# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_[Hada]6[Al6(PO4)8](H2O)10
_database_code_depnum_ccdc_archive 'CCDC 2034965'
loop_
_audit_author_name
_audit_author_address
'Wang Long-Fei'
;Sun Yat Sen university
China
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al6 O32 P8, 11(H2 O), 6(C14 H26 N)'
_chemical_formula_sum            'C84 H178 Al6 N6 O43 P8'
_chemical_formula_weight         2369.95
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8863(6)
_cell_length_b                   39.2055(18)
_cell_length_c                   22.5689(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.670(2)
_cell_angle_gamma                90
_cell_volume                     11401.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1184 before and 0.0615 after correction. The Ratio of minimum to maximum transmission is 0.8301. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            98508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.041
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14791
_reflns_number_total             24451
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         24451
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+29.3128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12A,H12B} of O12W, {H11C,H11D} of O11W, {H10A,H10B} of
  O10W, {H8WA,H8WB} of O8W, {H4WA,H4WB} of O4W, {H9WA,H9WB} of O9W, All C(H,H)
  groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H7WA,H7WB} of O7W, {H1WA,H1WB} of O1W, {H5WA,H5WB} of
  O5W, {H3WA,H3WB} of O3W, {H2WA,H2WB} of O2W, {H6WA,H6WB} of O6W
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O12W) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) = Uanis(C23)
3. Others
 Fixed Sof: H49(0.6) H51(0.4) O11W(0.5) H11C(0.5) H11D(0.5) O10W(0.5)
 H10A(0.5) H10B(0.5) C56(0.6) H56A(0.6) H56B(0.6) H56C(0.6) C55(0.4) H55A(0.4)
 H55B(0.4) H55C(0.4)
4.a Riding coordinates:
 O8W(H8WA,H8WB), O9W(H9WA,H9WB), O4W(H4WA,H4WB), O11W(H11C,H11D), O12W(H12A,
 H12B), O10W(H10A,H10B)
4.b Free rotating group:
 O5W(H5WA,H5WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB), O6W(H6WA,H6WB), O7W(H7WA,
 H7WB), O1W(H1WA,H1WB)
4.c Ternary CH refined with riding coordinates:
 N2(H2), N6(H6), N5(H5), N4(H4), N1(H1), N3(H3), C49(H49), C67(H67), C84(H84),
 C51(H51), C8(H8), C21(H21), C37(H37)
4.d Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C54(H54A,H54B), C77(H77A,H77B), C64(H64A,H64B), C63(H63A,
 H63B), C61(H61A,H61B), C48(H48A,H48B), C75(H75A,H75B), C68(H68A,H68B),
 C66(H66A,H66B), C76(H76A,H76B), C81(H81A,H81B), C46(H46A,H46B), C32(H32A,H32B),
  C6(H6A,H6B), C52(H52A,H52B), C83(H83A,H83B), C7(H7A,H7B), C79(H79A,H79B),
 C20(H20A,H20B), C47(H47A,H47B), C11(H11A,H11B), C4(H4A,H4B), C50(H50A,H50B),
 C24(H24A,H24B), C5(H5A,H5B), C40(H40A,H40B), C9(H9A,H9B), C19(H19A,H19B),
 C34(H34A,H34B), C36(H36A,H36B), C26(H26A,H26B), C18(H18A,H18B), C33(H33A,H33B),
  C38(H38A,H38B), C22(H22A,H22B)
4.e Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C86(H86A,H86B,
 H86C), C44(H44A,H44B,H44C), C73(H73A,H73B,H73C), C2(H2A,H2B,H2C), C43(H43A,
 H43B,H43C), C57(H57A,H57B,H57C), C71(H71A,H71B,H71C), C70(H70A,H70B,H70C),
 C85(H85A,H85B,H85C), C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C72(H72A,H72B,H72C),
  C58(H58A,H58B,H58C), C29(H29A,H29B,H29C), C42(H42A,H42B,H42C), C14(H14A,H14B,
 H14C), C41(H41A,H41B,H41C), C13(H13A,H13B,H13C), C56(H56A,H56B,H56C), C28(H28A,
 H28B,H28C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
P4 P 0.12241(8) 0.77908(3) 0.32214(4) 0.0099(2) Uani 1 1 d . . . . .
P3 P -0.02447(8) 0.70552(3) 0.45186(4) 0.0095(2) Uani 1 1 d . . . . .
P1 P -0.23768(8) 0.79286(3) 0.42981(4) 0.0094(2) Uani 1 1 d . . . . .
P5 P 0.39011(8) 0.71083(3) 0.38896(4) 0.0093(2) Uani 1 1 d . . . . .
P7 P 0.37420(8) 0.70764(3) 0.15435(4) 0.0102(2) Uani 1 1 d . . . . .
P6 P 0.50280(8) 0.79170(3) 0.25981(4) 0.0095(2) Uani 1 1 d . . . . .
P8 P 0.73596(8) 0.70937(3) 0.28170(4) 0.0101(2) Uani 1 1 d . . . . .
P2 P 0.13655(8) 0.78523(3) 0.55298(4) 0.0115(2) Uani 1 1 d . . . . .
Al1 Al -0.09120(9) 0.76605(3) 0.53149(5) 0.0094(3) Uani 1 1 d . . . . .
Al4 Al 0.31353(9) 0.74064(3) 0.26844(5) 0.0092(3) Uani 1 1 d . . . . .
Al5 Al 0.59227(9) 0.74979(3) 0.36677(5) 0.0083(3) Uani 1 1 d . . . . .
Al2 Al -0.09730(9) 0.75147(3) 0.34479(5) 0.0096(3) Uani 1 1 d . . . . .
Al6 Al 0.59028(9) 0.73509(3) 0.17965(5) 0.0101(3) Uani 1 1 d . . . . .
Al3 Al 0.18451(9) 0.74525(3) 0.44221(5) 0.0116(3) Uani 1 1 d . . . . .
O27 O 0.7735(2) 0.67351(7) 0.28774(12) 0.0162(7) Uani 1 1 d . . . . .
O11 O -0.0419(2) 0.66788(7) 0.45837(11) 0.0144(6) Uani 1 1 d . . . . .
O6 O 0.0263(2) 0.78774(7) 0.52394(11) 0.0116(6) Uani 1 1 d . . . . .
O2 O -0.3285(2) 0.76735(7) 0.42243(11) 0.0130(6) Uani 1 1 d . . . . .
O5W O 0.5715(2) 0.85946(8) 0.35706(13) 0.0190(7) Uani 1 1 d . . . . .
H5WA H 0.624671 0.848854 0.370090 0.028 Uiso 1 1 d G . . . .
H5WB H 0.553594 0.848525 0.326009 0.028 Uiso 1 1 d G . . . .
O28 O 0.8244(2) 0.73552(7) 0.28847(12) 0.0144(6) Uani 1 1 d . . . . .
O31 O 0.4825(2) 0.70839(7) 0.18465(11) 0.0120(6) Uani 1 1 d . . . . .
O12 O 0.0922(2) 0.71324(8) 0.45154(13) 0.0179(7) Uani 1 1 d . . . . .
O21 O 0.4963(2) 0.82940(7) 0.25399(11) 0.0126(6) Uani 1 1 d . . . . .
O1 O -0.2721(2) 0.82914(7) 0.42545(12) 0.0162(7) Uani 1 1 d . . . . .
O23 O 0.5634(2) 0.77502(7) 0.20883(12) 0.0154(6) Uani 1 1 d . . . . .
O16 O 0.1915(2) 0.75324(8) 0.28960(12) 0.0153(7) Uani 1 1 d . . . . .
O3 O -0.1893(2) 0.78595(7) 0.49125(11) 0.0148(6) Uani 1 1 d . . . . .
O7 O 0.1278(2) 0.76063(7) 0.60648(12) 0.0144(6) Uani 1 1 d . . . . .
O30 O 0.2965(2) 0.71860(7) 0.20207(11) 0.0114(6) Uani 1 1 d . . . . .
O19 O 0.3661(2) 0.71327(7) 0.32183(11) 0.0145(6) Uani 1 1 d . . . . .
O15 O 0.1431(2) 0.77437(8) 0.38936(11) 0.0150(6) Uani 1 1 d . . . . .
O18 O 0.4849(2) 0.73349(7) 0.40262(11) 0.0132(6) Uani 1 1 d . . . . .
O14 O 0.0107(2) 0.76674(8) 0.30976(12) 0.0149(6) Uani 1 1 d . . . . .
O26 O 0.6539(2) 0.71713(7) 0.32891(12) 0.0148(6) Uani 1 1 d . . . . .
O8 O 0.2062(2) 0.76669(8) 0.50795(11) 0.0170(7) Uani 1 1 d . . . . .
O29 O 0.3737(2) 0.73568(7) 0.10548(11) 0.0124(6) Uani 1 1 d . . . . .
O9 O -0.0740(2) 0.72491(7) 0.50333(12) 0.0155(6) Uani 1 1 d . . . . .
O22 O 0.3936(2) 0.77551(7) 0.26072(12) 0.0158(7) Uani 1 1 d . . . . .
O32 O 0.3495(2) 0.67328(8) 0.12963(13) 0.0202(7) Uani 1 1 d . . . . .
O13 O 0.1383(2) 0.81466(7) 0.30310(13) 0.0183(7) Uani 1 1 d . . . . .
O17 O 0.2998(2) 0.72589(8) 0.42308(12) 0.0172(7) Uani 1 1 d . . . . .
O10 O -0.0711(2) 0.71838(7) 0.39313(12) 0.0181(7) Uani 1 1 d . . . . .
O24 O 0.5583(2) 0.78183(7) 0.31854(12) 0.0164(7) Uani 1 1 d . . . . .
O4 O -0.1568(2) 0.78447(7) 0.38289(12) 0.0177(7) Uani 1 1 d . . . . .
O20 O 0.4098(2) 0.67452(7) 0.40663(12) 0.0172(7) Uani 1 1 d . . . . .
O25 O 0.6891(2) 0.71522(8) 0.21989(12) 0.0170(7) Uani 1 1 d . . . . .
O3W O -0.2332(3) 0.64662(9) 0.40358(14) 0.0263(8) Uani 1 1 d . . . . .
H3WA H -0.180224 0.654729 0.421386 0.039 Uiso 1 1 d G . . . .
H3WB H -0.227518 0.653501 0.368027 0.039 Uiso 1 1 d G . . . .
O5 O 0.1792(3) 0.81877(8) 0.56906(13) 0.0263(8) Uani 1 1 d . . . . .
O2W O 0.5997(3) 0.66459(9) 0.47111(13) 0.0265(8) Uani 1 1 d . . . . .
H2WA H 0.546319 0.669964 0.450668 0.040 Uiso 1 1 d G . . . .
H2WB H 0.646459 0.660975 0.445576 0.040 Uiso 1 1 d G . . . .
O6W O 0.2810(3) 0.84908(9) 0.23277(16) 0.0329(9) Uani 1 1 d . . . . .
H6WA H 0.245068 0.835441 0.253420 0.049 Uiso 1 1 d G . . . .
H6WB H 0.343338 0.842642 0.238433 0.049 Uiso 1 1 d G . . . .
O7W O 0.1355(3) 0.88729(9) 0.31129(17) 0.0387(9) Uani 1 1 d . . . . .
H7WA H 0.129900 0.865686 0.310999 0.058 Uiso 1 1 d G . . . .
H7WB H 0.176735 0.891645 0.283179 0.058 Uiso 1 1 d G . . . .
O1W O 0.6503(3) 0.72376(9) 0.52440(14) 0.0316(8) Uani 1 1 d . . . . .
H1WA H 0.653557 0.738921 0.497563 0.047 Uiso 1 1 d G . . . .
H1WB H 0.632959 0.705661 0.506091 0.047 Uiso 1 1 d G . . . .
N2 N 0.4169(3) 0.84995(9) 0.07137(15) 0.0135(8) Uani 1 1 d . . . . .
H2 H 0.432656 0.845720 0.028712 0.016 Uiso 1 1 calc R . . . .
O8W O 0.1909(3) 0.86021(9) 0.66343(15) 0.0375(9) Uani 1 1 d . . . . .
H8WA H 0.188898 0.845881 0.635175 0.045 Uiso 1 1 d R . . . .
H8WB H 0.212828 0.850121 0.694465 0.045 Uiso 1 1 d R . . . .
N6 N 0.4394(3) 0.62555(9) 0.32449(16) 0.0209(9) Uani 1 1 d . . . . .
H6 H 0.427924 0.642071 0.357527 0.025 Uiso 1 1 calc R . . . .
N5 N -0.1013(3) 0.87161(9) 0.44236(15) 0.0191(8) Uani 1 1 d . . . . .
H5 H -0.163857 0.856791 0.437044 0.023 Uiso 1 1 calc R . . . .
N4 N 0.4052(3) 0.84941(9) 0.42788(16) 0.0187(8) Uani 1 1 d . . . . .
H4 H 0.468681 0.852778 0.403529 0.022 Uiso 1 1 calc R . . . .
N1 N 0.0071(3) 0.76546(9) 0.10761(16) 0.0210(9) Uani 1 1 d . . . . .
H1 H 0.052068 0.770045 0.072689 0.025 Uiso 1 1 calc R . . . .
N3 N -0.0371(3) 0.65163(10) 0.2519(2) 0.0303(10) Uani 1 1 d . . . . .
H3 H -0.102744 0.660029 0.270079 0.036 Uiso 1 1 calc R . . . .
C60 C -0.1328(3) 0.90683(11) 0.41934(18) 0.0158(9) Uani 1 1 d . . . . .
C62 C -0.0402(3) 0.93115(11) 0.4170(2) 0.0194(10) Uani 1 1 d . . . . .
H62A H 0.013482 0.921734 0.390614 0.023 Uiso 1 1 calc R . . . .
H62B H -0.009301 0.933752 0.457161 0.023 Uiso 1 1 calc R . . . .
C69 C -0.0768(4) 0.96615(11) 0.3937(2) 0.0231(11) Uani 1 1 d . . . . .
C82 C -0.1540(3) 0.83198(12) 0.19385(18) 0.0173(10) Uani 1 1 d . . . . .
O9W O 0.4809(4) 0.61673(11) 0.14756(19) 0.0599(12) Uani 1 1 d . . . . .
H9WA H 0.542982 0.623707 0.152082 0.072 Uiso 1 1 d R . . . .
H9WB H 0.441932 0.633947 0.142042 0.072 Uiso 1 1 d R . . . .
O4W O 0.1837(3) 0.64209(11) 0.4263(2) 0.0638(13) Uani 1 1 d . . . . .
H4WA H 0.130673 0.653876 0.435123 0.077 Uiso 1 1 d R . . . .
H4WB H 0.235513 0.655326 0.423063 0.077 Uiso 1 1 d R . . . .
C74 C -0.0467(4) 0.79931(11) 0.12140(19) 0.0181(10) Uani 1 1 d . . . . .
C54 C 0.2480(4) 0.94421(12) 0.4645(2) 0.0265(11) Uani 1 1 d . . . . .
H54A H 0.232119 0.967109 0.480491 0.032 Uiso 1 1 calc R . . . .
H54B H 0.189613 0.937241 0.438296 0.032 Uiso 1 1 calc R . . . .
C53 C 0.3477(4) 0.94598(12) 0.4284(2) 0.0235(11) Uani 1 1 d . . . . .
C17 C 0.4332(3) 0.88817(11) 0.08205(19) 0.0177(10) Uani 1 1 d . . . . .
C77 C -0.1025(3) 0.79769(11) 0.18068(18) 0.0173(10) Uani 1 1 d . . . . .
H77A H -0.052107 0.792076 0.212655 0.021 Uiso 1 1 calc R . . . .
H77B H -0.155811 0.779516 0.179315 0.021 Uiso 1 1 calc R . . . .
C3 C 0.4473(4) 0.59019(11) 0.3536(2) 0.0213(10) Uani 1 1 d . . . . .
C12 C 0.4553(4) 0.52695(12) 0.3383(2) 0.0296(12) Uani 1 1 d . . . . .
C64 C -0.1247(4) 0.96120(12) 0.3320(2) 0.0250(11) Uani 1 1 d . . . . .
H64A H -0.147106 0.983613 0.316192 0.030 Uiso 1 1 calc R . . . .
H64B H -0.071506 0.951902 0.305158 0.030 Uiso 1 1 calc R . . . .
C45 C 0.3798(3) 0.88419(11) 0.45476(19) 0.0193(10) Uani 1 1 d . . . . .
C63 C -0.1792(4) 0.90262(12) 0.35690(19) 0.0229(11) Uani 1 1 d . . . . .
H63A H -0.237675 0.886274 0.358054 0.028 Uiso 1 1 calc R . . . .
H63B H -0.125870 0.893272 0.330153 0.028 Uiso 1 1 calc R . . . .
C61 C -0.2168(4) 0.92123(14) 0.4609(2) 0.0305(12) Uani 1 1 d . . . . .
H61A H -0.276138 0.905254 0.462785 0.037 Uiso 1 1 calc R . . . .
H61B H -0.187821 0.924138 0.501358 0.037 Uiso 1 1 calc R . . . .
C48 C 0.3687(4) 0.90998(11) 0.40405(18) 0.0175(10) Uani 1 1 d . . . . .
H48A H 0.310767 0.903034 0.377493 0.021 Uiso 1 1 calc R . . . .
H48B H 0.433142 0.910212 0.380600 0.021 Uiso 1 1 calc R . . . .
C75 C -0.1251(4) 0.80706(13) 0.07177(19) 0.0246(11) Uani 1 1 d . . . . .
H75A H -0.178573 0.788939 0.070003 0.029 Uiso 1 1 calc R . . . .
H75B H -0.089461 0.807747 0.033173 0.029 Uiso 1 1 calc R . . . .
C68 C -0.1606(4) 0.98033(13) 0.4342(2) 0.0336(13) Uani 1 1 d . . . . .
H68A H -0.184122 1.002800 0.419207 0.040 Uiso 1 1 calc R . . . .
H68B H -0.131533 0.983568 0.474600 0.040 Uiso 1 1 calc R . . . .
C66 C -0.2992(4) 0.95136(14) 0.3747(2) 0.0322(13) Uani 1 1 d . . . . .
H66A H -0.324097 0.973684 0.359736 0.039 Uiso 1 1 calc R . . . .
H66B H -0.359282 0.935655 0.376222 0.039 Uiso 1 1 calc R . . . .
C65 C -0.2178(4) 0.93705(12) 0.3328(2) 0.0223(11) Uani 1 1 d . . . . .
C59 C -0.0169(4) 0.85467(12) 0.4090(2) 0.0247(11) Uani 1 1 d . . . . .
H59A H -0.038153 0.852044 0.367438 0.037 Uiso 1 1 calc GR . . . .
H59B H -0.002916 0.832161 0.426242 0.037 Uiso 1 1 calc GR . . . .
H59C H 0.046131 0.868630 0.411387 0.037 Uiso 1 1 calc GR . . . .
C76 C 0.0348(3) 0.82746(12) 0.1237(2) 0.0203(10) Uani 1 1 d . . . . .
H76A H 0.071708 0.828284 0.085495 0.024 Uiso 1 1 calc R . . . .
H76B H 0.086419 0.822234 0.155277 0.024 Uiso 1 1 calc R . . . .
C80 C -0.0144(4) 0.86229(12) 0.1359(2) 0.0227(11) Uani 1 1 d . . . . .
C81 C -0.0714(4) 0.85959(12) 0.1952(2) 0.0223(11) Uani 1 1 d . . . . .
H81A H -0.020519 0.854510 0.227179 0.027 Uiso 1 1 calc R . . . .
H81B H -0.104278 0.881786 0.204254 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4886(4) 0.82765(12) 0.10665(19) 0.0242(11) Uani 1 1 d . . . . .
H16A H 0.488668 0.834923 0.148195 0.036 Uiso 1 1 calc GR . . . .
H16B H 0.558942 0.829476 0.090969 0.036 Uiso 1 1 calc GR . . . .
H16C H 0.465071 0.803918 0.103927 0.036 Uiso 1 1 calc GR . . . .
C46 C 0.2793(4) 0.88327(13) 0.4902(2) 0.0309(12) Uani 1 1 d . . . . .
H46A H 0.285800 0.866544 0.522867 0.037 Uiso 1 1 calc R . . . .
H46B H 0.220781 0.876216 0.464151 0.037 Uiso 1 1 calc R . . . .
C32 C -0.1331(4) 0.59712(12) 0.2469(2) 0.0290(12) Uani 1 1 d . . . . .
H32A H -0.191812 0.608472 0.266823 0.035 Uiso 1 1 calc R . . . .
H32B H -0.142129 0.600220 0.203654 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3079(3) 0.83820(12) 0.0806(2) 0.0241(11) Uani 1 1 d . . . . .
H15A H 0.260232 0.852495 0.057294 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.290954 0.840009 0.122690 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.301112 0.814407 0.067836 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.5670(4) 0.93506(14) 0.0848(2) 0.0334(13) Uani 1 1 d . . . . .
C49 C 0.2586(4) 0.91893(14) 0.5154(2) 0.0324(13) Uani 1 1 d . . . . .
H49 H 0.193095 0.918630 0.538750 0.039 Uiso 0.6 1 calc R . P A 1
C6 C 0.4501(4) 0.56173(12) 0.3072(2) 0.0265(11) Uani 1 1 d . . . . .
H6A H 0.511432 0.564667 0.281715 0.032 Uiso 1 1 calc R . . . .
H6B H 0.387078 0.562895 0.281752 0.032 Uiso 1 1 calc R . . . .
C52 C 0.4360(4) 0.95609(13) 0.4700(2) 0.0345(13) Uani 1 1 d . . . . .
H52A H 0.421934 0.978992 0.486531 0.041 Uiso 1 1 calc R . . . .
H52B H 0.501340 0.957365 0.447448 0.041 Uiso 1 1 calc R . . . .
C86 C -0.2099(4) 0.82981(13) 0.2534(2) 0.0263(11) Uani 1 1 d . . . . .
H86A H -0.158669 0.827070 0.285445 0.040 Uiso 1 1 calc GR . . . .
H86B H -0.257106 0.810206 0.252988 0.040 Uiso 1 1 calc GR . . . .
H86C H -0.249720 0.850771 0.259725 0.040 Uiso 1 1 calc GR . . . .
C83 C -0.2326(4) 0.83995(14) 0.1438(2) 0.0285(12) Uani 1 1 d . . . . .
H83A H -0.286326 0.821907 0.142162 0.034 Uiso 1 1 calc R . . . .
H83B H -0.267396 0.861948 0.151931 0.034 Uiso 1 1 calc R . . . .
C67 C -0.2530(4) 0.95568(14) 0.4364(2) 0.0329(13) Uani 1 1 d . . . . .
H67 H -0.306971 0.965320 0.463082 0.039 Uiso 1 1 calc R . . . .
C44 C 0.3234(4) 0.83556(12) 0.3866(2) 0.0272(11) Uani 1 1 d . . . . .
H44A H 0.259882 0.831021 0.408761 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.348100 0.814319 0.368737 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.308657 0.852279 0.355340 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.3613(5) 0.52295(13) 0.3779(2) 0.0375(14) Uani 1 1 d . . . . .
H7A H 0.297215 0.523726 0.353321 0.045 Uiso 1 1 calc R . . . .
H7B H 0.364252 0.500455 0.397798 0.045 Uiso 1 1 calc R . . . .
C79 C -0.0940(4) 0.86963(13) 0.0866(2) 0.0319(13) Uani 1 1 d . . . . .
H79A H -0.127285 0.891977 0.093949 0.038 Uiso 1 1 calc R . . . .
H79B H -0.058370 0.870846 0.048088 0.038 Uiso 1 1 calc R . . . .
C73 C 0.0788(4) 0.75296(13) 0.1558(2) 0.0288(12) Uani 1 1 d . . . . .
H73A H 0.038162 0.746367 0.190421 0.043 Uiso 1 1 calc GR . . . .
H73B H 0.127326 0.771179 0.166959 0.043 Uiso 1 1 calc GR . . . .
H73C H 0.117743 0.733184 0.141565 0.043 Uiso 1 1 calc GR . . . .
C31 C -0.0310(4) 0.61361(13) 0.2672(3) 0.0340(13) Uani 1 1 d . . . . .
C2 C 0.3494(4) 0.62979(13) 0.2830(2) 0.0307(12) Uani 1 1 d . . . . .
H2A H 0.359464 0.615463 0.247980 0.046 Uiso 1 1 calc GR . . . .
H2B H 0.344050 0.653733 0.270919 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.285504 0.622948 0.302946 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.5480(4) 0.89654(13) 0.0760(2) 0.0296(12) Uani 1 1 d . . . . .
H20A H 0.571762 0.889649 0.036198 0.035 Uiso 1 1 calc R . . . .
H20B H 0.588574 0.883530 0.105864 0.035 Uiso 1 1 calc R . . . .
C84 C -0.1768(4) 0.84189(13) 0.0841(2) 0.0285(12) Uani 1 1 d . . . . .
H84 H -0.228199 0.847209 0.051880 0.034 Uiso 1 1 calc R . . . .
C43 C 0.4317(4) 0.82235(12) 0.4724(2) 0.0303(12) Uani 1 1 d . . . . .
H43A H 0.491123 0.829825 0.496640 0.045 Uiso 1 1 calc GR . . . .
H43B H 0.449427 0.801181 0.451805 0.045 Uiso 1 1 calc GR . . . .
H43C H 0.371983 0.818362 0.498002 0.045 Uiso 1 1 calc GR . . . .
C57 C 0.3364(5) 0.97096(14) 0.3782(3) 0.0473(16) Uani 1 1 d . . . . .
H57A H 0.279818 0.963651 0.351770 0.071 Uiso 1 1 calc GR . . . .
H57B H 0.401293 0.971912 0.356060 0.071 Uiso 1 1 calc GR . . . .
H57C H 0.320745 0.993618 0.394139 0.071 Uiso 1 1 calc GR . . . .
C71 C -0.2650(4) 0.93249(14) 0.2707(2) 0.0361(13) Uani 1 1 d . . . . .
H71A H -0.295081 0.954141 0.257232 0.054 Uiso 1 1 calc GR . . . .
H71B H -0.319256 0.915008 0.271780 0.054 Uiso 1 1 calc GR . . . .
H71C H -0.210653 0.925403 0.243225 0.054 Uiso 1 1 calc GR . . . .
C35 C -0.1337(4) 0.55913(13) 0.2617(3) 0.0382(14) Uani 1 1 d . . . . .
C47 C 0.4695(4) 0.89497(13) 0.4952(2) 0.0291(12) Uani 1 1 d . . . . .
H47A H 0.534740 0.895226 0.472480 0.035 Uiso 1 1 calc R . . . .
H47B H 0.477471 0.878341 0.527934 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5524(5) 0.52565(14) 0.3777(3) 0.0420(15) Uani 1 1 d . . . . .
H11A H 0.614893 0.528989 0.353302 0.050 Uiso 1 1 calc R . . . .
H11B H 0.557595 0.503013 0.396986 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3527(5) 0.58600(13) 0.3935(3) 0.0414(15) Uani 1 1 d . . . . .
H4A H 0.288148 0.587816 0.369442 0.050 Uiso 1 1 calc R . . . .
H4B H 0.352138 0.604289 0.423731 0.050 Uiso 1 1 calc R . . . .
C70 C 0.0152(4) 0.99085(13) 0.3903(3) 0.0407(15) Uani 1 1 d . . . . .
H70A H 0.045453 0.993972 0.429982 0.061 Uiso 1 1 calc GR . . . .
H70B H -0.008870 1.012892 0.374976 0.061 Uiso 1 1 calc GR . . . .
H70C H 0.067720 0.981467 0.363839 0.061 Uiso 1 1 calc GR . . . .
C85 C 0.0681(4) 0.88991(13) 0.1382(3) 0.0406(15) Uani 1 1 d . . . . .
H85A H 0.100326 0.892026 0.099303 0.061 Uiso 1 1 calc GR . . . .
H85B H 0.121082 0.883860 0.167899 0.061 Uiso 1 1 calc GR . . . .
H85C H 0.036044 0.911681 0.149026 0.061 Uiso 1 1 calc GR . . . .
C50 C 0.3490(4) 0.92948(15) 0.5554(2) 0.0401(15) Uani 1 1 d . . . . .
H50A H 0.335164 0.952269 0.572431 0.048 Uiso 1 1 calc R . . . .
H50B H 0.356293 0.913032 0.588470 0.048 Uiso 1 1 calc R . . . .
C1 C 0.5361(4) 0.63727(13) 0.2939(2) 0.0319(12) Uani 1 1 d . . . . .
H1A H 0.594003 0.637755 0.322442 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.525018 0.660195 0.277740 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.552306 0.621492 0.261639 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.5473(5) 0.55386(14) 0.4257(3) 0.0502(18) Uani 1 1 d . . . . .
C51 C 0.4490(4) 0.93053(14) 0.5206(2) 0.0382(14) Uani 1 1 d . . . . .
H51 H 0.507923 0.937572 0.547140 0.046 Uiso 0.4 1 calc R . P B 2
C24 C 0.5291(5) 0.94474(14) 0.1457(3) 0.0424(15) Uani 1 1 d . . . . .
H24A H 0.541456 0.969350 0.152615 0.051 Uiso 1 1 calc R . . . .
H24B H 0.568537 0.931796 0.176205 0.051 Uiso 1 1 calc R . . . .
C5 C 0.5440(5) 0.58858(14) 0.3923(3) 0.0424(15) Uani 1 1 d . . . . .
H5A H 0.543673 0.607571 0.421163 0.051 Uiso 1 1 calc R . . . .
H5B H 0.606419 0.590924 0.367424 0.051 Uiso 1 1 calc R . . . .
C30 C 0.0482(4) 0.67300(14) 0.2786(3) 0.0492(17) Uani 1 1 d . . . . .
H30A H 0.046651 0.671049 0.321913 0.074 Uiso 1 1 calc GR . . . .
H30B H 0.038067 0.696896 0.267192 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.115355 0.665005 0.264241 0.074 Uiso 1 1 calc GR . . . .
C40 C -0.0412(4) 0.54217(14) 0.2316(3) 0.0484(17) Uani 1 1 d . . . . .
H40A H -0.047210 0.545229 0.188190 0.058 Uiso 1 1 calc R . . . .
H40B H -0.041634 0.517398 0.240142 0.058 Uiso 1 1 calc R . . . .
C9 C 0.4505(6) 0.54958(15) 0.4624(3) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.453281 0.527467 0.483567 0.069 Uiso 1 1 calc R . . . .
H9B H 0.447135 0.567995 0.492359 0.069 Uiso 1 1 calc R . . . .
C72 C -0.0645(4) 0.73791(14) 0.0890(2) 0.0402(14) Uani 1 1 d . . . . .
H72A H -0.097659 0.744019 0.051133 0.060 Uiso 1 1 calc GR . . . .
H72B H -0.117843 0.734807 0.119110 0.060 Uiso 1 1 calc GR . . . .
H72C H -0.025549 0.716629 0.084312 0.060 Uiso 1 1 calc GR . . . .
C58 C -0.0749(5) 0.87056(15) 0.5077(2) 0.0414(15) Uani 1 1 d . . . . .
H58A H -0.018476 0.886646 0.516289 0.062 Uiso 1 1 calc GR . . . .
H58B H -0.052897 0.847456 0.518695 0.062 Uiso 1 1 calc GR . . . .
H58C H -0.136153 0.876889 0.530562 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.0631(5) 0.55805(15) 0.2544(4) 0.057(2) Uani 1 1 d . . . . .
C19 C 0.3978(5) 0.89816(14) 0.1427(3) 0.0528(19) Uani 1 1 d . . . . .
H19A H 0.438581 0.885601 0.173137 0.063 Uiso 1 1 calc R . . . .
H19B H 0.323742 0.892158 0.147396 0.063 Uiso 1 1 calc R . . . .
C34 C 0.0593(4) 0.59633(14) 0.2367(3) 0.0468(17) Uani 1 1 d . . . . .
H34A H 0.125119 0.607594 0.248585 0.056 Uiso 1 1 calc R . . . .
H34B H 0.051033 0.598443 0.193239 0.056 Uiso 1 1 calc R . . . .
C36 C -0.1209(6) 0.55503(15) 0.3285(3) 0.0566(19) Uani 1 1 d . . . . .
H36A H -0.121144 0.530489 0.338812 0.068 Uiso 1 1 calc R . . . .
H36B H -0.180046 0.566011 0.348652 0.068 Uiso 1 1 calc R . . . .
C26 C 0.5072(5) 0.95434(16) 0.0383(3) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.532891 0.948166 -0.001410 0.070 Uiso 1 1 calc R . . . .
H26B H 0.517666 0.979148 0.044036 0.070 Uiso 1 1 calc R . . . .
C8 C 0.3576(6) 0.55078(14) 0.4241(3) 0.0502(17) Uani 1 1 d . . . . .
H8 H 0.294468 0.547659 0.448875 0.060 Uiso 1 1 calc R . . . .
C18 C 0.3743(5) 0.90746(14) 0.0340(3) 0.0548(18) Uani 1 1 d . U . . .
H18A H 0.299190 0.902535 0.036725 0.066 Uiso 1 1 calc R . . . .
H18B H 0.398282 0.900127 -0.005488 0.066 Uiso 1 1 calc R . . . .
C33 C -0.0191(5) 0.60924(14) 0.3343(3) 0.0505(17) Uani 1 1 d . . . . .
H33A H 0.046727 0.619787 0.348028 0.061 Uiso 1 1 calc R . . . .
H33B H -0.077042 0.620827 0.354549 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3936(6) 0.94609(16) 0.0421(4) 0.070(2) Uani 1 1 d . U . . .
H21 H 0.354634 0.958973 0.010773 0.084 Uiso 1 1 calc R . . . .
C38 C 0.0688(6) 0.55389(18) 0.3217(3) 0.072(2) Uani 1 1 d . . . . .
H38A H 0.067585 0.529340 0.331943 0.086 Uiso 1 1 calc R . . . .
H38B H 0.134821 0.563633 0.336928 0.086 Uiso 1 1 calc R . . . .
C29 C -0.0465(5) 0.65969(15) 0.1873(3) 0.0500(17) Uani 1 1 d . . . . .
H29A H 0.018349 0.653756 0.167583 0.075 Uiso 1 1 calc GR . . . .
H29B H -0.060372 0.684095 0.182240 0.075 Uiso 1 1 calc GR . . . .
H29C H -0.103743 0.646485 0.169846 0.075 Uiso 1 1 calc GR . . . .
C42 C -0.2354(5) 0.54335(15) 0.2395(3) 0.0537(18) Uani 1 1 d . . . . .
H42A H -0.293999 0.555313 0.257380 0.081 Uiso 1 1 calc GR . . . .
H42B H -0.237503 0.519197 0.250597 0.081 Uiso 1 1 calc GR . . . .
H42C H -0.239912 0.545425 0.196264 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.4580(6) 0.49892(14) 0.2918(3) 0.0566(19) Uani 1 1 d . . . . .
H14A H 0.394439 0.499831 0.267545 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.462868 0.476674 0.311400 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.518380 0.502190 0.266398 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.4126(8) 0.9370(2) 0.1514(4) 0.094(2) Uani 1 1 d . U . . .
C37 C -0.0192(6) 0.57127(15) 0.3500(3) 0.064(2) Uani 1 1 d . . . . .
H37 H -0.013051 0.568644 0.393960 0.077 Uiso 1 1 calc R . . . .
C41 C 0.1515(6) 0.54123(18) 0.2260(4) 0.072(2) Uani 1 1 d . . . . .
H41A H 0.150983 0.516856 0.235550 0.108 Uiso 1 1 calc GR . . . .
H41B H 0.216418 0.551454 0.240483 0.108 Uiso 1 1 calc GR . . . .
H41C H 0.146172 0.544183 0.182917 0.108 Uiso 1 1 calc GR . . . .
C22 C 0.3526(6) 0.95541(19) 0.1015(5) 0.087(3) Uani 1 1 d . U . . .
H22A H 0.278257 0.949212 0.103447 0.104 Uiso 1 1 calc R . . . .
H22B H 0.358459 0.980373 0.107263 0.104 Uiso 1 1 calc R . . . .
O11W O 0.2039(5) 0.62657(19) 0.1414(3) 0.042(2) Uani 0.5 1 d . . P . .
H11C H 0.245087 0.643401 0.138352 0.051 Uiso 0.5 1 d R . P . .
H11D H 0.238347 0.608391 0.135752 0.051 Uiso 0.5 1 d R . P . .
O12W O 0.1450(5) 0.66832(15) 0.0628(3) 0.1035(19) Uani 1 1 d . U . . .
H12A H 0.162110 0.668780 0.026581 0.124 Uiso 1 1 d R . . . .
H12B H 0.200080 0.669550 0.083861 0.124 Uiso 1 1 d R . . . .
O10W O 0.3442(6) 0.56889(18) 0.1224(4) 0.052(2) Uani 0.5 1 d . . P . .
H10A H 0.397705 0.580928 0.129729 0.062 Uiso 0.5 1 d R . P . .
H10B H 0.346415 0.561738 0.086929 0.062 Uiso 0.5 1 d R . P . .
C13 C 0.6405(7) 0.5531(2) 0.4662(4) 0.099(3) Uani 1 1 d . . . . .
H13A H 0.646909 0.530485 0.484247 0.149 Uiso 1 1 calc GR . . . .
H13B H 0.632630 0.570322 0.497289 0.149 Uiso 1 1 calc GR . . . .
H13C H 0.703001 0.558081 0.443337 0.149 Uiso 1 1 calc GR . . . .
C56 C 0.5328(7) 0.9378(2) 0.5675(3) 0.028(2) Uani 0.6 1 d . . P C 1
H56A H 0.600186 0.940101 0.548271 0.043 Uiso 0.6 1 calc GR . P C 1
H56B H 0.535570 0.918959 0.595987 0.043 Uiso 0.6 1 calc GR . P C 1
H56C H 0.516188 0.959041 0.588276 0.043 Uiso 0.6 1 calc GR . P C 1
C28 C 0.6826(6) 0.9431(2) 0.0826(5) 0.097(3) Uani 1 1 d . . . . .
H28A H 0.711423 0.934030 0.045812 0.146 Uiso 1 1 calc GR . . . .
H28B H 0.718038 0.932506 0.116615 0.146 Uiso 1 1 calc GR . . . .
H28C H 0.692781 0.967834 0.083983 0.146 Uiso 1 1 calc GR . . . .
C27 C 0.3734(7) 0.9470(2) 0.2113(4) 0.094(2) Uani 1 1 d . U . . .
H27A H 0.380193 0.971715 0.216350 0.142 Uiso 1 1 calc GR . . . .
H27B H 0.414162 0.935297 0.242067 0.142 Uiso 1 1 calc GR . . . .
H27C H 0.300276 0.940478 0.214488 0.142 Uiso 1 1 calc GR . . . .
C55 C 0.1760(11) 0.9195(4) 0.5587(7) 0.044(4) Uani 0.4 1 d . . P D 2
H55A H 0.163136 0.943137 0.570984 0.066 Uiso 0.4 1 calc GR . P D 2
H55B H 0.196636 0.905956 0.593354 0.066 Uiso 0.4 1 calc GR . P D 2
H55C H 0.112609 0.909970 0.541044 0.066 Uiso 0.4 1 calc GR . P D 2


_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
P4 O16 1.541(3) . ?
P4 O15 1.548(3) . ?
P4 O14 1.542(3) . ?
P4 O13 1.475(3) . ?
P3 O11 1.500(3) . ?
P3 O12 1.534(3) . ?
P3 O9 1.534(3) . ?
P3 O10 1.534(3) . ?
P1 O2 1.547(3) . ?
P1 O1 1.493(3) . ?
P1 O3 1.538(3) . ?
P1 O4 1.530(3) . ?
P5 O19 1.546(3) . ?
P5 O18 1.539(3) . ?
P5 O17 1.522(3) . ?
P5 O20 1.499(3) . ?
P7 O31 1.547(3) . ?
P7 O30 1.540(3) . ?
P7 O29 1.557(3) . ?
P7 O32 1.491(3) . ?
P6 O21 1.486(3) . ?
P6 O23 1.543(3) . ?
P6 O22 1.544(3) . ?
P6 O24 1.548(3) . ?
P8 O27 1.493(3) . ?
P8 O28 1.539(3) . ?
P8 O26 1.541(3) . ?
P8 O25 1.531(3) . ?
P2 O6 1.561(3) . ?
P2 O7 1.550(3) . ?
P2 O8 1.545(3) . ?
P2 O5 1.469(3) . ?
Al1 O6 1.747(3) . ?
Al1 O3 1.734(3) . ?
Al1 O29 1.737(3) 4_576 ?
Al1 O9 1.748(3) . ?
Al4 O16 1.721(3) . ?
Al4 O30 1.741(3) . ?
Al4 O19 1.745(3) . ?
Al4 O22 1.723(3) . ?
Al5 O2 1.751(3) 1_655 ?
Al5 O18 1.733(3) . ?
Al5 O26 1.737(3) . ?
Al5 O24 1.716(3) . ?
Al2 O28 1.731(3) 1_455 ?
Al2 O14 1.716(3) . ?
Al2 O10 1.726(3) . ?
Al2 O4 1.737(3) . ?
Al6 O31 1.744(3) . ?
Al6 O23 1.735(3) . ?
Al6 O7 1.734(3) 4_675 ?
Al6 O25 1.739(3) . ?
Al3 O12 1.743(3) . ?
Al3 O15 1.731(3) . ?
Al3 O8 1.725(3) . ?
Al3 O17 1.727(3) . ?
O5W H5WA 0.8507 . ?
O5W H5WB 0.8513 . ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.8504 . ?
O2W H2WA 0.8504 . ?
O2W H2WB 0.8503 . ?
O6W H6WA 0.8501 . ?
O6W H6WB 0.8502 . ?
O7W H7WA 0.8499 . ?
O7W H7WB 0.8497 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
N2 H2 1.0000 . ?
N2 C17 1.532(5) . ?
N2 C16 1.495(5) . ?
N2 C15 1.495(6) . ?
O8W H8WA 0.8500 . ?
O8W H8WB 0.8498 . ?
N6 H6 1.0000 . ?
N6 C3 1.537(6) . ?
N6 C2 1.491(6) . ?
N6 C1 1.503(6) . ?
N5 H5 1.0000 . ?
N5 C60 1.528(6) . ?
N5 C59 1.487(6) . ?
N5 C58 1.510(6) . ?
N4 H4 1.0000 . ?
N4 C45 1.529(6) . ?
N4 C44 1.500(6) . ?
N4 C43 1.498(6) . ?
N1 H1 1.0000 . ?
N1 C74 1.531(6) . ?
N1 C73 1.501(5) . ?
N1 C72 1.479(6) . ?
N3 H3 1.0000 . ?
N3 C31 1.532(6) . ?
N3 C30 1.502(7) . ?
N3 C29 1.495(7) . ?
C60 C62 1.529(6) . ?
C60 C63 1.533(6) . ?
C60 C61 1.547(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C69 1.542(6) . ?
C69 C64 1.529(7) . ?
C69 C68 1.527(7) . ?
C69 C70 1.533(7) . ?
C82 C77 1.530(6) . ?
C82 C81 1.518(6) . ?
C82 C86 1.534(6) . ?
C82 C83 1.540(6) . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
C74 C77 1.528(6) . ?
C74 C75 1.530(6) . ?
C74 C76 1.525(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.531(7) . ?
C54 C49 1.523(7) . ?
C53 C48 1.540(6) . ?
C53 C52 1.519(7) . ?
C53 C57 1.503(7) . ?
C17 C20 1.523(6) . ?
C17 C19 1.501(7) . ?
C17 C18 1.517(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C3 C6 1.531(6) . ?
C3 C4 1.533(7) . ?
C3 C5 1.514(7) . ?
C12 C6 1.534(7) . ?
C12 C7 1.523(7) . ?
C12 C11 1.528(7) . ?
C12 C14 1.520(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.529(7) . ?
C45 C48 1.533(6) . ?
C45 C46 1.530(6) . ?
C45 C47 1.524(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.536(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C67 1.530(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C84 1.546(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.535(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.526(7) . ?
C66 C67 1.517(7) . ?
C65 C71 1.533(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C80 1.532(6) . ?
C80 C81 1.538(6) . ?
C80 C79 1.531(7) . ?
C80 C85 1.518(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C49 1.534(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.531(7) . ?
C32 C35 1.527(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 C20 1.543(7) . ?
C25 C24 1.512(8) . ?
C25 C26 1.500(7) . ?
C25 C28 1.524(9) . ?
C49 H49 1.0000 . ?
C49 C50 1.523(7) . ?
C49 C55 1.453(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.528(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.536(7) . ?
C67 H67 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C84 1.524(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C31 C34 1.518(7) . ?
C31 C33 1.531(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C84 H84 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C35 C40 1.530(8) . ?
C35 C36 1.524(8) . ?
C35 C42 1.529(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.532(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.550(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C8 1.545(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.516(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 C5 1.557(8) . ?
C10 C9 1.514(9) . ?
C10 C13 1.501(9) . ?
C51 H51 1.0000 . ?
C51 C56 1.529(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.538(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.563(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.470(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C39 C34 1.553(8) . ?
C39 C38 1.530(10) . ?
C39 C41 1.470(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C23 1.547(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.531(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C21 1.502(10) . ?
C8 H8 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C21 1.545(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C37 1.530(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.492(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.474(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 C22 1.538(12) . ?
C23 C27 1.500(11) . ?
C37 H37 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O11W H11C 0.8500 . ?
O11W H11D 0.8500 . ?
O12W H12A 0.8501 . ?
O12W H12B 0.8500 . ?
O10W H10A 0.8501 . ?
O10W H10B 0.8500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
O16 P4 O15 107.14(16) . . ?
O16 P4 O14 104.54(16) . . ?
O14 P4 O15 106.87(16) . . ?
O13 P4 O16 113.58(17) . . ?
O13 P4 O15 112.04(17) . . ?
O13 P4 O14 112.13(17) . . ?
O11 P3 O12 110.03(17) . . ?
O11 P3 O9 110.43(16) . . ?
O11 P3 O10 110.50(16) . . ?
O9 P3 O12 108.84(17) . . ?
O10 P3 O12 107.76(17) . . ?
O10 P3 O9 109.22(17) . . ?
O1 P1 O2 112.64(17) . . ?
O1 P1 O3 110.13(16) . . ?
O1 P1 O4 111.30(17) . . ?
O3 P1 O2 106.34(16) . . ?
O4 P1 O2 107.89(16) . . ?
O4 P1 O3 108.31(17) . . ?
O18 P5 O19 108.06(16) . . ?
O17 P5 O19 109.05(16) . . ?
O17 P5 O18 106.53(16) . . ?
O20 P5 O19 110.53(16) . . ?
O20 P5 O18 111.33(17) . . ?
O20 P5 O17 111.19(17) . . ?
O31 P7 O29 107.22(15) . . ?
O30 P7 O31 106.01(15) . . ?
O30 P7 O29 107.52(16) . . ?
O32 P7 O31 111.71(17) . . ?
O32 P7 O30 112.10(17) . . ?
O32 P7 O29 111.95(16) . . ?
O21 P6 O23 112.59(16) . . ?
O21 P6 O22 111.07(17) . . ?
O21 P6 O24 110.45(16) . . ?
O23 P6 O22 107.75(16) . . ?
O23 P6 O24 107.42(16) . . ?
O22 P6 O24 107.34(16) . . ?
O27 P8 O28 112.32(17) . . ?
O27 P8 O26 110.30(16) . . ?
O27 P8 O25 110.39(17) . . ?
O28 P8 O26 108.26(16) . . ?
O25 P8 O28 105.94(16) . . ?
O25 P8 O26 109.50(16) . . ?
O7 P2 O6 106.99(16) . . ?
O8 P2 O6 106.63(15) . . ?
O8 P2 O7 105.51(16) . . ?
O5 P2 O6 112.56(18) . . ?
O5 P2 O7 113.26(17) . . ?
O5 P2 O8 111.40(18) . . ?
O6 Al1 O9 107.47(15) . . ?
O3 Al1 O6 110.95(14) . . ?
O3 Al1 O29 108.95(14) . 4_576 ?
O3 Al1 O9 108.62(15) . . ?
O29 Al1 O6 110.40(14) 4_576 . ?
O29 Al1 O9 110.43(15) 4_576 . ?
O16 Al4 O30 105.97(14) . . ?
O16 Al4 O19 109.48(15) . . ?
O16 Al4 O22 110.52(15) . . ?
O30 Al4 O19 109.44(14) . . ?
O22 Al4 O30 112.11(14) . . ?
O22 Al4 O19 109.26(15) . . ?
O18 Al5 O2 105.80(14) . 1_655 ?
O18 Al5 O26 109.27(15) . . ?
O26 Al5 O2 112.14(15) . 1_655 ?
O24 Al5 O2 108.02(14) . 1_655 ?
O24 Al5 O18 111.54(15) . . ?
O24 Al5 O26 110.02(14) . . ?
O28 Al2 O4 112.07(15) 1_455 . ?
O14 Al2 O28 104.87(14) . 1_455 ?
O14 Al2 O10 113.55(15) . . ?
O14 Al2 O4 109.45(15) . . ?
O10 Al2 O28 107.51(15) . 1_455 ?
O10 Al2 O4 109.35(15) . . ?
O23 Al6 O31 110.76(15) . . ?
O23 Al6 O25 110.74(15) . . ?
O7 Al6 O31 110.55(14) 4_675 . ?
O7 Al6 O23 109.46(15) 4_675 . ?
O7 Al6 O25 109.26(15) 4_675 . ?
O25 Al6 O31 106.02(15) . . ?
O15 Al3 O12 110.67(15) . . ?
O8 Al3 O12 110.52(15) . . ?
O8 Al3 O15 108.47(15) . . ?
O8 Al3 O17 107.35(15) . . ?
O17 Al3 O12 107.67(16) . . ?
O17 Al3 O15 112.12(15) . . ?
P2 O6 Al1 135.59(18) . . ?
P1 O2 Al5 139.98(18) . 1_455 ?
H5WA O5W H5WB 104.4 . . ?
P8 O28 Al2 137.60(18) . 1_655 ?
P7 O31 Al6 134.25(18) . . ?
P3 O12 Al3 144.3(2) . . ?
P6 O23 Al6 140.4(2) . . ?
P4 O16 Al4 148.9(2) . . ?
P1 O3 Al1 146.8(2) . . ?
P2 O7 Al6 134.82(19) . 4_576 ?
P7 O30 Al4 131.61(18) . . ?
P5 O19 Al4 141.88(19) . . ?
P4 O15 Al3 143.3(2) . . ?
P5 O18 Al5 139.07(18) . . ?
P4 O14 Al2 141.87(18) . . ?
P8 O26 Al5 143.8(2) . . ?
P2 O8 Al3 134.87(18) . . ?
P7 O29 Al1 130.88(18) . 4_675 ?
P3 O9 Al1 141.99(19) . . ?
P6 O22 Al4 151.0(2) . . ?
P5 O17 Al3 164.1(2) . . ?
P3 O10 Al2 149.9(2) . . ?
P6 O24 Al5 146.9(2) . . ?
P1 O4 Al2 144.2(2) . . ?
P8 O25 Al6 145.2(2) . . ?
H3WA O3W H3WB 104.5 . . ?
H2WA O2W H2WB 104.4 . . ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7W H7WB 104.4 . . ?
H1WA O1W H1WB 104.6 . . ?
C17 N2 H2 106.5 . . ?
C16 N2 H2 106.5 . . ?
C16 N2 C17 113.9(3) . . ?
C16 N2 C15 108.7(4) . . ?
C15 N2 H2 106.5 . . ?
C15 N2 C17 114.0(3) . . ?
H8WA O8W H8WB 108.5 . . ?
C3 N6 H6 106.0 . . ?
C2 N6 H6 106.0 . . ?
C2 N6 C3 114.6(4) . . ?
C2 N6 C1 108.7(4) . . ?
C1 N6 H6 106.0 . . ?
C1 N6 C3 114.9(4) . . ?
C60 N5 H5 105.9 . . ?
C59 N5 H5 105.9 . . ?
C59 N5 C60 115.1(3) . . ?
C59 N5 C58 108.9(4) . . ?
C58 N5 H5 105.9 . . ?
C58 N5 C60 114.4(4) . . ?
C45 N4 H4 106.3 . . ?
C44 N4 H4 106.3 . . ?
C44 N4 C45 114.7(3) . . ?
C43 N4 H4 106.3 . . ?
C43 N4 C45 114.4(3) . . ?
C43 N4 C44 108.3(4) . . ?
C74 N1 H1 105.8 . . ?
C73 N1 H1 105.8 . . ?
C73 N1 C74 114.3(3) . . ?
C72 N1 H1 105.8 . . ?
C72 N1 C74 114.1(4) . . ?
C72 N1 C73 110.2(4) . . ?
C31 N3 H3 105.7 . . ?
C30 N3 H3 105.7 . . ?
C30 N3 C31 114.7(4) . . ?
C29 N3 H3 105.7 . . ?
C29 N3 C31 115.4(4) . . ?
C29 N3 C30 108.9(4) . . ?
N5 C60 C62 111.8(3) . . ?
N5 C60 C63 108.3(3) . . ?
N5 C60 C61 108.0(3) . . ?
C62 C60 C63 109.4(4) . . ?
C62 C60 C61 110.2(4) . . ?
C63 C60 C61 109.1(4) . . ?
C60 C62 H62A 109.8 . . ?
C60 C62 H62B 109.8 . . ?
C60 C62 C69 109.3(4) . . ?
H62A C62 H62B 108.3 . . ?
C69 C62 H62A 109.8 . . ?
C69 C62 H62B 109.8 . . ?
C64 C69 C62 108.5(4) . . ?
C64 C69 C70 109.8(4) . . ?
C68 C69 C62 109.6(4) . . ?
C68 C69 C64 108.1(4) . . ?
C68 C69 C70 110.6(4) . . ?
C70 C69 C62 110.2(4) . . ?
C77 C82 C86 109.3(4) . . ?
C77 C82 C83 108.6(4) . . ?
C81 C82 C77 109.0(4) . . ?
C81 C82 C86 111.0(4) . . ?
C81 C82 C83 109.0(4) . . ?
C86 C82 C83 110.0(4) . . ?
H9WA O9W H9WB 108.4 . . ?
H4WA O4W H4WB 108.8 . . ?
C77 C74 N1 111.2(3) . . ?
C77 C74 C75 109.6(4) . . ?
C75 C74 N1 108.7(3) . . ?
C76 C74 N1 108.7(4) . . ?
C76 C74 C77 109.4(3) . . ?
C76 C74 C75 109.3(4) . . ?
H54A C54 H54B 108.0 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C49 C54 H54A 109.4 . . ?
C49 C54 H54B 109.4 . . ?
C49 C54 C53 111.3(4) . . ?
C54 C53 C48 107.5(4) . . ?
C52 C53 C54 108.1(4) . . ?
C52 C53 C48 109.1(4) . . ?
C57 C53 C54 110.8(4) . . ?
C57 C53 C48 110.2(4) . . ?
C57 C53 C52 111.2(5) . . ?
C20 C17 N2 109.2(4) . . ?
C19 C17 N2 110.9(4) . . ?
C19 C17 C20 109.4(4) . . ?
C19 C17 C18 111.5(5) . . ?
C18 C17 N2 108.0(4) . . ?
C18 C17 C20 107.8(4) . . ?
C82 C77 H77A 109.6 . . ?
C82 C77 H77B 109.6 . . ?
C74 C77 C82 110.1(3) . . ?
C74 C77 H77A 109.6 . . ?
C74 C77 H77B 109.6 . . ?
H77A C77 H77B 108.2 . . ?
C6 C3 N6 111.5(4) . . ?
C6 C3 C4 110.4(4) . . ?
C4 C3 N6 107.4(4) . . ?
C5 C3 N6 109.5(4) . . ?
C5 C3 C6 109.8(4) . . ?
C5 C3 C4 108.2(4) . . ?
C7 C12 C6 109.2(4) . . ?
C7 C12 C11 107.8(4) . . ?
C11 C12 C6 109.1(4) . . ?
C14 C12 C6 109.2(4) . . ?
C14 C12 C7 110.8(5) . . ?
C14 C12 C11 110.7(5) . . ?
C69 C64 H64A 109.2 . . ?
C69 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 C69 112.1(4) . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
N4 C45 C48 108.1(3) . . ?
N4 C45 C46 111.9(4) . . ?
C46 C45 C48 109.5(4) . . ?
C47 C45 N4 108.7(4) . . ?
C47 C45 C48 109.1(4) . . ?
C47 C45 C46 109.5(4) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 C65 110.6(4) . . ?
H63A C63 H63B 108.1 . . ?
C65 C63 H63A 109.5 . . ?
C65 C63 H63B 109.5 . . ?
C60 C61 H61A 110.0 . . ?
C60 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
C67 C61 C60 108.4(4) . . ?
C67 C61 H61A 110.0 . . ?
C67 C61 H61B 110.0 . . ?
C53 C48 H48A 109.5 . . ?
C53 C48 H48B 109.5 . . ?
C45 C48 C53 110.7(4) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C74 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
C74 C75 C84 109.0(4) . . ?
H75A C75 H75B 108.3 . . ?
C84 C75 H75A 109.9 . . ?
C84 C75 H75B 109.9 . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C69 C68 C67 110.1(4) . . ?
H68A C68 H68B 108.1 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H66A C66 H66B 108.2 . . ?
C65 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
C67 C66 C65 110.1(4) . . ?
C64 C65 C63 107.3(4) . . ?
C64 C65 C71 111.3(4) . . ?
C66 C65 C64 109.0(4) . . ?
C66 C65 C63 109.1(4) . . ?
C66 C65 C71 110.0(4) . . ?
C71 C65 C63 110.2(4) . . ?
N5 C59 H59A 109.5 . . ?
N5 C59 H59B 109.5 . . ?
N5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C74 C76 H76A 109.4 . . ?
C74 C76 H76B 109.4 . . ?
C74 C76 C80 111.4(4) . . ?
H76A C76 H76B 108.0 . . ?
C80 C76 H76A 109.4 . . ?
C80 C76 H76B 109.4 . . ?
C76 C80 C81 107.4(4) . . ?
C79 C80 C76 108.2(4) . . ?
C79 C80 C81 108.8(4) . . ?
C85 C80 C76 110.5(4) . . ?
C85 C80 C81 111.1(4) . . ?
C85 C80 C79 110.7(4) . . ?
C82 C81 C80 111.9(4) . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
C45 C46 C49 109.0(4) . . ?
H46A C46 H46B 108.3 . . ?
C49 C46 H46A 109.9 . . ?
C49 C46 H46B 109.9 . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C35 C32 H32A 109.5 . . ?
C35 C32 H32B 109.5 . . ?
C35 C32 C31 110.7(4) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C25 C20 108.1(4) . . ?
C24 C25 C28 107.7(5) . . ?
C26 C25 C20 108.9(4) . . ?
C26 C25 C24 109.9(5) . . ?
C26 C25 C28 111.6(6) . . ?
C28 C25 C20 110.6(5) . . ?
C54 C49 C46 109.1(4) . . ?
C54 C49 H49 109.7 . . ?
C46 C49 H49 109.7 . . ?
C50 C49 C54 109.4(4) . . ?
C50 C49 C46 109.4(4) . . ?
C50 C49 H49 109.7 . . ?
C55 C49 C54 115.9(7) . . ?
C55 C49 C46 113.4(7) . . ?
C55 C49 C50 99.1(7) . . ?
C3 C6 C12 109.7(4) . . ?
C3 C6 H6A 109.7 . . ?
C3 C6 H6B 109.7 . . ?
C12 C6 H6A 109.7 . . ?
C12 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C53 C52 C51 111.5(4) . . ?
H52A C52 H52B 108.0 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C83 H83A 109.7 . . ?
C82 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 C82 110.0(4) . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C61 C67 C68 109.5(4) . . ?
C61 C67 H67 109.1 . . ?
C68 C67 H67 109.1 . . ?
C66 C67 C61 110.3(4) . . ?
C66 C67 C68 109.7(4) . . ?
C66 C67 H67 109.1 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C12 C7 H7A 109.4 . . ?
C12 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C12 111.3(5) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C84 C79 C80 110.8(4) . . ?
C84 C79 H79A 109.5 . . ?
C84 C79 H79B 109.5 . . ?
N1 C73 H73A 109.5 . . ?
N1 C73 H73B 109.5 . . ?
N1 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C32 C31 N3 107.6(4) . . ?
C34 C31 N3 111.7(4) . . ?
C34 C31 C32 109.7(4) . . ?
C34 C31 C33 109.3(5) . . ?
C33 C31 N3 109.6(4) . . ?
C33 C31 C32 108.9(5) . . ?
N6 C2 H2A 109.5 . . ?
N6 C2 H2B 109.5 . . ?
N6 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C20 C25 110.7(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C25 C20 H20A 109.5 . . ?
C25 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C75 C84 H84 109.6 . . ?
C83 C84 C75 108.7(4) . . ?
C83 C84 H84 109.6 . . ?
C79 C84 C75 109.5(4) . . ?
C79 C84 C83 109.7(4) . . ?
C79 C84 H84 109.6 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C32 C35 C40 108.8(5) . . ?
C32 C35 C42 109.3(5) . . ?
C36 C35 C32 108.5(5) . . ?
C36 C35 C40 108.5(5) . . ?
C36 C35 C42 111.3(5) . . ?
C42 C35 C40 110.4(5) . . ?
C45 C47 H47A 109.6 . . ?
C45 C47 H47B 109.6 . . ?
C45 C47 C51 110.1(4) . . ?
H47A C47 H47B 108.1 . . ?
C51 C47 H47A 109.6 . . ?
C51 C47 H47B 109.6 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C12 C11 C10 110.0(4) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C3 C4 C8 109.2(4) . . ?
H4A C4 H4B 108.3 . . ?
C8 C4 H4A 109.8 . . ?
C8 C4 H4B 109.8 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.5(4) . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
N6 C1 H1A 109.5 . . ?
N6 C1 H1B 109.5 . . ?
N6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C10 C5 106.6(5) . . ?
C9 C10 C11 110.2(5) . . ?
C9 C10 C5 110.2(5) . . ?
C13 C10 C11 111.7(6) . . ?
C13 C10 C5 109.2(5) . . ?
C13 C10 C9 108.9(6) . . ?
C52 C51 C47 109.5(4) . . ?
C52 C51 H51 110.0 . . ?
C52 C51 C56 117.7(5) . . ?
C47 C51 H51 110.0 . . ?
C50 C51 C52 108.6(4) . . ?
C50 C51 C47 108.7(5) . . ?
C50 C51 H51 110.0 . . ?
C50 C51 C56 104.2(5) . . ?
C56 C51 C47 107.8(5) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 C23 110.6(5) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C3 C5 C10 109.5(4) . . ?
C3 C5 H5A 109.8 . . ?
C3 C5 H5B 109.8 . . ?
C10 C5 H5A 109.8 . . ?
C10 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 C39 110.7(5) . . ?
H40A C40 H40B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 C10 110.2(5) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
N1 C72 H72A 109.5 . . ?
N1 C72 H72B 109.5 . . ?
N1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C34 C39 C40 106.1(5) . . ?
C38 C39 C40 108.4(6) . . ?
C38 C39 C34 111.0(5) . . ?
C41 C39 C40 110.3(5) . . ?
C41 C39 C34 110.1(6) . . ?
C41 C39 C38 110.9(6) . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.8 . . ?
C17 C19 C23 109.5(5) . . ?
H19A C19 H19B 108.2 . . ?
C23 C19 H19A 109.8 . . ?
C23 C19 H19B 109.8 . . ?
C31 C34 C39 109.7(5) . . ?
C31 C34 H34A 109.7 . . ?
C31 C34 H34B 109.7 . . ?
C39 C34 H34A 109.7 . . ?
C39 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.6(6) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C21 110.2(5) . . ?
H26A C26 H26B 108.1 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C7 C8 C4 109.8(5) . . ?
C7 C8 H8 109.3 . . ?
C4 C8 H8 109.3 . . ?
C9 C8 C7 110.6(5) . . ?
C9 C8 C4 108.7(5) . . ?
C9 C8 H8 109.3 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C21 109.0(5) . . ?
H18A C18 H18B 108.3 . . ?
C21 C18 H18A 109.9 . . ?
C21 C18 H18B 109.9 . . ?
C31 C33 H33A 109.7 . . ?
C31 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C37 C33 C31 109.7(5) . . ?
C37 C33 H33A 109.7 . . ?
C37 C33 H33B 109.7 . . ?
C26 C21 C18 111.1(6) . . ?
C26 C21 H21 109.4 . . ?
C18 C21 H21 109.4 . . ?
C22 C21 C26 110.7(6) . . ?
C22 C21 C18 106.7(6) . . ?
C22 C21 H21 109.4 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C37 C38 C39 110.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C23 C19 107.6(7) . . ?
C22 C23 C24 109.2(7) . . ?
C22 C23 C19 108.0(7) . . ?
C27 C23 C24 111.3(8) . . ?
C27 C23 C19 109.2(7) . . ?
C27 C23 C22 111.4(8) . . ?
C36 C37 H37 109.2 . . ?
C33 C37 C36 109.5(5) . . ?
C33 C37 H37 109.2 . . ?
C38 C37 C36 109.3(6) . . ?
C38 C37 C33 110.3(7) . . ?
C38 C37 H37 109.2 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 C22 C23 111.2(6) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
H11C O11W H11D 108.1 . . ?
H12A O12W H12B 108.2 . . ?
H10A O10W H10B 109.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
