# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Al12Co4
_database_code_depnum_ccdc_archive 'CCDC 2272820'
loop_
_audit_author_name
_audit_author_address
'Han Ermeng'
;central southern university
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Al12Co4             
; 
PROBLEM:ALERT_3_A Missing # of FCF Reflection(s) Below Theta(Min). 62 Note
RESPONSE:These 62 reflections were not observed throughout the experiment,
most likely due to the reflections being obscured by the beamstop. In spite
of this, data completeness is still 99.6%, which is enough for a good
refinement of data.
;
# end Validation Reply Form
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C200 H268 Al12 Cl2 Co4 N8 O42, 14(C3 H7 N O), 4[C3H7ON], 0[C3H7ON]'
_chemical_formula_sum            'C254 H394 Al12 Cl2 Co4 N26 O60'
_chemical_formula_weight         5402.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   38.1054(16)
_cell_length_b                   23.6556(11)
_cell_length_c                   34.533(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.372(2)
_cell_angle_gamma                90
_cell_volume                     28574(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      56.968
_cell_measurement_theta_min      2.525
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             11512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            108187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.091
_diffrn_reflns_theta_min         6.065
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.23
_diffrn_source_power             0.1557878
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16462
_reflns_number_total             29056
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1674
_refine_ls_number_reflns         29056
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      0.998
_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)+(0.1228P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2217
_refine_special_details          ?
_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. Restrained distances
 N3-C19 = N3-C3
 1.433 with sigma of 0.01
 N2-C14 = N2-C13
 1.433 with sigma of 0.01
 N4-C16 = N4-C17
 1.433 with sigma of 0.01
 C03S-C045 \\sim C03T-C0
 with sigma of 0.04
 C03Q-C03S \\sim C5-C03T
 with sigma of 0.04
 N02U-C03S \\sim N02V-C03T
 with sigma of 0.02
 N02U-C045 \\sim N02V-C0
 with sigma of 0.02
 C03Q-C045 \\sim C5-C0
 with sigma of 0.04
 O00S-C03Q \\sim O00S-C5
 with sigma of 0.02
 N02U-C03Q \\sim N02V-C5
 with sigma of 0.02
 O00S-N02U \\sim O00S-N02V
 with sigma of 0.04
 C02T-C8 \\sim C02T-C8A
 with sigma of 0.02
 C02T-C7 \\sim C02T-C7A
 with sigma of 0.02
 C02T-C6 \\sim C02T-C6A
 with sigma of 0.02
 C030-C9 \\sim C030-C9A
 with sigma of 0.04
 C030-C10 \\sim C030-C10A
 with sigma of 0.02
 C030-C11 \\sim C030-C11A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
3. Rigid bond restraints
 C02T, C7, C6, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C030, C10, C11, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, N2, C14, C15, O12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16, N4, C17, C18, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C02T \\sim C7 \\sim C6 \\sim C8: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C030 \\sim C10 \\sim C11 \\sim C9: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C3 \\sim N3 \\sim C19 \\sim C12 \\sim O1: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C13 \\sim N2 \\sim C14 \\sim C15 \\sim O12: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
O2 \\sim C18 \\sim N4 \\sim C17 \\sim C16: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O00S, C5, N02V, C0, C03T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C02T, C7A, C8A, C6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10A, C11A, C030, C9A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C5)=Sof(H03Z)=Sof(N02V)=Sof(C03T)=Sof(H11)=Sof(H21)=Sof(H22)=Sof(C0)=
 Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(1)
 Sof(N02U)=Sof(C03Q)=Sof(H5)=Sof(C03S)=Sof(H7)=Sof(HT)=Sof(HU)=Sof(C045)=
 Sof(H04G)=Sof(H04H)=Sof(H04I)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(3)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(3)
7.a Riding coordinates:
 C03O(H3,HN,HO), C03S(H7,HT,HU), C0(H0A,H0B,H0C)
7.b Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C01D(H01C,H01D), C01M(H01E,H01F), C01O(H01G,H01H), C01P(H01I,
 H01J), C01Q(H01K,H01M), C023(H02A,H02B), C02A(H02C,H02D)
7.c Aromatic/amide H refined with riding coordinates:
 C01L(H01L), C01N(H01N), C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W),
 C01Y(H01Y), C024(H024), C025(H025), C026(H026), C02D(H02E), C02F(H02F),
 C02H(H02H), C02I(H02I), C02L(H02L), C02N(H02N), C02R(H02R), C02V(H02V),
 C02W(H02W), C037(H037), C03H(H03Y), C03Q(H5), C4(H4A), C040(H040), C12(H12A),
 C15(H15A), C18(H18), C5(H03Z)
7.d Idealised Me refined as rotating group:
 C02Q(H02G,H02J,H02K), C2(H2A,H2B,H2C), C02Y(H02M,H02O,H02P), C033(H03A,H03B,
 H03C), C034(H12,H,HA), C035(H03D,H03E,H03F), C036(H03G,H03H,H03I), C038(H03J,
 H03K,H03L), C03A(H16,HB,HC), C1(H1A,H1B,H1C), C03C(H03M,H03N,H03O), C03D(H03P,
 H03Q,H03R), C03E(H03S,H03T,H03U), C03G(H03V,H03W,H03X), C03I(H03,HD,HE),
 C03J(H1,HF,HG), C03K(H14,HH,HI), C03L(H13,HJ,HK), C03N(H2,HL,HM), C03P(H4,HP,
 HQ), C03R(H6,HR,HS), C03U(H8,HV,HW), C03W(H9,HX,HY), C03Y(H15,HZ,H17),
 C03Z(H10,H19,H20), C041(H04A,H04B,H04C), C044(H04D,H04E,H04F), C045(H04G,H04H,
 H04I), C10(H10A,H10B,H10C), C048(H04J,H04K,H04L), C049(H04M,H04N,H04O),
 C04A(H04P,H04Q,H04R), C7(H7A,H7B,H7C), C04D(H04S,H04T,H04U), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C),
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C),
  C16(H16A,H16B,H16C), C03T(H11,H21,H22), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,
 H8AC), C7A(H7AA,H7AB,H7AC), C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC),
 C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Co1 Co 0.76623(2) 0.37456(2) 0.58347(2) 0.02677(16) Uani 1 1 d . . . . .
Co2 Co 0.73392(2) 0.25810(2) 0.38012(2) 0.02701(15) Uani 1 1 d . . . . .
Cl03 Cl 0.68378(3) 0.19799(5) 0.38508(4) 0.0377(3) Uani 1 1 d . . . . .
Al1 Al 0.69859(3) 0.17554(5) 0.55833(4) 0.0220(3) Uani 1 1 d . . . . .
Al6 Al 0.75133(3) 0.30790(5) 0.48405(4) 0.0228(3) Uani 1 1 d . . . . .
Al3 Al 0.70582(3) 0.28709(5) 0.53753(4) 0.0213(3) Uani 1 1 d . . . . .
Al4 Al 0.62641(3) 0.36680(5) 0.50550(4) 0.0225(3) Uani 1 1 d . . . . .
Al5 Al 0.70173(3) 0.38952(5) 0.49661(4) 0.0225(3) Uani 1 1 d . . . . .
Al2 Al 0.62667(3) 0.24292(5) 0.54739(4) 0.0238(3) Uani 1 1 d . . . . .
O00A O 0.76127(7) 0.27579(11) 0.44141(8) 0.0234(6) Uani 1 1 d . . . . .
O00B O 0.66873(7) 0.23674(10) 0.53935(9) 0.0234(6) Uani 1 1 d . . . . .
O00C O 0.66472(7) 0.12434(10) 0.55923(9) 0.0240(6) Uani 1 1 d . . . . .
O00D O 0.66997(7) 0.34165(10) 0.50725(8) 0.0232(6) Uani 1 1 d . . . . .
O00E O 0.70833(7) 0.14408(11) 0.51483(9) 0.0262(6) Uani 1 1 d . . . . .
O00F O 0.66955(7) 0.44216(11) 0.46604(9) 0.0252(6) Uani 1 1 d . . . . .
O00G O 0.72405(7) 0.43339(10) 0.54395(9) 0.0245(6) Uani 1 1 d . . . . .
O00H O 0.74070(7) 0.33627(10) 0.52734(8) 0.0222(6) Uani 1 1 d . . . . .
O00I O 0.59294(7) 0.38989(11) 0.45734(9) 0.0255(6) Uani 1 1 d . . . . .
O00J O 0.72244(7) 0.18293(11) 0.61540(9) 0.0250(6) Uani 1 1 d . . . . .
O00K O 0.78666(7) 0.24957(10) 0.51770(9) 0.0246(6) Uani 1 1 d . . . . .
O00L O 0.71356(7) 0.36119(11) 0.45371(9) 0.0254(6) Uani 1 1 d . . . . .
O00M O 0.72795(8) 0.31479(12) 0.59321(10) 0.0261(7) Uani 1 1 d . . . . .
O00N O 0.63737(7) 0.41705(11) 0.54429(9) 0.0276(6) Uani 1 1 d . . . . .
O00O O 0.59084(7) 0.19361(11) 0.52400(9) 0.0266(6) Uani 1 1 d . . . . .
O00P O 0.60508(8) 0.30641(11) 0.51928(9) 0.0262(6) Uani 1 1 d . . . . .
O00Q O 0.64003(8) 0.24855(12) 0.60135(9) 0.0304(7) Uani 1 1 d . . . . .
O00R O 0.69571(8) 0.32902(13) 0.36326(10) 0.0390(8) Uani 1 1 d . . . . .
O00S O 0.80583(9) 0.42432(13) 0.56951(11) 0.0447(8) Uani 1 1 d D . . . .
O00T O 0.71745(9) 0.24572(14) 0.31734(10) 0.0424(8) Uani 1 1 d . . . . .
O00U O 0.78086(10) 0.41626(14) 0.63966(11) 0.0505(9) Uani 1 1 d . . . . .
O00V O 0.52951(9) 0.29911(15) 0.48867(12) 0.0512(9) Uani 1 1 d . . . . .
O00W O 0.70962(10) 0.36115(14) 0.65738(12) 0.0528(10) Uani 1 1 d . . . . .
C00X C 0.67101(11) 0.47787(16) 0.43631(13) 0.0252(9) Uani 1 1 d . . . . .
C00Y C 0.66373(11) 0.06791(16) 0.55636(13) 0.0235(9) Uani 1 1 d . . . . .
N1 N 0.37157(11) 0.36947(15) 0.52055(14) 0.0425(10) Uani 1 1 d . . . . .
C010 C 0.57575(10) 0.44070(17) 0.44483(13) 0.0257(9) Uani 1 1 d . . . . .
C011 C 0.55654(11) 0.44550(18) 0.50798(13) 0.0279(9) Uani 1 1 d . . . . .
H01A H 0.531196 0.450441 0.509194 0.034 Uiso 1 1 calc R U . . .
H01B H 0.562649 0.404635 0.510697 0.034 Uiso 1 1 calc R U . . .
C012 C 0.71356(11) 0.51594(17) 0.57845(13) 0.0256(9) Uani 1 1 d . . . . .
C013 C 0.69586(11) 0.03442(17) 0.57897(13) 0.0260(9) Uani 1 1 d . . . . .
N014 N 0.48807(10) 0.22542(17) 0.47421(14) 0.0428(10) Uani 1 1 d . . . . .
N015 N 0.86954(11) 0.53170(17) 0.83709(13) 0.0403(9) Uani 1 1 d . . . . .
C016 C 0.57386(10) 0.15564(17) 0.54075(13) 0.0250(9) Uani 1 1 d . . . . .
C017 C 0.72283(11) 0.14804(17) 0.64697(13) 0.0262(9) Uani 1 1 d . . . . .
C018 C 0.70451(11) 0.51011(16) 0.44351(13) 0.0260(9) Uani 1 1 d . . . . .
C019 C 0.72429(11) 0.49097(16) 0.54817(13) 0.0234(9) Uani 1 1 d . . . . .
C01A C 0.73105(11) 0.09040(17) 0.64600(13) 0.0272(9) Uani 1 1 d . . . . .
C01B C 0.73567(10) 0.52593(17) 0.52222(13) 0.0245(9) Uani 1 1 d . . . . .
N01C N 0.65796(13) 0.37978(17) 0.67186(15) 0.0498(11) Uani 1 1 d . . . . .
C01D C 0.74035(11) 0.50271(17) 0.48362(13) 0.0273(9) Uani 1 1 d . . . . .
H01C H 0.746722 0.461997 0.487946 0.033 Uiso 1 1 calc R U . . .
H01D H 0.761946 0.522249 0.480256 0.033 Uiso 1 1 calc R U . . .
C01E C 0.57791(11) 0.46769(17) 0.40955(13) 0.0265(9) Uani 1 1 d . . . . .
C01F C 0.55558(11) 0.17375(17) 0.56669(14) 0.0278(9) Uani 1 1 d . . . . .
C01G C 0.53335(11) 0.07711(18) 0.56904(14) 0.0315(10) Uani 1 1 d . . . . .
C01H C 0.71607(11) 0.16960(17) 0.68163(13) 0.0258(9) Uani 1 1 d . . . . .
C01I C 0.63918(12) 0.48464(17) 0.39856(14) 0.0295(10) Uani 1 1 d . . . . .
C01J C 0.55476(11) 0.46661(17) 0.46552(13) 0.0279(9) Uani 1 1 d . . . . .
C01K C 0.58628(11) 0.47685(17) 0.54432(14) 0.0283(9) Uani 1 1 d . . . . .
C01L C 0.53567(11) 0.13438(17) 0.58009(14) 0.0285(9) Uani 1 1 d . . . . .
H01L H 0.523119 0.146862 0.597442 0.034 Uiso 1 1 calc R U . . .
C01M C 0.60450(11) 0.44700(18) 0.38929(14) 0.0294(9) Uani 1 1 d . . . . .
H01E H 0.613285 0.408344 0.399575 0.035 Uiso 1 1 calc R U . . .
H01F H 0.590004 0.444863 0.358362 0.035 Uiso 1 1 calc R U . . .
C01N C 0.73667(11) 0.05715(19) 0.68166(14) 0.0310(10) Uani 1 1 d . . . . .
H01N H 0.742578 0.018223 0.681086 0.037 Uiso 1 1 calc R U . . .
C01O C 0.69533(11) 0.48200(16) 0.60316(13) 0.0245(9) Uani 1 1 d . . . . .
H01G H 0.698219 0.441161 0.598888 0.029 Uiso 1 1 calc R U . . .
H01H H 0.708960 0.490189 0.633619 0.029 Uiso 1 1 calc R U . . .
C01P C 0.55996(11) 0.23341(17) 0.58471(14) 0.0300(10) Uani 1 1 d . . . . .
H01I H 0.566108 0.259954 0.566135 0.036 Uiso 1 1 calc R U . . .
H01J H 0.535651 0.245665 0.586125 0.036 Uiso 1 1 calc R U . . .
C01Q C 0.73321(11) 0.06227(17) 0.60778(13) 0.0265(9) Uani 1 1 d . . . . .
H01K H 0.753584 0.033235 0.617308 0.032 Uiso 1 1 calc R U . . .
H01M H 0.740485 0.090897 0.591397 0.032 Uiso 1 1 calc R U . . .
C01R C 0.57318(10) 0.09858(17) 0.53018(13) 0.0266(9) Uani 1 1 d . . . . .
C01S C 0.72272(12) 0.13534(18) 0.71645(14) 0.0310(10) Uani 1 1 d . . . . .
H01S H 0.719529 0.150766 0.740245 0.037 Uiso 1 1 calc R U . . .
C01T C 0.69285(11) -0.02370(17) 0.57593(14) 0.0296(10) Uani 1 1 d . . . . .
H01T H 0.714782 -0.045745 0.591476 0.035 Uiso 1 1 calc R U . . .
C01U C 0.62523(11) 0.46307(16) 0.55862(13) 0.0247(9) Uani 1 1 d . . . . .
C01V C 0.55317(11) 0.06006(18) 0.54463(14) 0.0304(10) Uani 1 1 d . . . . .
H01V H 0.553092 0.021213 0.537619 0.036 Uiso 1 1 calc R U . . .
C01W C 0.74077(11) 0.58342(17) 0.53099(14) 0.0300(10) Uani 1 1 d . . . . .
H01W H 0.749079 0.606408 0.513699 0.036 Uiso 1 1 calc R U . . .
C01X C 0.65306(11) 0.49564(16) 0.58972(13) 0.0251(9) Uani 1 1 d . . . . .
C01Y C 0.62805(12) -0.01780(17) 0.52861(15) 0.0310(10) Uani 1 1 d . . . . .
H01Y H 0.604754 -0.035545 0.511180 0.037 Uiso 1 1 calc R U . . .
C01Z C 0.63014(11) 0.23826(16) 0.63392(14) 0.0264(9) Uani 1 1 d . . . . .
C020 C 0.53278(12) 0.54057(18) 0.41151(14) 0.0317(10) Uani 1 1 d . . . . .
C021 C 0.62933(11) 0.04135(17) 0.53032(13) 0.0255(9) Uani 1 1 d . . . . .
C022 C 0.59140(12) 0.23423(17) 0.62813(14) 0.0300(10) Uani 1 1 d . . . . .
C023 C 0.59472(11) 0.07670(17) 0.50477(13) 0.0271(9) Uani 1 1 d . . . . .
H02A H 0.603121 0.109235 0.492553 0.033 Uiso 1 1 calc R U . . .
H02B H 0.577154 0.053608 0.481112 0.033 Uiso 1 1 calc R U . . .
C024 C 0.64876(13) 0.22358(18) 0.70910(15) 0.0348(10) Uani 1 1 d . . . . .
H024 H 0.668357 0.219844 0.736554 0.042 Uiso 1 1 calc R U . . .
C025 C 0.71971(12) 0.57376(17) 0.58610(14) 0.0315(10) Uani 1 1 d . . . . .
H025 H 0.713593 0.590085 0.607775 0.038 Uiso 1 1 calc R U . . .
C026 C 0.55631(12) 0.51597(18) 0.39344(14) 0.0317(10) Uani 1 1 d . . . . .
H026 H 0.557486 0.533140 0.369120 0.038 Uiso 1 1 calc R U . . .
C027 C 0.67214(13) 0.55853(19) 0.37604(15) 0.0355(11) Uani 1 1 d . . . . .
C028 C 0.73396(12) 0.07881(19) 0.71767(14) 0.0335(10) Uani 1 1 d . . . . .
C029 C 0.65914(12) -0.05166(17) 0.55114(15) 0.0328(10) Uani 1 1 d . . . . .
C02A C 0.70123(11) 0.22953(17) 0.68147(14) 0.0283(9) Uani 1 1 d . . . . .
H02C H 0.716547 0.247803 0.708774 0.034 Uiso 1 1 calc R U . . .
H02D H 0.704865 0.251545 0.658956 0.034 Uiso 1 1 calc R U . . .
N02B N 0.64624(12) 0.36591(18) 0.30778(14) 0.0492(11) Uani 1 1 d . . . . .
C02C C 0.65917(12) 0.23142(17) 0.67441(14) 0.0298(10) Uani 1 1 d . . . . .
C02D C 0.58318(13) 0.22653(18) 0.66359(15) 0.0350(11) Uani 1 1 d . . . . .
H02E H 0.557070 0.224831 0.659666 0.042 Uiso 1 1 calc R U . . .
C02E C 0.50929(13) 0.0367(2) 0.58349(15) 0.0389(11) Uani 1 1 d . . . . .
C02F C 0.70379(12) 0.54958(17) 0.41327(14) 0.0315(10) Uani 1 1 d . . . . .
H02F H 0.726101 0.571469 0.418418 0.038 Uiso 1 1 calc R U . . .
C02G C 0.73432(12) 0.60884(18) 0.56372(14) 0.0312(10) Uani 1 1 d . . . . .
C02H C 0.64124(12) 0.54133(18) 0.60706(14) 0.0321(10) Uani 1 1 d . . . . .
H02H H 0.660005 0.563015 0.628488 0.039 Uiso 1 1 calc R U . . .
C02I C 0.53367(11) 0.51535(18) 0.44821(14) 0.0301(10) Uani 1 1 d . . . . .
H02I H 0.519241 0.532035 0.462204 0.036 Uiso 1 1 calc R U . . .
C02J C 0.60274(13) 0.5564(2) 0.59404(15) 0.0372(11) Uani 1 1 d . . . . .
C02K C 0.61069(13) 0.22117(19) 0.70431(16) 0.0371(11) Uani 1 1 d . . . . .
C02L C 0.57599(12) 0.52325(19) 0.56248(14) 0.0346(10) Uani 1 1 d . . . . .
H02L H 0.549686 0.532757 0.553015 0.042 Uiso 1 1 calc R U . . .
C02M C 0.74626(13) 0.0433(2) 0.75803(14) 0.0392(11) Uani 1 1 d . . . . .
C02N C 0.63982(12) 0.52527(19) 0.36939(14) 0.0345(10) Uani 1 1 d . . . . .
H02N H 0.617606 0.530480 0.344248 0.041 Uiso 1 1 calc R U . . .
C02O C 0.65733(13) -0.11671(18) 0.54820(18) 0.0418(12) Uani 1 1 d . . . . .
C02P C 0.50734(13) 0.5911(2) 0.39025(15) 0.0395(11) Uani 1 1 d . . . . .
C02Q C 0.51165(15) -0.0242(2) 0.57071(17) 0.0473(13) Uani 1 1 d . . . . .
H02G H 0.495980 -0.048266 0.580667 0.071 Uiso 1 1 calc R U . . .
H02J H 0.538287 -0.037012 0.583319 0.071 Uiso 1 1 calc R U . . .
H02K H 0.502205 -0.026733 0.539915 0.071 Uiso 1 1 calc R U . . .
C02R C 0.51791(14) 0.2529(2) 0.47257(18) 0.0478(13) Uani 1 1 d . . . . .
H02R H 0.531312 0.235316 0.457762 0.057 Uiso 1 1 calc R U . . .
N02S N 0.69863(15) 0.2037(2) 0.25456(16) 0.0675(14) Uani 1 1 d . . . . .
C02T C 0.74401(14) 0.67111(19) 0.57566(17) 0.0462(10) Uani 1 1 d D U . . .
N02U N 0.86300(14) 0.4664(2) 0.58546(18) 0.0373(14) Uani 0.741(7) 1 d D . P A 1
C02V C 0.71042(15) 0.2034(2) 0.29563(18) 0.0501(13) Uani 1 1 d . . . . .
H02V H 0.713704 0.167838 0.309387 0.060 Uiso 1 1 calc R U . . .
C02W C 0.67553(15) 0.36999(19) 0.64641(17) 0.0430(12) Uani 1 1 d . . . . .
H02W H 0.660270 0.369821 0.616977 0.052 Uiso 1 1 calc R U . . .
C2 C 0.36961(15) 0.4274(2) 0.50669(17) 0.0483(13) Uani 1 1 d . . . . .
H2A H 0.342814 0.439343 0.493690 0.073 Uiso 1 1 calc R U . . .
H2B H 0.381196 0.430468 0.486011 0.073 Uiso 1 1 calc R U . . .
H2C H 0.383488 0.451664 0.530962 0.073 Uiso 1 1 calc R U . . .
C02Y C 0.86741(14) 0.5856(2) 0.85491(18) 0.0481(13) Uani 1 1 d . . . . .
H02M H 0.841616 0.591171 0.854043 0.072 Uiso 1 1 calc R U . . .
H02O H 0.873110 0.615535 0.838649 0.072 Uiso 1 1 calc R U . . .
H02P H 0.886029 0.587038 0.884245 0.072 Uiso 1 1 calc R U . . .
C02Z C 0.59870(15) 0.2133(2) 0.74114(17) 0.0487(13) Uani 1 1 d . . . . .
C030 C 0.58968(16) 0.6059(2) 0.61440(18) 0.0543(12) Uani 1 1 d D U . . .
O3 O 0.39008(18) 0.27907(19) 0.5179(2) 0.116(2) Uani 1 1 d . . . . .
C032 C 0.67320(15) 0.6028(2) 0.34421(17) 0.0454(12) Uani 1 1 d . . . . .
C033 C 0.46737(13) 0.0561(2) 0.56292(18) 0.0533(14) Uani 1 1 d . . . . .
H03A H 0.459014 0.056266 0.532173 0.080 Uiso 1 1 calc R U . . .
H03B H 0.465106 0.094299 0.572664 0.080 Uiso 1 1 calc R U . . .
H03C H 0.451294 0.030094 0.570805 0.080 Uiso 1 1 calc R U . . .
C034 C 0.46663(15) 0.2465(2) 0.4972(2) 0.0562(15) Uani 1 1 d . . . . .
H12 H 0.471384 0.222551 0.521981 0.084 Uiso 1 1 calc R U . . .
H H 0.439296 0.245911 0.479035 0.084 Uiso 1 1 calc R U . . .
HA H 0.474565 0.285328 0.506404 0.084 Uiso 1 1 calc R U . . .
C035 C 0.52241(17) 0.0387(2) 0.63190(17) 0.0581(15) Uani 1 1 d . . . . .
H03D H 0.505907 0.014228 0.640337 0.087 Uiso 1 1 calc R U . . .
H03E H 0.520757 0.077599 0.640764 0.087 Uiso 1 1 calc R U . . .
H03F H 0.548908 0.025484 0.645339 0.087 Uiso 1 1 calc R U . . .
C036 C 0.78991(15) 0.0373(3) 0.77614(17) 0.0572(15) Uani 1 1 d . . . . .
H03G H 0.797797 0.022387 0.754360 0.086 Uiso 1 1 calc R U . . .
H03H H 0.798123 0.011355 0.800223 0.086 Uiso 1 1 calc R U . . .
H03I H 0.801689 0.074424 0.785413 0.086 Uiso 1 1 calc R U . . .
C037 C 0.66540(16) 0.3239(3) 0.33280(19) 0.0591(15) Uani 1 1 d . . . . .
H037 H 0.654695 0.287112 0.326496 0.071 Uiso 1 1 calc R U . . .
C038 C 0.48608(17) 0.6137(2) 0.41662(18) 0.0597(16) Uani 1 1 d . . . . .
H03J H 0.470109 0.645937 0.402063 0.090 Uiso 1 1 calc R U . . .
H03K H 0.504667 0.625906 0.444283 0.090 Uiso 1 1 calc R U . . .
H03L H 0.469894 0.583827 0.420337 0.090 Uiso 1 1 calc R U . . .
N039 N 0.83540(14) 0.4736(2) 0.67330(19) 0.0744(16) Uani 1 1 d . . . . .
C03A C 0.86521(18) 0.4823(2) 0.8591(2) 0.0618(16) Uani 1 1 d . . . . .
H16 H 0.884859 0.482405 0.887904 0.093 Uiso 1 1 calc R U . . .
HB H 0.868000 0.448324 0.844317 0.093 Uiso 1 1 calc R U . . .
HC H 0.839832 0.482565 0.859976 0.093 Uiso 1 1 calc R U . . .
C1 C 0.35685(18) 0.3576(3) 0.5524(2) 0.0662(17) Uani 1 1 d . . . . .
H1A H 0.369955 0.381478 0.577137 0.099 Uiso 1 1 calc R U . . .
H1B H 0.361265 0.317707 0.560613 0.099 Uiso 1 1 calc R U . . .
H1C H 0.329355 0.365487 0.541024 0.099 Uiso 1 1 calc R U . . .
C03C C 0.57291(18) 0.1601(3) 0.73348(19) 0.0695(18) Uani 1 1 d . . . . .
H03M H 0.551711 0.162847 0.705734 0.104 Uiso 1 1 calc R U . . .
H03N H 0.562710 0.157707 0.755393 0.104 Uiso 1 1 calc R U . . .
H03O H 0.588022 0.126205 0.734465 0.104 Uiso 1 1 calc R U . . .
C03D C 0.47729(14) 0.5722(2) 0.34712(18) 0.0566(15) Uani 1 1 d . . . . .
H03P H 0.461321 0.542297 0.351317 0.085 Uiso 1 1 calc R U . . .
H03Q H 0.490254 0.557692 0.329667 0.085 Uiso 1 1 calc R U . . .
H03R H 0.461208 0.604446 0.332961 0.085 Uiso 1 1 calc R U . . .
C03E C 0.73449(19) 0.0705(3) 0.79151(18) 0.0673(18) Uani 1 1 d . . . . .
H03S H 0.750452 0.103764 0.803390 0.101 Uiso 1 1 calc R U . . .
H03T H 0.737917 0.043110 0.814029 0.101 Uiso 1 1 calc R U . . .
H03U H 0.707587 0.081905 0.778448 0.101 Uiso 1 1 calc R U . . .
O03F O 0.87579(19) 0.4803(3) 0.78414(18) 0.127(2) Uani 1 1 d . . . . .
C03G C 0.72907(19) -0.0163(2) 0.74894(19) 0.0667(17) Uani 1 1 d . . . . .
H03V H 0.701248 -0.013960 0.739691 0.100 Uiso 1 1 calc R U . . .
H03W H 0.739741 -0.039252 0.774629 0.100 Uiso 1 1 calc R U . . .
H03X H 0.735233 -0.033839 0.726689 0.100 Uiso 1 1 calc R U . . .
C03H C 0.79924(18) 0.4641(3) 0.6457(2) 0.0696(17) Uani 1 1 d . . . . .
H03Y H 0.785841 0.495312 0.629079 0.084 Uiso 1 1 calc R U . . .
C03I C 0.57527(19) 0.2653(3) 0.7439(2) 0.0739(19) Uani 1 1 d . . . . .
H03 H 0.589814 0.299848 0.744909 0.111 Uiso 1 1 calc R U . . .
HD H 0.570133 0.262725 0.769514 0.111 Uiso 1 1 calc R U . . .
HE H 0.551023 0.266364 0.719117 0.111 Uiso 1 1 calc R U . . .
C03J C 0.53100(18) 0.6391(2) 0.3835(2) 0.073(2) Uani 1 1 d . . . . .
H1 H 0.513947 0.669271 0.367202 0.110 Uiso 1 1 calc R U . . .
HF H 0.545937 0.624836 0.368124 0.110 Uiso 1 1 calc R U . . .
HG H 0.548347 0.653924 0.410947 0.110 Uiso 1 1 calc R U . . .
C03K C 0.6782(2) 0.3774(3) 0.7165(2) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.668573 0.345864 0.727813 0.114 Uiso 1 1 calc R U . . .
HH H 0.674514 0.412912 0.729020 0.114 Uiso 1 1 calc R U . . .
HI H 0.705527 0.371919 0.723300 0.114 Uiso 1 1 calc R U . . .
C03L C 0.47904(17) 0.1686(3) 0.4569(2) 0.0736(19) Uani 1 1 d . . . . .
H13 H 0.495659 0.158769 0.442361 0.110 Uiso 1 1 calc R U . . .
HJ H 0.452268 0.167076 0.436911 0.110 Uiso 1 1 calc R U . . .
HK H 0.483121 0.141639 0.479868 0.110 Uiso 1 1 calc R U . . .
C03N C 0.63320(19) 0.2052(3) 0.78323(19) 0.080(2) Uani 1 1 d . . . . .
H2 H 0.646789 0.170468 0.782063 0.120 Uiso 1 1 calc R U . . .
HL H 0.624316 0.202324 0.806185 0.120 Uiso 1 1 calc R U . . .
HM H 0.650495 0.237562 0.788287 0.120 Uiso 1 1 calc R U . . .
C03O C 0.66194(18) 0.4211(3) 0.3122(2) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.664537 0.437105 0.339423 0.119 Uiso 1 1 d R U . . .
HN H 0.644987 0.445135 0.289323 0.119 Uiso 1 1 d R U . . .
HO H 0.687137 0.419235 0.310923 0.119 Uiso 1 1 d R U . . .
C03P C 0.70586(17) 0.5873(3) 0.3296(2) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.729975 0.583308 0.354335 0.120 Uiso 1 1 calc R U . . .
HP H 0.708398 0.617318 0.311317 0.120 Uiso 1 1 calc R U . . .
HQ H 0.699701 0.551574 0.313977 0.120 Uiso 1 1 calc R U . . .
C03Q C 0.84069(17) 0.4234(3) 0.5866(2) 0.0365(16) Uani 0.741(7) 1 d D . P A 1
H5 H 0.852619 0.390220 0.601463 0.044 Uiso 0.741(7) 1 calc R U P A 1
C03R C 0.68576(19) -0.1384(2) 0.5303(3) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.679745 -0.121719 0.502419 0.118 Uiso 1 1 calc R U . . .
HR H 0.683927 -0.179701 0.527746 0.118 Uiso 1 1 calc R U . . .
HS H 0.711781 -0.127787 0.549265 0.118 Uiso 1 1 calc R U . . .
C03S C 0.8462(2) 0.5160(4) 0.5606(3) 0.054(2) Uani 0.741(7) 1 d D . P A 1
H7 H 0.844944 0.510743 0.531932 0.082 Uiso 0.741(7) 1 d R U P A 1
HT H 0.861844 0.549173 0.573422 0.082 Uiso 0.741(7) 1 d R U P A 1
HU H 0.820294 0.521523 0.559482 0.082 Uiso 0.741(7) 1 d R U P A 1
C4 C 0.38668(19) 0.3291(3) 0.5060(2) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.395653 0.338873 0.484818 0.092 Uiso 1 1 calc R U . . .
C03U C 0.61812(17) -0.1381(2) 0.5188(3) 0.099(3) Uani 1 1 d . . . . .
H8 H 0.598991 -0.126012 0.529493 0.148 Uiso 1 1 calc R U . . .
HV H 0.618497 -0.179459 0.517614 0.148 Uiso 1 1 calc R U . . .
HW H 0.611601 -0.122553 0.490528 0.148 Uiso 1 1 calc R U . . .
C03W C 0.63734(18) 0.6045(3) 0.3044(2) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.633105 0.567322 0.290693 0.121 Uiso 1 1 calc R U . . .
HX H 0.640081 0.633009 0.285204 0.121 Uiso 1 1 calc R U . . .
HY H 0.615499 0.614100 0.311319 0.121 Uiso 1 1 calc R U . . .
C03Y C 0.61669(18) 0.3885(3) 0.6550(3) 0.092(3) Uani 1 1 d . . . . .
H15 H 0.606536 0.388846 0.624099 0.139 Uiso 1 1 calc R U . . .
HZ H 0.611096 0.424679 0.665130 0.139 Uiso 1 1 calc R U . . .
H17 H 0.604702 0.357760 0.664414 0.139 Uiso 1 1 calc R U . . .
C03Z C 0.6922(3) 0.2554(3) 0.2316(2) 0.096(2) Uani 1 1 d . . . . .
H10 H 0.665019 0.265342 0.221207 0.144 Uiso 1 1 calc R U . . .
H19 H 0.699644 0.251024 0.207705 0.144 Uiso 1 1 calc R U . . .
H20 H 0.707460 0.285529 0.250193 0.144 Uiso 1 1 calc R U . . .
C040 C 0.87349(19) 0.5254(4) 0.8012(2) 0.082(2) Uani 1 1 d . . . . .
H040 H 0.874712 0.559071 0.786744 0.098 Uiso 1 1 calc R U . . .
C041 C 0.6677(3) -0.1419(3) 0.5924(3) 0.101(3) Uani 1 1 d . . . . .
H04A H 0.693511 -0.129770 0.611019 0.151 Uiso 1 1 calc R U . . .
H04B H 0.666932 -0.183301 0.590547 0.151 Uiso 1 1 calc R U . . .
H04C H 0.649362 -0.128861 0.603836 0.151 Uiso 1 1 calc R U . . .
C044 C 0.6097(2) 0.3584(4) 0.2725(3) 0.128(4) Uani 1 1 d . . . . .
H04D H 0.602326 0.318438 0.270245 0.192 Uiso 1 1 calc R U . . .
H04E H 0.611905 0.370362 0.246361 0.192 Uiso 1 1 calc R U . . .
H04F H 0.590208 0.381264 0.276973 0.192 Uiso 1 1 calc R U . . .
C045 C 0.90419(19) 0.4623(3) 0.6067(3) 0.057(2) Uani 0.741(7) 1 d D . P A 1
H04G H 0.911044 0.425994 0.621504 0.086 Uiso 0.741(7) 1 calc R U P A 1
H04H H 0.913717 0.493209 0.627180 0.086 Uiso 0.741(7) 1 calc R U P A 1
H04I H 0.915692 0.465004 0.585970 0.086 Uiso 0.741(7) 1 calc R U P A 1
C10 C 0.5483(4) 0.6229(9) 0.5893(6) 0.0553(17) Uani 0.381(15) 1 d D U P B 1
H10A H 0.544337 0.629900 0.559910 0.083 Uiso 0.381(15) 1 calc R U P B 1
H10B H 0.542590 0.657419 0.601443 0.083 Uiso 0.381(15) 1 calc R U P B 1
H10C H 0.531334 0.592440 0.590490 0.083 Uiso 0.381(15) 1 calc R U P B 1
C048 C 0.8572(2) 0.4261(3) 0.6970(2) 0.108(3) Uani 1 1 d . . . . .
H04J H 0.864269 0.432539 0.727142 0.162 Uiso 1 1 calc R U . . .
H04K H 0.880443 0.421763 0.691506 0.162 Uiso 1 1 calc R U . . .
H04L H 0.841785 0.391602 0.688274 0.162 Uiso 1 1 calc R U . . .
C049 C 0.6844(3) 0.6604(3) 0.3651(2) 0.104(3) Uani 1 1 d . . . . .
H04M H 0.663808 0.674734 0.372655 0.156 Uiso 1 1 calc R U . . .
H04N H 0.688649 0.686711 0.345488 0.156 Uiso 1 1 calc R U . . .
H04O H 0.707902 0.656796 0.390622 0.156 Uiso 1 1 calc R U . . .
C04A C 0.8517(2) 0.5299(3) 0.6802(3) 0.107(3) Uani 1 1 d . . . . .
H04P H 0.832779 0.556745 0.661942 0.160 Uiso 1 1 calc R U . . .
H04Q H 0.874386 0.530353 0.673478 0.160 Uiso 1 1 calc R U . . .
H04R H 0.858923 0.540546 0.709761 0.160 Uiso 1 1 calc R U . . .
C7 C 0.7089(4) 0.7000(5) 0.5783(5) 0.0474(14) Uani 0.452(12) 1 d D U P C 1
H7A H 0.687287 0.697432 0.550915 0.071 Uiso 0.452(12) 1 calc R U P C 1
H7B H 0.714785 0.739901 0.585874 0.071 Uiso 0.452(12) 1 calc R U P C 1
H7C H 0.702368 0.681275 0.599845 0.071 Uiso 0.452(12) 1 calc R U P C 1
C04D C 0.6874(3) 0.1509(4) 0.2297(3) 0.129(4) Uani 1 1 d . . . . .
H04S H 0.703677 0.145270 0.214094 0.194 Uiso 1 1 calc R U . . .
H04T H 0.660619 0.153582 0.209838 0.194 Uiso 1 1 calc R U . . .
H04U H 0.690422 0.118892 0.248798 0.194 Uiso 1 1 calc R U . . .
C6 C 0.7574(4) 0.7023(5) 0.5458(4) 0.0474(14) Uani 0.452(12) 1 d D U P C 1
H6A H 0.781482 0.685887 0.547326 0.071 Uiso 0.452(12) 1 calc R U P C 1
H6B H 0.761273 0.742279 0.553854 0.071 Uiso 0.452(12) 1 calc R U P C 1
H6C H 0.738011 0.698985 0.516971 0.071 Uiso 0.452(12) 1 calc R U P C 1
C8 C 0.7779(4) 0.6732(5) 0.6210(4) 0.0484(16) Uani 0.452(12) 1 d D U P C 1
H8A H 0.768851 0.658727 0.642007 0.073 Uiso 0.452(12) 1 calc R U P C 1
H8B H 0.786562 0.712301 0.627874 0.073 Uiso 0.452(12) 1 calc R U P C 1
H8C H 0.799121 0.649784 0.621052 0.073 Uiso 0.452(12) 1 calc R U P C 1
C9 C 0.6147(5) 0.6579(6) 0.6130(6) 0.0552(16) Uani 0.381(15) 1 d D U P B 1
H9A H 0.641602 0.646657 0.623771 0.083 Uiso 0.381(15) 1 calc R U P B 1
H9B H 0.611448 0.688400 0.630497 0.083 Uiso 0.381(15) 1 calc R U P B 1
H9C H 0.606512 0.671069 0.583821 0.083 Uiso 0.381(15) 1 calc R U P B 1
C11 C 0.5984(6) 0.5919(7) 0.6594(4) 0.0550(16) Uani 0.381(15) 1 d D U P B 1
H11A H 0.585508 0.556616 0.660864 0.082 Uiso 0.381(15) 1 calc R U P B 1
H11B H 0.589282 0.622546 0.672175 0.082 Uiso 0.381(15) 1 calc R U P B 1
H11C H 0.626047 0.587462 0.674731 0.082 Uiso 0.381(15) 1 calc R U P B 1
N3 N 0.9051(3) 0.2701(4) 0.6126(3) 0.1431(17) Uani 1 1 d D U . . .
C12 C 0.9170(3) 0.2838(5) 0.6557(4) 0.1455(17) Uani 1 1 d . U . . .
H12A H 0.919228 0.259105 0.678270 0.175 Uiso 1 1 calc R U . . .
O1 O 0.9244(2) 0.3394(3) 0.6578(3) 0.1572(19) Uani 1 1 d . U . . .
C19 C 0.8992(3) 0.3003(4) 0.5756(3) 0.140(2) Uani 1 1 d D U . . .
H19A H 0.871995 0.309437 0.561096 0.211 Uiso 1 1 calc R U . . .
H19B H 0.907370 0.277289 0.557121 0.211 Uiso 1 1 calc R U . . .
H19C H 0.914126 0.335372 0.582832 0.211 Uiso 1 1 calc R U . . .
C3 C 0.8901(3) 0.2128(4) 0.6019(4) 0.144(2) Uani 1 1 d D U . . .
H3A H 0.897699 0.190073 0.627637 0.216 Uiso 1 1 calc R U . . .
H3B H 0.900380 0.195697 0.582710 0.216 Uiso 1 1 calc R U . . .
H3C H 0.862132 0.214148 0.588033 0.216 Uiso 1 1 calc R U . . .
N2 N 0.4957(3) 0.6765(6) 0.6635(4) 0.186(2) Uani 1 1 d D U . . .
C15 C 0.4813(4) 0.6802(8) 0.6235(5) 0.188(2) Uani 1 1 d . U . . .
H15A H 0.468514 0.653421 0.602053 0.225 Uiso 1 1 calc R U . . .
C13 C 0.4909(4) 0.6220(6) 0.6777(4) 0.188(3) Uani 1 1 d D U . . .
H13A H 0.469551 0.622600 0.686707 0.282 Uiso 1 1 calc R U . . .
H13B H 0.514353 0.610866 0.701464 0.282 Uiso 1 1 calc R U . . .
H13C H 0.485451 0.594742 0.654629 0.282 Uiso 1 1 calc R U . . .
O12 O 0.4918(3) 0.7451(5) 0.6217(3) 0.193(2) Uani 1 1 d . U . . .
C14 C 0.5158(4) 0.7132(6) 0.6982(4) 0.190(3) Uani 1 1 d D U . . .
H14A H 0.543409 0.707194 0.707453 0.285 Uiso 1 1 calc R U . . .
H14B H 0.508205 0.704935 0.721600 0.285 Uiso 1 1 calc R U . . .
H14C H 0.509660 0.752619 0.689397 0.285 Uiso 1 1 calc R U . . .
N4 N 0.4241(3) 0.1837(4) 0.6230(4) 0.171(2) Uani 1 1 d D U . . .
O2 O 0.4189(2) 0.0952(3) 0.6520(3) 0.172(2) Uani 1 1 d . U . . .
C18 C 0.4358(4) 0.1406(6) 0.6481(5) 0.171(2) Uani 1 1 d . U . . .
H18 H 0.461744 0.143113 0.667291 0.205 Uiso 1 1 calc R U . . .
C17 C 0.3837(3) 0.1909(5) 0.5996(4) 0.173(2) Uani 1 1 d D U . . .
H17A H 0.370210 0.157246 0.603016 0.259 Uiso 1 1 calc R U . . .
H17B H 0.378438 0.196255 0.569684 0.259 Uiso 1 1 calc R U . . .
H17C H 0.374981 0.224107 0.610258 0.259 Uiso 1 1 calc R U . . .
C16 C 0.4475(4) 0.2146(5) 0.6066(4) 0.175(2) Uani 1 1 d D U . . .
H16A H 0.474257 0.202900 0.621297 0.262 Uiso 1 1 calc R U . . .
H16B H 0.445313 0.255171 0.611072 0.262 Uiso 1 1 calc R U . . .
H16C H 0.439092 0.207046 0.576394 0.262 Uiso 1 1 calc R U . . .
C5 C 0.8169(5) 0.4697(7) 0.5943(6) 0.053(5) Uani 0.259(7) 1 d D . P A 2
H03Z H 0.806617 0.475805 0.614873 0.064 Uiso 0.259(7) 1 calc R U P A 2
N02V N 0.8422(5) 0.5074(7) 0.5911(6) 0.065(6) Uani 0.259(7) 1 d D . P A 2
C03T C 0.8596(13) 0.4964(16) 0.5614(13) 0.104(14) Uani 0.259(7) 1 d D . P A 2
H11 H 0.860804 0.455560 0.557504 0.157 Uiso 0.259(7) 1 calc R U P A 2
H21 H 0.885520 0.512184 0.572360 0.157 Uiso 0.259(7) 1 calc R U P A 2
H22 H 0.844271 0.514177 0.534303 0.157 Uiso 0.259(7) 1 calc R U P A 2
C0 C 0.8495(10) 0.5632(10) 0.6093(12) 0.118(13) Uani 0.259(7) 1 d D . P A 2
H0A H 0.835159 0.568051 0.627224 0.177 Uiso 0.259(7) 1 d R U P A 2
H0B H 0.841309 0.591741 0.586954 0.177 Uiso 0.259(7) 1 d R U P A 2
H0C H 0.876879 0.567441 0.626454 0.177 Uiso 0.259(7) 1 d R U P A 2
C6A C 0.7879(3) 0.6744(6) 0.5992(8) 0.125(7) Uani 0.548(12) 1 d D . P C 2
H6AA H 0.797357 0.639546 0.615335 0.188 Uiso 0.548(12) 1 calc R U P C 2
H6AB H 0.794646 0.706784 0.618463 0.188 Uiso 0.548(12) 1 calc R U P C 2
H6AC H 0.799608 0.678923 0.578706 0.188 Uiso 0.548(12) 1 calc R U P C 2
C8A C 0.7272(6) 0.6953(5) 0.6054(6) 0.086(5) Uani 0.548(12) 1 d D . P C 2
H8AA H 0.699784 0.687215 0.594317 0.128 Uiso 0.548(12) 1 calc R U P C 2
H8AB H 0.731257 0.736312 0.607649 0.128 Uiso 0.548(12) 1 calc R U P C 2
H8AC H 0.739875 0.678046 0.633293 0.128 Uiso 0.548(12) 1 calc R U P C 2
C7A C 0.7304(6) 0.7082(4) 0.5359(4) 0.080(4) Uani 0.548(12) 1 d D . P C 2
H7AA H 0.742501 0.695359 0.517135 0.120 Uiso 0.548(12) 1 calc R U P C 2
H7AB H 0.737588 0.747658 0.543955 0.120 Uiso 0.548(12) 1 calc R U P C 2
H7AC H 0.702598 0.705420 0.521267 0.120 Uiso 0.548(12) 1 calc R U P C 2
C10A C 0.5595(4) 0.6415(5) 0.5810(4) 0.072(3) Uani 0.619(15) 1 d D . P B 2
H10D H 0.568998 0.653096 0.559685 0.108 Uiso 0.619(15) 1 calc R U P B 2
H10E H 0.554060 0.675088 0.594276 0.108 Uiso 0.619(15) 1 calc R U P B 2
H10F H 0.536119 0.619215 0.567649 0.108 Uiso 0.619(15) 1 calc R U P B 2
C9A C 0.6221(3) 0.6433(7) 0.6410(7) 0.114(6) Uani 0.619(15) 1 d D . P B 2
H9AA H 0.638827 0.622493 0.666079 0.170 Uiso 0.619(15) 1 calc R U P B 2
H9AB H 0.611830 0.676718 0.649782 0.170 Uiso 0.619(15) 1 calc R U P B 2
H9AC H 0.636694 0.655245 0.624654 0.170 Uiso 0.619(15) 1 calc R U P B 2
C11A C 0.5718(6) 0.5803(5) 0.6431(5) 0.097(5) Uani 0.619(15) 1 d D . P B 2
H11D H 0.547108 0.563256 0.625755 0.145 Uiso 0.619(15) 1 calc R U P B 2
H11E H 0.568053 0.610038 0.660819 0.145 Uiso 0.619(15) 1 calc R U P B 2
H11F H 0.588882 0.551220 0.661046 0.145 Uiso 0.619(15) 1 calc R U P B 2
H00P H 0.5790(15) 0.310(2) 0.5067(16) 0.053(15) Uiso 1 1 d . . . . .
H00M H 0.7183(18) 0.325(3) 0.606(2) 0.08(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co1 Cl03 2.4723(12) 7_656 ?
Co1 O00G 2.155(3) . ?
Co1 O00H 2.007(3) . ?
Co1 O00M 2.152(3) . ?
Co1 O00S 2.115(3) . ?
Co1 O00U 2.047(3) . ?
Co2 Cl03 2.4418(11) . ?
Co2 O00A 1.998(3) . ?
Co2 O00J 2.129(3) 7_656 ?
Co2 O00M 2.207(3) 7_656 ?
Co2 O00R 2.145(3) . ?
Co2 O00T 2.025(3) . ?
Al1 Al6 2.8553(15) 7_656 ?
Al1 Al3 2.7772(16) . ?
Al1 O00A 1.912(3) 7_656 ?
Al1 O00B 1.797(3) . ?
Al1 O00C 1.779(3) . ?
Al1 O00E 1.842(3) . ?
Al1 O00J 1.822(3) . ?
Al6 Al6 2.969(2) 7_656 ?
Al6 Al5 2.8528(15) . ?
Al6 O00A 1.825(3) . ?
Al6 O00E 1.899(3) 7_656 ?
Al6 O00H 1.825(3) . ?
Al6 O00K 1.956(3) . ?
Al6 O00K 1.970(3) 7_656 ?
Al6 O00L 1.887(3) . ?
Al3 Al5 2.7779(16) . ?
Al3 O00A 1.895(3) 7_656 ?
Al3 O00B 1.868(3) . ?
Al3 O00D 1.869(3) . ?
Al3 O00H 1.901(3) . ?
Al3 O00K 2.215(3) 7_656 ?
Al3 O00M 1.884(3) . ?
Al4 O00D 1.741(3) . ?
Al4 O00I 1.734(3) . ?
Al4 O00N 1.714(3) . ?
Al4 O00P 1.799(3) . ?
Al5 O00D 1.799(3) . ?
Al5 O00F 1.772(3) . ?
Al5 O00G 1.836(3) . ?
Al5 O00H 1.915(3) . ?
Al5 O00L 1.837(3) . ?
Al2 O00B 1.738(3) . ?
Al2 O00O 1.733(3) . ?
Al2 O00P 1.800(3) . ?
Al2 O00Q 1.731(3) . ?
O00C C00Y 1.338(4) . ?
O00F C00X 1.348(5) . ?
O00G C019 1.370(4) . ?
O00I C010 1.355(4) . ?
O00J C017 1.363(5) . ?
O00M H00M 0.71(6) . ?
O00N C01U 1.351(4) . ?
O00O C016 1.363(4) . ?
O00P H00P 0.92(5) . ?
O00Q C01Z 1.342(5) . ?
O00R C037 1.221(6) . ?
O00S C03Q 1.221(6) . ?
O00S C5 1.333(15) . ?
O00T C02V 1.215(6) . ?
O00U C03H 1.304(7) . ?
O00V C02R 1.227(6) . ?
O00W C02W 1.218(6) . ?
C00X C018 1.422(5) . ?
C00X C01I 1.394(6) . ?
C00Y C013 1.406(5) . ?
C00Y C021 1.409(5) . ?
N1 C2 1.443(6) . ?
N1 C1 1.447(6) . ?
N1 C4 1.314(7) . ?
C010 C01E 1.406(6) . ?
C010 C01J 1.407(5) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C01J 1.525(6) . ?
C011 C01K 1.510(6) . ?
C012 C019 1.396(5) . ?
C012 C01O 1.525(5) . ?
C012 C025 1.395(6) . ?
C013 C01Q 1.525(6) . ?
C013 C01T 1.380(5) . ?
N014 C02R 1.330(6) . ?
N014 C034 1.437(6) . ?
N014 C03L 1.456(7) . ?
N015 C02Y 1.433(6) . ?
N015 C03A 1.438(7) . ?
N015 C040 1.316(8) . ?
C016 C01F 1.402(5) . ?
C016 C01R 1.396(6) . ?
C017 C01A 1.402(6) . ?
C017 C01H 1.416(6) . ?
C018 C01D 1.521(6) . ?
C018 C02F 1.393(6) . ?
C019 C01B 1.408(5) . ?
C01A C01N 1.404(6) . ?
C01A C01Q 1.509(6) . ?
C01B C01D 1.516(6) . ?
C01B C01W 1.390(5) . ?
N01C C02W 1.319(6) . ?
N01C C03K 1.425(8) . ?
N01C C03Y 1.459(7) . ?
C01D H01C 0.9900 . ?
C01D H01D 0.9900 . ?
C01E C01M 1.523(5) . ?
C01E C026 1.388(6) . ?
C01F C01L 1.391(5) . ?
C01F C01P 1.525(6) . ?
C01G C01L 1.401(6) . ?
C01G C01V 1.396(6) . ?
C01G C02E 1.539(6) . ?
C01H C01S 1.387(6) . ?
C01H C02A 1.525(6) . ?
C01I C01M 1.519(6) . ?
C01I C02N 1.399(6) . ?
C01J C02I 1.397(6) . ?
C01K C01U 1.404(5) . ?
C01K C02L 1.395(6) . ?
C01L H01L 0.9500 . ?
C01M H01E 0.9900 . ?
C01M H01F 0.9900 . ?
C01N H01N 0.9500 . ?
C01N C028 1.386(6) . ?
C01O H01G 0.9900 . ?
C01O H01H 0.9900 . ?
C01O C01X 1.523(5) . ?
C01P H01I 0.9900 . ?
C01P H01J 0.9900 . ?
C01P C022 1.503(6) . ?
C01Q H01K 0.9900 . ?
C01Q H01M 0.9900 . ?
C01R C01V 1.401(5) . ?
C01R C023 1.511(5) . ?
C01S H01S 0.9500 . ?
C01S C028 1.400(6) . ?
C01T H01T 0.9500 . ?
C01T C029 1.396(6) . ?
C01U C01X 1.403(6) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02G 1.386(6) . ?
C01X C02H 1.394(6) . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.400(5) . ?
C01Y C029 1.385(6) . ?
C01Z C022 1.412(5) . ?
C01Z C02C 1.406(6) . ?
C020 C026 1.406(6) . ?
C020 C02I 1.389(6) . ?
C020 C02P 1.531(6) . ?
C021 C023 1.515(6) . ?
C022 C02D 1.391(6) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C024 H024 0.9500 . ?
C024 C02C 1.416(6) . ?
C024 C02K 1.394(6) . ?
C025 H025 0.9500 . ?
C025 C02G 1.392(6) . ?
C026 H026 0.9500 . ?
C027 C02F 1.387(6) . ?
C027 C02N 1.401(6) . ?
C027 C032 1.531(6) . ?
C028 C02M 1.533(6) . ?
C029 C02O 1.542(6) . ?
C02A H02C 0.9900 . ?
C02A H02D 0.9900 . ?
C02A C02C 1.523(5) . ?
N02B C037 1.328(7) . ?
N02B C03O 1.420(7) . ?
N02B C044 1.453(8) . ?
C02D H02E 0.9500 . ?
C02D C02K 1.387(7) . ?
C02E C02Q 1.521(7) . ?
C02E C033 1.538(7) . ?
C02E C035 1.544(7) . ?
C02F H02F 0.9500 . ?
C02G C02T 1.535(6) . ?
C02H H02H 0.9500 . ?
C02H C02J 1.400(6) . ?
C02I H02I 0.9500 . ?
C02J C02L 1.400(6) . ?
C02J C030 1.545(6) . ?
C02K C02Z 1.524(6) . ?
C02L H02L 0.9500 . ?
C02M C036 1.533(7) . ?
C02M C03E 1.538(7) . ?
C02M C03G 1.533(7) . ?
C02N H02N 0.9500 . ?
C02O C03R 1.534(7) . ?
C02O C03U 1.521(8) . ?
C02O C041 1.538(9) . ?
C02P C038 1.535(7) . ?
C02P C03D 1.542(7) . ?
C02P C03J 1.523(7) . ?
C02Q H02G 0.9800 . ?
C02Q H02J 0.9800 . ?
C02Q H02K 0.9800 . ?
C02R H02R 0.9500 . ?
N02S C02V 1.307(7) . ?
N02S C03Z 1.425(9) . ?
N02S C04D 1.479(9) . ?
C02T C7 1.536(12) . ?
C02T C6 1.510(11) . ?
C02T C8 1.586(12) . ?
C02T C6A 1.545(12) . ?
C02T C8A 1.519(11) . ?
C02T C7A 1.537(11) . ?
N02U C03Q 1.335(7) . ?
N02U C03S 1.445(9) . ?
N02U C045 1.449(8) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C02Y H02M 0.9800 . ?
C02Y H02O 0.9800 . ?
C02Y H02P 0.9800 . ?
C02Z C03C 1.553(7) . ?
C02Z C03I 1.546(8) . ?
C02Z C03N 1.537(8) . ?
C030 C10 1.521(13) . ?
C030 C9 1.568(16) . ?
C030 C11 1.492(13) . ?
C030 C10A 1.518(10) . ?
C030 C9A 1.501(12) . ?
C030 C11A 1.532(12) . ?
O3 C4 1.243(7) . ?
C032 C03P 1.561(7) . ?
C032 C03W 1.507(8) . ?
C032 C049 1.521(9) . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
C034 H12 0.9800 . ?
C034 H 0.9800 . ?
C034 HA 0.9800 . ?
C035 H03D 0.9800 . ?
C035 H03E 0.9800 . ?
C035 H03F 0.9800 . ?
C036 H03G 0.9800 . ?
C036 H03H 0.9800 . ?
C036 H03I 0.9800 . ?
C037 H037 0.9500 . ?
C038 H03J 0.9800 . ?
C038 H03K 0.9800 . ?
C038 H03L 0.9800 . ?
N039 C03H 1.347(8) . ?
N039 C048 1.444(8) . ?
N039 C04A 1.448(8) . ?
C03A H16 0.9800 . ?
C03A HB 0.9800 . ?
C03A HC 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C03C H03M 0.9800 . ?
C03C H03N 0.9800 . ?
C03C H03O 0.9800 . ?
C03D H03P 0.9800 . ?
C03D H03Q 0.9800 . ?
C03D H03R 0.9800 . ?
C03E H03S 0.9800 . ?
C03E H03T 0.9800 . ?
C03E H03U 0.9800 . ?
O03F C040 1.238(9) . ?
C03G H03V 0.9800 . ?
C03G H03W 0.9800 . ?
C03G H03X 0.9800 . ?
C03H H03Y 0.9500 . ?
C03I H03 0.9800 . ?
C03I HD 0.9800 . ?
C03I HE 0.9800 . ?
C03J H1 0.9800 . ?
C03J HF 0.9800 . ?
C03J HG 0.9800 . ?
C03K H14 0.9800 . ?
C03K HH 0.9800 . ?
C03K HI 0.9800 . ?
C03L H13 0.9800 . ?
C03L HJ 0.9800 . ?
C03L HK 0.9800 . ?
C03N H2 0.9800 . ?
C03N HL 0.9800 . ?
C03N HM 0.9800 . ?
C03O H3 0.9800 . ?
C03O HN 0.9798 . ?
C03O HO 0.9801 . ?
C03P H4 0.9800 . ?
C03P HP 0.9800 . ?
C03P HQ 0.9800 . ?
C03Q H5 0.9500 . ?
C03R H6 0.9800 . ?
C03R HR 0.9800 . ?
C03R HS 0.9800 . ?
C03S H7 0.9800 . ?
C03S HT 0.9800 . ?
C03S HU 0.9801 . ?
C4 H4A 0.9500 . ?
C03U H8 0.9800 . ?
C03U HV 0.9800 . ?
C03U HW 0.9800 . ?
C03W H9 0.9800 . ?
C03W HX 0.9800 . ?
C03W HY 0.9800 . ?
C03Y H15 0.9800 . ?
C03Y HZ 0.9800 . ?
C03Y H17 0.9800 . ?
C03Z H10 0.9800 . ?
C03Z H19 0.9800 . ?
C03Z H20 0.9800 . ?
C040 H040 0.9500 . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C044 H04D 0.9800 . ?
C044 H04E 0.9800 . ?
C044 H04F 0.9800 . ?
C045 H04G 0.9800 . ?
C045 H04H 0.9800 . ?
C045 H04I 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C048 H04J 0.9800 . ?
C048 H04K 0.9800 . ?
C048 H04L 0.9800 . ?
C049 H04M 0.9800 . ?
C049 H04N 0.9800 . ?
C049 H04O 0.9800 . ?
C04A H04P 0.9800 . ?
C04A H04Q 0.9800 . ?
C04A H04R 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C04D H04S 0.9800 . ?
C04D H04T 0.9800 . ?
C04D H04U 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N3 C12 1.411(14) . ?
N3 C19 1.401(8) . ?
N3 C3 1.461(8) . ?
C12 H12A 0.9500 . ?
C12 O1 1.341(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 C15 1.270(15) . ?
N2 C13 1.418(9) . ?
N2 C14 1.431(9) . ?
C15 H15A 0.9500 . ?
C15 O12 1.594(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N4 C18 1.296(15) . ?
N4 C17 1.437(8) . ?
N4 C16 1.431(8) . ?
O2 C18 1.287(13) . ?
C18 H18 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H03Z 0.9500 . ?
C5 N02V 1.348(16) . ?
N02V C03T 1.447(17) . ?
N02V C0 1.441(17) . ?
C03T H11 0.9800 . ?
C03T H21 0.9800 . ?
C03T H22 0.9800 . ?
C0 H0A 0.9803 . ?
C0 H0B 0.9799 . ?
C0 H0C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?

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
O00G Co1 Cl03 167.90(8) . 7_656 ?
O00H Co1 Cl03 96.02(8) . 7_656 ?
O00H Co1 O00G 74.07(10) . . ?
O00H Co1 O00M 75.84(11) . . ?
O00H Co1 O00S 98.47(12) . . ?
O00H Co1 O00U 168.04(12) . . ?
O00M Co1 Cl03 85.83(8) . 7_656 ?
O00M Co1 O00G 98.15(10) . . ?
O00S Co1 Cl03 89.51(9) . 7_656 ?
O00S Co1 O00G 85.21(11) . . ?
O00S Co1 O00M 172.19(13) . . ?
O00U Co1 Cl03 92.61(10) . 7_656 ?
O00U Co1 O00G 98.24(12) . . ?
O00U Co1 O00M 96.61(13) . . ?
O00U Co1 O00S 89.85(14) . . ?
O00A Co2 Cl03 98.13(8) . . ?
O00A Co2 O00J 73.83(10) . 7_656 ?
O00A Co2 O00M 74.99(11) . 7_656 ?
O00A Co2 O00R 97.83(11) . . ?
O00A Co2 O00T 167.04(11) . . ?
O00J Co2 Cl03 170.76(8) 7_656 . ?
O00J Co2 O00M 96.65(10) 7_656 7_656 ?
O00J Co2 O00R 86.20(11) 7_656 . ?
O00M Co2 Cl03 85.39(8) 7_656 . ?
O00R Co2 Cl03 90.50(9) . . ?
O00R Co2 O00M 171.09(12) . 7_656 ?
O00T Co2 Cl03 94.14(9) . . ?
O00T Co2 O00J 94.25(11) . 7_656 ?
O00T Co2 O00M 101.96(13) . 7_656 ?
O00T Co2 O00R 86.21(13) . . ?
Co2 Cl03 Co1 86.96(4) . 7_656 ?
Al3 Al1 Al6 65.29(4) . 7_656 ?
O00A Al1 Al6 39.06(8) 7_656 7_656 ?
O00A Al1 Al3 42.92(8) 7_656 . ?
O00B Al1 Al6 99.07(9) . 7_656 ?
O00B Al1 Al3 41.71(8) . . ?
O00B Al1 O00A 84.62(12) . 7_656 ?
O00B Al1 O00E 109.35(13) . . ?
O00B Al1 O00J 106.82(13) . . ?
O00C Al1 Al6 137.67(10) . 7_656 ?
O00C Al1 Al3 142.98(10) . . ?
O00C Al1 O00A 174.01(13) . 7_656 ?
O00C Al1 O00B 101.31(12) . . ?
O00C Al1 O00E 96.98(13) . . ?
O00C Al1 O00J 95.77(13) . . ?
O00E Al1 Al6 41.00(9) . 7_656 ?
O00E Al1 Al3 95.75(9) . . ?
O00E Al1 O00A 80.06(12) . 7_656 ?
O00J Al1 Al6 113.15(9) . 7_656 ?
O00J Al1 Al3 97.50(9) . . ?
O00J Al1 O00A 83.23(12) . 7_656 ?
O00J Al1 O00E 138.22(13) . . ?
Al1 Al6 Al6 116.42(6) 7_656 7_656 ?
Al5 Al6 Al1 127.08(5) . 7_656 ?
Al5 Al6 Al6 116.47(6) . 7_656 ?
O00A Al6 Al1 41.31(8) . 7_656 ?
O00A Al6 Al6 87.94(10) . 7_656 ?
O00A Al6 Al5 140.03(10) . . ?
O00A Al6 O00E 80.80(12) . 7_656 ?
O00A Al6 O00K 94.20(12) . 7_656 ?
O00A Al6 O00K 82.63(12) . . ?
O00A Al6 O00L 100.77(13) . . ?
O00E Al6 Al1 39.50(9) 7_656 7_656 ?
O00E Al6 Al6 133.69(10) 7_656 7_656 ?
O00E Al6 Al5 99.89(9) 7_656 . ?
O00E Al6 O00K 173.04(12) 7_656 7_656 ?
O00E Al6 O00K 92.81(12) 7_656 . ?
O00H Al6 Al1 141.28(10) . 7_656 ?
O00H Al6 Al6 89.08(9) . 7_656 ?
O00H Al6 Al5 41.47(8) . . ?
O00H Al6 O00A 176.94(13) . . ?
O00H Al6 O00E 101.78(12) . 7_656 ?
O00H Al6 O00K 83.08(12) . 7_656 ?
O00H Al6 O00K 95.56(12) . . ?
O00H Al6 O00L 80.83(12) . . ?
O00K Al6 Al1 135.37(9) 7_656 7_656 ?
O00K Al6 Al1 87.65(8) . 7_656 ?
O00K Al6 Al6 40.68(8) 7_656 7_656 ?
O00K Al6 Al6 41.02(8) . 7_656 ?
O00K Al6 Al5 87.05(8) 7_656 . ?
O00K Al6 Al5 136.75(9) . . ?
O00K Al6 O00K 81.70(12) . 7_656 ?
O00L Al6 Al1 98.14(9) . 7_656 ?
O00L Al6 Al6 133.73(10) . 7_656 ?
O00L Al6 Al5 39.37(9) . . ?
O00L Al6 O00E 92.57(12) . 7_656 ?
O00L Al6 O00K 93.12(12) . 7_656 ?
O00L Al6 O00K 174.05(12) . . ?
Al1 Al3 Al5 165.71(6) . . ?
O00A Al3 Al1 43.39(8) 7_656 . ?
O00A Al3 Al5 140.80(9) 7_656 . ?
O00A Al3 O00H 98.43(11) 7_656 . ?
O00A Al3 O00K 74.41(11) 7_656 7_656 ?
O00B Al3 Al1 39.78(8) . . ?
O00B Al3 Al5 133.06(10) . . ?
O00B Al3 O00A 83.16(11) . 7_656 ?
O00B Al3 O00D 93.68(12) . . ?
O00B Al3 O00H 171.90(14) . . ?
O00B Al3 O00K 97.89(11) . 7_656 ?
O00B Al3 O00M 103.04(13) . . ?
O00D Al3 Al1 132.49(9) . . ?
O00D Al3 Al5 39.83(8) . . ?
O00D Al3 O00A 169.28(14) . 7_656 ?
O00D Al3 O00H 83.31(11) . . ?
O00D Al3 O00K 95.99(12) . 7_656 ?
O00D Al3 O00M 105.23(13) . . ?
O00H Al3 Al1 141.05(9) . . ?
O00H Al3 Al5 43.48(8) . . ?
O00H Al3 O00K 75.03(11) . 7_656 ?
O00K Al3 Al1 84.87(8) 7_656 . ?
O00K Al3 Al5 84.48(8) 7_656 . ?
O00M Al3 Al1 96.69(10) . . ?
O00M Al3 Al5 97.34(10) . . ?
O00M Al3 O00A 85.47(13) . 7_656 ?
O00M Al3 O00H 85.03(12) . . ?
O00M Al3 O00K 148.92(12) . 7_656 ?
O00D Al4 O00P 104.12(13) . . ?
O00I Al4 O00D 117.99(14) . . ?
O00I Al4 O00P 105.44(14) . . ?
O00N Al4 O00D 106.05(13) . . ?
O00N Al4 O00I 112.91(14) . . ?
O00N Al4 O00P 109.85(14) . . ?
Al3 Al5 Al6 65.18(4) . . ?
O00D Al5 Al6 98.34(9) . . ?
O00D Al5 Al3 41.71(9) . . ?
O00D Al5 O00G 106.59(13) . . ?
O00D Al5 O00H 84.80(12) . . ?
O00D Al5 O00L 109.58(13) . . ?
O00F Al5 Al6 136.75(10) . . ?
O00F Al5 Al3 143.28(10) . . ?
O00F Al5 O00D 101.61(12) . . ?
O00F Al5 O00G 95.73(13) . . ?
O00F Al5 O00H 173.36(12) . . ?
O00F Al5 O00L 96.26(13) . . ?
O00G Al5 Al6 114.67(9) . . ?
O00G Al5 Al3 97.33(10) . . ?
O00G Al5 O00H 83.97(12) . . ?
O00G Al5 O00L 138.51(13) . . ?
O00H Al5 Al6 39.14(8) . . ?
O00H Al5 Al3 43.09(8) . . ?
O00L Al5 Al6 40.66(9) . . ?
O00L Al5 Al3 96.30(9) . . ?
O00L Al5 O00H 79.79(12) . . ?
O00B Al2 O00P 103.72(13) . . ?
O00O Al2 O00B 118.35(14) . . ?
O00O Al2 O00P 101.73(14) . . ?
O00Q Al2 O00B 106.40(14) . . ?
O00Q Al2 O00O 113.24(14) . . ?
O00Q Al2 O00P 113.12(14) . . ?
Al1 O00A Co2 102.20(12) 7_656 . ?
Al6 O00A Co2 138.94(14) . . ?
Al6 O00A Al1 99.63(13) . 7_656 ?
Al6 O00A Al3 109.54(14) . 7_656 ?
Al3 O00A Co2 103.29(12) 7_656 . ?
Al3 O00A Al1 93.69(11) 7_656 7_656 ?
Al1 O00B Al3 98.51(12) . . ?
Al2 O00B Al1 120.01(15) . . ?
Al2 O00B Al3 135.20(15) . . ?
C00Y O00C Al1 132.6(2) . . ?
Al4 O00D Al3 136.94(15) . . ?
Al4 O00D Al5 119.15(15) . . ?
Al5 O00D Al3 98.47(12) . . ?
Al1 O00E Al6 99.50(14) . 7_656 ?
C00X O00F Al5 131.8(2) . . ?
Al5 O00G Co1 99.47(12) . . ?
C019 O00G Co1 127.1(2) . . ?
C019 O00G Al5 129.7(2) . . ?
Al6 O00H Co1 140.99(14) . . ?
Al6 O00H Al3 108.98(14) . . ?
Al6 O00H Al5 99.39(13) . . ?
Al3 O00H Co1 101.78(12) . . ?
Al3 O00H Al5 93.43(11) . . ?
Al5 O00H Co1 102.16(12) . . ?
C010 O00I Al4 131.6(3) . . ?
Al1 O00J Co2 100.47(12) . 7_656 ?
C017 O00J Co2 125.3(2) . 7_656 ?
C017 O00J Al1 130.5(2) . . ?
Al6 O00K Al6 98.30(12) . 7_656 ?
Al6 O00K Al3 92.75(11) 7_656 7_656 ?
Al6 O00K Al3 93.34(12) . 7_656 ?
Al5 O00L Al6 99.97(14) . . ?
Co1 O00M Co2 101.75(12) . 7_656 ?
Co1 O00M H00M 115(5) . . ?
Co2 O00M H00M 114(6) 7_656 . ?
Al3 O00M Co1 97.23(14) . . ?
Al3 O00M Co2 96.22(13) . 7_656 ?
Al3 O00M H00M 128(5) . . ?
C01U O00N Al4 146.4(3) . . ?
C016 O00O Al2 131.7(3) . . ?
Al4 O00P Al2 130.36(16) . . ?
Al4 O00P H00P 109(3) . . ?
Al2 O00P H00P 120(3) . . ?
C01Z O00Q Al2 145.8(3) . . ?
C037 O00R Co2 117.7(3) . . ?
C03Q O00S Co1 128.2(4) . . ?
C5 O00S Co1 112.1(8) . . ?
C02V O00T Co2 132.7(4) . . ?
C03H O00U Co1 119.8(4) . . ?
O00F C00X C018 120.6(4) . . ?
O00F C00X C01I 120.1(4) . . ?
C01I C00X C018 119.3(4) . . ?
O00C C00Y C013 121.9(3) . . ?
O00C C00Y C021 118.9(3) . . ?
C013 C00Y C021 119.2(4) . . ?
C2 N1 C1 116.9(4) . . ?
C4 N1 C2 122.4(5) . . ?
C4 N1 C1 120.7(5) . . ?
O00I C010 C01E 119.5(3) . . ?
O00I C010 C01J 121.6(4) . . ?
C01E C010 C01J 118.8(4) . . ?
H01A C011 H01B 107.9 . . ?
C01J C011 H01A 109.3 . . ?
C01J C011 H01B 109.3 . . ?
C01K C011 H01A 109.3 . . ?
C01K C011 H01B 109.3 . . ?
C01K C011 C01J 111.8(3) . . ?
C019 C012 C01O 122.0(3) . . ?
C025 C012 C019 118.7(4) . . ?
C025 C012 C01O 119.3(3) . . ?
C00Y C013 C01Q 120.0(3) . . ?
C01T C013 C00Y 119.4(4) . . ?
C01T C013 C01Q 120.5(4) . . ?
C02R N014 C034 122.5(4) . . ?
C02R N014 C03L 120.1(4) . . ?
C034 N014 C03L 116.9(4) . . ?
C02Y N015 C03A 117.3(4) . . ?
C040 N015 C02Y 123.6(5) . . ?
C040 N015 C03A 119.1(5) . . ?
O00O C016 C01F 120.6(3) . . ?
O00O C016 C01R 119.3(3) . . ?
C01R C016 C01F 120.0(3) . . ?
O00J C017 C01A 120.1(4) . . ?
O00J C017 C01H 120.7(4) . . ?
C01A C017 C01H 119.2(4) . . ?
C00X C018 C01D 121.1(3) . . ?
C02F C018 C00X 118.6(4) . . ?
C02F C018 C01D 120.2(4) . . ?
O00G C019 C012 120.6(3) . . ?
O00G C019 C01B 120.5(3) . . ?
C012 C019 C01B 118.9(3) . . ?
C017 C01A C01N 118.8(4) . . ?
C017 C01A C01Q 122.7(4) . . ?
C01N C01A C01Q 118.5(4) . . ?
C019 C01B C01D 121.3(3) . . ?
C01W C01B C019 119.2(4) . . ?
C01W C01B C01D 119.4(4) . . ?
C02W N01C C03K 120.9(5) . . ?
C02W N01C C03Y 120.7(5) . . ?
C03K N01C C03Y 118.2(5) . . ?
C018 C01D H01C 109.1 . . ?
C018 C01D H01D 109.1 . . ?
C01B C01D C018 112.5(3) . . ?
C01B C01D H01C 109.1 . . ?
C01B C01D H01D 109.1 . . ?
H01C C01D H01D 107.8 . . ?
C010 C01E C01M 122.0(4) . . ?
C026 C01E C010 119.4(4) . . ?
C026 C01E C01M 118.5(4) . . ?
C016 C01F C01P 122.8(3) . . ?
C01L C01F C016 118.9(4) . . ?
C01L C01F C01P 118.0(4) . . ?
C01L C01G C02E 119.6(4) . . ?
C01V C01G C01L 116.9(4) . . ?
C01V C01G C02E 123.4(4) . . ?
C017 C01H C02A 121.6(4) . . ?
C01S C01H C017 119.4(4) . . ?
C01S C01H C02A 119.1(4) . . ?
C00X C01I C01M 119.4(4) . . ?
C00X C01I C02N 119.7(4) . . ?
C02N C01I C01M 120.9(4) . . ?
C010 C01J C011 121.9(4) . . ?
C02I C01J C010 119.3(4) . . ?
C02I C01J C011 118.7(4) . . ?
C01U C01K C011 121.2(4) . . ?
C02L C01K C011 120.5(4) . . ?
C02L C01K C01U 118.1(4) . . ?
C01F C01L C01G 122.7(4) . . ?
C01F C01L H01L 118.6 . . ?
C01G C01L H01L 118.6 . . ?
C01E C01M H01E 108.9 . . ?
C01E C01M H01F 108.9 . . ?
C01I C01M C01E 113.4(3) . . ?
C01I C01M H01E 108.9 . . ?
C01I C01M H01F 108.9 . . ?
H01E C01M H01F 107.7 . . ?
C01A C01N H01N 118.7 . . ?
C028 C01N C01A 122.7(4) . . ?
C028 C01N H01N 118.7 . . ?
C012 C01O H01G 109.1 . . ?
C012 C01O H01H 109.1 . . ?
H01G C01O H01H 107.9 . . ?
C01X C01O C012 112.3(3) . . ?
C01X C01O H01G 109.1 . . ?
C01X C01O H01H 109.1 . . ?
C01F C01P H01I 109.8 . . ?
C01F C01P H01J 109.8 . . ?
H01I C01P H01J 108.2 . . ?
C022 C01P C01F 109.5(3) . . ?
C022 C01P H01I 109.8 . . ?
C022 C01P H01J 109.8 . . ?
C013 C01Q H01K 108.8 . . ?
C013 C01Q H01M 108.8 . . ?
C01A C01Q C013 113.6(3) . . ?
C01A C01Q H01K 108.8 . . ?
C01A C01Q H01M 108.8 . . ?
H01K C01Q H01M 107.7 . . ?
C016 C01R C01V 119.5(4) . . ?
C016 C01R C023 121.7(3) . . ?
C01V C01R C023 118.8(4) . . ?
C01H C01S H01S 118.9 . . ?
C01H C01S C028 122.2(4) . . ?
C028 C01S H01S 118.9 . . ?
C013 C01T H01T 118.4 . . ?
C013 C01T C029 123.2(4) . . ?
C029 C01T H01T 118.4 . . ?
O00N C01U C01K 121.7(4) . . ?
O00N C01U C01X 117.3(3) . . ?
C01X C01U C01K 121.0(4) . . ?
C01G C01V C01R 121.9(4) . . ?
C01G C01V H01V 119.1 . . ?
C01R C01V H01V 119.1 . . ?
C01B C01W H01W 118.4 . . ?
C02G C01W C01B 123.2(4) . . ?
C02G C01W H01W 118.4 . . ?
C01U C01X C01O 120.2(3) . . ?
C02H C01X C01O 121.1(4) . . ?
C02H C01X C01U 118.7(4) . . ?
C021 C01Y H01Y 118.4 . . ?
C029 C01Y H01Y 118.4 . . ?
C029 C01Y C021 123.1(4) . . ?
O00Q C01Z C022 121.2(4) . . ?
O00Q C01Z C02C 118.9(3) . . ?
C02C C01Z C022 119.9(4) . . ?
C026 C020 C02P 120.3(4) . . ?
C02I C020 C026 116.0(4) . . ?
C02I C020 C02P 123.7(4) . . ?
C00Y C021 C023 120.0(3) . . ?
C01Y C021 C00Y 118.7(4) . . ?
C01Y C021 C023 121.3(4) . . ?
C01Z C022 C01P 121.1(4) . . ?
C02D C022 C01P 120.5(4) . . ?
C02D C022 C01Z 118.2(4) . . ?
C01R C023 C021 113.5(3) . . ?
C01R C023 H02A 108.9 . . ?
C01R C023 H02B 108.9 . . ?
C021 C023 H02A 108.9 . . ?
C021 C023 H02B 108.9 . . ?
H02A C023 H02B 107.7 . . ?
C02C C024 H024 118.9 . . ?
C02K C024 H024 118.9 . . ?
C02K C024 C02C 122.2(4) . . ?
C012 C025 H025 118.2 . . ?
C02G C025 C012 123.6(4) . . ?
C02G C025 H025 118.2 . . ?
C01E C026 C020 122.9(4) . . ?
C01E C026 H026 118.5 . . ?
C020 C026 H026 118.5 . . ?
C02F C027 C02N 116.8(4) . . ?
C02F C027 C032 120.6(4) . . ?
C02N C027 C032 122.6(4) . . ?
C01N C028 C01S 117.2(4) . . ?
C01N C028 C02M 120.5(4) . . ?
C01S C028 C02M 122.1(4) . . ?
C01T C029 C02O 121.3(4) . . ?
C01Y C029 C01T 116.4(4) . . ?
C01Y C029 C02O 122.3(4) . . ?
C01H C02A H02C 109.0 . . ?
C01H C02A H02D 109.0 . . ?
H02C C02A H02D 107.8 . . ?
C02C C02A C01H 113.1(3) . . ?
C02C C02A H02C 109.0 . . ?
C02C C02A H02D 109.0 . . ?
C037 N02B C03O 121.2(5) . . ?
C037 N02B C044 123.4(5) . . ?
C03O N02B C044 115.2(5) . . ?
C01Z C02C C024 118.9(4) . . ?
C01Z C02C C02A 121.7(4) . . ?
C024 C02C C02A 119.4(4) . . ?
C022 C02D H02E 117.9 . . ?
C02K C02D C022 124.1(4) . . ?
C02K C02D H02E 117.9 . . ?
C01G C02E C035 110.7(4) . . ?
C02Q C02E C01G 112.5(4) . . ?
C02Q C02E C033 108.6(4) . . ?
C02Q C02E C035 108.2(4) . . ?
C033 C02E C01G 107.9(4) . . ?
C033 C02E C035 108.8(4) . . ?
C018 C02F H02F 118.4 . . ?
C027 C02F C018 123.3(4) . . ?
C027 C02F H02F 118.4 . . ?
C01W C02G C025 115.7(4) . . ?
C01W C02G C02T 122.3(4) . . ?
C025 C02G C02T 122.0(4) . . ?
C01X C02H H02H 118.8 . . ?
C01X C02H C02J 122.4(4) . . ?
C02J C02H H02H 118.8 . . ?
C01J C02I H02I 118.4 . . ?
C020 C02I C01J 123.1(4) . . ?
C020 C02I H02I 118.4 . . ?
C02H C02J C02L 117.0(4) . . ?
C02H C02J C030 122.2(4) . . ?
C02L C02J C030 120.8(4) . . ?
C024 C02K C02Z 123.2(4) . . ?
C02D C02K C024 116.7(4) . . ?
C02D C02K C02Z 120.1(4) . . ?
C01K C02L C02J 122.9(4) . . ?
C01K C02L H02L 118.5 . . ?
C02J C02L H02L 118.5 . . ?
C028 C02M C036 108.2(4) . . ?
C028 C02M C03E 112.3(4) . . ?
C028 C02M C03G 111.5(4) . . ?
C036 C02M C03E 108.9(4) . . ?
C036 C02M C03G 107.8(4) . . ?
C03G C02M C03E 108.1(4) . . ?
C01I C02N C027 122.2(4) . . ?
C01I C02N H02N 118.9 . . ?
C027 C02N H02N 118.9 . . ?
C03R C02O C029 109.9(4) . . ?
C03R C02O C041 109.0(5) . . ?
C03U C02O C029 112.5(4) . . ?
C03U C02O C03R 106.5(5) . . ?
C03U C02O C041 109.3(5) . . ?
C041 C02O C029 109.6(4) . . ?
C020 C02P C038 111.8(4) . . ?
C020 C02P C03D 108.8(4) . . ?
C038 C02P C03D 108.1(4) . . ?
C03J C02P C020 110.7(4) . . ?
C03J C02P C038 108.3(5) . . ?
C03J C02P C03D 109.1(5) . . ?
C02E C02Q H02G 109.5 . . ?
C02E C02Q H02J 109.5 . . ?
C02E C02Q H02K 109.5 . . ?
H02G C02Q H02J 109.5 . . ?
H02G C02Q H02K 109.5 . . ?
H02J C02Q H02K 109.5 . . ?
O00V C02R N014 125.2(5) . . ?
O00V C02R H02R 117.4 . . ?
N014 C02R H02R 117.4 . . ?
C02V N02S C03Z 121.1(5) . . ?
C02V N02S C04D 121.4(6) . . ?
C03Z N02S C04D 117.2(6) . . ?
C02G C02T C7 108.8(6) . . ?
C02G C02T C8 108.0(6) . . ?
C02G C02T C6A 106.5(6) . . ?
C02G C02T C7A 110.4(6) . . ?
C7 C02T C8 108.3(8) . . ?
C6 C02T C02G 113.3(6) . . ?
C6 C02T C7 111.1(8) . . ?
C6 C02T C8 107.2(8) . . ?
C8A C02T C02G 115.0(6) . . ?
C8A C02T C6A 106.5(11) . . ?
C8A C02T C7A 107.8(8) . . ?
C7A C02T C6A 110.6(10) . . ?
C03Q N02U C03S 119.8(6) . . ?
C03Q N02U C045 120.6(6) . . ?
C03S N02U C045 119.4(6) . . ?
O00T C02V N02S 124.2(6) . . ?
O00T C02V H02V 117.9 . . ?
N02S C02V H02V 117.9 . . ?
O00W C02W N01C 125.7(5) . . ?
O00W C02W H02W 117.2 . . ?
N01C C02W H02W 117.2 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N015 C02Y H02M 109.5 . . ?
N015 C02Y H02O 109.5 . . ?
N015 C02Y H02P 109.5 . . ?
H02M C02Y H02O 109.5 . . ?
H02M C02Y H02P 109.5 . . ?
H02O C02Y H02P 109.5 . . ?
C02K C02Z C03C 109.6(4) . . ?
C02K C02Z C03I 109.0(5) . . ?
C02K C02Z C03N 112.2(4) . . ?
C03I C02Z C03C 108.3(5) . . ?
C03N C02Z C03C 107.8(5) . . ?
C03N C02Z C03I 109.8(5) . . ?
C02J C030 C9 105.7(7) . . ?
C10 C030 C02J 112.9(8) . . ?
C10 C030 C9 106.2(10) . . ?
C11 C030 C02J 109.1(7) . . ?
C11 C030 C10 113.8(10) . . ?
C11 C030 C9 108.6(10) . . ?
C10A C030 C02J 111.0(6) . . ?
C10A C030 C11A 108.3(8) . . ?
C9A C030 C02J 113.0(6) . . ?
C9A C030 C10A 109.2(9) . . ?
C9A C030 C11A 107.8(10) . . ?
C11A C030 C02J 107.5(6) . . ?
C027 C032 C03P 108.8(4) . . ?
C03W C032 C027 113.6(4) . . ?
C03W C032 C03P 105.2(5) . . ?
C03W C032 C049 113.1(5) . . ?
C049 C032 C027 110.8(5) . . ?
C049 C032 C03P 104.7(5) . . ?
C02E C033 H03A 109.5 . . ?
C02E C033 H03B 109.5 . . ?
C02E C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
N014 C034 H12 109.5 . . ?
N014 C034 H 109.5 . . ?
N014 C034 HA 109.5 . . ?
H12 C034 H 109.5 . . ?
H12 C034 HA 109.5 . . ?
H C034 HA 109.5 . . ?
C02E C035 H03D 109.5 . . ?
C02E C035 H03E 109.5 . . ?
C02E C035 H03F 109.5 . . ?
H03D C035 H03E 109.5 . . ?
H03D C035 H03F 109.5 . . ?
H03E C035 H03F 109.5 . . ?
C02M C036 H03G 109.5 . . ?
C02M C036 H03H 109.5 . . ?
C02M C036 H03I 109.5 . . ?
H03G C036 H03H 109.5 . . ?
H03G C036 H03I 109.5 . . ?
H03H C036 H03I 109.5 . . ?
O00R C037 N02B 125.1(5) . . ?
O00R C037 H037 117.5 . . ?
N02B C037 H037 117.5 . . ?
C02P C038 H03J 109.5 . . ?
C02P C038 H03K 109.5 . . ?
C02P C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
C03H N039 C048 118.0(6) . . ?
C03H N039 C04A 121.4(7) . . ?
C048 N039 C04A 120.7(6) . . ?
N015 C03A H16 109.5 . . ?
N015 C03A HB 109.5 . . ?
N015 C03A HC 109.5 . . ?
H16 C03A HB 109.5 . . ?
H16 C03A HC 109.5 . . ?
HB C03A HC 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C02Z C03C H03M 109.5 . . ?
C02Z C03C H03N 109.5 . . ?
C02Z C03C H03O 109.5 . . ?
H03M C03C H03N 109.5 . . ?
H03M C03C H03O 109.5 . . ?
H03N C03C H03O 109.5 . . ?
C02P C03D H03P 109.5 . . ?
C02P C03D H03Q 109.5 . . ?
C02P C03D H03R 109.5 . . ?
H03P C03D H03Q 109.5 . . ?
H03P C03D H03R 109.5 . . ?
H03Q C03D H03R 109.5 . . ?
C02M C03E H03S 109.5 . . ?
C02M C03E H03T 109.5 . . ?
C02M C03E H03U 109.5 . . ?
H03S C03E H03T 109.5 . . ?
H03S C03E H03U 109.5 . . ?
H03T C03E H03U 109.5 . . ?
C02M C03G H03V 109.5 . . ?
C02M C03G H03W 109.5 . . ?
C02M C03G H03X 109.5 . . ?
H03V C03G H03W 109.5 . . ?
H03V C03G H03X 109.5 . . ?
H03W C03G H03X 109.5 . . ?
O00U C03H N039 126.3(6) . . ?
O00U C03H H03Y 116.9 . . ?
N039 C03H H03Y 116.9 . . ?
C02Z C03I H03 109.5 . . ?
C02Z C03I HD 109.5 . . ?
C02Z C03I HE 109.5 . . ?
H03 C03I HD 109.5 . . ?
H03 C03I HE 109.5 . . ?
HD C03I HE 109.5 . . ?
C02P C03J H1 109.5 . . ?
C02P C03J HF 109.5 . . ?
C02P C03J HG 109.5 . . ?
H1 C03J HF 109.5 . . ?
H1 C03J HG 109.5 . . ?
HF C03J HG 109.5 . . ?
N01C C03K H14 109.5 . . ?
N01C C03K HH 109.5 . . ?
N01C C03K HI 109.5 . . ?
H14 C03K HH 109.5 . . ?
H14 C03K HI 109.5 . . ?
HH C03K HI 109.5 . . ?
N014 C03L H13 109.5 . . ?
N014 C03L HJ 109.5 . . ?
N014 C03L HK 109.5 . . ?
H13 C03L HJ 109.5 . . ?
H13 C03L HK 109.5 . . ?
HJ C03L HK 109.5 . . ?
C02Z C03N H2 109.5 . . ?
C02Z C03N HL 109.5 . . ?
C02Z C03N HM 109.5 . . ?
H2 C03N HL 109.5 . . ?
H2 C03N HM 109.5 . . ?
HL C03N HM 109.5 . . ?
N02B C03O H3 109.7 . . ?
N02B C03O HN 109.4 . . ?
N02B C03O HO 109.3 . . ?
H3 C03O HN 109.5 . . ?
H3 C03O HO 109.5 . . ?
HN C03O HO 109.5 . . ?
C032 C03P H4 109.5 . . ?
C032 C03P HP 109.5 . . ?
C032 C03P HQ 109.5 . . ?
H4 C03P HP 109.5 . . ?
H4 C03P HQ 109.5 . . ?
HP C03P HQ 109.5 . . ?
O00S C03Q N02U 123.8(6) . . ?
O00S C03Q H5 118.1 . . ?
N02U C03Q H5 118.1 . . ?
C02O C03R H6 109.5 . . ?
C02O C03R HR 109.5 . . ?
C02O C03R HS 109.5 . . ?
H6 C03R HR 109.5 . . ?
H6 C03R HS 109.5 . . ?
HR C03R HS 109.5 . . ?
N02U C03S H7 109.3 . . ?
N02U C03S HT 109.6 . . ?
N02U C03S HU 109.5 . . ?
H7 C03S HT 109.5 . . ?
H7 C03S HU 109.5 . . ?
HT C03S HU 109.5 . . ?
N1 C4 H4A 117.7 . . ?
O3 C4 N1 124.7(6) . . ?
O3 C4 H4A 117.7 . . ?
C02O C03U H8 109.5 . . ?
C02O C03U HV 109.5 . . ?
C02O C03U HW 109.5 . . ?
H8 C03U HV 109.5 . . ?
H8 C03U HW 109.5 . . ?
HV C03U HW 109.5 . . ?
C032 C03W H9 109.5 . . ?
C032 C03W HX 109.5 . . ?
C032 C03W HY 109.5 . . ?
H9 C03W HX 109.5 . . ?
H9 C03W HY 109.5 . . ?
HX C03W HY 109.5 . . ?
N01C C03Y H15 109.5 . . ?
N01C C03Y HZ 109.5 . . ?
N01C C03Y H17 109.5 . . ?
H15 C03Y HZ 109.5 . . ?
H15 C03Y H17 109.5 . . ?
HZ C03Y H17 109.5 . . ?
N02S C03Z H10 109.5 . . ?
N02S C03Z H19 109.5 . . ?
N02S C03Z H20 109.5 . . ?
H10 C03Z H19 109.5 . . ?
H10 C03Z H20 109.5 . . ?
H19 C03Z H20 109.5 . . ?
N015 C040 H040 116.5 . . ?
O03F C040 N015 126.9(8) . . ?
O03F C040 H040 116.5 . . ?
C02O C041 H04A 109.5 . . ?
C02O C041 H04B 109.5 . . ?
C02O C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
N02B C044 H04D 109.5 . . ?
N02B C044 H04E 109.5 . . ?
N02B C044 H04F 109.5 . . ?
H04D C044 H04E 109.5 . . ?
H04D C044 H04F 109.5 . . ?
H04E C044 H04F 109.5 . . ?
N02U C045 H04G 109.5 . . ?
N02U C045 H04H 109.5 . . ?
N02U C045 H04I 109.5 . . ?
H04G C045 H04H 109.5 . . ?
H04G C045 H04I 109.5 . . ?
H04H C045 H04I 109.5 . . ?
C030 C10 H10A 109.5 . . ?
C030 C10 H10B 109.5 . . ?
C030 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N039 C048 H04J 109.5 . . ?
N039 C048 H04K 109.5 . . ?
N039 C048 H04L 109.5 . . ?
H04J C048 H04K 109.5 . . ?
H04J C048 H04L 109.5 . . ?
H04K C048 H04L 109.5 . . ?
C032 C049 H04M 109.5 . . ?
C032 C049 H04N 109.5 . . ?
C032 C049 H04O 109.5 . . ?
H04M C049 H04N 109.5 . . ?
H04M C049 H04O 109.5 . . ?
H04N C049 H04O 109.5 . . ?
N039 C04A H04P 109.5 . . ?
N039 C04A H04Q 109.5 . . ?
N039 C04A H04R 109.5 . . ?
H04P C04A H04Q 109.5 . . ?
H04P C04A H04R 109.5 . . ?
H04Q C04A H04R 109.5 . . ?
C02T C7 H7A 109.5 . . ?
C02T C7 H7B 109.5 . . ?
C02T C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N02S C04D H04S 109.5 . . ?
N02S C04D H04T 109.5 . . ?
N02S C04D H04U 109.5 . . ?
H04S C04D H04T 109.5 . . ?
H04S C04D H04U 109.5 . . ?
H04T C04D H04U 109.5 . . ?
C02T C6 H6A 109.5 . . ?
C02T C6 H6B 109.5 . . ?
C02T C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C02T C8 H8A 109.5 . . ?
C02T C8 H8B 109.5 . . ?
C02T C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C030 C9 H9A 109.5 . . ?
C030 C9 H9B 109.5 . . ?
C030 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C030 C11 H11A 109.5 . . ?
C030 C11 H11B 109.5 . . ?
C030 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N3 C3 114.2(10) . . ?
C19 N3 C12 135.4(10) . . ?
C19 N3 C3 109.7(10) . . ?
N3 C12 H12A 127.6 . . ?
O1 C12 N3 104.8(11) . . ?
O1 C12 H12A 127.6 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 N2 C13 112.2(15) . . ?
C15 N2 C14 136.6(16) . . ?
C13 N2 C14 111.3(14) . . ?
N2 C15 H15A 132.1 . . ?
N2 C15 O12 95.8(14) . . ?
O12 C15 H15A 132.1 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 N4 C17 118.3(11) . . ?
C18 N4 C16 124.4(13) . . ?
C16 N4 C17 114.5(12) . . ?
N4 C18 H18 113.8 . . ?
O2 C18 N4 132.4(15) . . ?
O2 C18 H18 113.8 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O00S C5 H03Z 118.8 . . ?
O00S C5 N02V 122.3(15) . . ?
N02V C5 H03Z 118.8 . . ?
C5 N02V C03T 118.8(18) . . ?
C5 N02V C0 126.1(17) . . ?
C0 N02V C03T 114.2(18) . . ?
N02V C03T H11 109.5 . . ?
N02V C03T H21 109.5 . . ?
N02V C03T H22 109.5 . . ?
H11 C03T H21 109.5 . . ?
H11 C03T H22 109.5 . . ?
H21 C03T H22 109.5 . . ?
N02V C0 H0A 109.0 . . ?
N02V C0 H0B 110.0 . . ?
N02V C0 H0C 109.4 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C02T C6A H6AA 109.5 . . ?
C02T C6A H6AB 109.5 . . ?
C02T C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C02T C8A H8AA 109.5 . . ?
C02T C8A H8AB 109.5 . . ?
C02T C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C02T C7A H7AA 109.5 . . ?
C02T C7A H7AB 109.5 . . ?
C02T C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C030 C10A H10D 109.5 . . ?
C030 C10A H10E 109.5 . . ?
C030 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C030 C9A H9AA 109.5 . . ?
C030 C9A H9AB 109.5 . . ?
C030 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C030 C11A H11D 109.5 . . ?
C030 C11A H11E 109.5 . . ?
C030 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

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
Co1 O00G C019 C012 -78.1(4) . . . . ?
Co1 O00G C019 C01B 101.4(4) . . . . ?
Co1 O00S C03Q N02U -158.2(5) . . . . ?
Co1 O00S C5 N02V 179.7(17) . . . . ?
Co1 O00U C03H N039 -113.0(6) . . . . ?
Co2 O00J C017 C01A -104.2(4) 7_656 . . . ?
Co2 O00J C017 C01H 74.0(4) 7_656 . . . ?
Co2 O00R C037 N02B -150.8(5) . . . . ?
Co2 O00T C02V N02S 177.4(4) . . . . ?
Al1 Al6 O00A Co2 -121.4(3) 7_656 . . . ?
Al1 Al6 O00A Al3 97.44(16) 7_656 . . 7_656 ?
Al1 Al6 O00H Co1 -30.4(3) 7_656 . . . ?
Al1 Al6 O00H Al3 -170.52(9) 7_656 . . . ?
Al1 Al6 O00H Al5 92.53(16) 7_656 . . . ?
Al1 Al6 O00L Al5 -141.79(10) 7_656 . . . ?
Al1 Al3 O00B Al2 150.3(3) . . . . ?
Al1 Al3 O00D Al4 45.8(3) . . . . ?
Al1 Al3 O00D Al5 -162.46(8) . . . . ?
Al1 Al3 O00M Co1 143.61(9) . . . . ?
Al1 Al3 O00M Co2 40.88(10) . . . 7_656 ?
Al1 O00C C00Y C013 44.9(5) . . . . ?
Al1 O00C C00Y C021 -135.9(3) . . . . ?
Al1 O00J C017 C01A 49.8(5) . . . . ?
Al1 O00J C017 C01H -132.0(3) . . . . ?
Al6 Al1 O00B Al3 -35.37(12) 7_656 . . . ?
Al6 Al1 O00B Al2 168.43(15) 7_656 . . . ?
Al6 Al1 O00C C00Y 36.8(4) 7_656 . . . ?
Al6 Al1 O00J Co2 29.65(13) 7_656 . . 7_656 ?
Al6 Al1 O00J C017 -129.0(3) 7_656 . . . ?
Al6 Al6 O00A Co2 102.9(2) 7_656 . . . ?
Al6 Al6 O00A Al1 -135.68(11) 7_656 . . 7_656 ?
Al6 Al6 O00A Al3 -38.24(12) 7_656 . . 7_656 ?
Al6 Al6 O00H Co1 103.3(2) 7_656 . . . ?
Al6 Al6 O00H Al3 -36.79(12) 7_656 . . . ?
Al6 Al6 O00H Al5 -133.73(10) 7_656 . . . ?
Al6 Al6 O00L Al5 78.84(17) 7_656 . . . ?
Al6 Al5 O00D Al3 36.66(12) . . . . ?
Al6 Al5 O00D Al4 -165.09(15) . . . . ?
Al6 Al5 O00F C00X -37.2(4) . . . . ?
Al6 Al5 O00G Co1 -29.24(12) . . . . ?
Al6 Al5 O00G C019 129.6(3) . . . . ?
Al3 Al1 O00B Al2 -156.2(3) . . . . ?
Al3 Al1 O00C C00Y 151.9(3) . . . . ?
Al3 Al1 O00E Al6 40.87(11) . . . 7_656 ?
Al3 Al1 O00J Co2 -36.63(10) . . . 7_656 ?
Al3 Al1 O00J C017 164.7(3) . . . . ?
Al3 Al5 O00D Al4 158.3(2) . . . . ?
Al3 Al5 O00F C00X -150.8(3) . . . . ?
Al3 Al5 O00G Co1 36.77(10) . . . . ?
Al3 Al5 O00G C019 -164.4(3) . . . . ?
Al3 Al5 O00L Al6 -39.04(11) . . . . ?
Al4 O00I C010 C01E 125.0(4) . . . . ?
Al4 O00I C010 C01J -56.9(5) . . . . ?
Al4 O00N C01U C01K 18.3(7) . . . . ?
Al4 O00N C01U C01X -164.0(3) . . . . ?
Al5 Al6 O00A Co2 -27.7(3) . . . . ?
Al5 Al6 O00A Al1 93.68(15) . . . 7_656 ?
Al5 Al6 O00A Al3 -168.88(8) . . . 7_656 ?
Al5 Al6 O00H Co1 -122.9(3) . . . . ?
Al5 Al6 O00H Al3 96.95(15) . . . . ?
Al5 Al3 O00B Al1 161.90(9) . . . . ?
Al5 Al3 O00B Al2 -47.8(3) . . . . ?
Al5 Al3 O00D Al4 -151.7(3) . . . . ?
Al5 Al3 O00M Co1 -39.05(10) . . . . ?
Al5 Al3 O00M Co2 -141.78(8) . . . 7_656 ?
Al5 O00F C00X C018 -48.3(5) . . . . ?
Al5 O00F C00X C01I 133.5(3) . . . . ?
Al5 O00G C019 C012 128.4(3) . . . . ?
Al5 O00G C019 C01B -52.1(5) . . . . ?
Al2 O00O C016 C01F 57.7(5) . . . . ?
Al2 O00O C016 C01R -125.4(4) . . . . ?
Al2 O00Q C01Z C022 -26.1(7) . . . . ?
Al2 O00Q C01Z C02C 153.9(4) . . . . ?
O00A Al1 O00B Al3 1.04(13) 7_656 . . . ?
O00A Al1 O00B Al2 -155.17(19) 7_656 . . . ?
O00A Al1 O00E Al6 0.77(12) 7_656 . . 7_656 ?
O00A Al1 O00J Co2 3.96(11) 7_656 . . 7_656 ?
O00A Al1 O00J C017 -154.7(3) 7_656 . . . ?
O00A Al6 O00L Al5 176.38(12) . . . . ?
O00A Al3 O00B Al1 -1.05(13) 7_656 . . . ?
O00A Al3 O00B Al2 149.2(2) 7_656 . . . ?
O00A Al3 O00D Al4 108.5(6) 7_656 . . . ?
O00A Al3 O00D Al5 -99.8(6) 7_656 . . . ?
O00A Al3 O00M Co1 101.62(12) 7_656 . . . ?
O00A Al3 O00M Co2 -1.11(11) 7_656 . . 7_656 ?
O00B Al1 O00C C00Y 154.1(3) . . . . ?
O00B Al1 O00E Al6 81.42(15) . . . 7_656 ?
O00B Al1 O00J Co2 -78.31(13) . . . 7_656 ?
O00B Al1 O00J C017 123.0(3) . . . . ?
O00B Al3 O00D Al4 36.0(3) . . . . ?
O00B Al3 O00D Al5 -172.28(13) . . . . ?
O00B Al3 O00M Co1 -176.48(11) . . . . ?
O00B Al3 O00M Co2 80.79(12) . . . 7_656 ?
O00B Al2 O00O C016 119.1(3) . . . . ?
O00B Al2 O00P Al4 -25.0(2) . . . . ?
O00B Al2 O00Q C01Z -150.3(5) . . . . ?
O00C Al1 O00B Al3 -178.06(13) . . . . ?
O00C Al1 O00B Al2 25.7(2) . . . . ?
O00C Al1 O00E Al6 -173.96(13) . . . 7_656 ?
O00C Al1 O00J Co2 178.01(11) . . . 7_656 ?
O00C Al1 O00J C017 19.3(3) . . . . ?
O00C C00Y C013 C01Q 0.0(5) . . . . ?
O00C C00Y C013 C01T 177.8(3) . . . . ?
O00C C00Y C021 C01Y -177.7(3) . . . . ?
O00C C00Y C021 C023 2.5(5) . . . . ?
O00D Al3 O00B Al1 168.67(13) . . . . ?
O00D Al3 O00B Al2 -41.1(2) . . . . ?
O00D Al3 O00M Co1 -78.93(13) . . . . ?
O00D Al3 O00M Co2 178.34(10) . . . 7_656 ?
O00D Al4 O00I C010 -120.6(3) . . . . ?
O00D Al4 O00N C01U 157.6(4) . . . . ?
O00D Al4 O00P Al2 21.6(3) . . . . ?
O00D Al5 O00F C00X -153.0(3) . . . . ?
O00D Al5 O00G Co1 78.43(13) . . . . ?
O00D Al5 O00G C019 -122.7(3) . . . . ?
O00D Al5 O00L Al6 -79.76(15) . . . . ?
O00E Al1 O00B Al3 -76.44(15) . . . . ?
O00E Al1 O00B Al2 127.36(17) . . . . ?
O00E Al1 O00C C00Y 42.7(4) . . . . ?
O00E Al1 O00J Co2 70.8(2) . . . 7_656 ?
O00E Al1 O00J C017 -87.9(3) . . . . ?
O00E Al6 O00A Co2 -122.2(2) 7_656 . . . ?
O00E Al6 O00A Al1 -0.77(12) 7_656 . . 7_656 ?
O00E Al6 O00A Al3 96.67(14) 7_656 . . 7_656 ?
O00E Al6 O00H Co1 -31.3(3) 7_656 . . . ?
O00E Al6 O00H Al3 -171.40(13) 7_656 . . . ?
O00E Al6 O00H Al5 91.65(13) 7_656 . . . ?
O00E Al6 O00L Al5 -102.49(13) 7_656 . . . ?
O00F Al5 O00D Al3 178.08(13) . . . . ?
O00F Al5 O00D Al4 -23.7(2) . . . . ?
O00F Al5 O00G Co1 -177.63(11) . . . . ?
O00F Al5 O00G C019 -18.8(3) . . . . ?
O00F Al5 O00L Al6 175.53(13) . . . . ?
O00F C00X C018 C01D 3.8(5) . . . . ?
O00F C00X C018 C02F -175.2(3) . . . . ?
O00F C00X C01I C01M -6.5(5) . . . . ?
O00F C00X C01I C02N 174.6(3) . . . . ?
O00G Al5 O00D Al3 -82.28(14) . . . . ?
O00G Al5 O00D Al4 75.97(19) . . . . ?
O00G Al5 O00F C00X 98.8(3) . . . . ?
O00G Al5 O00L Al6 69.5(2) . . . . ?
O00G C019 C01B C01D 12.3(6) . . . . ?
O00G C019 C01B C01W -171.1(4) . . . . ?
O00H Al6 O00L Al5 -0.97(12) . . . . ?
O00H Al3 O00D Al4 -151.5(2) . . . . ?
O00H Al3 O00D Al5 0.16(13) . . . . ?
O00H Al3 O00M Co1 2.74(11) . . . . ?
O00H Al3 O00M Co2 -99.99(11) . . . 7_656 ?
O00H Al5 O00D Al3 -0.16(13) . . . . ?
O00H Al5 O00D Al4 158.09(18) . . . . ?
O00H Al5 O00G Co1 -4.30(11) . . . . ?
O00H Al5 O00G C019 154.6(3) . . . . ?
O00H Al5 O00L Al6 0.93(12) . . . . ?
O00I Al4 O00D Al3 -147.3(2) . . . . ?
O00I Al4 O00D Al5 65.1(2) . . . . ?
O00I Al4 O00N C01U 26.9(5) . . . . ?
O00I Al4 O00P Al2 146.5(2) . . . . ?
O00I C010 C01E C01M -10.7(6) . . . . ?
O00I C010 C01E C026 171.7(4) . . . . ?
O00I C010 C01J C011 12.4(6) . . . . ?
O00I C010 C01J C02I -172.0(4) . . . . ?
O00J Al1 O00B Al3 82.29(14) . . . . ?
O00J Al1 O00B Al2 -73.91(19) . . . . ?
O00J Al1 O00C C00Y -97.5(4) . . . . ?
O00J Al1 O00E Al6 -67.2(2) . . . 7_656 ?
O00J C017 C01A C01N 171.0(3) . . . . ?
O00J C017 C01A C01Q -10.5(6) . . . . ?
O00J C017 C01H C01S -169.6(3) . . . . ?
O00J C017 C01H C02A 11.1(5) . . . . ?
O00K Al6 O00A Co2 143.8(2) . . . . ?
O00K Al6 O00A Co2 62.7(2) 7_656 . . . ?
O00K Al6 O00A Al1 -94.85(13) . . . 7_656 ?
O00K Al6 O00A Al1 -175.90(12) 7_656 . . 7_656 ?
O00K Al6 O00A Al3 2.60(13) . . . 7_656 ?
O00K Al6 O00A Al3 -78.46(14) 7_656 . . 7_656 ?
O00K Al6 O00H Co1 143.7(2) 7_656 . . . ?
O00K Al6 O00H Co1 62.8(2) . . . . ?
O00K Al6 O00H Al3 3.56(13) 7_656 . . . ?
O00K Al6 O00H Al3 -77.35(14) . . . . ?
O00K Al6 O00H Al5 -93.38(12) 7_656 . . . ?
O00K Al6 O00H Al5 -174.30(12) . . . . ?
O00K Al6 O00L Al5 81.51(13) 7_656 . . . ?
O00K Al3 O00B Al1 72.10(13) 7_656 . . . ?
O00K Al3 O00B Al2 -137.6(2) 7_656 . . . ?
O00K Al3 O00D Al4 134.4(2) 7_656 . . . ?
O00K Al3 O00D Al5 -73.94(13) 7_656 . . . ?
O00K Al3 O00M Co1 52.4(3) 7_656 . . . ?
O00K Al3 O00M Co2 -50.3(3) 7_656 . . 7_656 ?
O00L Al6 O00A Co2 -31.3(2) . . . . ?
O00L Al6 O00A Al1 90.11(13) . . . 7_656 ?
O00L Al6 O00A Al3 -172.45(13) . . . 7_656 ?
O00L Al6 O00H Co1 -122.0(2) . . . . ?
O00L Al6 O00H Al3 97.88(14) . . . . ?
O00L Al6 O00H Al5 0.93(12) . . . . ?
O00L Al5 O00D Al3 77.05(15) . . . . ?
O00L Al5 O00D Al4 -124.70(17) . . . . ?
O00L Al5 O00F C00X -41.5(4) . . . . ?
O00L Al5 O00G Co1 -71.4(2) . . . . ?
O00L Al5 O00G C019 87.4(3) . . . . ?
O00M Al3 O00B Al1 -84.77(15) . . . . ?
O00M Al3 O00B Al2 65.5(3) . . . . ?
O00M Al3 O00D Al4 -68.6(3) . . . . ?
O00M Al3 O00D Al5 83.13(14) . . . . ?
O00N Al4 O00D Al3 85.0(2) . . . . ?
O00N Al4 O00D Al5 -62.6(2) . . . . ?
O00N Al4 O00I C010 3.8(4) . . . . ?
O00N Al4 O00P Al2 -91.6(2) . . . . ?
O00N C01U C01X C01O 5.6(6) . . . . ?
O00N C01U C01X C02H -176.0(4) . . . . ?
O00O Al2 O00B Al1 -63.3(2) . . . . ?
O00O Al2 O00B Al3 151.2(2) . . . . ?
O00O Al2 O00P Al4 -148.3(2) . . . . ?
O00O Al2 O00Q C01Z -18.6(5) . . . . ?
O00O C016 C01F C01L 174.3(4) . . . . ?
O00O C016 C01F C01P -12.3(6) . . . . ?
O00O C016 C01R C01V -175.0(4) . . . . ?
O00O C016 C01R C023 7.3(6) . . . . ?
O00P Al4 O00D Al3 -30.9(3) . . . . ?
O00P Al4 O00D Al5 -178.47(17) . . . . ?
O00P Al4 O00I C010 123.7(3) . . . . ?
O00P Al4 O00N C01U -90.4(5) . . . . ?
O00P Al2 O00B Al1 -175.01(17) . . . . ?
O00P Al2 O00B Al3 39.5(3) . . . . ?
O00P Al2 O00O C016 -128.1(3) . . . . ?
O00P Al2 O00Q C01Z 96.5(5) . . . . ?
O00Q Al2 O00B Al1 65.4(2) . . . . ?
O00Q Al2 O00B Al3 -80.1(2) . . . . ?
O00Q Al2 O00O C016 -6.4(4) . . . . ?
O00Q Al2 O00P Al4 89.9(2) . . . . ?
O00Q C01Z C022 C01P 8.4(6) . . . . ?
O00Q C01Z C022 C02D -176.6(4) . . . . ?
O00Q C01Z C02C C024 176.7(4) . . . . ?
O00Q C01Z C02C C02A -6.2(6) . . . . ?
O00S C5 N02V C03T -4(4) . . . . ?
O00S C5 N02V C0 165(3) . . . . ?
C00X C018 C01D C01B -70.8(5) . . . . ?
C00X C018 C02F C027 -1.0(6) . . . . ?
C00X C01I C01M C01E 83.0(5) . . . . ?
C00X C01I C02N C027 2.3(6) . . . . ?
C00Y C013 C01Q C01A 67.7(5) . . . . ?
C00Y C013 C01T C029 0.2(6) . . . . ?
C00Y C021 C023 C01R -79.8(4) . . . . ?
C010 C01E C01M C01I -106.3(4) . . . . ?
C010 C01E C026 C020 1.8(6) . . . . ?
C010 C01J C02I C020 -1.1(6) . . . . ?
C011 C01J C02I C020 174.6(4) . . . . ?
C011 C01K C01U O00N -8.4(6) . . . . ?
C011 C01K C01U C01X 174.0(4) . . . . ?
C011 C01K C02L C02J -175.0(4) . . . . ?
C012 C019 C01B C01D -168.2(4) . . . . ?
C012 C019 C01B C01W 8.4(6) . . . . ?
C012 C01O C01X C01U 93.1(4) . . . . ?
C012 C01O C01X C02H -85.1(5) . . . . ?
C012 C025 C02G C01W 3.4(6) . . . . ?
C012 C025 C02G C02T -174.5(4) . . . . ?
C013 C00Y C021 C01Y 1.5(6) . . . . ?
C013 C00Y C021 C023 -178.3(3) . . . . ?
C013 C01T C029 C01Y 0.8(6) . . . . ?
C013 C01T C029 C02O 179.0(4) . . . . ?
C016 C01F C01L C01G 0.6(6) . . . . ?
C016 C01F C01P C022 -94.2(5) . . . . ?
C016 C01R C01V C01G 0.8(6) . . . . ?
C016 C01R C023 C021 108.7(4) . . . . ?
C017 C01A C01N C028 0.8(6) . . . . ?
C017 C01A C01Q C013 -94.5(4) . . . . ?
C017 C01H C01S C028 -3.6(6) . . . . ?
C017 C01H C02A C02C 105.0(4) . . . . ?
C018 C00X C01I C01M 175.2(3) . . . . ?
C018 C00X C01I C02N -3.7(6) . . . . ?
C019 C012 C01O C01X -108.5(4) . . . . ?
C019 C012 C025 C02G 3.3(6) . . . . ?
C019 C01B C01D C018 94.1(4) . . . . ?
C019 C01B C01W C02G -1.6(6) . . . . ?
C01A C017 C01H C01S 8.6(6) . . . . ?
C01A C017 C01H C02A -170.7(4) . . . . ?
C01A C01N C028 C01S 4.2(6) . . . . ?
C01A C01N C028 C02M -170.6(4) . . . . ?
C01B C01W C02G C025 -4.2(6) . . . . ?
C01B C01W C02G C02T 173.6(4) . . . . ?
C01D C018 C02F C027 180.0(4) . . . . ?
C01D C01B C01W C02G 175.1(4) . . . . ?
C01E C010 C01J C011 -169.5(4) . . . . ?
C01E C010 C01J C02I 6.1(6) . . . . ?
C01F C016 C01R C01V 1.9(6) . . . . ?
C01F C016 C01R C023 -175.8(4) . . . . ?
C01F C01P C022 C01Z 81.9(5) . . . . ?
C01F C01P C022 C02D -93.0(4) . . . . ?
C01H C017 C01A C01N -7.3(5) . . . . ?
C01H C017 C01A C01Q 171.3(3) . . . . ?
C01H C01S C028 C01N -2.8(6) . . . . ?
C01H C01S C028 C02M 172.0(4) . . . . ?
C01H C02A C02C C01Z -93.6(5) . . . . ?
C01H C02A C02C C024 83.6(5) . . . . ?
C01I C00X C018 C01D -178.0(4) . . . . ?
C01I C00X C018 C02F 3.0(5) . . . . ?
C01J C010 C01E C01M 171.1(4) . . . . ?
C01J C010 C01E C026 -6.4(6) . . . . ?
C01J C011 C01K C01U -79.8(5) . . . . ?
C01J C011 C01K C02L 95.2(4) . . . . ?
C01K C011 C01J C010 93.6(5) . . . . ?
C01K C011 C01J C02I -82.0(4) . . . . ?
C01K C01U C01X C01O -176.7(4) . . . . ?
C01K C01U C01X C02H 1.6(6) . . . . ?
C01L C01F C01P C022 79.2(4) . . . . ?
C01L C01G C01V C01R -2.7(6) . . . . ?
C01L C01G C02E C02Q -177.0(4) . . . . ?
C01L C01G C02E C033 63.2(5) . . . . ?
C01L C01G C02E C035 -55.8(6) . . . . ?
C01M C01E C026 C020 -175.8(4) . . . . ?
C01M C01I C02N C027 -176.5(4) . . . . ?
C01N C01A C01Q C013 84.1(4) . . . . ?
C01N C028 C02M C036 69.9(5) . . . . ?
C01N C028 C02M C03E -169.9(4) . . . . ?
C01N C028 C02M C03G -48.4(6) . . . . ?
C01O C012 C019 O00G -9.8(6) . . . . ?
C01O C012 C019 C01B 170.7(4) . . . . ?
C01O C012 C025 C02G -176.6(4) . . . . ?
C01O C01X C02H C02J 177.1(4) . . . . ?
C01P C01F C01L C01G -173.2(4) . . . . ?
C01P C022 C02D C02K 173.4(4) . . . . ?
C01Q C013 C01T C029 178.0(4) . . . . ?
C01Q C01A C01N C028 -177.8(4) . . . . ?
C01R C016 C01F C01L -2.5(6) . . . . ?
C01R C016 C01F C01P 170.9(4) . . . . ?
C01S C01H C02A C02C -74.4(5) . . . . ?
C01S C028 C02M C036 -104.7(5) . . . . ?
C01S C028 C02M C03E 15.6(6) . . . . ?
C01S C028 C02M C03G 137.0(5) . . . . ?
C01T C013 C01Q C01A -110.0(4) . . . . ?
C01T C029 C02O C03R -60.4(6) . . . . ?
C01T C029 C02O C03U -178.9(5) . . . . ?
C01T C029 C02O C041 59.3(6) . . . . ?
C01U C01K C02L C02J 0.2(7) . . . . ?
C01U C01X C02H C02J -1.1(6) . . . . ?
C01V C01G C01L C01F 2.0(6) . . . . ?
C01V C01G C02E C02Q 3.8(6) . . . . ?
C01V C01G C02E C033 -116.1(5) . . . . ?
C01V C01G C02E C035 125.0(5) . . . . ?
C01V C01R C023 C021 -69.0(5) . . . . ?
C01W C01B C01D C018 -82.5(4) . . . . ?
C01W C02G C02T C7 129.6(8) . . . . ?
C01W C02G C02T C6 5.6(9) . . . . ?
C01W C02G C02T C8 -113.1(7) . . . . ?
C01W C02G C02T C6A -75.2(12) . . . . ?
C01W C02G C02T C8A 167.1(10) . . . . ?
C01W C02G C02T C7A 44.9(10) . . . . ?
C01X C02H C02J C02L 0.2(7) . . . . ?
C01X C02H C02J C030 177.9(4) . . . . ?
C01Y C021 C023 C01R 100.4(4) . . . . ?
C01Y C029 C02O C03R 117.7(5) . . . . ?
C01Y C029 C02O C03U -0.8(7) . . . . ?
C01Y C029 C02O C041 -122.6(5) . . . . ?
C01Z C022 C02D C02K -1.6(7) . . . . ?
C021 C00Y C013 C01Q -179.2(3) . . . . ?
C021 C00Y C013 C01T -1.4(6) . . . . ?
C021 C01Y C029 C01T -0.7(6) . . . . ?
C021 C01Y C029 C02O -178.9(4) . . . . ?
C022 C01Z C02C C024 -3.4(6) . . . . ?
C022 C01Z C02C C02A 173.8(4) . . . . ?
C022 C02D C02K C024 -0.3(7) . . . . ?
C022 C02D C02K C02Z 179.5(4) . . . . ?
C023 C01R C01V C01G 178.6(4) . . . . ?
C024 C02K C02Z C03C -122.9(5) . . . . ?
C024 C02K C02Z C03I 118.8(5) . . . . ?
C024 C02K C02Z C03N -3.1(7) . . . . ?
C025 C012 C019 O00G 170.4(4) . . . . ?
C025 C012 C019 C01B -9.1(6) . . . . ?
C025 C012 C01O C01X 71.4(5) . . . . ?
C025 C02G C02T C7 -52.7(8) . . . . ?
C025 C02G C02T C6 -176.8(8) . . . . ?
C025 C02G C02T C8 64.6(7) . . . . ?
C025 C02G C02T C6A 102.5(12) . . . . ?
C025 C02G C02T C8A -15.2(11) . . . . ?
C025 C02G C02T C7A -137.4(9) . . . . ?
C026 C01E C01M C01I 71.3(5) . . . . ?
C026 C020 C02I C01J -3.4(6) . . . . ?
C026 C020 C02P C038 -176.3(4) . . . . ?
C026 C020 C02P C03D 64.5(5) . . . . ?
C026 C020 C02P C03J -55.4(6) . . . . ?
C029 C01Y C021 C00Y -0.4(6) . . . . ?
C029 C01Y C021 C023 179.3(4) . . . . ?
C02A C01H C01S C028 175.8(4) . . . . ?
C02C C01Z C022 C01P -171.6(4) . . . . ?
C02C C01Z C022 C02D 3.4(6) . . . . ?
C02C C024 C02K C02D 0.3(7) . . . . ?
C02C C024 C02K C02Z -179.4(4) . . . . ?
C02D C02K C02Z C03C 57.3(6) . . . . ?
C02D C02K C02Z C03I -61.0(6) . . . . ?
C02D C02K C02Z C03N 177.1(5) . . . . ?
C02E C01G C01L C01F -177.3(4) . . . . ?
C02E C01G C01V C01R 176.6(4) . . . . ?
C02F C018 C01D C01B 108.2(4) . . . . ?
C02F C027 C02N C01I -0.3(6) . . . . ?
C02F C027 C032 C03P 59.6(6) . . . . ?
C02F C027 C032 C03W 176.4(5) . . . . ?
C02F C027 C032 C049 -55.1(7) . . . . ?
C02H C02J C02L C01K 0.3(7) . . . . ?
C02H C02J C030 C10 167.3(10) . . . . ?
C02H C02J C030 C9 51.6(10) . . . . ?
C02H C02J C030 C11 -65.1(10) . . . . ?
C02H C02J C030 C10A 136.7(8) . . . . ?
C02H C02J C030 C9A 13.7(13) . . . . ?
C02H C02J C030 C11A -105.0(10) . . . . ?
C02I C020 C026 C01E 3.1(6) . . . . ?
C02I C020 C02P C038 5.5(6) . . . . ?
C02I C020 C02P C03D -113.8(5) . . . . ?
C02I C020 C02P C03J 126.3(5) . . . . ?
C02K C024 C02C C01Z 1.5(6) . . . . ?
C02K C024 C02C C02A -175.7(4) . . . . ?
C02L C01K C01U O00N 176.4(4) . . . . ?
C02L C01K C01U C01X -1.1(6) . . . . ?
C02L C02J C030 C10 -15.0(12) . . . . ?
C02L C02J C030 C9 -130.8(9) . . . . ?
C02L C02J C030 C11 112.6(10) . . . . ?
C02L C02J C030 C10A -45.6(9) . . . . ?
C02L C02J C030 C9A -168.6(11) . . . . ?
C02L C02J C030 C11A 72.6(10) . . . . ?
C02N C01I C01M C01E -98.1(5) . . . . ?
C02N C027 C02F C018 -0.4(6) . . . . ?
C02N C027 C032 C03P -120.3(5) . . . . ?
C02N C027 C032 C03W -3.5(7) . . . . ?
C02N C027 C032 C049 125.0(6) . . . . ?
C02P C020 C026 C01E -175.3(4) . . . . ?
C02P C020 C02I C01J 174.9(4) . . . . ?
C2 N1 C4 O3 177.6(7) . . . . ?
C02Y N015 C040 O03F 179.5(7) . . . . ?
C030 C02J C02L C01K -177.5(4) . . . . ?
C032 C027 C02F C018 179.7(4) . . . . ?
C032 C027 C02N C01I 179.6(4) . . . . ?
C034 N014 C02R O00V -2.9(8) . . . . ?
C03A N015 C040 O03F -3.7(10) . . . . ?
C1 N1 C4 O3 -0.8(11) . . . . ?
C03K N01C C02W O00W -3.8(8) . . . . ?
C03L N014 C02R O00V -174.8(5) . . . . ?
C03O N02B C037 O00R 6.5(9) . . . . ?
C03S N02U C03Q O00S -4.5(11) . . . . ?
C03Y N01C C02W O00W -178.5(5) . . . . ?
C03Z N02S C02V O00T -1.5(9) . . . . ?
C044 N02B C037 O00R -178.3(7) . . . . ?
C045 N02U C03Q O00S 179.5(6) . . . . ?
C048 N039 C03H O00U 4.0(10) . . . . ?
C04A N039 C03H O00U -174.0(6) . . . . ?
C04D N02S C02V O00T -174.6(6) . . . . ?
C19 N3 C12 O1 -1.9(16) . . . . ?
C3 N3 C12 O1 -171.5(8) . . . . ?
C13 N2 C15 O12 178.9(10) . . . . ?
C14 N2 C15 O12 -1(2) . . . . ?
C17 N4 C18 O2 14(2) . . . . ?
C16 N4 C18 O2 -145.8(14) . . . . ?

_smtbx_masks_special_details     ?
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 0.420 0.250 847.4 156.8 '4 C3H7ON'
2 0.000 -0.420 0.750 847.4 156.7 '4 C3H7ON'
3 0.240 0.224 0.305 45.2 1.0 '0 C3H7ON'
4 0.240 0.776 0.805 45.2 1.0 '0 C3H7ON'
5 0.260 0.276 0.695 45.2 0.0 '0 C3H7ON'
6 0.260 0.724 0.195 45.2 0.0 '0 C3H7ON'
7 0.500 -0.080 0.250 847.4 156.8 '4 C3H7ON'
8 0.500 0.080 0.750 847.4 156.7 '4 C3H7ON'
9 0.740 0.276 0.805 45.2 1.0 '0 C3H7ON'
10 0.740 0.724 0.305 45.2 1.0 '0 C3H7ON'
11 0.760 0.224 0.195 45.2 0.0 '0 C3H7ON'
12 0.760 0.776 0.695 45.2 0.0 '0 C3H7ON'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Al6
_database_code_depnum_ccdc_archive 'CCDC 2283848'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_Al6                 
; 
PROBLEM:TRatio Observed / Unique Reflections (too) Low ..        26% Check
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_RINTA01_Al6                 
; 
PROBLEM:The value of Rint is greater than 0.18
            Rint given   0.188 
RESPONSE:The crystal is very small and is thin, stacked together, 
resulting in weak diffraction of the crystal and no diffraction points at high angles.
;
_vrf_PLAT020_Al6                 
; 
PROBLEM:The value of Rint is greater than 0.12
            Rint given   0.188 
RESPONSE:The crystal is very small and is thin, stacked together, 
resulting in weak diffraction of the crystal and no diffraction points at high angles.
;
_vrf_PLAT340_Al6                 
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02979 Ang
RESPONSE:This error is due to the presence of many disordered
tert butyl  groups and solvent molecules in the structure.
;
# end Validation Reply Form
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C188 H246 Al6 N4 O28, 12[C3H7ON]'
_chemical_formula_sum            'C224 H330 Al6 N16 O40'
_chemical_formula_weight         4048.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.830(2)
_cell_length_b                   18.597(3)
_cell_length_c                   20.790(3)
_cell_angle_alpha                110.867(7)
_cell_angle_beta                 111.132(6)
_cell_angle_gamma                93.254(7)
_cell_volume                     5542.1(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      40.764
_cell_measurement_theta_min      2.558
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.0852 after correction.
The Ratio of minimum to maximum transmission is 0.5433.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2299
_diffrn_reflns_av_unetI/netI     0.4308
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52096
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.906
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      170.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5164
_reflns_number_total             20100
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         20100
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.2899
_refine_ls_R_factor_gt           0.1081
_refine_ls_restrained_S_all      0.897
_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)+(0.1179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.3349
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 O009-H009
 0.87 with sigma of 0.01
 Al03-H009
 2.58348 with sigma of 0.02
 Al02-H009
 2.239544 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C17 \\sim C5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C18 \\sim C21 \\sim C19 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C12) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C012(H01C,H01D), C017(H01E,H01F), C01C(H01G,H01H), C01K(H01K,
 H01L), C01Z(H01R,H01T), C024(H02A,H02B), C02C(H02C,H02D)
4.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00V(H00V), C016(H016), C01E(H01I), C01I(H01J),
 C01M(H01P), C01N(H01Q), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C021(H021), C023(H023), C026(H026), C02D(H02E)
4.c Idealised Me refined as rotating group:
 C01L(H01M,H01N,H01O), C02E(H02F,H02G,H02H), C02F(H02I,H02J,H02K), C02H(H02L,
 H02M,H02N), C02I(H02O,H02P,H02Q), C02J(H02R,H02S,H02T), C02K(H02U,H02V,H02W),
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C02P(H02X,H02Y,H), C6(H6A,H6B,H6C), C02S(H02Z,HA,HB), C21(H21A,H21B,H21C),
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C02Z(H02,HC,HD), C030(H03A,
 H03B,H03C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C),
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C),
 C12(H12A,H12B,H12C)
4.d Idealised tetrahedral OH refined as rotating group:
 O007(H007), O008(H008), O00E(H00E), O00H(H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Al01 Al 0.51358(13) 0.41963(17) 0.31305(12) 0.0691(9) Uani 1 1 d . . . . .
Al02 Al 0.44018(13) 0.40002(17) 0.54563(12) 0.0680(9) Uani 1 1 d D . . . .
Al03 Al 0.43870(13) 0.45278(16) 0.41969(12) 0.0673(9) Uani 1 1 d D . . . .
O004 O 0.4386(3) 0.3696(3) 0.3379(2) 0.0704(17) Uani 1 1 d . . . . .
O005 O 0.4385(3) 0.3855(3) 0.2150(3) 0.0741(17) Uani 1 1 d . . . . .
O006 O 0.4922(3) 0.4966(3) 0.6143(2) 0.0665(16) Uani 1 1 d . . . . .
O007 O 0.1991(3) 0.3139(4) 0.2325(3) 0.0816(18) Uani 1 1 d . . . . .
H007 H 0.229520 0.337137 0.218441 0.122 Uiso 1 1 calc R U . . .
O008 O 0.2769(3) 0.4076(4) 0.1894(3) 0.0777(18) Uani 1 1 d . . . . .
H008 H 0.326849 0.400090 0.193355 0.117 Uiso 1 1 calc R U . . .
O009 O 0.3794(3) 0.3952(3) 0.4527(3) 0.0690(16) Uani 1 1 d D . . . .
H009 H 0.3239(9) 0.378(4) 0.440(2) 0.103 Uiso 1 1 d D U . . .
O00A O 0.4649(3) 0.5530(3) 0.4991(2) 0.0646(16) Uani 1 1 d . . . . .
O00B O 0.3458(3) 0.3708(4) 0.5569(3) 0.0751(18) Uani 1 1 d . . . . .
O00C O 0.5933(3) 0.3633(3) 0.3357(3) 0.0724(17) Uani 1 1 d . . . . .
O00D O 0.5897(3) 0.4774(3) 0.2891(3) 0.0721(17) Uani 1 1 d . . . . .
O00E O 0.6092(3) 0.3298(4) 0.4482(3) 0.0761(18) Uani 1 1 d . . . . .
H00E H 0.609183 0.345487 0.414969 0.114 Uiso 1 1 calc R U . . .
O00F O 0.5000(3) 0.3281(3) 0.5526(3) 0.0735(17) Uani 1 1 d . . . . .
O00G O 0.3299(3) 0.4719(4) 0.3668(3) 0.0743(18) Uani 1 1 d . . . . .
O00H O 0.2107(3) 0.2941(4) 0.3602(3) 0.0823(19) Uani 1 1 d . . . . .
H00H H 0.237104 0.287533 0.331776 0.123 Uiso 1 1 calc R U . . .
N00I N 0.7131(4) 0.5247(5) 0.2845(4) 0.087(2) Uani 1 1 d . . . . .
N00J N 0.2339(5) 0.5397(5) 0.3197(4) 0.085(2) Uani 1 1 d . . . . .
C00K C 0.1435(4) 0.2169(6) 0.4047(4) 0.065(3) Uani 1 1 d . . . . .
C00L C 0.2368(4) 0.2776(5) 0.5477(4) 0.066(2) Uani 1 1 d . . . . .
C00M C 0.8429(5) 0.2631(6) 0.5405(5) 0.073(3) Uani 1 1 d . . . . .
C00N C 0.0707(5) 0.2912(6) 0.1189(4) 0.070(3) Uani 1 1 d . . . . .
C00O C 0.1409(5) 0.1584(6) 0.2792(5) 0.074(3) Uani 1 1 d . . . . .
C00P C 0.0297(5) 0.1408(6) 0.1033(4) 0.078(3) Uani 1 1 d . . . . .
H00P H 0.015194 0.087761 0.096768 0.093 Uiso 1 1 calc R U . . .
C00Q C 0.3826(4) 0.3131(5) 0.6475(4) 0.065(2) Uani 1 1 d . . . . .
C00R C 0.7628(5) 0.2297(5) 0.5358(4) 0.077(3) Uani 1 1 d . . . . .
H00R H 0.760919 0.188793 0.552905 0.092 Uiso 1 1 calc R U . . .
C00S C 0.1447(5) 0.3974(5) 0.0895(4) 0.067(2) Uani 1 1 d . . . . .
C00T C 0.7649(5) 0.3458(5) 0.4827(4) 0.067(2) Uani 1 1 d . . . . .
C00U C 0.2333(5) 0.4163(5) 0.1215(4) 0.066(2) Uani 1 1 d . . . . .
C00V C -0.0020(5) 0.2423(6) 0.0631(4) 0.073(3) Uani 1 1 d . . . . .
H00V H -0.038590 0.261701 0.029139 0.088 Uiso 1 1 calc R U . . .
C00W C 0.5108(5) 0.3179(6) 0.1342(4) 0.073(3) Uani 1 1 d . . . . .
C00X C 0.7944(6) 0.3120(6) 0.2655(5) 0.085(3) Uani 1 1 d . . . . .
C00Y C 0.6595(5) 0.3463(6) 0.3125(5) 0.077(3) Uani 1 1 d . . . . .
C00Z C 0.2806(5) 0.4482(5) 0.0934(4) 0.068(2) Uani 1 1 d . . . . .
C2 C 0.9242(5) 0.2340(7) 0.5724(6) 0.090(3) Uani 1 1 d . U . . .
C011 C 0.6005(4) 0.2164(5) 0.5039(4) 0.067(2) Uani 1 1 d . . . . .
H01A H 0.593248 0.158378 0.482192 0.081 Uiso 1 1 calc R U . . .
H01B H 0.551084 0.230075 0.470185 0.081 Uiso 1 1 calc R U . . .
C012 C 0.7666(4) 0.4049(5) 0.4494(4) 0.068(3) Uani 1 1 d . . . . .
H01C H 0.825520 0.439316 0.475523 0.082 Uiso 1 1 calc R U . . .
H01D H 0.724839 0.438407 0.458462 0.082 Uiso 1 1 calc R U . . .
C013 C 0.6864(4) 0.2544(5) 0.5070(4) 0.066(2) Uani 1 1 d . . . . .
C014 C 0.2701(5) 0.2164(6) 0.6389(4) 0.080(3) Uani 1 1 d . . . . .
C015 C 0.5389(5) 0.3161(6) 0.6718(5) 0.076(3) Uani 1 1 d . . . . .
C016 C 0.2327(5) 0.4488(5) 0.0229(4) 0.075(3) Uani 1 1 d . . . . .
H016 H 0.264285 0.467686 0.000261 0.090 Uiso 1 1 calc R U . . .
C017 C 0.3795(4) 0.4796(5) 0.1337(4) 0.073(3) Uani 1 1 d . . . . .
H01E H 0.394591 0.524097 0.121680 0.087 Uiso 1 1 calc R U . . .
H01F H 0.396523 0.500341 0.188856 0.087 Uiso 1 1 calc R U . . .
C018 C 0.5980(5) 0.2434(6) 0.5824(5) 0.077(3) Uani 1 1 d . . . . .
C019 C -0.0280(5) 0.1654(7) 0.0513(4) 0.080(3) Uani 1 1 d . . . . .
C01A C 0.4308(5) 0.4198(6) 0.1131(4) 0.073(3) Uani 1 1 d . . . . .
C01B C 0.1657(5) 0.2210(6) 0.3469(5) 0.071(3) Uani 1 1 d . . . . .
C01C C 0.1717(5) 0.2867(5) 0.4808(4) 0.070(2) Uani 1 1 d . . . . .
H01G H 0.196620 0.333799 0.476978 0.085 Uiso 1 1 calc R U . . .
H01H H 0.119019 0.296993 0.490298 0.085 Uiso 1 1 calc R U . . .
C01D C 0.3236(5) 0.3189(5) 0.5832(4) 0.064(2) Uani 1 1 d . . . . .
C01E C 0.4510(5) 0.4037(6) 0.0488(4) 0.076(3) Uani 1 1 d . . . . .
H01I H 0.429718 0.432573 0.018850 0.091 Uiso 1 1 calc R U . . .
C01F C 0.1245(5) 0.2637(7) 0.1696(4) 0.079(3) Uani 1 1 d . . . . .
C01G C 0.6873(5) 0.3103(6) 0.4780(4) 0.078(3) Uani 1 1 d . . . . .
C01I C 0.5912(5) 0.2879(6) 0.7222(5) 0.086(3) Uani 1 1 d . . . . .
H01J H 0.589732 0.304061 0.770457 0.104 Uiso 1 1 calc R U . . .
C01J C 0.1050(5) 0.1872(6) 0.1627(4) 0.070(3) Uani 1 1 d . . . . .
C01K C 0.0887(5) 0.3758(6) 0.1291(4) 0.079(3) Uani 1 1 d . . . . .
H01K H 0.118658 0.408896 0.183822 0.095 Uiso 1 1 calc R U . . .
H01L H 0.031992 0.390838 0.110526 0.095 Uiso 1 1 calc R U . . .
C01L C -0.1319(5) 0.0337(6) -0.0068(5) 0.101(3) Uani 1 1 d . . . . .
H01M H -0.087519 0.003051 -0.012475 0.152 Uiso 1 1 calc R U . . .
H01N H -0.189176 0.003491 -0.046573 0.152 Uiso 1 1 calc R U . . .
H01O H -0.132890 0.044774 0.042603 0.152 Uiso 1 1 calc R U . . .
C01M C 0.8396(5) 0.3198(6) 0.5122(4) 0.072(3) Uani 1 1 d . . . . .
H01P H 0.892053 0.342647 0.513057 0.087 Uiso 1 1 calc R U . . .
C01N C 0.1026(5) 0.4025(6) 0.0224(4) 0.084(3) Uani 1 1 d . . . . .
H01Q H 0.040640 0.390238 0.000074 0.101 Uiso 1 1 calc R U . . .
C01O C 0.6408(5) 0.3018(5) 0.2369(4) 0.069(3) Uani 1 1 d . . . . .
C01P C 0.5462(5) 0.2961(6) 0.5999(5) 0.078(3) Uani 1 1 d . . . . .
C01Q C 0.7441(5) 0.3683(5) 0.3662(5) 0.069(2) Uani 1 1 d . . . . .
C01R C 0.4613(5) 0.3739(6) 0.1548(5) 0.078(3) Uani 1 1 d . . . . .
C01S C 0.8125(5) 0.3517(6) 0.3411(5) 0.090(3) Uani 1 1 d . . . . .
H01S H 0.871375 0.368244 0.377094 0.108 Uiso 1 1 calc R U . . .
C01T C 0.4991(6) 0.3494(6) 0.0267(5) 0.078(3) Uani 1 1 d . . . . .
C01U C 0.0935(5) 0.1475(6) 0.3899(5) 0.079(3) Uani 1 1 d . . . . .
H01U H 0.075362 0.144756 0.427470 0.094 Uiso 1 1 calc R U . . .
C01V C 0.2140(4) 0.2259(5) 0.5763(4) 0.071(3) Uani 1 1 d . . . . .
H01V H 0.156180 0.195289 0.551027 0.086 Uiso 1 1 calc R U . . .
C01W C 0.3113(6) 0.5218(6) 0.3384(5) 0.090(3) Uani 1 1 d . . . . .
H01W H 0.354853 0.547323 0.330139 0.108 Uiso 1 1 calc R U . . .
C01X C 0.3550(5) 0.2622(6) 0.6733(5) 0.084(3) Uani 1 1 d . . . . .
H01X H 0.395493 0.257746 0.716764 0.101 Uiso 1 1 calc R U . . .
C01Y C 0.7092(6) 0.2846(6) 0.2144(5) 0.090(3) Uani 1 1 d . . . . .
H01Y H 0.696278 0.253551 0.162961 0.107 Uiso 1 1 calc R U . . .
C01Z C 0.4733(4) 0.3625(5) 0.6907(4) 0.078(3) Uani 1 1 d . . . . .
H01R H 0.488210 0.381181 0.745447 0.093 Uiso 1 1 calc R U . . .
H01T H 0.476133 0.409171 0.678616 0.093 Uiso 1 1 calc R U . . .
C020 C 0.0675(6) 0.0802(7) 0.3225(6) 0.084(3) Uani 1 1 d . . . . .
C021 C 0.6690(6) 0.5034(5) 0.3197(4) 0.079(3) Uani 1 1 d . . . . .
H021 H 0.700201 0.508629 0.369918 0.095 Uiso 1 1 calc R U . . .
C022 C 0.1468(5) 0.4252(5) -0.0150(4) 0.076(3) Uani 1 1 d . . . . .
C023 C 0.0928(5) 0.0871(6) 0.2687(5) 0.076(3) Uani 1 1 d . . . . .
H023 H 0.077457 0.042337 0.222794 0.091 Uiso 1 1 calc R U . . .
C024 C 0.5476(5) 0.2703(5) 0.1800(4) 0.078(3) Uani 1 1 d . . . . .
H02A H 0.510612 0.266423 0.206850 0.093 Uiso 1 1 calc R U . . .
H02B H 0.542797 0.216250 0.144519 0.093 Uiso 1 1 calc R U . . .
C025 C 0.5208(6) 0.3357(8) -0.0413(5) 0.098(3) Uani 1 1 d . . . . .
C026 C 0.5287(5) 0.3078(6) 0.0716(4) 0.080(3) Uani 1 1 d . . . . .
H026 H 0.562867 0.270655 0.058812 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2429(6) 0.1600(8) 0.6699(6) 0.107(4) Uani 1 1 d . U . . .
C20 C 0.0996(6) 0.4290(10) -0.0912(6) 0.127(4) Uani 1 1 d . U . . .
C029 C 0.6449(6) 0.2379(7) 0.7061(5) 0.098(3) Uani 1 1 d . . . . .
C22 C 0.0116(7) 0.0041(7) 0.3068(6) 0.102(3) Uani 1 1 d . . . . .
C02B C -0.1103(6) 0.1112(7) -0.0132(5) 0.093(3) Uani 1 1 d . . . . .
C02C C 0.1685(5) 0.1561(6) 0.2163(5) 0.083(3) Uani 1 1 d . . . . .
H02C H 0.170126 0.101352 0.187289 0.100 Uiso 1 1 calc R U . . .
H02D H 0.227999 0.188770 0.238737 0.100 Uiso 1 1 calc R U . . .
C02D C 0.6463(5) 0.2142(6) 0.6338(5) 0.087(3) Uani 1 1 d . . . . .
H02E H 0.680864 0.177768 0.620209 0.104 Uiso 1 1 calc R U . . .
C02E C -0.1884(5) 0.1492(6) -0.0192(5) 0.110(4) Uani 1 1 d . . . . .
H02F H -0.191514 0.170553 0.030047 0.165 Uiso 1 1 calc R U . . .
H02G H -0.241733 0.109721 -0.056159 0.165 Uiso 1 1 calc R U . . .
H02H H -0.182600 0.191888 -0.035473 0.165 Uiso 1 1 calc R U . . .
C02F C -0.0975(5) 0.0921(6) -0.0885(5) 0.100(3) Uani 1 1 d . . . . .
H02I H -0.084225 0.141247 -0.093633 0.149 Uiso 1 1 calc R U . . .
H02J H -0.151038 0.058360 -0.131461 0.149 Uiso 1 1 calc R U . . .
H02K H -0.049174 0.064801 -0.087191 0.149 Uiso 1 1 calc R U . . .
C02G C 0.8687(6) 0.2969(8) 0.2384(5) 0.096(3) Uani 1 1 d . . . . .
C02H C 0.8087(5) 0.5616(6) 0.3264(6) 0.113(4) Uani 1 1 d . . . . .
H02L H 0.818154 0.615819 0.330485 0.170 Uiso 1 1 calc R U . . .
H02M H 0.840813 0.531251 0.299107 0.170 Uiso 1 1 calc R U . . .
H02N H 0.829493 0.561816 0.377004 0.170 Uiso 1 1 calc R U . . .
C02I C 0.2160(6) 0.5966(6) 0.2871(6) 0.130(4) Uani 1 1 d . . . . .
H02O H 0.196351 0.638934 0.317843 0.194 Uiso 1 1 calc R U . . .
H02P H 0.170282 0.570971 0.235798 0.194 Uiso 1 1 calc R U . . .
H02Q H 0.269070 0.618787 0.285386 0.194 Uiso 1 1 calc R U . . .
C02J C 0.6686(5) 0.5171(7) 0.2087(5) 0.126(5) Uani 1 1 d . . . . .
H02R H 0.689840 0.478849 0.175838 0.189 Uiso 1 1 calc R U . . .
H02S H 0.679524 0.568300 0.206500 0.189 Uiso 1 1 calc R U . . .
H02T H 0.605851 0.498956 0.191904 0.189 Uiso 1 1 calc R U . . .
C02K C 0.1797(7) 0.0863(7) 0.6050(6) 0.131(4) Uani 1 1 d . . . . .
H02U H 0.165934 0.048871 0.624703 0.196 Uiso 1 1 calc R U . . .
H02V H 0.206394 0.062112 0.569927 0.196 Uiso 1 1 calc R U . . .
H02W H 0.126009 0.100423 0.578411 0.196 Uiso 1 1 calc R U . . .
C4 C 0.9342(5) 0.2260(7) 0.6429(5) 0.118(4) Uani 1 1 d . U . . .
H4A H 0.928842 0.275044 0.678236 0.177 Uiso 1 1 calc R U . . .
H4B H 0.991579 0.214921 0.665389 0.177 Uiso 1 1 calc R U . . .
H4C H 0.888630 0.182589 0.631716 0.177 Uiso 1 1 calc R U . . .
C9 C 0.0238(6) -0.0058(7) 0.3812(5) 0.120(4) Uani 1 1 d . . . . .
H9A H 0.003908 0.036278 0.411943 0.179 Uiso 1 1 calc R U . . .
H9B H 0.085551 -0.002986 0.409553 0.179 Uiso 1 1 calc R U . . .
H9C H -0.010466 -0.057024 0.368788 0.179 Uiso 1 1 calc R U . . .
C10 C 0.6188(6) 0.3784(7) -0.0092(6) 0.131(4) Uani 1 1 d . U . . .
H10A H 0.655225 0.360012 0.027994 0.197 Uiso 1 1 calc R U . . .
H10B H 0.624453 0.435387 0.014852 0.197 Uiso 1 1 calc R U . . .
H10C H 0.637844 0.366268 -0.050561 0.197 Uiso 1 1 calc R U . . .
C13 C 0.5093(7) 0.2512(8) -0.0836(6) 0.122(4) Uani 1 1 d . U . . .
H13A H 0.525689 0.242748 -0.126069 0.183 Uiso 1 1 calc R U . . .
H13B H 0.448193 0.225434 -0.102711 0.183 Uiso 1 1 calc R U . . .
H13C H 0.546442 0.228900 -0.050474 0.183 Uiso 1 1 calc R U . . .
C02P C 0.1637(5) 0.5063(6) 0.3360(5) 0.113(4) Uani 1 1 d . . . . .
H02X H 0.181853 0.465053 0.353618 0.170 Uiso 1 1 calc R U . . .
H02Y H 0.109706 0.483752 0.290030 0.170 Uiso 1 1 calc R U . . .
H H 0.153644 0.548212 0.375173 0.170 Uiso 1 1 calc R U . . .
C6 C 0.4636(6) 0.3706(6) -0.0942(5) 0.105(3) Uani 1 1 d . U . . .
H6A H 0.478420 0.428243 -0.068705 0.158 Uiso 1 1 calc R U . . .
H6B H 0.402046 0.351616 -0.107244 0.158 Uiso 1 1 calc R U . . .
H6C H 0.474113 0.354313 -0.140224 0.158 Uiso 1 1 calc R U . . .
C02S C 0.8618(6) 0.2119(9) 0.2042(7) 0.135(5) Uani 1 1 d . . . . .
H02Z H 0.905070 0.201206 0.182608 0.202 Uiso 1 1 calc R U . . .
HA H 0.803219 0.186756 0.164380 0.202 Uiso 1 1 calc R U . . .
HB H 0.872587 0.190733 0.242855 0.202 Uiso 1 1 calc R U . . .
C21 C 0.1381(6) 0.3933(9) -0.1409(6) 0.156(5) Uani 1 1 d . U . . .
H21A H 0.134170 0.337653 -0.149543 0.234 Uiso 1 1 calc R U . . .
H21B H 0.199471 0.419844 -0.118914 0.234 Uiso 1 1 calc R U . . .
H21C H 0.107490 0.397658 -0.188949 0.234 Uiso 1 1 calc R U . . .
C8 C -0.0847(7) 0.0093(8) 0.2689(7) 0.180(7) Uani 1 1 d . . . . .
H8A H -0.122968 -0.029966 0.271925 0.271 Uiso 1 1 calc R U . . .
H8B H -0.099483 -0.001004 0.215846 0.271 Uiso 1 1 calc R U . . .
H8C H -0.092508 0.062047 0.294876 0.271 Uiso 1 1 calc R U . . .
C1 C 0.9256(7) 0.1571(8) 0.5163(7) 0.153(5) Uani 1 1 d . U . . .
H1A H 0.872700 0.118479 0.499920 0.230 Uiso 1 1 calc R U . . .
H1B H 0.976943 0.138159 0.539608 0.230 Uiso 1 1 calc R U . . .
H1C H 0.928110 0.164424 0.472571 0.230 Uiso 1 1 calc R U . . .
C3 C 1.0056(6) 0.2936(8) 0.5948(7) 0.153(5) Uani 1 1 d . U . . .
H3A H 1.006638 0.298667 0.549796 0.229 Uiso 1 1 calc R U . . .
H3B H 1.057507 0.275625 0.618656 0.229 Uiso 1 1 calc R U . . .
H3C H 1.004870 0.344799 0.630423 0.229 Uiso 1 1 calc R U . . .
C11 C 0.7020(8) 0.2073(9) 0.7622(8) 0.138(4) Uani 1 1 d . U . . .
C02Z C 0.9603(6) 0.3323(8) 0.3002(7) 0.155(5) Uani 1 1 d . . . . .
H02 H 0.975097 0.300336 0.329819 0.232 Uiso 1 1 calc R U . . .
HC H 0.962855 0.386126 0.333186 0.232 Uiso 1 1 calc R U . . .
HD H 1.001963 0.333089 0.277384 0.232 Uiso 1 1 calc R U . . .
C030 C 0.8601(6) 0.3309(7) 0.1798(6) 0.130(4) Uani 1 1 d . . . . .
H03A H 0.899541 0.312229 0.155499 0.195 Uiso 1 1 calc R U . . .
H03B H 0.875251 0.388578 0.204657 0.195 Uiso 1 1 calc R U . . .
H03C H 0.799879 0.313859 0.141648 0.195 Uiso 1 1 calc R U . . .
C18 C 0.0033(6) 0.4127(8) -0.1177(6) 0.156(4) Uani 1 1 d . U . . .
H18A H -0.022650 0.427225 -0.160494 0.234 Uiso 1 1 calc R U . . .
H18B H -0.012439 0.443544 -0.076654 0.234 Uiso 1 1 calc R U . . .
H18C H -0.018475 0.356454 -0.133485 0.234 Uiso 1 1 calc R U . . .
C15 C 0.1944(7) 0.2025(8) 0.7181(6) 0.160(5) Uani 1 1 d . U . . .
H15A H 0.146923 0.220631 0.688182 0.239 Uiso 1 1 calc R U . . .
H15B H 0.235200 0.247837 0.762729 0.239 Uiso 1 1 calc R U . . .
H15C H 0.170286 0.165981 0.734023 0.239 Uiso 1 1 calc R U . . .
C19 C 0.1162(8) 0.5196(10) -0.0781(7) 0.178(5) Uani 1 1 d . U . . .
H19A H 0.178481 0.543338 -0.048892 0.267 Uiso 1 1 calc R U . . .
H19B H 0.083129 0.547529 -0.050449 0.267 Uiso 1 1 calc R U . . .
H19C H 0.097079 0.523521 -0.126979 0.267 Uiso 1 1 calc R U . . .
C14 C 0.3173(7) 0.1460(8) 0.7251(7) 0.169(5) Uani 1 1 d . U . . .
H14A H 0.295954 0.118727 0.750225 0.253 Uiso 1 1 calc R U . . .
H14B H 0.356247 0.196451 0.762776 0.253 Uiso 1 1 calc R U . . .
H14C H 0.349221 0.113364 0.699172 0.253 Uiso 1 1 calc R U . . .
C7 C 0.0287(10) -0.0688(8) 0.2567(8) 0.194(7) Uani 1 1 d . . . . .
H7A H 0.091609 -0.066173 0.274343 0.291 Uiso 1 1 calc R U . . .
H7B H 0.005221 -0.072525 0.204808 0.291 Uiso 1 1 calc R U . . .
H7C H 0.000272 -0.115307 0.258211 0.291 Uiso 1 1 calc R U . . .
C5 C 0.6515(8) 0.1634(9) 0.7842(8) 0.188(5) Uani 1 1 d . U . . .
H5A H 0.606830 0.191308 0.794391 0.282 Uiso 1 1 calc R U . . .
H5B H 0.689851 0.157949 0.829787 0.282 Uiso 1 1 calc R U . . .
H5C H 0.623431 0.111101 0.743407 0.282 Uiso 1 1 calc R U . . .
C17 C 0.7752(8) 0.1766(9) 0.7476(7) 0.183(5) Uani 1 1 d . U . . .
H17A H 0.755433 0.120666 0.713691 0.274 Uiso 1 1 calc R U . . .
H17B H 0.822057 0.183033 0.795332 0.274 Uiso 1 1 calc R U . . .
H17C H 0.796978 0.205794 0.724190 0.274 Uiso 1 1 calc R U . . .
C12 C 0.7465(10) 0.2768(10) 0.8371(9) 0.223(7) Uani 1 1 d . U . . .
H12A H 0.804630 0.298117 0.843208 0.335 Uiso 1 1 calc R U . . .
H12B H 0.752017 0.259927 0.877869 0.335 Uiso 1 1 calc R U . . .
H12C H 0.711921 0.317536 0.839021 0.335 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Al01 Al03 2.831(3) . ?
Al01 O004 1.845(5) . ?
Al01 O005 1.812(5) . ?
Al01 O006 1.780(6) 2_666 ?
Al01 O00C 1.781(6) . ?
Al01 O00D 1.930(5) . ?
Al02 O006 1.767(6) . ?
Al02 O009 1.796(5) . ?
Al02 O00A 2.381(5) 2_666 ?
Al02 O00B 1.770(5) . ?
Al02 O00F 1.735(6) . ?
Al03 Al03 2.989(4) 2_666 ?
Al03 O004 1.846(6) . ?
Al03 O006 1.918(5) 2_666 ?
Al03 O009 1.873(5) . ?
Al03 O00A 1.916(5) 2_666 ?
Al03 O00A 1.893(6) . ?
Al03 O00G 1.894(6) . ?
O005 C01R 1.387(9) . ?
O007 H007 0.8400 . ?
O007 C01F 1.404(8) . ?
O008 H008 0.8400 . ?
O008 C00U 1.410(8) . ?
O009 H009 0.877(9) . ?
O00B C01D 1.361(8) . ?
O00C C00Y 1.376(8) . ?
O00D C021 1.232(8) . ?
O00E H00E 0.8400 . ?
O00E C01G 1.368(9) . ?
O00F C01P 1.359(9) . ?
O00G C01W 1.264(10) . ?
O00H H00H 0.8400 . ?
O00H C01B 1.402(9) . ?
N00I C021 1.345(9) . ?
N00I C02H 1.502(9) . ?
N00I C02J 1.428(9) . ?
N00J C01W 1.317(10) . ?
N00J C02I 1.439(11) . ?
N00J C02P 1.503(10) . ?
C00K C01B 1.405(10) . ?
C00K C01C 1.529(11) . ?
C00K C01U 1.371(10) . ?
C00L C01C 1.502(9) . ?
C00L C01D 1.399(9) . ?
C00L C01V 1.399(10) . ?
C00M C00R 1.407(10) . ?
C00M C2 1.515(11) . ?
C00M C01M 1.371(10) . ?
C00N C00V 1.330(10) . ?
C00N C01F 1.394(11) . ?
C00N C01K 1.508(11) . ?
C00O C01B 1.365(11) . ?
C00O C023 1.416(11) . ?
C00O C02C 1.526(10) . ?
C00P H00P 0.9500 . ?
C00P C019 1.403(10) . ?
C00P C01J 1.365(10) . ?
C00Q C01D 1.393(9) . ?
C00Q C01X 1.378(10) . ?
C00Q C01Z 1.498(9) . ?
C00R H00R 0.9500 . ?
C00R C013 1.390(10) . ?
C00S C00U 1.359(9) . ?
C00S C01K 1.573(10) . ?
C00S C01N 1.360(9) . ?
C00T C012 1.496(10) . ?
C00T C01G 1.386(10) . ?
C00T C01M 1.385(10) . ?
C00U C00Z 1.362(9) . ?
C00V H00V 0.9500 . ?
C00V C019 1.377(11) . ?
C00W C01R 1.414(12) . ?
C00W C024 1.520(11) . ?
C00W C026 1.391(10) . ?
C00X C01S 1.383(11) . ?
C00X C01Y 1.370(10) . ?
C00X C02G 1.547(11) . ?
C00Y C01O 1.394(10) . ?
C00Y C01Q 1.379(10) . ?
C00Z C016 1.401(9) . ?
C00Z C017 1.533(9) . ?
C2 C4 1.476(11) . ?
C2 C1 1.497(14) . ?
C2 C3 1.522(12) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C013 1.542(9) . ?
C011 C018 1.545(10) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 C01Q 1.502(10) . ?
C013 C01G 1.376(11) . ?
C014 C01V 1.383(9) . ?
C014 C01X 1.402(10) . ?
C014 C16 1.538(11) . ?
C015 C01I 1.387(10) . ?
C015 C01P 1.460(11) . ?
C015 C01Z 1.515(11) . ?
C016 H016 0.9500 . ?
C016 C022 1.329(9) . ?
C017 H01E 0.9900 . ?
C017 H01F 0.9900 . ?
C017 C01A 1.484(11) . ?
C018 C01P 1.386(12) . ?
C018 C02D 1.391(10) . ?
C019 C02B 1.507(12) . ?
C01A C01E 1.430(10) . ?
C01A C01R 1.415(11) . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?
C01E H01I 0.9500 . ?
C01E C01T 1.384(11) . ?
C01F C01J 1.386(11) . ?
C01I H01J 0.9500 . ?
C01I C029 1.372(12) . ?
C01J C02C 1.546(10) . ?
C01K H01K 0.9900 . ?
C01K H01L 0.9900 . ?
C01L H01M 0.9800 . ?
C01L H01N 0.9800 . ?
C01L H01O 0.9800 . ?
C01L C02B 1.530(12) . ?
C01M H01P 0.9500 . ?
C01N H01Q 0.9500 . ?
C01N C022 1.397(10) . ?
C01O C01Y 1.404(10) . ?
C01O C024 1.505(10) . ?
C01Q C01S 1.432(10) . ?
C01S H01S 0.9500 . ?
C01T C025 1.523(11) . ?
C01T C026 1.393(11) . ?
C01U H01U 0.9500 . ?
C01U C020 1.403(12) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01R 0.9900 . ?
C01Z H01T 0.9900 . ?
C020 C023 1.373(11) . ?
C020 C22 1.513(12) . ?
C021 H021 0.9500 . ?
C022 C20 1.524(11) . ?
C023 H023 0.9500 . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C025 C10 1.575(12) . ?
C025 C13 1.462(13) . ?
C025 C6 1.541(12) . ?
C026 H026 0.9500 . ?
C16 C02K 1.521(14) . ?
C16 C15 1.548(15) . ?
C16 C14 1.473(12) . ?
C20 C21 1.403(14) . ?
C20 C18 1.484(12) . ?
C20 C19 1.600(17) . ?
C029 C02D 1.418(11) . ?
C029 C11 1.528(13) . ?
C22 C9 1.565(12) . ?
C22 C8 1.552(13) . ?
C22 C7 1.504(14) . ?
C02B C02E 1.513(12) . ?
C02B C02F 1.575(11) . ?
C02C H02C 0.9900 . ?
C02C H02D 0.9900 . ?
C02D H02E 0.9500 . ?
C02E H02F 0.9800 . ?
C02E H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02F H02I 0.9800 . ?
C02F H02J 0.9800 . ?
C02F H02K 0.9800 . ?
C02G C02S 1.461(14) . ?
C02G C02Z 1.522(13) . ?
C02G C030 1.529(13) . ?
C02H H02L 0.9800 . ?
C02H H02M 0.9800 . ?
C02H H02N 0.9800 . ?
C02I H02O 0.9800 . ?
C02I H02P 0.9800 . ?
C02I H02Q 0.9800 . ?
C02J H02R 0.9800 . ?
C02J H02S 0.9800 . ?
C02J H02T 0.9800 . ?
C02K H02U 0.9800 . ?
C02K H02V 0.9800 . ?
C02K H02W 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C02P H02X 0.9800 . ?
C02P H02Y 0.9800 . ?
C02P H 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C02S H02Z 0.9800 . ?
C02S HA 0.9800 . ?
C02S HB 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C5 1.436(15) . ?
C11 C17 1.470(14) . ?
C11 C12 1.508(18) . ?
C02Z H02 0.9800 . ?
C02Z HC 0.9800 . ?
C02Z HD 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
O004 Al01 Al03 39.94(18) . . ?
O004 Al01 O00D 176.7(3) . . ?
O005 Al01 Al03 116.48(18) . . ?
O005 Al01 O004 94.0(2) . . ?
O005 Al01 O00D 86.4(2) . . ?
O006 Al01 Al03 41.89(16) 2_666 . ?
O006 Al01 O004 81.6(2) 2_666 . ?
O006 Al01 O005 122.8(3) 2_666 . ?
O006 Al01 O00C 120.1(2) 2_666 . ?
O006 Al01 O00D 95.5(3) 2_666 . ?
O00C Al01 Al03 107.92(18) . . ?
O00C Al01 O004 92.9(3) . . ?
O00C Al01 O005 117.0(3) . . ?
O00C Al01 O00D 89.8(2) . . ?
O00D Al01 Al03 137.3(2) . . ?
O006 Al02 O009 113.9(3) . . ?
O006 Al02 O00A 75.5(2) . 2_666 ?
O006 Al02 O00B 108.1(3) . . ?
O009 Al02 O00A 69.71(18) . 2_666 ?
O00B Al02 O009 93.7(2) . . ?
O00B Al02 O00A 162.6(2) . 2_666 ?
O00F Al02 O006 115.6(3) . . ?
O00F Al02 O009 117.2(3) . . ?
O00F Al02 O00A 88.0(2) . 2_666 ?
O00F Al02 O00B 104.9(3) . . ?
Al01 Al03 Al03 115.83(11) . 2_666 ?
O004 Al03 Al01 39.92(15) . . ?
O004 Al03 Al03 137.1(2) . 2_666 ?
O004 Al03 O006 78.0(2) . 2_666 ?
O004 Al03 O009 97.9(3) . . ?
O004 Al03 O00A 101.4(2) . 2_666 ?
O004 Al03 O00A 163.0(2) . . ?
O004 Al03 O00G 95.8(2) . . ?
O006 Al03 Al01 38.29(17) 2_666 . ?
O006 Al03 Al03 90.83(17) 2_666 2_666 ?
O009 Al03 Al01 137.0(2) . . ?
O009 Al03 Al03 88.85(17) . 2_666 ?
O009 Al03 O006 173.6(3) . 2_666 ?
O009 Al03 O00A 80.0(2) . 2_666 ?
O009 Al03 O00A 98.3(2) . . ?
O009 Al03 O00G 87.6(2) . . ?
O00A Al03 Al01 123.20(17) . . ?
O00A Al03 Al01 97.97(17) 2_666 . ?
O00A Al03 Al03 38.04(17) 2_666 2_666 ?
O00A Al03 Al03 38.58(15) . 2_666 ?
O00A Al03 O006 95.9(2) 2_666 2_666 ?
O00A Al03 O006 85.4(2) . 2_666 ?
O00A Al03 O00A 76.6(3) . 2_666 ?
O00G Al03 Al01 101.88(18) . . ?
O00G Al03 Al03 126.9(2) . 2_666 ?
O00G Al03 O006 97.8(2) . 2_666 ?
O00G Al03 O00A 159.9(2) . 2_666 ?
O00G Al03 O00A 89.8(2) . . ?
Al01 O004 Al03 100.1(3) . . ?
C01R O005 Al01 125.9(4) . . ?
Al01 O006 Al03 99.8(3) 2_666 2_666 ?
Al02 O006 Al01 146.3(3) . 2_666 ?
Al02 O006 Al03 109.6(3) . 2_666 ?
C01F O007 H007 109.5 . . ?
C00U O008 H008 109.5 . . ?
Al02 O009 Al03 115.2(2) . . ?
Al02 O009 H009 108.7(16) . . ?
Al03 O009 H009 132.9(19) . . ?
Al03 O00A Al02 88.8(2) . 2_666 ?
Al03 O00A Al02 91.65(17) 2_666 2_666 ?
Al03 O00A Al03 103.4(3) . 2_666 ?
C01D O00B Al02 134.2(5) . . ?
C00Y O00C Al01 131.0(5) . . ?
C021 O00D Al01 131.8(5) . . ?
C01G O00E H00E 109.5 . . ?
C01P O00F Al02 144.5(6) . . ?
C01W O00G Al03 131.3(5) . . ?
C01B O00H H00H 109.5 . . ?
C021 N00I C02H 120.0(7) . . ?
C021 N00I C02J 120.4(7) . . ?
C02J N00I C02H 119.5(6) . . ?
C01W N00J C02I 120.5(8) . . ?
C01W N00J C02P 121.8(8) . . ?
C02I N00J C02P 117.6(8) . . ?
C01B C00K C01C 122.4(8) . . ?
C01U C00K C01B 117.2(8) . . ?
C01U C00K C01C 120.4(7) . . ?
C01D C00L C01C 121.7(7) . . ?
C01D C00L C01V 116.9(7) . . ?
C01V C00L C01C 121.4(6) . . ?
C00R C00M C2 120.0(8) . . ?
C01M C00M C00R 115.4(8) . . ?
C01M C00M C2 124.5(7) . . ?
C00V C00N C01F 118.3(9) . . ?
C00V C00N C01K 119.4(8) . . ?
C01F C00N C01K 122.1(8) . . ?
C01B C00O C023 117.9(8) . . ?
C01B C00O C02C 125.1(9) . . ?
C023 C00O C02C 116.7(8) . . ?
C019 C00P H00P 117.5 . . ?
C01J C00P H00P 117.5 . . ?
C01J C00P C019 125.0(9) . . ?
C01D C00Q C01Z 122.4(7) . . ?
C01X C00Q C01D 118.3(7) . . ?
C01X C00Q C01Z 119.2(7) . . ?
C00M C00R H00R 118.9 . . ?
C013 C00R C00M 122.2(8) . . ?
C013 C00R H00R 118.9 . . ?
C00U C00S C01K 123.2(6) . . ?
C00U C00S C01N 118.2(7) . . ?
C01N C00S C01K 118.5(7) . . ?
C01G C00T C012 120.9(7) . . ?
C01M C00T C012 120.6(7) . . ?
C01M C00T C01G 118.2(8) . . ?
C00S C00U O008 118.0(6) . . ?
C00S C00U C00Z 122.7(7) . . ?
C00Z C00U O008 119.2(6) . . ?
C00N C00V H00V 117.7 . . ?
C00N C00V C019 124.5(9) . . ?
C019 C00V H00V 117.7 . . ?
C01R C00W C024 121.9(7) . . ?
C026 C00W C01R 119.2(8) . . ?
C026 C00W C024 118.9(9) . . ?
C01S C00X C02G 121.0(8) . . ?
C01Y C00X C01S 119.0(8) . . ?
C01Y C00X C02G 120.0(8) . . ?
O00C C00Y C01O 120.4(7) . . ?
O00C C00Y C01Q 118.8(7) . . ?
C01Q C00Y C01O 120.5(7) . . ?
C00U C00Z C016 115.2(6) . . ?
C00U C00Z C017 123.6(6) . . ?
C016 C00Z C017 121.2(6) . . ?
C00M C2 C3 110.6(9) . . ?
C4 C2 C00M 112.4(7) . . ?
C4 C2 C1 109.4(10) . . ?
C4 C2 C3 104.4(8) . . ?
C1 C2 C00M 111.4(8) . . ?
C1 C2 C3 108.3(9) . . ?
H01A C011 H01B 107.8 . . ?
C013 C011 H01A 109.1 . . ?
C013 C011 H01B 109.1 . . ?
C013 C011 C018 112.5(6) . . ?
C018 C011 H01A 109.1 . . ?
C018 C011 H01B 109.1 . . ?
C00T C012 H01C 108.9 . . ?
C00T C012 H01D 108.9 . . ?
C00T C012 C01Q 113.5(7) . . ?
H01C C012 H01D 107.7 . . ?
C01Q C012 H01C 108.9 . . ?
C01Q C012 H01D 108.9 . . ?
C00R C013 C011 120.1(8) . . ?
C01G C013 C00R 119.4(7) . . ?
C01G C013 C011 120.4(7) . . ?
C01V C014 C01X 115.5(7) . . ?
C01V C014 C16 123.2(7) . . ?
C01X C014 C16 121.2(7) . . ?
C01I C015 C01P 118.0(9) . . ?
C01I C015 C01Z 119.8(8) . . ?
C01P C015 C01Z 122.1(7) . . ?
C00Z C016 H016 117.3 . . ?
C022 C016 C00Z 125.4(7) . . ?
C022 C016 H016 117.3 . . ?
C00Z C017 H01E 108.8 . . ?
C00Z C017 H01F 108.8 . . ?
H01E C017 H01F 107.7 . . ?
C01A C017 C00Z 113.8(7) . . ?
C01A C017 H01E 108.8 . . ?
C01A C017 H01F 108.8 . . ?
C01P C018 C011 118.8(7) . . ?
C01P C018 C02D 121.2(8) . . ?
C02D C018 C011 119.9(9) . . ?
C00P C019 C02B 122.5(10) . . ?
C00V C019 C00P 114.4(8) . . ?
C00V C019 C02B 123.1(8) . . ?
C01E C01A C017 122.1(8) . . ?
C01R C01A C017 122.2(8) . . ?
C01R C01A C01E 115.7(9) . . ?
O00H C01B C00K 116.7(9) . . ?
C00O C01B O00H 121.0(8) . . ?
C00O C01B C00K 122.2(9) . . ?
C00K C01C H01G 108.2 . . ?
C00K C01C H01H 108.2 . . ?
C00L C01C C00K 116.2(7) . . ?
C00L C01C H01G 108.2 . . ?
C00L C01C H01H 108.2 . . ?
H01G C01C H01H 107.4 . . ?
O00B C01D C00L 117.3(7) . . ?
O00B C01D C00Q 121.0(7) . . ?
C00Q C01D C00L 121.4(7) . . ?
C01A C01E H01I 117.4 . . ?
C01T C01E C01A 125.2(9) . . ?
C01T C01E H01I 117.4 . . ?
C00N C01F O007 121.0(9) . . ?
C01J C01F O007 116.9(8) . . ?
C01J C01F C00N 122.0(7) . . ?
O00E C01G C00T 123.3(8) . . ?
O00E C01G C013 116.3(7) . . ?
C013 C01G C00T 120.3(8) . . ?
C015 C01I H01J 118.2 . . ?
C029 C01I C015 123.7(9) . . ?
C029 C01I H01J 118.2 . . ?
C00P C01J C01F 115.7(8) . . ?
C00P C01J C02C 123.0(9) . . ?
C01F C01J C02C 121.2(7) . . ?
C00N C01K C00S 117.6(7) . . ?
C00N C01K H01K 107.9 . . ?
C00N C01K H01L 107.9 . . ?
C00S C01K H01K 107.9 . . ?
C00S C01K H01L 107.9 . . ?
H01K C01K H01L 107.2 . . ?
H01M C01L H01N 109.5 . . ?
H01M C01L H01O 109.5 . . ?
H01N C01L H01O 109.5 . . ?
C02B C01L H01M 109.5 . . ?
C02B C01L H01N 109.5 . . ?
C02B C01L H01O 109.5 . . ?
C00M C01M C00T 124.4(7) . . ?
C00M C01M H01P 117.8 . . ?
C00T C01M H01P 117.8 . . ?
C00S C01N H01Q 118.7 . . ?
C00S C01N C022 122.6(7) . . ?
C022 C01N H01Q 118.7 . . ?
C00Y C01O C01Y 119.6(7) . . ?
C00Y C01O C024 120.2(7) . . ?
C01Y C01O C024 120.2(8) . . ?
O00F C01P C015 118.4(9) . . ?
O00F C01P C018 123.4(8) . . ?
C018 C01P C015 118.2(8) . . ?
C00Y C01Q C012 122.8(7) . . ?
C00Y C01Q C01S 118.2(8) . . ?
C01S C01Q C012 119.0(7) . . ?
O005 C01R C00W 122.4(8) . . ?
O005 C01R C01A 116.7(9) . . ?
C00W C01R C01A 120.8(8) . . ?
C00X C01S C01Q 121.2(8) . . ?
C00X C01S H01S 119.4 . . ?
C01Q C01S H01S 119.4 . . ?
C01E C01T C025 123.3(9) . . ?
C01E C01T C026 115.8(8) . . ?
C026 C01T C025 120.9(10) . . ?
C00K C01U H01U 118.2 . . ?
C00K C01U C020 123.7(8) . . ?
C020 C01U H01U 118.2 . . ?
C00L C01V H01V 117.9 . . ?
C014 C01V C00L 124.3(7) . . ?
C014 C01V H01V 117.9 . . ?
O00G C01W N00J 122.7(9) . . ?
O00G C01W H01W 118.6 . . ?
N00J C01W H01W 118.6 . . ?
C00Q C01X C014 123.4(7) . . ?
C00Q C01X H01X 118.3 . . ?
C014 C01X H01X 118.3 . . ?
C00X C01Y C01O 121.0(9) . . ?
C00X C01Y H01Y 119.5 . . ?
C01O C01Y H01Y 119.5 . . ?
C00Q C01Z C015 111.2(7) . . ?
C00Q C01Z H01R 109.4 . . ?
C00Q C01Z H01T 109.4 . . ?
C015 C01Z H01R 109.4 . . ?
C015 C01Z H01T 109.4 . . ?
H01R C01Z H01T 108.0 . . ?
C01U C020 C22 123.0(9) . . ?
C023 C020 C01U 116.4(9) . . ?
C023 C020 C22 120.5(10) . . ?
O00D C021 N00I 122.3(7) . . ?
O00D C021 H021 118.8 . . ?
N00I C021 H021 118.8 . . ?
C016 C022 C01N 115.3(7) . . ?
C016 C022 C20 122.0(7) . . ?
C01N C022 C20 122.6(7) . . ?
C00O C023 H023 118.8 . . ?
C020 C023 C00O 122.5(9) . . ?
C020 C023 H023 118.8 . . ?
C00W C024 H02A 108.2 . . ?
C00W C024 H02B 108.2 . . ?
C01O C024 C00W 116.2(7) . . ?
C01O C024 H02A 108.2 . . ?
C01O C024 H02B 108.2 . . ?
H02A C024 H02B 107.4 . . ?
C01T C025 C10 106.4(7) . . ?
C01T C025 C6 112.3(8) . . ?
C13 C025 C01T 109.7(9) . . ?
C13 C025 C10 110.4(9) . . ?
C13 C025 C6 109.2(8) . . ?
C6 C025 C10 108.7(9) . . ?
C00W C026 C01T 123.3(9) . . ?
C00W C026 H026 118.4 . . ?
C01T C026 H026 118.4 . . ?
C014 C16 C15 107.4(9) . . ?
C02K C16 C014 109.8(8) . . ?
C02K C16 C15 108.0(8) . . ?
C14 C16 C014 113.3(7) . . ?
C14 C16 C02K 115.3(11) . . ?
C14 C16 C15 102.4(10) . . ?
C022 C20 C19 107.2(10) . . ?
C21 C20 C022 111.1(10) . . ?
C21 C20 C18 120.1(11) . . ?
C21 C20 C19 104.0(10) . . ?
C18 C20 C022 113.2(7) . . ?
C18 C20 C19 99.2(11) . . ?
C01I C029 C02D 117.6(8) . . ?
C01I C029 C11 123.0(9) . . ?
C02D C029 C11 119.4(10) . . ?
C020 C22 C9 111.8(9) . . ?
C020 C22 C8 106.8(9) . . ?
C8 C22 C9 107.5(9) . . ?
C7 C22 C020 114.3(9) . . ?
C7 C22 C9 107.0(10) . . ?
C7 C22 C8 109.3(11) . . ?
C019 C02B C01L 112.8(8) . . ?
C019 C02B C02E 112.0(9) . . ?
C019 C02B C02F 107.9(7) . . ?
C01L C02B C02F 108.5(9) . . ?
C02E C02B C01L 107.7(7) . . ?
C02E C02B C02F 107.8(8) . . ?
C00O C02C C01J 111.2(7) . . ?
C00O C02C H02C 109.4 . . ?
C00O C02C H02D 109.4 . . ?
C01J C02C H02C 109.4 . . ?
C01J C02C H02D 109.4 . . ?
H02C C02C H02D 108.0 . . ?
C018 C02D C029 121.0(9) . . ?
C018 C02D H02E 119.5 . . ?
C029 C02D H02E 119.5 . . ?
C02B C02E H02F 109.5 . . ?
C02B C02E H02G 109.5 . . ?
C02B C02E H02H 109.5 . . ?
H02F C02E H02G 109.5 . . ?
H02F C02E H02H 109.5 . . ?
H02G C02E H02H 109.5 . . ?
C02B C02F H02I 109.5 . . ?
C02B C02F H02J 109.5 . . ?
C02B C02F H02K 109.5 . . ?
H02I C02F H02J 109.5 . . ?
H02I C02F H02K 109.5 . . ?
H02J C02F H02K 109.5 . . ?
C02S C02G C00X 108.5(10) . . ?
C02S C02G C02Z 107.0(10) . . ?
C02S C02G C030 109.4(9) . . ?
C02Z C02G C00X 114.9(8) . . ?
C02Z C02G C030 107.0(10) . . ?
C030 C02G C00X 109.9(8) . . ?
N00I C02H H02L 109.5 . . ?
N00I C02H H02M 109.5 . . ?
N00I C02H H02N 109.5 . . ?
H02L C02H H02M 109.5 . . ?
H02L C02H H02N 109.5 . . ?
H02M C02H H02N 109.5 . . ?
N00J C02I H02O 109.5 . . ?
N00J C02I H02P 109.5 . . ?
N00J C02I H02Q 109.5 . . ?
H02O C02I H02P 109.5 . . ?
H02O C02I H02Q 109.5 . . ?
H02P C02I H02Q 109.5 . . ?
N00I C02J H02R 109.5 . . ?
N00I C02J H02S 109.5 . . ?
N00I C02J H02T 109.5 . . ?
H02R C02J H02S 109.5 . . ?
H02R C02J H02T 109.5 . . ?
H02S C02J H02T 109.5 . . ?
C16 C02K H02U 109.5 . . ?
C16 C02K H02V 109.5 . . ?
C16 C02K H02W 109.5 . . ?
H02U C02K H02V 109.5 . . ?
H02U C02K H02W 109.5 . . ?
H02V C02K H02W 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 C9 H9A 109.5 . . ?
C22 C9 H9B 109.5 . . ?
C22 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C025 C10 H10A 109.5 . . ?
C025 C10 H10B 109.5 . . ?
C025 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C025 C13 H13A 109.5 . . ?
C025 C13 H13B 109.5 . . ?
C025 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N00J C02P H02X 109.5 . . ?
N00J C02P H02Y 109.5 . . ?
N00J C02P H 109.5 . . ?
H02X C02P H02Y 109.5 . . ?
H02X C02P H 109.5 . . ?
H02Y C02P H 109.5 . . ?
C025 C6 H6A 109.5 . . ?
C025 C6 H6B 109.5 . . ?
C025 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C02G C02S H02Z 109.5 . . ?
C02G C02S HA 109.5 . . ?
C02G C02S HB 109.5 . . ?
H02Z C02S HA 109.5 . . ?
H02Z C02S HB 109.5 . . ?
HA C02S HB 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C8 H8A 109.5 . . ?
C22 C8 H8B 109.5 . . ?
C22 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C11 C029 112.2(10) . . ?
C5 C11 C17 117.7(13) . . ?
C5 C11 C12 97.6(12) . . ?
C17 C11 C029 116.1(10) . . ?
C17 C11 C12 103.2(12) . . ?
C12 C11 C029 107.1(12) . . ?
C02G C02Z H02 109.5 . . ?
C02G C02Z HC 109.5 . . ?
C02G C02Z HD 109.5 . . ?
H02 C02Z HC 109.5 . . ?
H02 C02Z HD 109.5 . . ?
HC C02Z HD 109.5 . . ?
C02G C030 H03A 109.5 . . ?
C02G C030 H03B 109.5 . . ?
C02G C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C7 H7A 109.5 . . ?
C22 C7 H7B 109.5 . . ?
C22 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C5 H5A 109.5 . . ?
C11 C5 H5B 109.5 . . ?
C11 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Al01 Al03 O009 Al02 108.6(3) . . . . ?
Al01 Al03 O00A Al02 0.6(2) . . . 2_666 ?
Al01 Al03 O00A Al03 -90.8(2) . . . 2_666 ?
Al01 Al03 O00G C01W -58.5(8) . . . . ?
Al01 O005 C01R C00W 62.7(10) . . . . ?
Al01 O005 C01R C01A -118.7(7) . . . . ?
Al01 O00C C00Y C01O -63.9(11) . . . . ?
Al01 O00C C00Y C01Q 121.5(7) . . . . ?
Al01 O00D C021 N00I 162.9(7) . . . . ?
Al02 O00B C01D C00L -144.2(6) . . . . ?
Al02 O00B C01D C00Q 42.2(11) . . . . ?
Al02 O00F C01P C015 13.6(12) . . . . ?
Al02 O00F C01P C018 -168.5(6) . . . . ?
Al03 Al01 O005 C01R 172.8(7) . . . . ?
Al03 Al01 O00C C00Y -164.7(6) . . . . ?
Al03 Al03 O004 Al01 -73.2(4) 2_666 . . . ?
Al03 Al03 O009 Al02 -19.6(3) 2_666 . . . ?
Al03 Al03 O00A Al02 91.4(2) 2_666 . . 2_666 ?
Al03 Al03 O00G C01W 77.0(8) 2_666 . . . ?
Al03 O00G C01W N00J -163.0(6) . . . . ?
O004 Al01 O005 C01R -152.7(7) . . . . ?
O004 Al01 O00C C00Y 157.5(7) . . . . ?
O004 Al03 O009 Al02 117.9(3) . . . . ?
O004 Al03 O00A Al02 6.0(9) . . . 2_666 ?
O004 Al03 O00A Al03 -85.4(8) . . . 2_666 ?
O004 Al03 O00G C01W -98.5(8) . . . . ?
O005 Al01 O004 Al03 -127.8(3) . . . . ?
O005 Al01 O00C C00Y 61.6(7) . . . . ?
O006 Al01 O004 Al03 -5.2(2) 2_666 . . . ?
O006 Al01 O005 C01R 124.7(7) 2_666 . . . ?
O006 Al01 O00C C00Y -120.5(7) 2_666 . . . ?
O006 Al02 O009 Al03 48.0(4) . . . . ?
O006 Al02 O00B C01D -108.3(7) . . . . ?
O006 Al02 O00F C01P 52.1(9) . . . . ?
O006 Al03 O004 Al01 4.9(2) 2_666 . . . ?
O006 Al03 O00A Al02 -5.74(19) 2_666 . . 2_666 ?
O006 Al03 O00A Al03 -97.2(2) 2_666 . . 2_666 ?
O006 Al03 O00G C01W -19.9(8) 2_666 . . . ?
O007 C01F C01J C00P 176.7(7) . . . . ?
O007 C01F C01J C02C -7.1(11) . . . . ?
O008 C00U C00Z C016 175.2(7) . . . . ?
O008 C00U C00Z C017 -3.4(13) . . . . ?
O009 Al02 O006 Al01 96.4(5) . . . 2_666 ?
O009 Al02 O006 Al03 -52.8(3) . . . 2_666 ?
O009 Al02 O00B C01D 135.1(7) . . . . ?
O009 Al02 O00F C01P -169.2(8) . . . . ?
O009 Al03 O004 Al01 -170.1(2) . . . . ?
O009 Al03 O00A Al02 168.96(19) . . . 2_666 ?
O009 Al03 O00A Al03 77.6(2) . . . 2_666 ?
O009 Al03 O00G C01W 163.8(8) . . . . ?
O00A Al02 O006 Al01 155.9(6) 2_666 . . 2_666 ?
O00A Al02 O006 Al03 6.7(2) 2_666 . . 2_666 ?
O00A Al02 O009 Al03 -14.8(3) 2_666 . . . ?
O00A Al02 O00B C01D 152.4(8) 2_666 . . . ?
O00A Al02 O00F C01P 124.9(8) 2_666 . . . ?
O00A Al03 O004 Al01 -7.1(9) . . . . ?
O00A Al03 O004 Al01 -88.8(2) 2_666 . . . ?
O00A Al03 O009 Al02 -57.1(3) . . . . ?
O00A Al03 O009 Al02 17.6(3) 2_666 . . . ?
O00A Al03 O00A Al02 91.4(2) 2_666 . . 2_666 ?
O00A Al03 O00A Al03 -0.001(1) 2_666 . . 2_666 ?
O00A Al03 O00G C01W 112.4(9) 2_666 . . . ?
O00A Al03 O00G C01W 65.4(8) . . . . ?
O00B Al02 O006 Al01 -6.3(6) . . . 2_666 ?
O00B Al02 O006 Al03 -155.5(3) . . . 2_666 ?
O00B Al02 O009 Al03 159.7(4) . . . . ?
O00B Al02 O00F C01P -66.9(8) . . . . ?
O00C Al01 O004 Al03 114.8(3) . . . . ?
O00C Al01 O005 C01R -57.4(8) . . . . ?
O00C C00Y C01O C01Y -179.6(7) . . . . ?
O00C C00Y C01O C024 -1.4(13) . . . . ?
O00C C00Y C01Q C012 4.7(13) . . . . ?
O00C C00Y C01Q C01S -178.7(7) . . . . ?
O00D Al01 O005 C01R 30.5(7) . . . . ?
O00D Al01 O00C C00Y -24.3(7) . . . . ?
O00F Al02 O006 Al01 -123.5(5) . . . 2_666 ?
O00F Al02 O006 Al03 87.3(3) . . . 2_666 ?
O00F Al02 O009 Al03 -91.5(4) . . . . ?
O00F Al02 O00B C01D 15.6(8) . . . . ?
O00G Al03 O004 Al01 101.6(2) . . . . ?
O00G Al03 O009 Al02 -146.5(4) . . . . ?
O00G Al03 O00A Al02 -103.5(2) . . . 2_666 ?
O00G Al03 O00A Al03 165.0(2) . . . 2_666 ?
C00K C01U C020 C023 -1.8(13) . . . . ?
C00K C01U C020 C22 -179.4(8) . . . . ?
C00M C00R C013 C011 -179.4(7) . . . . ?
C00M C00R C013 C01G 3.8(12) . . . . ?
C00N C00V C019 C00P -0.5(12) . . . . ?
C00N C00V C019 C02B -179.2(8) . . . . ?
C00N C01F C01J C00P -0.3(12) . . . . ?
C00N C01F C01J C02C 175.9(7) . . . . ?
C00P C019 C02B C01L 10.5(13) . . . . ?
C00P C019 C02B C02E 132.2(9) . . . . ?
C00P C019 C02B C02F -109.3(9) . . . . ?
C00P C01J C02C C00O -85.0(10) . . . . ?
C00R C00M C2 C4 -46.0(13) . . . . ?
C00R C00M C2 C1 77.3(11) . . . . ?
C00R C00M C2 C3 -162.2(9) . . . . ?
C00R C00M C01M C00T 1.8(13) . . . . ?
C00R C013 C01G O00E 177.7(7) . . . . ?
C00R C013 C01G C00T -4.9(13) . . . . ?
C00S C00U C00Z C016 -9.5(13) . . . . ?
C00S C00U C00Z C017 171.9(8) . . . . ?
C00S C01N C022 C016 -6.3(15) . . . . ?
C00S C01N C022 C20 178.4(11) . . . . ?
C00T C012 C01Q C00Y 87.0(10) . . . . ?
C00T C012 C01Q C01S -89.6(9) . . . . ?
C00U C00S C01K C00N -86.3(10) . . . . ?
C00U C00S C01N C022 1.0(14) . . . . ?
C00U C00Z C016 C022 3.7(14) . . . . ?
C00U C00Z C017 C01A 90.5(10) . . . . ?
C00V C00N C01F O007 -175.8(7) . . . . ?
C00V C00N C01F C01J 1.1(12) . . . . ?
C00V C00N C01K C00S -92.9(9) . . . . ?
C00V C019 C02B C01L -170.9(8) . . . . ?
C00V C019 C02B C02E -49.2(12) . . . . ?
C00V C019 C02B C02F 69.3(12) . . . . ?
C00Y C01O C01Y C00X -1.0(13) . . . . ?
C00Y C01O C024 C00W 98.1(10) . . . . ?
C00Y C01Q C01S C00X -2.4(13) . . . . ?
C00Z C016 C022 C01N 3.8(14) . . . . ?
C00Z C016 C022 C20 179.1(11) . . . . ?
C00Z C017 C01A C01E 86.1(9) . . . . ?
C00Z C017 C01A C01R -92.6(9) . . . . ?
C2 C00M C00R C013 179.9(8) . . . . ?
C2 C00M C01M C00T 179.6(8) . . . . ?
C011 C013 C01G O00E 0.9(12) . . . . ?
C011 C013 C01G C00T 178.3(7) . . . . ?
C011 C018 C01P O00F -2.8(12) . . . . ?
C011 C018 C01P C015 175.0(6) . . . . ?
C011 C018 C02D C029 -179.8(8) . . . . ?
C012 C00T C01G O00E -4.6(13) . . . . ?
C012 C00T C01G C013 178.2(8) . . . . ?
C012 C00T C01M C00M -176.7(8) . . . . ?
C012 C01Q C01S C00X 174.4(8) . . . . ?
C013 C011 C018 C01P 105.9(9) . . . . ?
C013 C011 C018 C02D -74.8(10) . . . . ?
C015 C01I C029 C02D 0.0(15) . . . . ?
C015 C01I C029 C11 -179.9(10) . . . . ?
C016 C00Z C017 C01A -88.0(10) . . . . ?
C016 C022 C20 C21 51.1(16) . . . . ?
C016 C022 C20 C18 -170.3(11) . . . . ?
C016 C022 C20 C19 -62.0(14) . . . . ?
C017 C00Z C016 C022 -177.7(9) . . . . ?
C017 C01A C01E C01T 179.3(8) . . . . ?
C017 C01A C01R O005 2.1(11) . . . . ?
C017 C01A C01R C00W -179.3(7) . . . . ?
C018 C011 C013 C00R 73.8(10) . . . . ?
C018 C011 C013 C01G -109.4(9) . . . . ?
C019 C00P C01J C01F -1.0(12) . . . . ?
C019 C00P C01J C02C -177.1(7) . . . . ?
C01A C01E C01T C025 -178.5(8) . . . . ?
C01A C01E C01T C026 0.4(13) . . . . ?
C01B C00K C01C C00L -112.0(8) . . . . ?
C01B C00K C01U C020 3.2(12) . . . . ?
C01B C00O C023 C020 2.9(12) . . . . ?
C01B C00O C02C C01J -88.7(10) . . . . ?
C01C C00K C01B O00H -3.9(11) . . . . ?
C01C C00K C01B C00O 179.5(7) . . . . ?
C01C C00K C01U C020 -177.8(8) . . . . ?
C01C C00L C01D O00B 3.2(12) . . . . ?
C01C C00L C01D C00Q 176.8(8) . . . . ?
C01C C00L C01V C014 -178.1(8) . . . . ?
C01D C00L C01C C00K 107.7(9) . . . . ?
C01D C00L C01V C014 3.5(13) . . . . ?
C01D C00Q C01X C014 -0.9(14) . . . . ?
C01D C00Q C01Z C015 -100.9(9) . . . . ?
C01E C01A C01R O005 -176.7(6) . . . . ?
C01E C01A C01R C00W 1.9(11) . . . . ?
C01E C01T C025 C10 103.1(10) . . . . ?
C01E C01T C025 C13 -137.4(9) . . . . ?
C01E C01T C025 C6 -15.8(13) . . . . ?
C01E C01T C026 C00W 1.1(13) . . . . ?
C01F C00N C00V C019 -0.6(13) . . . . ?
C01F C00N C01K C00S 92.2(9) . . . . ?
C01F C01J C02C C00O 99.1(9) . . . . ?
C01G C00T C012 C01Q -82.5(9) . . . . ?
C01G C00T C01M C00M -2.9(13) . . . . ?
C01I C015 C01P O00F -175.3(7) . . . . ?
C01I C015 C01P C018 6.7(12) . . . . ?
C01I C015 C01Z C00Q -103.6(9) . . . . ?
C01I C029 C02D C018 2.8(13) . . . . ?
C01I C029 C11 C5 59.9(18) . . . . ?
C01I C029 C11 C17 -160.7(12) . . . . ?
C01I C029 C11 C12 -46.1(16) . . . . ?
C01J C00P C019 C00V 1.4(12) . . . . ?
C01J C00P C019 C02B -179.9(8) . . . . ?
C01K C00N C00V C019 -175.7(8) . . . . ?
C01K C00N C01F O007 -0.8(12) . . . . ?
C01K C00N C01F C01J 176.0(7) . . . . ?
C01K C00S C00U O008 7.3(13) . . . . ?
C01K C00S C00U C00Z -168.1(9) . . . . ?
C01K C00S C01N C022 176.7(9) . . . . ?
C01M C00M C00R C013 -2.2(12) . . . . ?
C01M C00M C2 C4 136.4(10) . . . . ?
C01M C00M C2 C1 -100.4(11) . . . . ?
C01M C00M C2 C3 20.1(13) . . . . ?
C01M C00T C012 C01Q 91.1(8) . . . . ?
C01M C00T C01G O00E -178.4(7) . . . . ?
C01M C00T C01G C013 4.4(12) . . . . ?
C01N C00S C00U O008 -177.3(8) . . . . ?
C01N C00S C00U C00Z 7.4(14) . . . . ?
C01N C00S C01K C00N 98.3(10) . . . . ?
C01N C022 C20 C21 -134.0(11) . . . . ?
C01N C022 C20 C18 4.7(18) . . . . ?
C01N C022 C20 C19 113.0(11) . . . . ?
C01O C00Y C01Q C012 -170.0(8) . . . . ?
C01O C00Y C01Q C01S 6.6(13) . . . . ?
C01P C015 C01I C029 -4.7(13) . . . . ?
C01P C015 C01Z C00Q 73.1(9) . . . . ?
C01P C018 C02D C029 -0.5(13) . . . . ?
C01Q C00Y C01O C01Y -5.1(13) . . . . ?
C01Q C00Y C01O C024 173.2(8) . . . . ?
C01R C00W C024 C01O -96.2(9) . . . . ?
C01R C00W C026 C01T -1.0(13) . . . . ?
C01R C01A C01E C01T -1.9(12) . . . . ?
C01S C00X C01Y C01O 5.2(14) . . . . ?
C01S C00X C02G C02S 116.8(11) . . . . ?
C01S C00X C02G C02Z -2.9(16) . . . . ?
C01S C00X C02G C030 -123.6(11) . . . . ?
C01U C00K C01B O00H 174.9(7) . . . . ?
C01U C00K C01B C00O -1.6(12) . . . . ?
C01U C00K C01C C00L 69.2(9) . . . . ?
C01U C020 C023 C00O -1.4(13) . . . . ?
C01U C020 C22 C9 -27.6(14) . . . . ?
C01U C020 C22 C8 89.7(12) . . . . ?
C01U C020 C22 C7 -149.2(11) . . . . ?
C01V C00L C01C C00K -70.6(10) . . . . ?
C01V C00L C01D O00B -178.4(7) . . . . ?
C01V C00L C01D C00Q -4.8(12) . . . . ?
C01V C014 C01X C00Q -0.4(14) . . . . ?
C01V C014 C16 C02K 36.1(15) . . . . ?
C01V C014 C16 C15 -81.0(12) . . . . ?
C01V C014 C16 C14 166.6(11) . . . . ?
C01X C00Q C01D O00B 177.0(8) . . . . ?
C01X C00Q C01D C00L 3.6(13) . . . . ?
C01X C00Q C01Z C015 81.6(9) . . . . ?
C01X C014 C01V C00L -0.9(14) . . . . ?
C01X C014 C16 C02K -143.9(10) . . . . ?
C01X C014 C16 C15 99.0(10) . . . . ?
C01X C014 C16 C14 -13.4(16) . . . . ?
C01Y C00X C01S C01Q -3.5(14) . . . . ?
C01Y C00X C02G C02S -62.1(12) . . . . ?
C01Y C00X C02G C02Z 178.3(10) . . . . ?
C01Y C00X C02G C030 57.5(13) . . . . ?
C01Y C01O C024 C00W -83.7(10) . . . . ?
C01Z C00Q C01D O00B -0.6(12) . . . . ?
C01Z C00Q C01D C00L -174.0(8) . . . . ?
C01Z C00Q C01X C014 176.8(8) . . . . ?
C01Z C015 C01I C029 172.2(9) . . . . ?
C01Z C015 C01P O00F 7.9(11) . . . . ?
C01Z C015 C01P C018 -170.1(8) . . . . ?
C023 C00O C01B O00H -177.7(7) . . . . ?
C023 C00O C01B C00K -1.3(12) . . . . ?
C023 C00O C02C C01J 97.8(9) . . . . ?
C023 C020 C22 C9 154.9(9) . . . . ?
C023 C020 C22 C8 -87.8(12) . . . . ?
C023 C020 C22 C7 33.2(14) . . . . ?
C024 C00W C01R O005 -4.1(12) . . . . ?
C024 C00W C01R C01A 177.4(7) . . . . ?
C024 C00W C026 C01T -179.1(8) . . . . ?
C024 C01O C01Y C00X -179.3(9) . . . . ?
C025 C01T C026 C00W -179.9(8) . . . . ?
C026 C00W C01R O005 177.9(6) . . . . ?
C026 C00W C01R C01A -0.6(12) . . . . ?
C026 C00W C024 C01O 81.8(10) . . . . ?
C026 C01T C025 C10 -75.8(12) . . . . ?
C026 C01T C025 C13 43.7(11) . . . . ?
C026 C01T C025 C6 165.3(9) . . . . ?
C16 C014 C01V C00L 179.1(10) . . . . ?
C16 C014 C01X C00Q 179.6(10) . . . . ?
C22 C020 C023 C00O 176.3(8) . . . . ?
C02C C00O C01B O00H 8.8(13) . . . . ?
C02C C00O C01B C00K -174.8(7) . . . . ?
C02C C00O C023 C020 176.9(8) . . . . ?
C02D C018 C01P O00F 177.9(7) . . . . ?
C02D C018 C01P C015 -4.2(13) . . . . ?
C02D C029 C11 C5 -120.0(13) . . . . ?
C02D C029 C11 C17 19.4(17) . . . . ?
C02D C029 C11 C12 134.1(12) . . . . ?
C02G C00X C01S C01Q 177.7(9) . . . . ?
C02G C00X C01Y C01O -176.0(9) . . . . ?
C02H N00I C021 O00D 175.5(8) . . . . ?
C02I N00J C01W O00G -179.7(9) . . . . ?
C02J N00I C021 O00D -0.5(15) . . . . ?
C02P N00J C01W O00G 4.5(13) . . . . ?
C11 C029 C02D C018 -177.3(10) . . . . ?

_smtbx_masks_special_details     ?
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 0.472 -0.028 -0.238 1689.4 493.3 '12 C3H7ON'
2 0.222 0.689 0.986 8.2 1.2 ?
3 0.778 0.311 0.014 8.2 1.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
