125.00-120.00   47
 16  ω     75.00 101.00   1.00   30.00    --  111.00 -95.00-150.00   26
 17  ω     40.00  70.00   1.00   30.00    --  111.00 -45.00 -90.00   30
 18  ω     87.00 177.00   1.00   30.00    --  111.00  45.00 -60.00   90
 19  ω     48.00 107.00   1.00   30.00    --  111.00-120.00 131.00   59
 20  ω     58.00  91.00   1.00   30.00    --  111.00 -61.00 120.00   33
 21  ω     39.00  84.00   1.00   30.00    --  111.00 -95.00 150.00   45
 22  ω     90.00 167.00   1.00   30.00    --  111.00  45.00  60.00   77
 23  ω     83.00 109.00   1.00   30.00    --  111.00-114.00-155.61   26
 24  ω     42.00  67.00   1.00   30.00    --  111.00-114.00-155.61   25
 25  ω    -21.00 -19.00   1.00    8.00    --  -42.66  38.00  30.00    2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0052235000
_diffrn_orient_matrix_UB_12      0.0504429000
_diffrn_orient_matrix_UB_13      0.0116686000
_diffrn_orient_matrix_UB_21      0.0567223000
_diffrn_orient_matrix_UB_22      -0.0056478000
_diffrn_orient_matrix_UB_23      0.0956786000
_diffrn_orient_matrix_UB_31      0.0969631000
_diffrn_orient_matrix_UB_32      0.0060150000
_diffrn_orient_matrix_UB_33      -0.0084180000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44644
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.190
_diffrn_reflns_theta_min         3.139
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       needle
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         14927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+1.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11897
_reflns_number_total             14927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04020_si_002.cif
_cod_data_source_block           021rwfk21
_cod_database_code               4519054
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C100H100Al1K1N4O10
_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.
;
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C44(H44A,H44B), C48(H48A,H48B), C13(H13A,H13B), C73(H73A,H73B),
 C72(H72A,H72B), C74(H74A,H74B), C71(H71A,H71B)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C70(H70), C24(H24), C43(H43), C14(H14), C8(H8), C38(H38), C31(H31),
 C51(H51), C53(H53), C28(H28), C25(H25), C66(H66), C52(H52), C26(H26), C68(H68),
  C59(H59), C39(H39), C32(H32), C16(H16), C67(H67), C69(H69), C40(H40),
 C27(H27), C5(H5), C35(H35), C17(H17), C18(H18), C33(H33), C63(H63), C34(H34),
 C3(H3), C4(H4), C61(H61), C60(H60), C62(H62)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C47(H47A,H47B,H47C), C36(H36A,H36B,H36C), C12(H12A,H12B,
 H12C), C56(H56A,H56B,H56C), C46(H46A,H46B,H46C), C21(H21A,H21B,H21C), C1(H1A,
 H1B,H1C)
;
_ins_header
;
TITL 021RWFK21 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  15.077907  30.147922  17.524862  90.0000 114.6993  90.0000
ZERR    7.00   0.000209   0.000395   0.000256   0.0000   0.0018   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O Al K
UNIT 700.00 700.00 28.00 70.00 7.00 7.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2021-06-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.633
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
K2 K 0.36012(3) 0.24649(2) 0.63438(2) 0.02918(9) Uani 1 1 d . . . . .
K1 K 0.34504(3) 0.36994(2) 0.67066(3) 0.03323(10) Uani 1 1 d . . . . .
Al2 Al 0.40918(4) 0.26626(2) 0.45141(3) 0.02168(11) Uani 1 1 d . . . . .
Al1 Al 0.28544(4) 0.38701(2) 0.84711(3) 0.02299(11) Uani 1 1 d . . . . .
O10 O 0.48278(9) 0.27371(4) 0.56475(8) 0.0249(2) Uani 1 1 d . . . . .
O11 O 0.29557(9) 0.26330(4) 0.46668(8) 0.0253(3) Uani 1 1 d . . . . .
O13 O 0.39282(9) 0.32855(4) 0.42828(8) 0.0248(2) Uani 1 1 d . . . . .
O15 O 0.42251(9) 0.20365(4) 0.45161(8) 0.0266(3) Uani 1 1 d . . . . .
O7 O 0.24878(9) 0.44658(5) 0.84667(8) 0.0278(3) Uani 1 1 d . . . . .
O9 O 0.51838(10) 0.30294(5) 0.71682(8) 0.0297(3) Uani 1 1 d . . . . .
O3 O 0.39739(9) 0.39611(5) 0.83188(8) 0.0278(3) Uani 1 1 d . . . . .
O2 O 0.21289(9) 0.38225(5) 0.73224(8) 0.0290(3) Uani 1 1 d . . . . .
O5 O 0.31113(9) 0.32517(4) 0.86679(8) 0.0272(3) Uani 1 1 d . . . . .
O6 O 0.31800(10) 0.29368(5) 0.75336(9) 0.0314(3) Uani 1 1 d . . . . .
O12 O 0.18102(10) 0.28825(5) 0.53836(8) 0.0305(3) Uani 1 1 d . . . . .
O16 O 0.43454(12) 0.18105(5) 0.57788(9) 0.0348(3) Uani 1 1 d . . . . .
O14 O 0.38219(12) 0.36409(5) 0.53701(9) 0.0381(3) Uani 1 1 d . . . . .
O1 O 0.16842(11) 0.41248(6) 0.57953(9) 0.0410(4) Uani 1 1 d . . . . .
O4 O 0.50098(12) 0.42631(5) 0.75350(11) 0.0400(3) Uani 1 1 d . . . . .
N3 N 0.53330(11) 0.27092(5) 0.43238(9) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.16060(11) 0.37218(5) 0.86312(10) 0.0264(3) Uani 1 1 d . . . . .
N4 N 0.32927(11) 0.25990(5) 0.32273(9) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.36301(11) 0.39419(5) 0.97484(10) 0.0249(3) Uani 1 1 d . . . . .
O17 O 0.22487(14) 0.16780(7) 0.63788(11) 0.0504(4) Uani 1 1 d . . . . .
C23 C 0.31503(12) 0.24742(6) 0.86187(11) 0.0246(3) Uani 1 1 d . . . . .
C55 C 0.21128(12) 0.28092(6) 0.41758(11) 0.0242(3) Uani 1 1 d . . . . .
C42 C 0.55612(13) 0.30069(6) 0.59938(11) 0.0252(3) Uani 1 1 d . . . . .
C65 C 0.41564(13) 0.12661(6) 0.47557(11) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.12402(13) 0.39694(7) 0.69005(12) 0.0285(4) Uani 1 1 d . . . . .
C49 C 0.23912(13) 0.27177(6) 0.28812(11) 0.0269(4) Uani 1 1 d . . . . .
H49 H 0.208794 0.270786 0.229765 0.032 Uiso 1 1 calc R . . . .
C50 C 0.17999(13) 0.28648(6) 0.33025(12) 0.0265(4) Uani 1 1 d . . . . .
C70 C 0.38737(14) 0.11667(7) 0.39150(12) 0.0297(4) Uani 1 1 d . . . . .
H70 H 0.376625 0.139467 0.352893 0.036 Uiso 1 1 calc R . . . .
C37 C 0.57996(13) 0.31710(6) 0.68182(12) 0.0272(4) Uani 1 1 d . . . . .
C20 C 0.46894(13) 0.42307(6) 0.87408(13) 0.0278(4) Uani 1 1 d . . . . .
C22 C 0.31486(12) 0.29209(6) 0.82292(11) 0.0247(3) Uani 1 1 d . . . . .
C57 C 0.37430(13) 0.36224(6) 0.46436(12) 0.0267(4) Uani 1 1 d . . . . .
C45 C 0.46623(14) 0.26154(7) 0.27581(11) 0.0277(4) Uani 1 1 d . . . . .
C24 C 0.34856(13) 0.24187(7) 0.94847(12) 0.0285(4) Uani 1 1 d . . . . .
H24 H 0.370520 0.266261 0.983941 0.034 Uiso 1 1 calc R . . . .
C43 C 0.60594(13) 0.29414(7) 0.48182(12) 0.0281(4) Uani 1 1 d . . . . .
H43 H 0.656366 0.298844 0.465345 0.034 Uiso 1 1 calc R . . . .
C30 C 0.16313(14) 0.51115(7) 0.77909(12) 0.0298(4) Uani 1 1 d . . . . .
C14 C 0.44178(13) 0.41765(6) 1.00434(12) 0.0282(4) Uani 1 1 d . . . . .
H14 H 0.468078 0.423820 1.061555 0.034 Uiso 1 1 calc R . . . .
O8 O 0.31322(17) 0.48907(8) 0.7791(2) 0.0833(9) Uani 1 1 d . . . . .
C54 C 0.14502(13) 0.29350(6) 0.45247(12) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.07507(13) 0.37949(7) 0.80488(13) 0.0301(4) Uani 1 1 d . . . . .
H8 H 0.022456 0.373427 0.817846 0.036 Uiso 1 1 calc R . . . .
C10 C 0.22751(14) 0.37737(7) 1.02090(12) 0.0281(4) Uani 1 1 d . . . . .
C64 C 0.42584(13) 0.17406(6) 0.50579(11) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.05228(14) 0.39600(7) 0.72203(13) 0.0314(4) Uani 1 1 d . . . . .
C9 C 0.16451(13) 0.35209(7) 0.94059(12) 0.0285(4) Uani 1 1 d . . . . .
H9A H 0.189691 0.322146 0.944885 0.034 Uiso 1 1 calc R . . . .
H9B H 0.098590 0.350022 0.936781 0.034 Uiso 1 1 calc R . . . .
C44 C 0.54508(14) 0.24947(7) 0.36224(12) 0.0295(4) Uani 1 1 d . . . . .
H44A H 0.544799 0.217570 0.369401 0.035 Uiso 1 1 calc R . . . .
H44B H 0.608247 0.257582 0.364201 0.035 Uiso 1 1 calc R . . . .
C48 C 0.36847(14) 0.24148(7) 0.26550(11) 0.0292(4) Uani 1 1 d . . . . .
H48A H 0.321083 0.246173 0.208138 0.035 Uiso 1 1 calc R . . . .
H48B H 0.376643 0.209724 0.274617 0.035 Uiso 1 1 calc R . . . .
C41 C 0.61698(13) 0.31365(7) 0.56051(12) 0.0282(4) Uani 1 1 d . . . . .
C38 C 0.65826(15) 0.34486(8) 0.72142(13) 0.0339(4) Uani 1 1 d . . . . .
H38 H 0.672821 0.354854 0.775548 0.041 Uiso 1 1 calc R . . . .
C31 C 0.08547(15) 0.50135(7) 0.79882(12) 0.0318(4) Uani 1 1 d . . . . .
H31 H 0.087299 0.475919 0.829477 0.038 Uiso 1 1 calc R . . . .
C51 C 0.08586(14) 0.30274(7) 0.27957(12) 0.0299(4) Uani 1 1 d . . . . .
H51 H 0.066239 0.305958 0.222013 0.036 Uiso 1 1 calc R . . . .
C13 C 0.33557(13) 0.37391(7) 1.03819(12) 0.0288(4) Uani 1 1 d . . . . .
H13A H 0.373844 0.387724 1.091997 0.035 Uiso 1 1 calc R . . . .
H13B H 0.353318 0.342775 1.043073 0.035 Uiso 1 1 calc R . . . .
C58 C 0.33879(14) 0.40277(7) 0.40900(13) 0.0299(4) Uani 1 1 d . . . . .
C53 C 0.05273(14) 0.30899(7) 0.40214(13) 0.0307(4) Uani 1 1 d . . . . .
H53 H 0.009912 0.316268 0.425980 0.037 Uiso 1 1 calc R . . . .
C2 C 0.09585(15) 0.41337(7) 0.60712(13) 0.0329(4) Uani 1 1 d . . . . .
C15 C 0.49348(13) 0.43535(7) 0.95763(13) 0.0295(4) Uani 1 1 d . . . . .
C28 C 0.28039(14) 0.21071(7) 0.80971(12) 0.0302(4) Uani 1 1 d . . . . .
H28 H 0.257898 0.214083 0.751887 0.036 Uiso 1 1 calc R . . . .
C25 C 0.34927(14) 0.20000(7) 0.98195(13) 0.0326(4) Uani 1 1 d . . . . .
H25 H 0.373514 0.196394 1.039840 0.039 Uiso 1 1 calc R . . . .
C66 C 0.43139(16) 0.09190(7) 0.53233(13) 0.0338(4) Uani 1 1 d . . . . .
H66 H 0.450943 0.098092 0.589052 0.041 Uiso 1 1 calc R . . . .
C11 C 0.19461(15) 0.42571(7) 1.01532(13) 0.0315(4) Uani 1 1 d . . . . .
H11A H 0.202568 0.440091 0.969706 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.233448 0.440664 1.066938 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.127152 0.426731 1.005830 0.047 Uiso 1 1 calc GR . . . .
C52 C 0.02303(14) 0.31385(7) 0.31519(13) 0.0324(4) Uani 1 1 d . . . . .
H52 H -0.039026 0.324557 0.281746 0.039 Uiso 1 1 calc R . . . .
C47 C 0.46001(15) 0.31156(7) 0.26312(13) 0.0332(4) Uani 1 1 d . . . . .
H47A H 0.439104 0.325044 0.302470 0.050 Uiso 1 1 calc GR . . . .
H47B H 0.413941 0.318293 0.206935 0.050 Uiso 1 1 calc GR . . . .
H47C H 0.523046 0.322918 0.271957 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.31398(15) 0.16352(7) 0.92946(14) 0.0352(4) Uani 1 1 d . . . . .
H26 H 0.313749 0.135603 0.951961 0.042 Uiso 1 1 calc R . . . .
C68 C 0.39002(16) 0.03868(7) 0.42080(14) 0.0368(4) Uani 1 1 d . . . . .
H68 H 0.381334 0.009413 0.402366 0.044 Uiso 1 1 calc R . . . .
C29 C 0.24967(15) 0.48047(7) 0.80223(14) 0.0358(4) Uani 1 1 d . . . . .
C36 C 0.54979(15) 0.31103(7) 0.80478(12) 0.0319(4) Uani 1 1 d . . . . .
H36A H 0.507587 0.295651 0.824428 0.048 Uiso 1 1 calc GR . . . .
H36B H 0.547338 0.342284 0.814205 0.048 Uiso 1 1 calc GR . . . .
H36C H 0.615500 0.300581 0.834675 0.048 Uiso 1 1 calc GR . . . .
C59 C 0.28913(15) 0.39872(7) 0.32227(14) 0.0346(4) Uani 1 1 d . . . . .
H59 H 0.279772 0.370872 0.297265 0.042 Uiso 1 1 calc R . . . .
C39 C 0.71642(15) 0.35818(8) 0.68020(14) 0.0388(5) Uani 1 1 d . . . . .
H39 H 0.768204 0.377634 0.706459 0.047 Uiso 1 1 calc R . . . .
C32 C 0.00517(15) 0.52909(8) 0.77329(14) 0.0381(5) Uani 1 1 d . . . . .
H32 H -0.046703 0.522080 0.786679 0.046 Uiso 1 1 calc R . . . .
C19 C 0.52859(15) 0.43999(7) 0.83508(15) 0.0342(4) Uani 1 1 d . . . . .
C12 C 0.21380(16) 0.35374(8) 1.09270(13) 0.0368(4) Uani 1 1 d . . . . .
H12A H 0.147795 0.357611 1.086118 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.257824 0.366124 1.145439 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.227213 0.322678 1.091497 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.57579(15) 0.46230(7) 1.00201(16) 0.0375(4) Uani 1 1 d . . . . .
H16 H 0.591975 0.469500 1.057855 0.045 Uiso 1 1 calc R . . . .
C67 C 0.41812(17) 0.04815(7) 0.50492(14) 0.0381(5) Uani 1 1 d . . . . .
H67 H 0.428145 0.025227 0.543159 0.046 Uiso 1 1 calc R . . . .
C56 C 0.11584(15) 0.29845(8) 0.57598(13) 0.0360(4) Uani 1 1 d . . . . .
H56A H 0.061503 0.278347 0.555288 0.054 Uiso 1 1 calc GR . . . .
H56B H 0.092629 0.328321 0.562086 0.054 Uiso 1 1 calc GR . . . .
H56C H 0.149526 0.295535 0.635859 0.054 Uiso 1 1 calc GR . . . .
C69 C 0.37494(18) 0.07280(8) 0.36439(14) 0.0387(5) Uani 1 1 d . . . . .
H69 H 0.356342 0.066458 0.307843 0.046 Uiso 1 1 calc R . . . .
C40 C 0.69676(14) 0.34252(8) 0.60160(13) 0.0355(4) Uani 1 1 d . . . . .
H40 H 0.736092 0.350906 0.574964 0.043 Uiso 1 1 calc R . . . .
C27 C 0.27906(16) 0.16906(7) 0.84314(14) 0.0357(4) Uani 1 1 d . . . . .
H27 H 0.254722 0.144833 0.807607 0.043 Uiso 1 1 calc R . . . .
C46 C 0.49469(16) 0.23942(8) 0.21023(13) 0.0372(5) Uani 1 1 d . . . . .
H46A H 0.558142 0.249584 0.217702 0.056 Uiso 1 1 calc GR . . . .
H46B H 0.447736 0.247064 0.154865 0.056 Uiso 1 1 calc GR . . . .
H46C H 0.495966 0.207808 0.217153 0.056 Uiso 1 1 calc GR . . . .
C73 C 0.18276(17) 0.14848(9) 0.49843(14) 0.0404(5) Uani 1 1 d . . . . .
H73A H 0.159662 0.122768 0.462169 0.049 Uiso 1 1 calc R . . . .
H73B H 0.220446 0.167119 0.477815 0.049 Uiso 1 1 calc R . . . .
C5 C -0.04333(15) 0.41075(9) 0.67179(14) 0.0401(5) Uani 1 1 d . . . . .
H5 H -0.090386 0.409300 0.693042 0.048 Uiso 1 1 calc R . . . .
C72 C 0.09675(17) 0.17446(8) 0.50241(14) 0.0385(5) Uani 1 1 d . . . . .
H72A H 0.094107 0.204507 0.481753 0.046 Uiso 1 1 calc R . . . .
H72B H 0.035055 0.159806 0.470111 0.046 Uiso 1 1 calc R . . . .
C35 C 0.15966(16) 0.54964(8) 0.73414(15) 0.0395(5) Uani 1 1 d . . . . .
H35 H 0.211689 0.556725 0.721005 0.047 Uiso 1 1 calc R . . . .
C17 C 0.63169(16) 0.47782(8) 0.96331(18) 0.0448(5) Uani 1 1 d . . . . .
H17 H 0.685636 0.495627 0.992668 0.054 Uiso 1 1 calc R . . . .
C18 C 0.60755(17) 0.46683(8) 0.87930(18) 0.0435(5) Uani 1 1 d . . . . .
H18 H 0.645284 0.477782 0.852981 0.052 Uiso 1 1 calc R . . . .
C33 C 0.00139(16) 0.56717(8) 0.72803(14) 0.0400(5) Uani 1 1 d . . . . .
H33 H -0.052887 0.585658 0.710681 0.048 Uiso 1 1 calc R . . . .
C74 C 0.24360(18) 0.13452(8) 0.58915(14) 0.0434(5) Uani 1 1 d . . . . .
H74A H 0.223543 0.105576 0.600359 0.052 Uiso 1 1 calc R . . . .
H74B H 0.312449 0.133504 0.601074 0.052 Uiso 1 1 calc R . . . .
C63 C 0.35218(19) 0.44493(8) 0.44475(17) 0.0434(5) Uani 1 1 d . . . . .
H63 H 0.384237 0.447957 0.502761 0.052 Uiso 1 1 calc R . . . .
C34 C 0.07932(18) 0.57752(8) 0.70877(16) 0.0426(5) Uani 1 1 d . . . . .
H34 H 0.077675 0.603191 0.678786 0.051 Uiso 1 1 calc R . . . .
C3 C 0.00188(16) 0.42851(8) 0.56018(14) 0.0410(5) Uani 1 1 d . . . . .
H3 H -0.014695 0.439717 0.506506 0.049 Uiso 1 1 calc R . . . .
C4 C -0.06852(16) 0.42705(9) 0.59301(15) 0.0450(5) Uani 1 1 d . . . . .
H4 H -0.131658 0.437099 0.561312 0.054 Uiso 1 1 calc R . . . .
C61 C 0.26905(19) 0.47799(9) 0.3094(2) 0.0512(6) Uani 1 1 d . . . . .
H61 H 0.246089 0.503040 0.275959 0.061 Uiso 1 1 calc R . . . .
C60 C 0.25351(18) 0.43631(9) 0.27303(16) 0.0459(5) Uani 1 1 d . . . . .
H60 H 0.218967 0.433448 0.215194 0.055 Uiso 1 1 calc R . . . .
C62 C 0.3185(2) 0.48239(9) 0.3952(2) 0.0546(7) Uani 1 1 d . . . . .
H62 H 0.329239 0.510370 0.419785 0.065 Uiso 1 1 calc R . . . .
C71 C 0.1206(2) 0.17413(10) 0.59616(16) 0.0500(6) Uani 1 1 d . . . . .
H71A H 0.101961 0.201986 0.613000 0.060 Uiso 1 1 calc R . . . .
H71B H 0.086581 0.150146 0.609498 0.060 Uiso 1 1 calc R . . . .
C21 C 0.5528(2) 0.44444(9) 0.7088(2) 0.0549(7) Uani 1 1 d . . . . .
H21A H 0.529095 0.431381 0.653891 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.621181 0.438175 0.738807 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.543070 0.475956 0.703665 0.082 Uiso 1 1 calc GR . . . .
C1 C 0.1443(2) 0.42698(12) 0.49599(16) 0.0569(7) Uani 1 1 d . . . . .
H1A H 0.199440 0.422764 0.482768 0.085 Uiso 1 1 calc GR . . . .
H1B H 0.127278 0.457855 0.491121 0.085 Uiso 1 1 calc GR . . . .
H1C H 0.089961 0.410095 0.457687 0.085 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Al2 K2 K1 92.034(14) . . ?
O10 K2 K1 83.08(3) . . ?
O10 K2 Al2 29.57(3) . . ?
O10 K2 O9 57.08(4) . . ?
O10 K2 O6 125.78(4) . . ?
O10 K2 O12 104.95(4) . . ?
O10 K2 O17 143.17(4) . . ?
O11 K2 K1 88.79(3) . . ?
O11 K2 Al2 29.62(3) . . ?
O11 K2 O10 57.78(4) . . ?
O11 K2 O9 106.68(4) . . ?
O11 K2 O6 128.02(4) . . ?
O11 K2 O12 56.73(4) . . ?
O11 K2 O17 102.63(4) . . ?
O9 K2 K1 54.14(3) . . ?
O9 K2 Al2 84.92(3) . . ?
O9 K2 O6 73.53(4) . . ?
O9 K2 O12 115.85(5) . . ?
O9 K2 O17 150.51(4) . . ?
O6 K2 K1 48.02(3) . . ?
O6 K2 Al2 139.99(3) . . ?
O6 K2 O12 76.05(4) . . ?
O6 K2 O17 91.03(4) . . ?
O12 K2 K1 63.38(3) . . ?
O12 K2 Al2 84.09(3) . . ?
O12 K2 O17 83.17(5) . . ?
O16 K2 K1 148.65(3) . . ?
O16 K2 Al2 61.25(3) . . ?
O16 K2 O10 65.59(4) . . ?
O16 K2 O11 75.69(4) . . ?
O16 K2 O9 104.05(5) . . ?
O16 K2 O6 156.19(5) . . ?
O16 K2 O12 123.97(5) . . ?
O16 K2 O17 79.95(5) . . ?
O17 K2 K1 130.62(4) . . ?
O17 K2 Al2 120.95(3) . . ?
Al1 K1 K2 109.739(15) . . ?
O9 K1 K2 46.30(3) . . ?
O9 K1 Al1 110.58(3) . . ?
O3 K1 K2 116.58(3) . . ?
O3 K1 Al1 29.83(3) . . ?
O3 K1 O9 94.03(4) . . ?
O3 K1 O6 75.23(4) . . ?
O3 K1 O1 104.83(4) . . ?
O3 K1 O4 57.45(4) . . ?
O2 K1 K2 108.18(3) . . ?
O2 K1 Al1 29.88(3) . . ?
O2 K1 O9 132.19(4) . . ?
O2 K1 O3 58.54(4) . . ?
O2 K1 O6 67.27(4) . . ?
O2 K1 O1 57.90(4) . . ?
O2 K1 O4 108.52(5) . . ?
O6 K1 K2 47.38(3) . . ?
O6 K1 Al1 62.36(3) . . ?
O6 K1 O9 68.14(4) . . ?
O14 K1 K2 74.66(4) . . ?
O14 K1 Al1 175.16(4) . . ?
O14 K1 O9 73.83(4) . . ?
O14 K1 O3 150.28(5) . . ?
O14 K1 O2 147.65(5) . . ?
O14 K1 O6 122.00(5) . . ?
O14 K1 O1 91.64(5) . . ?
O14 K1 O4 93.31(5) . . ?
O1 K1 K2 117.76(4) . . ?
O1 K1 Al1 84.52(3) . . ?
O1 K1 O9 160.36(5) . . ?
O1 K1 O6 111.08(5) . . ?
O4 K1 K2 126.29(4) . . ?
O4 K1 Al1 85.64(3) . . ?
O4 K1 O9 79.99(4) . . ?
O4 K1 O6 120.08(5) . . ?
O4 K1 O1 114.68(5) . . ?
O10 Al2 K2 47.14(4) . . ?
O10 Al2 O11 91.55(6) . . ?
O10 Al2 O13 94.30(6) . . ?
O10 Al2 O15 95.96(6) . . ?
O10 Al2 N3 89.27(6) . . ?
O10 Al2 N4 177.73(7) . . ?
O11 Al2 K2 47.05(4) . . ?
O11 Al2 O13 91.89(6) . . ?
O11 Al2 O15 93.19(6) . . ?
O11 Al2 N3 178.48(7) . . ?
O11 Al2 N4 90.03(6) . . ?
O13 Al2 K2 107.00(4) . . ?
O13 Al2 N3 86.77(6) . . ?
O13 Al2 N4 84.02(6) . . ?
O15 Al2 K2 84.00(4) . . ?
O15 Al2 O13 168.42(6) . . ?
O15 Al2 N3 87.99(6) . . ?
O15 Al2 N4 85.58(6) . . ?
N3 Al2 K2 134.10(5) . . ?
N3 Al2 N4 89.11(6) . . ?
N4 Al2 K2 134.85(4) . . ?
O7 Al1 K1 108.17(4) . . ?
O7 Al1 O5 166.72(6) . . ?
O7 Al1 N1 85.65(6) . . ?
O7 Al1 N2 86.35(6) . . ?
O3 Al1 K1 47.30(4) . . ?
O3 Al1 O7 98.24(6) . . ?
O3 Al1 O2 90.85(6) . . ?
O3 Al1 O5 92.46(6) . . ?
O3 Al1 N1 176.07(7) . . ?
O3 Al1 N2 90.18(6) . . ?
O2 Al1 K1 45.66(4) . . ?
O2 Al1 O7 91.75(6) . . ?
O2 Al1 O5 95.97(6) . . ?
O2 Al1 N1 88.45(6) . . ?
O2 Al1 N2 177.95(7) . . ?
O5 Al1 K1 84.89(4) . . ?
O5 Al1 N1 83.77(6) . . ?
O5 Al1 N2 85.76(6) . . ?
N1 Al1 K1 130.90(5) . . ?
N2 Al1 K1 135.79(4) . . ?
N2 Al1 N1 90.64(6) . . ?
Al2 O10 K2 103.29(5) . . ?
C42 O10 K2 125.56(11) . . ?
C42 O10 Al2 126.28(11) . . ?
Al2 O11 K2 103.32(5) . . ?
C55 O11 K2 126.36(10) . . ?
C55 O11 Al2 126.09(11) . . ?
C57 O13 Al2 134.82(12) . . ?
C64 O15 Al2 131.41(12) . . ?
C29 O7 Al1 133.12(13) . . ?
K2 O9 K1 79.56(4) . . ?
C37 O9 K2 123.23(11) . . ?
C37 O9 K1 109.29(11) . . ?
C37 O9 C36 116.45(15) . . ?
C36 O9 K2 119.18(11) . . ?
C36 O9 K1 91.90(10) . . ?
Al1 O3 K1 102.87(6) . . ?
C20 O3 K1 125.65(11) . . ?
C20 O3 Al1 127.07(12) . . ?
Al1 O2 K1 104.46(6) . . ?
C7 O2 K1 125.61(11) . . ?
C7 O2 Al1 126.06(12) . . ?
C22 O5 Al1 135.47(12) . . ?
K2 O6 K1 84.60(4) . . ?
C22 O6 K2 145.44(13) . . ?
C22 O6 K1 127.31(13) . . ?
C54 O12 K2 123.08(10) . . ?
C54 O12 C56 116.52(15) . . ?
C56 O12 K2 119.63(12) . . ?
C64 O16 K2 128.92(13) . . ?
C57 O14 K1 163.76(14) . . ?
C2 O1 K1 121.41(12) . . ?
C2 O1 C1 117.36(18) . . ?
C1 O1 K1 120.30(14) . . ?
C19 O4 K1 123.43(11) . . ?
C19 O4 C21 117.3(2) . . ?
C21 O4 K1 119.16(17) . . ?
C43 N3 Al2 120.67(12) . . ?
C43 N3 C44 116.03(15) . . ?
C44 N3 Al2 123.28(12) . . ?
C8 N1 Al1 121.61(13) . . ?
C8 N1 C9 116.42(15) . . ?
C9 N1 Al1 121.96(12) . . ?
C49 N4 Al2 120.41(12) . . ?
C49 N4 C48 115.49(16) . . ?
C48 N4 Al2 124.09(12) . . ?
C14 N2 Al1 120.20(13) . . ?
C14 N2 C13 115.32(16) . . ?
C13 N2 Al1 124.48(12) . . ?
C74 O17 K2 103.16(14) . . ?
C74 O17 C71 103.72(19) . . ?
C71 O17 K2 117.93(16) . . ?
C24 C23 C22 122.04(17) . . ?
C28 C23 C22 118.91(17) . . ?
C28 C23 C24 119.05(18) . . ?
O11 C55 C50 123.55(16) . . ?
O11 C55 C54 119.15(16) . . ?
C50 C55 C54 117.24(17) . . ?
O10 C42 C37 119.71(16) . . ?
O10 C42 C41 123.16(17) . . ?
C41 C42 C37 117.08(17) . . ?
C70 C65 C64 121.27(17) . . ?
C70 C65 C66 118.79(18) . . ?
C66 C65 C64 119.90(17) . . ?
O2 C7 C6 122.89(18) . . ?
O2 C7 C2 119.58(17) . . ?
C6 C7 C2 117.49(18) . . ?
N4 C49 C50 126.91(17) . . ?
C55 C50 C49 121.33(17) . . ?
C55 C50 C51 121.12(17) . . ?
C51 C50 C49 117.28(17) . . ?
C65 C70 C69 120.45(19) . . ?
O9 C37 C42 114.38(16) . . ?
C38 C37 O9 124.09(17) . . ?
C38 C37 C42 121.53(17) . . ?
O3 C20 C15 123.45(16) . . ?
O3 C20 C19 119.11(19) . . ?
C15 C20 C19 117.40(19) . . ?
O5 C22 C23 114.67(15) . . ?
O6 C22 O5 126.29(18) . . ?
O6 C22 C23 119.04(16) . . ?
O13 C57 C58 114.44(15) . . ?
O14 C57 O13 126.69(18) . . ?
O14 C57 C58 118.87(17) . . ?
C44 C45 C48 109.54(15) . . ?
C44 C45 C46 107.06(16) . . ?
C48 C45 C46 107.22(16) . . ?
C47 C45 C44 110.84(17) . . ?
C47 C45 C48 112.10(16) . . ?
C47 C45 C46 109.89(16) . . ?
C25 C24 C23 120.24(19) . . ?
N3 C43 C41 126.32(16) . . ?
C31 C30 C29 121.90(18) . . ?
C31 C30 C35 118.93(19) . . ?
C35 C30 C29 119.13(18) . . ?
N2 C14 C15 126.76(18) . . ?
O12 C54 C55 114.30(16) . . ?
O12 C54 C53 124.59(16) . . ?
C53 C54 C55 121.10(17) . . ?
N1 C8 C6 126.83(17) . . ?
C9 C10 C12 106.17(16) . . ?
C13 C10 C9 110.36(15) . . ?
C13 C10 C12 107.65(16) . . ?
C11 C10 C9 110.81(16) . . ?
C11 C10 C13 111.55(16) . . ?
C11 C10 C12 110.11(16) . . ?
O15 C64 C65 115.49(15) . . ?
O16 C64 O15 126.28(18) . . ?
O16 C64 C65 118.22(17) . . ?
C7 C6 C8 120.65(18) . . ?
C5 C6 C7 119.92(19) . . ?
C5 C6 C8 119.42(18) . . ?
N1 C9 C10 114.53(16) . . ?
N3 C44 C45 114.20(15) . . ?
N4 C48 C45 114.32(15) . . ?
C42 C41 C43 120.73(18) . . ?
C42 C41 C40 120.83(18) . . ?
C40 C41 C43 118.12(16) . . ?
C37 C38 C39 120.16(19) . . ?
C32 C31 C30 120.5(2) . . ?
C52 C51 C50 120.08(18) . . ?
N2 C13 C10 115.74(16) . . ?
C59 C58 C57 120.98(18) . . ?
C59 C58 C63 118.8(2) . . ?
C63 C58 C57 120.16(19) . . ?
C54 C53 C52 120.49(17) . . ?
O1 C2 C7 114.37(18) . . ?
O1 C2 C3 124.54(19) . . ?
C3 C2 C7 121.09(19) . . ?
C20 C15 C14 121.58(18) . . ?
C20 C15 C16 120.96(18) . . ?
C16 C15 C14 117.20(19) . . ?
C27 C28 C23 120.64(18) . . ?
C26 C25 C24 120.41(18) . . ?
C67 C66 C65 120.59(19) . . ?
C51 C52 C53 119.93(18) . . ?
C27 C26 C25 119.5(2) . . ?
C69 C68 C67 119.7(2) . . ?
O7 C29 C30 114.96(16) . . ?
O8 C29 O7 125.5(2) . . ?
O8 C29 C30 119.6(2) . . ?
C60 C59 C58 119.9(2) . . ?
C40 C39 C38 120.0(2) . . ?
C31 C32 C33 120.55(19) . . ?
O4 C19 C20 114.33(19) . . ?
O4 C19 C18 125.14(19) . . ?
C18 C19 C20 120.5(2) . . ?
C17 C16 C15 120.4(2) . . ?
C68 C67 C66 120.0(2) . . ?
C68 C69 C70 120.4(2) . . ?
C39 C40 C41 120.41(18) . . ?
C26 C27 C28 120.2(2) . . ?
C74 C73 C72 104.13(18) . . ?
C4 C5 C6 121.73(19) . . ?
C71 C72 C73 102.75(19) . . ?
C34 C35 C30 120.6(2) . . ?
C16 C17 C18 119.8(2) . . ?
C19 C18 C17 120.9(2) . . ?
C32 C33 C34 119.4(2) . . ?
O17 C74 C73 104.3(2) . . ?
C62 C63 C58 121.0(2) . . ?
C35 C34 C33 120.1(2) . . ?
C2 C3 C4 120.5(2) . . ?
C5 C4 C3 119.3(2) . . ?
C62 C61 C60 120.0(2) . . ?
C61 C60 C59 120.5(2) . . ?
C61 C62 C63 119.7(3) . . ?
O17 C71 C72 105.24(19) . . ?
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
K2 K1 3.7986(6) . ?
K2 Al2 3.6286(6) . ?
K2 O10 2.7330(12) . ?
K2 O11 2.7296(13) . ?
K2 O9 2.7923(15) . ?
K2 O6 2.8076(14) . ?
K2 O12 2.8129(14) . ?
K2 O16 2.6571(15) . ?
K2 O17 3.146(2) . ?
K1 Al1 3.5995(6) . ?
K1 O9 3.1304(15) . ?
K1 O3 2.7137(14) . ?
K1 O2 2.6588(13) . ?
K1 O6 2.8365(15) . ?
K1 O14 2.6320(14) . ?
K1 O1 2.7808(16) . ?
K1 O4 2.7698(18) . ?
Al2 O10 1.8399(13) . ?
Al2 O11 1.8432(12) . ?
Al2 O13 1.9152(14) . ?
Al2 O15 1.8982(14) . ?
Al2 N3 2.0383(15) . ?
Al2 N4 2.0743(16) . ?
Al1 O7 1.8784(14) . ?
Al1 O3 1.8364(12) . ?
Al1 O2 1.8519(14) . ?
Al1 O5 1.9060(15) . ?
Al1 N1 2.0646(15) . ?
Al1 N2 2.0584(16) . ?
O10 C42 1.301(2) . ?
O11 C55 1.313(2) . ?
O13 C57 1.287(2) . ?
O15 C64 1.288(2) . ?
O7 C29 1.288(3) . ?
O9 C37 1.377(2) . ?
O9 C36 1.432(2) . ?
O3 C20 1.306(2) . ?
O2 C7 1.308(2) . ?
O5 C22 1.275(2) . ?
O6 C22 1.240(2) . ?
O12 C54 1.379(2) . ?
O12 C56 1.427(2) . ?
O16 C64 1.233(2) . ?
O14 C57 1.229(2) . ?
O1 C2 1.369(3) . ?
O1 C1 1.422(3) . ?
O4 C19 1.375(3) . ?
O4 C21 1.426(2) . ?
N3 C43 1.283(3) . ?
N3 C44 1.464(2) . ?
N1 C8 1.286(3) . ?
N1 C9 1.465(2) . ?
N4 C49 1.286(3) . ?
N4 C48 1.469(2) . ?
N2 C14 1.290(3) . ?
N2 C13 1.470(2) . ?
O17 C74 1.420(3) . ?
O17 C71 1.443(3) . ?
C23 C22 1.509(3) . ?
C23 C24 1.395(3) . ?
C23 C28 1.391(3) . ?
C55 C50 1.411(2) . ?
C55 C54 1.423(2) . ?
C42 C37 1.424(3) . ?
C42 C41 1.407(3) . ?
C65 C70 1.385(3) . ?
C65 C64 1.511(3) . ?
C65 C66 1.394(3) . ?
C7 C6 1.411(3) . ?
C7 C2 1.422(3) . ?
C49 C50 1.445(3) . ?
C50 C51 1.411(3) . ?
C70 C69 1.391(3) . ?
C37 C38 1.375(3) . ?
C20 C15 1.402(3) . ?
C20 C19 1.432(3) . ?
C57 C58 1.512(3) . ?
C45 C44 1.528(3) . ?
C45 C48 1.533(3) . ?
C45 C47 1.522(3) . ?
C45 C46 1.537(2) . ?
C24 C25 1.390(3) . ?
C43 C41 1.444(3) . ?
C30 C31 1.384(3) . ?
C30 C29 1.510(3) . ?
C30 C35 1.391(3) . ?
C14 C15 1.448(3) . ?
O8 C29 1.214(3) . ?
C54 C53 1.381(3) . ?
C8 C6 1.434(3) . ?
C10 C9 1.532(3) . ?
C10 C13 1.531(3) . ?
C10 C11 1.530(3) . ?
C10 C12 1.533(3) . ?
C6 C5 1.411(3) . ?
C41 C40 1.414(3) . ?
C38 C39 1.408(3) . ?
C31 C32 1.383(3) . ?
C51 C52 1.376(3) . ?
C58 C59 1.391(3) . ?
C58 C63 1.394(3) . ?
C53 C52 1.405(3) . ?
C2 C3 1.385(3) . ?
C15 C16 1.414(3) . ?
C28 C27 1.389(3) . ?
C25 C26 1.389(3) . ?
C66 C67 1.389(3) . ?
C26 C27 1.389(3) . ?
C68 C67 1.383(3) . ?
C68 C69 1.378(3) . ?
C59 C60 1.389(3) . ?
C39 C40 1.366(3) . ?
C32 C33 1.383(3) . ?
C19 C18 1.379(3) . ?
C16 C17 1.367(3) . ?
C73 C72 1.541(3) . ?
C73 C74 1.526(3) . ?
C5 C4 1.361(3) . ?
C72 C71 1.528(3) . ?
C35 C34 1.386(3) . ?
C17 C18 1.401(4) . ?
C33 C34 1.387(3) . ?
C63 C62 1.385(4) . ?
C3 C4 1.404(3) . ?
C61 C60 1.384(4) . ?
C61 C62 1.377(5) . ?
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 -0.103 -0.062 0.144 163.2 41.2 THF
2 0.103 0.062 0.856 163.2 39.6 THF
3 0.397 0.562 0.644 163.2 40.0 THF
4 0.603 0.438 0.356 163.2 40.8 THF
