# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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. 
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data_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2019624'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C150 H192 N100 O74 Y4, 4.17(Cl), 4(O), C30 H30 N20 O10'
_chemical_formula_sum            'C180 H222 Cl4.16 N120 O88 Y4'
_chemical_formula_weight         5978.05
_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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 '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                   21.587(4)
_cell_length_b                   22.499(5)
_cell_length_c                   40.093(8)
_cell_angle_alpha                89.68(3)
_cell_angle_beta                 80.68(3)
_cell_angle_gamma                73.87(3)
_cell_volume                     18443(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.943
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6146
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            218308
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.943
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_wavelength     0.71077
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                34779
_reflns_number_total             60929
_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_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3644
_refine_ls_number_reflns         60929
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1037
_refine_ls_restrained_S_all      1.090
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3386
_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 O(H,H) groups
2. Restrained distances
 H2WA-H65A
 2 with sigma of 0.02
 H10H-H9WB
 2 with sigma of 0.02
 H12H-H14B
 2 with sigma of 0.02
3. Others
 Fixed Sof: Cl(0.33333) Cl1(0.5) Cl2(0.33333) Cl3(0.5) Cl4(0.33333)
 Cl5(0.33333) Cl6(0.33333) Cl7(0.33333) Cl8(0.33333) Cl10(0.33333) Cl11(0.5)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB),
 O10W(H10A,H10B), O11W(H11A,H11B), O12W(H12A,H12B), O13W(H13A,H13B), O14W(H14A,
 H14B), O15W(H15A,H15B), O17W(H17A,H17B), O18W(H18A,H18B), O19W(H19A,H19B),
 O20W(H20A,H20B), O22W(H22A,H22B), O23W(H23A,H23B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C20(H20), C21(H21),
 C26(H26), C27(H27), C32(H32), C33(H33), C38(H38), C39(H39), C44(H44), C45(H45),
  C50(H50), C51(H51), C56(H56), C57(H57), C62(H62), C63(H63), C68(H68),
 C69(H69), C74(H74), C75(H75), C80(H80), C81(H81), C86(H86), C87(H87), C92(H92),
  C93(H93), C98(H98), C99(H99), C104(H104), C105(H105), C110(H110), C111(H111),
 C116(H116), C117(H117), C122(H122), C123(H123), C128(H128), C129(H129),
 C134(H134), C135(H135), C140(H140), C141(H141), C146(H146), C147(H147),
 C152(H152), C153(H153), C158(H158), C159(H159), C164(H164), C165(H165),
 C170(H170), C171(H171), C176(H176), C177(H177)
4.c Secondary CH2 refined with riding coordinates:
 C0AN(H0AA,H0AB), C5(H5A,H5B), C6(H6A,H6B), C09M(H09A,H09B), C11(H11C,H11D),
 C12(H12C,H12D), C17(H17C,H17D), C18(H18C,H18D), C23(H23C,H23D), C24(H24A,H24B),
  C29(H29A,H29B), C30(H30A,H30B), C35(H35A,H35B), C36(H36A,H36B), C41(H41A,
 H41B), C42(H42A,H42B), C47(H47A,H47B), C48(H48A,H48B), C53(H53A,H53B),
 C54(H54A,H54B), C59(H59A,H59B), C60(H60A,H60B), C65(H65A,H65B), C66(H66A,H66B),
  C71(H71A,H71B), C72(H72A,H72B), C77(H77A,H77B), C78(H78A,H78B), C83(H83A,
 H83B), C84(H84A,H84B), C89(H89A,H89B), C90(H90A,H90B), C95(H95A,H95B),
 C96(H96A,H96B), C101(H10C,H10D), C102(H10E,H10F), C107(H10G,H10H), C108(H10I,
 H10J), C113(H11E,H11F), C114(H11G,H11H), C119(H11I,H11J), C120(H12E,H12F),
 C125(H12G,H12H), C126(H12I,H12J), C131(H13C,H13D), C132(H13E,H13F), C137(H13G,
 H13H), C138(H13I,H13J), C143(H14C,H14D), C144(H14E,H14F), C149(H14G,H14H),
 C150(H15C,H15D), C155(H15E,H15F), C156(H15G,H15H), C161(H16A,H16B), C162(H16C,
 H16D), C167(H16E,H16F), C168(H16G,H16H), C173(H17E,H17F), C174(H17G,H17H)
;
_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
Y1 Y 0.31490(4) 0.49534(3) 0.21873(2) 0.05061(19) Uani 1 1 d . . . . .
Y2 Y 0.70095(4) 0.39977(3) 0.18337(2) 0.0520(2) Uani 1 1 d . . . . .
Y3 Y 0.70236(4) 0.87166(3) 0.31306(2) 0.0526(2) Uani 1 1 d . . . . .
Y4 Y 0.32792(5) 0.96649(4) 0.33745(2) 0.0670(2) Uani 1 1 d . . . . .
O1 O 0.2312(3) 0.4513(2) 0.21018(12) 0.0593(13) Uani 1 1 d . . . . .
O1W O 0.3122(3) 0.5219(2) 0.16231(12) 0.0642(14) Uani 1 1 d . . . . .
H1WA H 0.2721 0.5416 0.1594 0.096 Uiso 1 1 d GR . . . .
H1WB H 0.3215 0.4883 0.1492 0.096 Uiso 1 1 d GR . . . .
O2 O 0.2403(3) 0.4362(2) 0.31596(12) 0.0601(14) Uani 1 1 d . . . . .
O2W O 0.2142(3) 0.5691(2) 0.22555(14) 0.0630(14) Uani 1 1 d . . . . .
H2WA H 0.1867 0.5622 0.2438 0.094 Uiso 1 1 d DGR . . . .
H2WB H 0.1920 0.5668 0.2085 0.094 Uiso 1 1 d GR . . . .
O3 O 0.3365(3) 0.4043(2) 0.39320(11) 0.0511(12) Uani 1 1 d . . . . .
O3W O 0.3394(3) 0.5924(2) 0.21351(13) 0.0680(16) Uani 1 1 d . . . . .
H3WA H 0.3339 0.6122 0.2337 0.102 Uiso 1 1 d GR . . . .
H3WB H 0.3109 0.6195 0.2029 0.102 Uiso 1 1 d GR . . . .
O4 O 0.5115(3) 0.3629(2) 0.41702(11) 0.0524(12) Uani 1 1 d . . . . .
O4W O 0.4252(3) 0.4775(4) 0.21951(18) 0.094(2) Uani 1 1 d . . . . .
H4WA H 0.4372 0.5141 0.2217 0.141 Uiso 1 1 d GR . . . .
H4WB H 0.4522 0.4607 0.1990 0.141 Uiso 1 1 d GR . . . .
O5 O 0.6892(3) 0.3149(2) 0.35652(12) 0.0573(13) Uani 1 1 d . . . . .
O5W O 0.3268(3) 0.4126(2) 0.25559(12) 0.0592(13) Uani 1 1 d . . . . .
H5WA H 0.3253 0.3795 0.2453 0.089 Uiso 1 1 d GR . . . .
H5WB H 0.2936 0.4200 0.2717 0.089 Uiso 1 1 d GR . . . .
O6 O 0.7889(3) 0.3039(2) 0.26500(12) 0.0604(14) Uani 1 1 d . . . . .
O6W O 0.3677(4) 0.4045(3) 0.18252(16) 0.093(2) Uani 1 1 d . . . . .
H6WA H 0.4104 0.4035 0.1713 0.140 Uiso 1 1 d GR . . . .
H6WB H 0.3474 0.4015 0.1635 0.140 Uiso 1 1 d GR . . . .
O7 O 0.7890(3) 0.3159(2) 0.15965(12) 0.0564(13) Uani 1 1 d . . . . .
O7W O 0.6704(4) 0.5093(3) 0.18370(14) 0.0783(18) Uani 1 1 d . . . . .
H7WA H 0.6789 0.5241 0.2018 0.117 Uiso 1 1 d GR . . . .
H7WB H 0.6283 0.5233 0.1856 0.117 Uiso 1 1 d GR . . . .
O8 O 0.6863(3) 0.3488(2) 0.07952(12) 0.0604(14) Uani 1 1 d . . . . .
O8W O 0.6985(3) 0.4248(2) 0.12689(13) 0.0698(16) Uani 1 1 d . . . . .
H8WA H 0.6903 0.4656 0.1244 0.105 Uiso 1 1 d GR . . . .
H8WB H 0.6648 0.4165 0.1195 0.105 Uiso 1 1 d GR . . . .
O9 O 0.5021(3) 0.3881(2) 0.06519(14) 0.0622(14) Uani 1 1 d . . . . .
O9W O 0.7973(3) 0.4278(3) 0.17033(14) 0.0720(17) Uani 1 1 d . . . . .
H9WA H 0.8334 0.3972 0.1742 0.108 Uiso 1 1 d GR . . . .
H9WB H 0.7987 0.4596 0.1842 0.108 Uiso 1 1 d DGR . . . .
O10 O 0.3242(3) 0.4354(2) 0.11221(12) 0.0536(12) Uani 1 1 d . . . . .
O10W O 0.5903(3) 0.4333(4) 0.20241(18) 0.093(2) Uani 1 1 d . . . . .
H10A H 0.5763 0.4566 0.2247 0.139 Uiso 1 1 d GR . . . .
H10B H 0.5692 0.4001 0.2084 0.139 Uiso 1 1 d GR . . . .
O11 O 0.2137(3) 0.1845(2) 0.20976(13) 0.0584(13) Uani 1 1 d . . . . .
O11W O 0.6972(3) 0.3201(2) 0.22175(12) 0.0599(13) Uani 1 1 d . . . . .
H11A H 0.6652 0.3050 0.2196 0.090 Uiso 1 1 d GR . . . .
H11B H 0.6874 0.3354 0.2423 0.090 Uiso 1 1 d GR . . . .
O12 O 0.2009(3) 0.1755(2) 0.31436(12) 0.0591(13) Uani 1 1 d . . . . .
O12W O 0.6509(4) 0.3341(3) 0.15756(16) 0.095(2) Uani 1 1 d . . . . .
H12A H 0.6430 0.3044 0.1717 0.143 Uiso 1 1 d GR . . . .
H12B H 0.6787 0.3109 0.1400 0.143 Uiso 1 1 d GR . . . .
O13 O 0.3267(4) 0.1397(3) 0.37580(15) 0.0788(18) Uani 1 1 d . . . . .
O13W O 0.6742(3) 0.9421(3) 0.36061(15) 0.0767(17) Uani 1 1 d . . . . .
H13A H 0.6570 0.9260 0.3788 0.115 Uiso 1 1 d GR . . . .
H13B H 0.6419 0.9751 0.3578 0.115 Uiso 1 1 d GR . . . .
O14 O 0.5262(4) 0.0890(3) 0.38521(16) 0.099(2) Uani 1 1 d . . . . .
O14W O 0.8023(3) 0.8777(2) 0.32604(12) 0.0581(13) Uani 1 1 d . . . . .
H14A H 0.8196 0.9014 0.3118 0.087 Uiso 1 1 d GR . . . .
H14B H 0.8324 0.8414 0.3228 0.087 Uiso 1 1 d DGR . . . .
O15 O 0.7212(3) 0.0388(2) 0.34676(14) 0.0779(19) Uani 1 1 d . . . . .
O15W O 0.7043(3) 0.9680(2) 0.29229(14) 0.0663(15) Uani 1 1 d . . . . .
H15A H 0.6643 0.9916 0.2919 0.099 Uiso 1 1 d GR . . . .
H15B H 0.7227 0.9646 0.2708 0.099 Uiso 1 1 d GR . . . .
O16 O 0.8260(3) 0.0237(2) 0.25738(13) 0.0660(15) Uani 1 1 d . . . . .
O16W O 0.5919(3) 0.8872(3) 0.33539(19) 0.0839(19) Uani 1 1 d . . . . .
O17 O 0.8063(3) 0.0406(2) 0.15651(13) 0.0603(14) Uani 1 1 d . . . . .
O17W O 0.6952(3) 0.7710(3) 0.29608(14) 0.0673(15) Uani 1 1 d . . . . .
H17A H 0.7084 0.7646 0.2744 0.101 Uiso 1 1 d GR . . . .
H17B H 0.6547 0.7701 0.2988 0.101 Uiso 1 1 d GR . . . .
O18 O 0.6887(3) 0.0740(2) 0.08672(14) 0.0679(15) Uani 1 1 d . . . . .
O18W O 0.6462(4) 0.8887(4) 0.26643(19) 0.103(2) Uani 1 1 d . . . . .
H18A H 0.6178 0.8641 0.2660 0.154 Uiso 1 1 d GR . . . .
H18B H 0.6729 0.8775 0.2453 0.154 Uiso 1 1 d GR . . . .
O19 O 0.5091(3) 0.1140(2) 0.06561(11) 0.0518(12) Uani 1 1 d . . . . .
O19W O 0.3380(4) 1.0620(3) 0.31809(16) 0.101(3) Uani 1 1 d . . . . .
H19A H 0.3150 1.0937 0.3329 0.152 Uiso 1 1 d GR . . . .
H19B H 0.3190 1.0724 0.2996 0.152 Uiso 1 1 d GR . . . .
O20 O 0.3281(3) 0.1614(2) 0.11609(12) 0.0606(14) Uani 1 1 d . . . . .
O20W O 0.2344(4) 1.0373(3) 0.37052(17) 0.110(3) Uani 1 1 d . . . . .
H20A H 0.2335 1.0779 0.3675 0.166 Uiso 1 1 d GR . . . .
H20B H 0.2349 1.0344 0.3932 0.166 Uiso 1 1 d GR . . . .
O21 O 0.3052(2) 0.5343(2) 0.27413(11) 0.0497(11) Uani 1 1 d . . . . .
O21W O 0.3668(6) 1.0120(4) 0.3797(2) 0.138(4) Uani 1 1 d . . . . .
O22 O 0.5088(3) 0.4612(3) 0.26968(12) 0.0766(17) Uani 1 1 d . . . . .
O22W O 0.3282(3) 0.8638(2) 0.32176(13) 0.0656(14) Uani 1 1 d . . . . .
H22A H 0.3689 0.8400 0.3131 0.098 Uiso 1 1 d GR . . . .
H22B H 0.3062 0.8633 0.3044 0.098 Uiso 1 1 d GR . . . .
O23 O 0.7110(3) 0.4349(2) 0.23621(11) 0.0539(12) Uani 1 1 d . . . . .
O23W O 0.3609(3) 0.9541(3) 0.27748(17) 0.093(2) Uani 1 1 d . . . . .
H23A H 0.3729 0.9158 0.2712 0.140 Uiso 1 1 d GR . . . .
H23B H 0.3953 0.9661 0.2719 0.140 Uiso 1 1 d GR . . . .
O24 O 0.8244(3) 0.5280(2) 0.18981(12) 0.0580(13) Uani 1 1 d . . . . .
O25 O 0.8223(3) 0.6850(2) 0.13575(12) 0.0547(12) Uani 1 1 d . . . . .
O26 O 0.7181(3) 0.8316(2) 0.09727(14) 0.0582(13) Uani 1 1 d . . . . .
O27 O 0.5219(3) 0.9107(2) 0.10670(13) 0.0580(13) Uani 1 1 d . . . . .
O27W O 0.4386(4) 0.9160(6) 0.3310(3) 0.172(5) Uani 1 1 d . . . . .
O28 O 0.3339(3) 0.9108(3) 0.14742(16) 0.0722(16) Uani 1 1 d . . . . .
O29 O 0.2050(3) 0.8372(2) 0.19105(13) 0.0640(14) Uani 1 1 d . . . . .
O30 O 0.1904(3) 0.6865(2) 0.24663(13) 0.0624(14) Uani 1 1 d . . . . .
O31 O 0.3396(3) 0.6579(2) 0.40362(12) 0.0525(12) Uani 1 1 d . . . . .
O32 O 0.5132(3) 0.5509(2) 0.41150(12) 0.0557(13) Uani 1 1 d . . . . .
O33 O 0.6850(3) 0.5689(2) 0.37292(12) 0.0579(13) Uani 1 1 d . . . . .
O34 O 0.7829(3) 0.6754(2) 0.32251(12) 0.0567(13) Uani 1 1 d . . . . .
O35 O 0.7857(3) 0.8382(2) 0.26712(12) 0.0538(12) Uani 1 1 d . . . . .
O36 O 0.6906(3) 0.9946(2) 0.22681(12) 0.0599(13) Uani 1 1 d . . . . .
O37 O 0.5082(3) 1.0959(2) 0.21999(12) 0.0590(13) Uani 1 1 d . . . . .
O38 O 0.3271(3) 1.0980(2) 0.25634(12) 0.0532(12) Uani 1 1 d . . . . .
O39 O 0.2348(3) 0.9809(2) 0.31415(12) 0.0560(13) Uani 1 1 d . . . . .
O40 O 0.2443(3) 0.8169(2) 0.36754(12) 0.0559(13) Uani 1 1 d . . . . .
O41 O 0.8251(3) 0.8964(3) 0.38749(13) 0.0617(14) Uani 1 1 d . . . . .
O42 O 0.7139(2) 0.8084(2) 0.35851(11) 0.0494(11) Uani 1 1 d . . . . .
O43 O 0.5149(3) 0.8177(2) 0.36186(15) 0.0660(15) Uani 1 1 d . . . . .
O44 O 0.3144(2) 0.91228(19) 0.38522(11) 0.0488(11) Uani 1 1 d . . . . .
O45 O 0.1938(3) 1.0682(2) 0.43462(13) 0.0654(14) Uani 1 1 d . . . . .
O46 O 0.8218(3) 0.7695(2) 0.52170(13) 0.0618(14) Uani 1 1 d . . . . .
O47 O 0.7125(3) 0.6718(3) 0.49514(12) 0.0613(14) Uani 1 1 d . . . . .
O48 O 0.5139(3) 0.7007(3) 0.49984(11) 0.0588(13) Uani 1 1 d . . . . .
O49 O 0.3175(3) 0.8129(3) 0.52563(11) 0.0594(13) Uani 1 1 d . . . . .
O50 O 0.1806(3) 0.9454(2) 0.57005(13) 0.0665(15) Uani 1 1 d . . . . .
N1 N 0.8491(3) 0.2209(2) 0.17483(13) 0.0483(14) Uani 1 1 d . . . . .
N2 N 0.8197(3) 0.2300(2) 0.12363(14) 0.0467(13) Uani 1 1 d . . . . .
N3 N 0.7533(3) 0.2484(3) 0.07921(14) 0.0527(15) Uani 1 1 d . . . . .
N4 N 0.6710(3) 0.2668(2) 0.05002(13) 0.0447(13) Uani 1 1 d . . . . .
N5 N 0.5590(3) 0.2922(3) 0.03970(14) 0.0500(14) Uani 1 1 d . . . . .
N6 N 0.4492(3) 0.3192(2) 0.04814(13) 0.0430(13) Uani 1 1 d . . . . .
N7 N 0.3379(3) 0.3489(3) 0.07875(14) 0.0510(14) Uani 1 1 d . . . . .
N8 N 0.2580(3) 0.3704(3) 0.12320(13) 0.0471(14) Uani 1 1 d . . . . .
N9 N 0.1962(3) 0.3843(2) 0.18078(13) 0.0450(13) Uani 1 1 d . . . . .
N10 N 0.1759(3) 0.3861(2) 0.23665(14) 0.0476(14) Uani 1 1 d . . . . .
N11 N 0.1770(3) 0.3788(3) 0.29727(14) 0.0527(15) Uani 1 1 d . . . . .
N12 N 0.2002(3) 0.3672(3) 0.34968(14) 0.0531(15) Uani 1 1 d . . . . .
N13 N 0.2677(3) 0.3398(3) 0.39339(14) 0.0525(15) Uani 1 1 d . . . . .
N14 N 0.3482(3) 0.3156(3) 0.42412(14) 0.0490(14) Uani 1 1 d . . . . .
N15 N 0.4628(3) 0.2847(2) 0.42969(13) 0.0438(13) Uani 1 1 d . . . . .
N16 N 0.5715(3) 0.2605(2) 0.42097(14) 0.0475(14) Uani 1 1 d . . . . .
N17 N 0.6812(3) 0.2333(3) 0.38989(13) 0.0506(15) Uani 1 1 d . . . . .
N18 N 0.7662(3) 0.2195(3) 0.34745(15) 0.0567(16) Uani 1 1 d . . . . .
N19 N 0.8302(3) 0.2144(3) 0.29151(14) 0.0509(14) Uani 1 1 d . . . . .
N20 N 0.8507(3) 0.2143(3) 0.23570(14) 0.0524(15) Uani 1 1 d . . . . .
N21 N 0.8584(3) 0.1102(3) 0.17271(15) 0.0568(16) Uani 1 1 d . . . . .
N22 N 0.8258(3) 0.1200(3) 0.12322(14) 0.0509(14) Uani 1 1 d . . . . .
N23 N 0.7571(3) 0.1379(2) 0.07916(15) 0.0517(15) Uani 1 1 d . . . . .
N24 N 0.6711(3) 0.1591(3) 0.05302(14) 0.0507(15) Uani 1 1 d . . . . .
N25 N 0.5610(3) 0.1825(2) 0.03961(14) 0.0492(14) Uani 1 1 d . . . . .
N26 N 0.4524(3) 0.2099(2) 0.04870(13) 0.0477(14) Uani 1 1 d . . . . .
N27 N 0.3410(3) 0.2398(2) 0.08055(12) 0.0445(13) Uani 1 1 d . . . . .
N28 N 0.2591(3) 0.2624(3) 0.12438(15) 0.0548(16) Uani 1 1 d . . . . .
N29 N 0.1946(3) 0.2757(2) 0.18051(14) 0.0477(14) Uani 1 1 d . . . . .
N30 N 0.1644(3) 0.2806(3) 0.23667(14) 0.0504(14) Uani 1 1 d . . . . .
N31 N 0.1617(3) 0.2748(2) 0.29764(14) 0.0477(14) Uani 1 1 d . . . . .
N32 N 0.1912(3) 0.2611(3) 0.34849(14) 0.0555(16) Uani 1 1 d . . . . .
N33 N 0.2554(4) 0.2354(3) 0.39341(15) 0.0573(16) Uani 1 1 d . . . . .
N34 N 0.3523(4) 0.2076(3) 0.41046(16) 0.0599(17) Uani 1 1 d . . . . .
N35 N 0.4683(4) 0.1770(3) 0.41689(15) 0.0559(16) Uani 1 1 d . . . . .
N36 N 0.5777(4) 0.1511(3) 0.40952(17) 0.0642(18) Uani 1 1 d . . . . .
N37 N 0.6928(4) 0.1232(3) 0.38499(16) 0.0663(19) Uani 1 1 d . . . . .
N38 N 0.7836(4) 0.1071(3) 0.34520(14) 0.0610(18) Uani 1 1 d . . . . .
N39 N 0.8420(3) 0.1030(3) 0.28881(14) 0.0554(16) Uani 1 1 d . . . . .
N40 N 0.8639(3) 0.1029(3) 0.23257(15) 0.0578(16) Uani 1 1 d . . . . .
N41 N 0.3402(3) 0.5181(3) 0.32598(13) 0.0474(14) Uani 1 1 d . . . . .
N42 N 0.2459(3) 0.5878(2) 0.32279(14) 0.0438(13) Uani 1 1 d . . . . .
N43 N 0.1802(3) 0.6855(2) 0.30477(13) 0.0446(13) Uani 1 1 d . . . . .
N44 N 0.1534(3) 0.7768(3) 0.27948(15) 0.0518(15) Uani 1 1 d . . . . .
N45 N 0.1589(3) 0.8661(3) 0.24753(14) 0.0493(14) Uani 1 1 d . . . . .
N46 N 0.1900(3) 0.9355(3) 0.21363(14) 0.0518(15) Uani 1 1 d . . . . .
N47 N 0.2585(3) 0.9898(3) 0.17986(16) 0.0572(16) Uani 1 1 d . . . . .
N48 N 0.3516(3) 1.0069(3) 0.15596(15) 0.0516(15) Uani 1 1 d . . . . .
N49 N 0.4623(3) 1.0068(3) 0.13236(14) 0.0513(15) Uani 1 1 d . . . . .
N50 N 0.5717(3) 0.9845(3) 0.12037(14) 0.0482(14) Uani 1 1 d . . . . .
N51 N 0.6848(3) 0.9303(3) 0.12172(15) 0.0543(15) Uani 1 1 d . . . . .
N52 N 0.7744(3) 0.8642(2) 0.13435(14) 0.0458(13) Uani 1 1 d . . . . .
N53 N 0.8402(3) 0.7730(2) 0.15753(14) 0.0483(14) Uani 1 1 d . . . . .
N54 N 0.8665(3) 0.6867(2) 0.18538(14) 0.0477(14) Uani 1 1 d . . . . .
N55 N 0.8667(3) 0.5933(2) 0.21658(13) 0.0440(13) Uani 1 1 d . . . . .
N56 N 0.8411(3) 0.5177(3) 0.24568(14) 0.0479(14) Uani 1 1 d . . . . .
N57 N 0.7732(3) 0.4548(2) 0.27401(13) 0.0468(14) Uani 1 1 d . . . . .
N58 N 0.6803(3) 0.4330(3) 0.29397(13) 0.0467(14) Uani 1 1 d . . . . .
N59 N 0.5649(3) 0.4389(3) 0.31435(13) 0.0487(14) Uani 1 1 d . . . . .
N60 N 0.4557(3) 0.4649(3) 0.32481(13) 0.0482(14) Uani 1 1 d . . . . .
N61 N 0.3478(3) 0.5621(2) 0.38023(13) 0.0396(12) Uani 1 1 d . . . . .
N62 N 0.2649(3) 0.6422(2) 0.37128(13) 0.0445(13) Uani 1 1 d . . . . .
N63 N 0.1992(3) 0.7396(3) 0.35379(13) 0.0464(13) Uani 1 1 d . . . . .
N64 N 0.1756(3) 0.8293(2) 0.32704(14) 0.0472(14) Uani 1 1 d . . . . .
N65 N 0.1753(3) 0.9212(2) 0.29515(13) 0.0434(13) Uani 1 1 d . . . . .
N66 N 0.2003(3) 0.9938(2) 0.26284(14) 0.0458(13) Uani 1 1 d . . . . .
N67 N 0.2640(3) 1.0527(3) 0.22793(14) 0.0478(14) Uani 1 1 d . . . . .
N68 N 0.3448(3) 1.0852(3) 0.19846(13) 0.0460(13) Uani 1 1 d . . . . .
N69 N 0.4575(3) 1.0830(2) 0.17585(14) 0.0458(13) Uani 1 1 d . . . . .
N70 N 0.5665(3) 1.0549(2) 0.16754(14) 0.0454(13) Uani 1 1 d . . . . .
N71 N 0.6777(3) 0.9973(2) 0.17072(13) 0.0453(13) Uani 1 1 d . . . . .
N72 N 0.7624(3) 0.9256(2) 0.18587(13) 0.0433(13) Uani 1 1 d . . . . .
N73 N 0.8260(3) 0.8343(2) 0.20987(13) 0.0448(13) Uani 1 1 d . . . . .
N74 N 0.8482(3) 0.7474(2) 0.23822(13) 0.0456(13) Uani 1 1 d . . . . .
N75 N 0.8490(3) 0.6534(2) 0.26922(13) 0.0470(14) Uani 1 1 d . . . . .
N76 N 0.8261(3) 0.5769(3) 0.29876(13) 0.0477(14) Uani 1 1 d . . . . .
N77 N 0.7589(3) 0.5139(2) 0.32670(14) 0.0459(14) Uani 1 1 d . . . . .
N78 N 0.6769(3) 0.4780(2) 0.35024(14) 0.0482(14) Uani 1 1 d . . . . .
N79 N 0.5662(3) 0.4724(2) 0.37185(13) 0.0418(13) Uani 1 1 d . . . . .
N80 N 0.4579(3) 0.4992(2) 0.38197(13) 0.0427(13) Uani 1 1 d . . . . .
N81 N 0.8817(3) 0.8744(3) 0.43219(14) 0.0516(15) Uani 1 1 d . . . . .
N82 N 0.8518(3) 0.7999(3) 0.41019(14) 0.0500(14) Uani 1 1 d . . . . .
N83 N 0.7781(3) 0.7448(2) 0.39327(13) 0.0448(13) Uani 1 1 d . . . . .
N84 N 0.6822(3) 0.7301(3) 0.38864(13) 0.0441(13) Uani 1 1 d . . . . .
N85 N 0.5673(3) 0.7354(2) 0.39063(13) 0.0412(12) Uani 1 1 d . . . . .
N86 N 0.4579(3) 0.7641(3) 0.39815(13) 0.0438(13) Uani 1 1 d . . . . .
N87 N 0.3434(3) 0.8203(2) 0.41271(13) 0.0444(13) Uani 1 1 d . . . . .
N88 N 0.2486(3) 0.8897(2) 0.43265(14) 0.0474(14) Uani 1 1 d . . . . .
N89 N 0.1699(3) 0.9831(3) 0.46027(15) 0.0530(15) Uani 1 1 d . . . . .
N90 N 0.1287(3) 1.0761(3) 0.48688(15) 0.0555(15) Uani 1 1 d . . . . .
N91 N 0.8794(3) 0.8256(3) 0.48589(14) 0.0536(15) Uani 1 1 d . . . . .
N92 N 0.8518(3) 0.7478(3) 0.46426(14) 0.0515(15) Uani 1 1 d . . . . .
N93 N 0.7765(3) 0.6942(3) 0.44776(13) 0.0491(14) Uani 1 1 d . . . . .
N94 N 0.6809(3) 0.6778(3) 0.44285(13) 0.0465(14) Uani 1 1 d . . . . .
N95 N 0.5673(3) 0.6816(3) 0.44371(12) 0.0446(13) Uani 1 1 d . . . . .
N96 N 0.4583(3) 0.7212(3) 0.45439(13) 0.0452(13) Uani 1 1 d . . . . .
N97 N 0.3459(3) 0.7818(3) 0.46931(13) 0.0517(15) Uani 1 1 d . . . . .
N98 N 0.2460(3) 0.8437(3) 0.48716(14) 0.0504(14) Uani 1 1 d . . . . .
N99 N 0.1641(3) 0.9343(3) 0.51513(15) 0.0573(16) Uani 1 1 d . . . . .
N100 N 0.1227(3) 1.0273(3) 0.54140(15) 0.0537(15) Uani 1 1 d . . . . .
C0AN C 0.9069(4) 0.9306(3) 0.43080(19) 0.0546(19) Uani 1 1 d . . . . .
H0AA H 0.9538 0.9175 0.4303 0.066 Uiso 1 1 calc R . . . .
H0AB H 0.8987 0.9515 0.4101 0.066 Uiso 1 1 calc R . . . .
C1 C 0.2024(4) 0.4111(3) 0.20953(17) 0.0469(16) Uani 1 1 d . . . . .
C2 C 0.1571(4) 0.3401(3) 0.18815(17) 0.0484(17) Uani 1 1 d . . . . .
H2 H 0.1177 0.3512 0.1776 0.058 Uiso 1 1 calc R . . . .
C3 C 0.1407(4) 0.3440(3) 0.22643(16) 0.0435(15) Uani 1 1 d . . . . .
H3 H 0.0935 0.3605 0.2341 0.052 Uiso 1 1 calc R . . . .
C4 C 0.1944(4) 0.2413(3) 0.20910(17) 0.0473(16) Uani 1 1 d . . . . .
C5 C 0.1556(4) 0.4164(3) 0.27037(16) 0.0513(18) Uani 1 1 d . . . . .
H5A H 0.1720 0.4524 0.2704 0.062 Uiso 1 1 calc R . . . .
H5B H 0.1083 0.4310 0.2749 0.062 Uiso 1 1 calc R . . . .
C6 C 0.1352(4) 0.2600(3) 0.26835(16) 0.0516(18) Uani 1 1 d . . . . .
H6A H 0.1425 0.2155 0.2665 0.062 Uiso 1 1 calc R . . . .
H6B H 0.0884 0.2792 0.2720 0.062 Uiso 1 1 calc R . . . .
C7 C 0.2096(4) 0.3972(3) 0.32081(16) 0.0485(17) Uani 1 1 d . . . . .
C8 C 0.1405(4) 0.3369(3) 0.31175(17) 0.0488(17) Uani 1 1 d . . . . .
H8 H 0.0933 0.3550 0.3125 0.059 Uiso 1 1 calc R . . . .
C9 C 0.1581(4) 0.3280(3) 0.34817(17) 0.0500(17) Uani 1 1 d . . . . .
H9 H 0.1190 0.3404 0.3656 0.060 Uiso 1 1 calc R . . . .
C09M C 0.8998(4) 0.8579(3) 0.51249(18) 0.0535(18) Uani 1 1 d . . . . .
H09A H 0.8868 0.8424 0.5344 0.064 Uiso 1 1 calc R . . . .
H09B H 0.9471 0.8488 0.5084 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1857(4) 0.2318(3) 0.31909(17) 0.0495(17) Uani 1 1 d . . . . .
C11 C 0.2156(4) 0.3857(3) 0.38141(16) 0.0522(19) Uani 1 1 d . . . . .
H11C H 0.2280 0.4239 0.3784 0.063 Uiso 1 1 calc R . . . .
H11D H 0.1767 0.3940 0.3985 0.063 Uiso 1 1 calc R . . . .
C12 C 0.2002(5) 0.2298(4) 0.37929(19) 0.065(2) Uani 1 1 d . . . . .
H12C H 0.2051 0.1862 0.3751 0.078 Uiso 1 1 calc R . . . .
H12D H 0.1610 0.2458 0.3959 0.078 Uiso 1 1 calc R . . . .
C13 C 0.3198(4) 0.3573(3) 0.40265(17) 0.0494(17) Uani 1 1 d . . . . .
C14 C 0.2550(4) 0.2890(3) 0.41342(17) 0.0548(19) Uani 1 1 d . . . . .
H14 H 0.2157 0.3026 0.4307 0.066 Uiso 1 1 calc R . . . .
C15 C 0.3195(4) 0.2650(4) 0.42929(18) 0.0555(19) Uani 1 1 d . . . . .
H15 H 0.3091 0.2580 0.4534 0.067 Uiso 1 1 calc R . . . .
C16 C 0.3139(5) 0.1895(3) 0.39178(18) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.3969(4) 0.3240(3) 0.44245(17) 0.0494(17) Uani 1 1 d . . . . .
H17C H 0.3849 0.3153 0.4660 0.059 Uiso 1 1 calc R . . . .
H17D H 0.3972 0.3670 0.4416 0.059 Uiso 1 1 calc R . . . .
C18 C 0.4075(5) 0.1618(4) 0.4236(2) 0.068(2) Uani 1 1 d . . . . .
H18C H 0.3954 0.1595 0.4479 0.082 Uiso 1 1 calc R . . . .
H18D H 0.4135 0.1211 0.4134 0.082 Uiso 1 1 calc R . . . .
C19 C 0.5138(4) 0.3072(4) 0.42231(15) 0.0527(19) Uani 1 1 d . . . . .
C20 C 0.4823(4) 0.2214(3) 0.43929(16) 0.0494(18) Uani 1 1 d . . . . .
H20 H 0.4642 0.2173 0.4630 0.059 Uiso 1 1 calc R . . . .
C21 C 0.5579(4) 0.2036(3) 0.43365(17) 0.0495(18) Uani 1 1 d . . . . .
H21 H 0.5746 0.1924 0.4548 0.059 Uiso 1 1 calc R . . . .
C22 C 0.5248(5) 0.1359(4) 0.4020(2) 0.069(2) Uani 1 1 d . . . . .
C23 C 0.6342(4) 0.2708(3) 0.41754(17) 0.0519(18) Uani 1 1 d . . . . .
H23C H 0.6511 0.2615 0.4386 0.062 Uiso 1 1 calc R . . . .
H23D H 0.6299 0.3143 0.4136 0.062 Uiso 1 1 calc R . . . .
C24 C 0.6408(5) 0.1065(3) 0.4073(2) 0.074(3) Uani 1 1 d . . . . .
H24A H 0.6378 0.0669 0.3993 0.089 Uiso 1 1 calc R . . . .
H24B H 0.6522 0.1014 0.4297 0.089 Uiso 1 1 calc R . . . .
C25 C 0.7097(4) 0.2627(3) 0.36440(17) 0.0503(18) Uani 1 1 d . . . . .
C26 C 0.7227(4) 0.1696(3) 0.39364(18) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.7354 0.1641 0.4161 0.068 Uiso 1 1 calc R . . . .
C27 C 0.7815(4) 0.1617(3) 0.36565(18) 0.059(2) Uani 1 1 d . . . . .
H27 H 0.8219 0.1559 0.3750 0.071 Uiso 1 1 calc R . . . .
C28 C 0.7317(5) 0.0854(4) 0.35765(19) 0.067(2) Uani 1 1 d . . . . .
C29 C 0.8163(4) 0.2397(3) 0.32582(17) 0.0530(18) Uani 1 1 d . . . . .
H29A H 0.8026 0.2846 0.3254 0.064 Uiso 1 1 calc R . . . .
H29B H 0.8562 0.2278 0.3354 0.064 Uiso 1 1 calc R . . . .
C30 C 0.8368(4) 0.0762(3) 0.32155(19) 0.059(2) Uani 1 1 d . . . . .
H30A H 0.8348 0.0340 0.3185 0.071 Uiso 1 1 calc R . . . .
H30B H 0.8763 0.0741 0.3306 0.071 Uiso 1 1 calc R . . . .
C31 C 0.8208(4) 0.2493(3) 0.26422(17) 0.0486(17) Uani 1 1 d . . . . .
C32 C 0.8726(4) 0.1520(3) 0.28274(16) 0.0519(18) Uani 1 1 d . . . . .
H32 H 0.9124 0.1441 0.2928 0.062 Uiso 1 1 calc R . . . .
C33 C 0.8883(4) 0.1527(3) 0.24303(17) 0.0518(18) Uani 1 1 d . . . . .
H33 H 0.9352 0.1453 0.2348 0.062 Uiso 1 1 calc R . . . .
C34 C 0.8419(4) 0.0714(3) 0.25901(19) 0.060(2) Uani 1 1 d . . . . .
C35 C 0.8713(4) 0.2404(3) 0.20353(17) 0.0537(18) Uani 1 1 d . . . . .
H35A H 0.8555 0.2852 0.2060 0.064 Uiso 1 1 calc R . . . .
H35B H 0.9187 0.2293 0.1990 0.064 Uiso 1 1 calc R . . . .
C36 C 0.8870(4) 0.0734(4) 0.19880(18) 0.060(2) Uani 1 1 d . . . . .
H36A H 0.9341 0.0652 0.1937 0.072 Uiso 1 1 calc R . . . .
H36B H 0.8770 0.0340 0.1987 0.072 Uiso 1 1 calc R . . . .
C37 C 0.8156(4) 0.2610(3) 0.15329(17) 0.0499(17) Uani 1 1 d . . . . .
C38 C 0.8833(4) 0.1599(3) 0.15841(16) 0.0490(17) Uani 1 1 d . . . . .
H38 H 0.9309 0.1503 0.1565 0.059 Uiso 1 1 calc R . . . .
C39 C 0.8608(4) 0.1654(3) 0.12337(17) 0.0513(18) Uani 1 1 d . . . . .
H39 H 0.8982 0.1570 0.1049 0.062 Uiso 1 1 calc R . . . .
C40 C 0.8274(4) 0.0862(3) 0.15176(19) 0.0560(19) Uani 1 1 d . . . . .
C41 C 0.8062(4) 0.2617(3) 0.09306(16) 0.0455(16) Uani 1 1 d . . . . .
H41A H 0.8456 0.2501 0.0761 0.055 Uiso 1 1 calc R . . . .
H41B H 0.7955 0.3060 0.0978 0.055 Uiso 1 1 calc R . . . .
C42 C 0.8130(5) 0.0951(4) 0.09181(19) 0.065(2) Uani 1 1 d . . . . .
H42A H 0.8039 0.0556 0.0961 0.078 Uiso 1 1 calc R . . . .
H42B H 0.8518 0.0880 0.0746 0.078 Uiso 1 1 calc R . . . .
C43 C 0.7026(4) 0.2931(3) 0.07073(17) 0.0515(18) Uani 1 1 d . . . . .
C44 C 0.7637(4) 0.1908(3) 0.05961(17) 0.0513(18) Uani 1 1 d . . . . .
H44 H 0.8053 0.1809 0.0439 0.062 Uiso 1 1 calc R . . . .
C45 C 0.7055(4) 0.2045(3) 0.04058(17) 0.0510(18) Uani 1 1 d . . . . .
H45 H 0.7202 0.1990 0.0161 0.061 Uiso 1 1 calc R . . . .
C46 C 0.7043(4) 0.1199(3) 0.07420(18) 0.0544(19) Uani 1 1 d . . . . .
C47 C 0.6211(4) 0.3054(3) 0.03107(17) 0.0535(19) Uani 1 1 d . . . . .
H47A H 0.6155 0.3488 0.0362 0.064 Uiso 1 1 calc R . . . .
H47B H 0.6366 0.2975 0.0070 0.064 Uiso 1 1 calc R . . . .
C48 C 0.6265(4) 0.1414(3) 0.03376(16) 0.0478(17) Uani 1 1 d . . . . .
H48A H 0.6441 0.1402 0.0098 0.057 Uiso 1 1 calc R . . . .
H48B H 0.6247 0.1000 0.0396 0.057 Uiso 1 1 calc R . . . .
C49 C 0.5034(4) 0.3377(3) 0.05210(17) 0.057(2) Uani 1 1 d . . . . .
C50 C 0.5427(4) 0.2417(3) 0.02304(17) 0.0520(18) Uani 1 1 d . . . . .
H50 H 0.5610 0.2372 -0.0011 0.062 Uiso 1 1 calc R . . . .
C51 C 0.4674(4) 0.2601(3) 0.02890(15) 0.0474(17) Uani 1 1 d . . . . .
H51 H 0.4500 0.2639 0.0076 0.057 Uiso 1 1 calc R . . . .
C52 C 0.5075(4) 0.1636(3) 0.05267(15) 0.0434(16) Uani 1 1 d . . . . .
C53 C 0.3838(4) 0.3626(3) 0.05080(18) 0.059(2) Uani 1 1 d . . . . .
H53A H 0.3866 0.4044 0.0541 0.070 Uiso 1 1 calc R . . . .
H53B H 0.3675 0.3606 0.0298 0.070 Uiso 1 1 calc R . . . .
C54 C 0.3881(4) 0.1993(3) 0.05333(16) 0.0481(17) Uani 1 1 d . . . . .
H54A H 0.3924 0.1564 0.0587 0.058 Uiso 1 1 calc R . . . .
H54B H 0.3710 0.2064 0.0323 0.058 Uiso 1 1 calc R . . . .
C55 C 0.3088(4) 0.3910(3) 0.10593(16) 0.0494(18) Uani 1 1 d . . . . .
C56 C 0.3050(4) 0.3031(3) 0.07552(17) 0.0480(17) Uani 1 1 d . . . . .
H56 H 0.2890 0.3060 0.0539 0.058 Uiso 1 1 calc R . . . .
C57 C 0.2472(4) 0.3187(3) 0.10525(16) 0.0492(17) Uani 1 1 d . . . . .
H57 H 0.2046 0.3293 0.0977 0.059 Uiso 1 1 calc R . . . .
C58 C 0.3115(4) 0.2145(3) 0.10779(16) 0.0500(18) Uani 1 1 d . . . . .
C59 C 0.2059(4) 0.4108(3) 0.14757(16) 0.0522(18) Uani 1 1 d . . . . .
H59A H 0.1654 0.4199 0.1386 0.063 Uiso 1 1 calc R . . . .
H59B H 0.2162 0.4496 0.1503 0.063 Uiso 1 1 calc R . . . .
C60 C 0.2055(4) 0.2471(3) 0.14777(18) 0.0565(19) Uani 1 1 d . . . . .
H60A H 0.1656 0.2602 0.1382 0.068 Uiso 1 1 calc R . . . .
H60B H 0.2161 0.2026 0.1498 0.068 Uiso 1 1 calc R . . . .
C61 C 0.2985(4) 0.5461(3) 0.30465(16) 0.0446(16) Uani 1 1 d . . . . .
C62 C 0.3114(3) 0.5341(3) 0.36130(16) 0.0430(15) Uani 1 1 d . . . . .
H62 H 0.3004 0.4989 0.3728 0.052 Uiso 1 1 calc R . . . .
C63 C 0.2478(4) 0.5888(3) 0.35861(16) 0.0451(16) Uani 1 1 d . . . . .
H63 H 0.2083 0.5823 0.3722 0.054 Uiso 1 1 calc R . . . .
C64 C 0.3204(3) 0.6231(3) 0.38649(15) 0.0396(15) Uani 1 1 d . . . . .
C65 C 0.1870(4) 0.6205(3) 0.30926(18) 0.0476(16) Uani 1 1 d . . . . .
H65A H 0.1878 0.6010 0.2876 0.057 Uiso 1 1 calc DR . . . .
H65B H 0.1489 0.6161 0.3245 0.057 Uiso 1 1 calc R . . . .
C66 C 0.2151(4) 0.7002(3) 0.38147(17) 0.0495(17) Uani 1 1 d . . . . .
H66A H 0.1757 0.6911 0.3927 0.059 Uiso 1 1 calc R . . . .
H66B H 0.2300 0.7225 0.3977 0.059 Uiso 1 1 calc R . . . .
C67 C 0.1771(4) 0.7124(3) 0.27415(18) 0.0507(17) Uani 1 1 d . . . . .
C68 C 0.1518(4) 0.7322(3) 0.33338(17) 0.0467(16) Uani 1 1 d . . . . .
H68 H 0.1128 0.7251 0.3472 0.056 Uiso 1 1 calc R . . . .
C69 C 0.1361(4) 0.7947(3) 0.31551(17) 0.0457(16) Uani 1 1 d . . . . .
H69 H 0.0895 0.8170 0.3214 0.055 Uiso 1 1 calc R . . . .
C70 C 0.2100(4) 0.7965(3) 0.35113(18) 0.0503(17) Uani 1 1 d . . . . .
C71 C 0.1292(4) 0.8162(3) 0.25330(19) 0.0566(19) Uani 1 1 d . . . . .
H71A H 0.0822 0.8334 0.2595 0.068 Uiso 1 1 calc R . . . .
H71B H 0.1375 0.7915 0.2324 0.068 Uiso 1 1 calc R . . . .
C72 C 0.1569(4) 0.8949(3) 0.32796(18) 0.0532(18) Uani 1 1 d . . . . .
H72A H 0.1771 0.9096 0.3449 0.064 Uiso 1 1 calc R . . . .
H72B H 0.1099 0.9099 0.3348 0.064 Uiso 1 1 calc R . . . .
C73 C 0.1872(4) 0.8749(3) 0.21446(19) 0.0503(17) Uani 1 1 d . . . . .
C74 C 0.1374(4) 0.9233(3) 0.26775(18) 0.0470(16) Uani 1 1 d . . . . .
H74 H 0.0902 0.9355 0.2760 0.056 Uiso 1 1 calc R . . . .
C75 C 0.1584(4) 0.9703(3) 0.24476(18) 0.0518(17) Uani 1 1 d . . . . .
H75 H 0.1203 1.0037 0.2410 0.062 Uiso 1 1 calc R . . . .
C76 C 0.2058(3) 0.9680(3) 0.29235(18) 0.0451(16) Uani 1 1 d . . . . .
C77 C 0.2025(5) 0.9639(3) 0.18251(18) 0.061(2) Uani 1 1 d . . . . .
H77A H 0.1638 0.9967 0.1799 0.073 Uiso 1 1 calc R . . . .
H77B H 0.2106 0.9334 0.1641 0.073 Uiso 1 1 calc R . . . .
C78 C 0.2117(4) 1.0550(3) 0.25609(18) 0.0501(17) Uani 1 1 d . . . . .
H78A H 0.1717 1.0837 0.2513 0.060 Uiso 1 1 calc R . . . .
H78B H 0.2224 1.0708 0.2762 0.060 Uiso 1 1 calc R . . . .
C79 C 0.3161(5) 0.9638(4) 0.1603(2) 0.062(2) Uani 1 1 d . . . . .
C80 C 0.2535(4) 1.0502(3) 0.19291(17) 0.0484(17) Uani 1 1 d . . . . .
H80 H 0.2128 1.0803 0.1894 0.058 Uiso 1 1 calc R . . . .
C81 C 0.3135(4) 1.0650(3) 0.17273(18) 0.0525(18) Uani 1 1 d . . . . .
H81 H 0.3013 1.0972 0.1565 0.063 Uiso 1 1 calc R . . . .
C82 C 0.3137(3) 1.0808(3) 0.23010(16) 0.0428(15) Uani 1 1 d . . . . .
C83 C 0.3987(4) 1.0051(4) 0.12513(19) 0.0579(19) Uani 1 1 d . . . . .
H83A H 0.3818 1.0401 0.1118 0.070 Uiso 1 1 calc R . . . .
H83B H 0.4040 0.9676 0.1118 0.070 Uiso 1 1 calc R . . . .
C84 C 0.3896(4) 1.1215(3) 0.19129(18) 0.0503(17) Uani 1 1 d . . . . .
H84A H 0.3918 1.1421 0.2121 0.060 Uiso 1 1 calc R . . . .
H84B H 0.3735 1.1532 0.1758 0.060 Uiso 1 1 calc R . . . .
C85 C 0.5179(4) 0.9623(3) 0.11860(17) 0.0508(18) Uani 1 1 d . . . . .
C86 C 0.4749(4) 1.0650(3) 0.14041(16) 0.0484(17) Uani 1 1 d . . . . .
H86 H 0.4556 1.0983 0.1262 0.058 Uiso 1 1 calc R . . . .
C87 C 0.5511(4) 1.0480(3) 0.13420(16) 0.0434(16) Uani 1 1 d . . . . .
H87 H 0.5672 1.0758 0.1184 0.052 Uiso 1 1 calc R . . . .
C88 C 0.5105(4) 1.0804(3) 0.19075(17) 0.0477(17) Uani 1 1 d . . . . .
C89 C 0.6351(4) 0.9570(3) 0.10049(16) 0.0516(18) Uani 1 1 d . . . . .
H89A H 0.6486 0.9882 0.0867 0.062 Uiso 1 1 calc R . . . .
H89B H 0.6321 0.9247 0.0854 0.062 Uiso 1 1 calc R . . . .
C90 C 0.6306(4) 1.0577(3) 0.17315(16) 0.0466(16) Uani 1 1 d . . . . .
H90A H 0.6465 1.0838 0.1566 0.056 Uiso 1 1 calc R . . . .
H90B H 0.6264 1.0765 0.1954 0.056 Uiso 1 1 calc R . . . .
C91 C 0.7267(4) 0.8698(4) 0.1155(2) 0.0569(19) Uani 1 1 d . . . . .
C92 C 0.7167(4) 0.9693(3) 0.13851(17) 0.0495(17) Uani 1 1 d . . . . .
H92 H 0.7297 0.9999 0.1235 0.059 Uiso 1 1 calc R . . . .
C93 C 0.7765(4) 0.9209(3) 0.14918(17) 0.0439(15) Uani 1 1 d . . . . .
H93 H 0.8175 0.9307 0.1405 0.053 Uiso 1 1 calc R . . . .
C94 C 0.7078(4) 0.9734(3) 0.19727(16) 0.0479(17) Uani 1 1 d . . . . .
C95 C 0.8325(4) 0.8091(3) 0.12772(17) 0.0515(18) Uani 1 1 d . . . . .
H95A H 0.8278 0.7835 0.1095 0.062 Uiso 1 1 calc R . . . .
H95B H 0.8714 0.8226 0.1206 0.062 Uiso 1 1 calc R . . . .
C96 C 0.8124(4) 0.9011(3) 0.20567(19) 0.0541(18) Uani 1 1 d . . . . .
H96A H 0.7994 0.9221 0.2278 0.065 Uiso 1 1 calc R . . . .
H96B H 0.8523 0.9101 0.1950 0.065 Uiso 1 1 calc R . . . .
C97 C 0.8406(3) 0.7126(3) 0.15723(18) 0.0492(17) Uani 1 1 d . . . . .
C98 C 0.8702(4) 0.7901(3) 0.18486(16) 0.0478(17) Uani 1 1 d . . . . .
H98 H 0.9092 0.8033 0.1760 0.057 Uiso 1 1 calc R . . . .
C99 C 0.8878(4) 0.7295(3) 0.20411(16) 0.0446(16) Uani 1 1 d . . . . .
H99 H 0.9347 0.7148 0.2049 0.054 Uiso 1 1 calc R . . . .
C100 C 0.8176(4) 0.8089(3) 0.24010(16) 0.0440(16) Uani 1 1 d . . . . .
C101 C 0.8934(4) 0.6197(3) 0.18663(17) 0.0528(18) Uani 1 1 d . . . . .
H10C H 0.8853 0.6001 0.1669 0.063 Uiso 1 1 calc R . . . .
H10D H 0.9404 0.6102 0.1854 0.063 Uiso 1 1 calc R . . . .
C102 C 0.8675(4) 0.7117(3) 0.26720(17) 0.0464(16) Uani 1 1 d . . . . .
H10E H 0.8473 0.7368 0.2878 0.056 Uiso 1 1 calc R . . . .
H10F H 0.9146 0.7024 0.2658 0.056 Uiso 1 1 calc R . . . .
C103 C 0.8424(4) 0.5438(3) 0.21466(17) 0.0495(17) Uani 1 1 d . . . . .
C104 C 0.8876(4) 0.6007(3) 0.24928(17) 0.0486(17) Uani 1 1 d . . . . .
H104 H 0.9344 0.5975 0.2466 0.058 Uiso 1 1 calc R . . . .
C105 C 0.8702(4) 0.5443(3) 0.26896(18) 0.0498(17) Uani 1 1 d . . . . .
H105 H 0.9091 0.5146 0.2749 0.060 Uiso 1 1 calc R . . . .
C106 C 0.8160(4) 0.6382(3) 0.29886(18) 0.0523(18) Uani 1 1 d . . . . .
C107 C 0.8329(4) 0.4558(3) 0.24993(18) 0.0494(17) Uani 1 1 d . . . . .
H10G H 0.8708 0.4294 0.2579 0.059 Uiso 1 1 calc R . . . .
H10H H 0.8308 0.4388 0.2281 0.059 Uiso 1 1 calc DR . . . .
C108 C 0.8099(4) 0.5437(3) 0.32862(17) 0.0493(17) Uani 1 1 d . . . . .
H10I H 0.8491 0.5124 0.3323 0.059 Uiso 1 1 calc R . . . .
H10J H 0.7962 0.5725 0.3481 0.059 Uiso 1 1 calc R . . . .
C109 C 0.7199(4) 0.4406(3) 0.26588(17) 0.0444(16) Uani 1 1 d . . . . .
C110 C 0.7734(4) 0.4530(3) 0.30974(17) 0.0474(16) Uani 1 1 d . . . . .
H110 H 0.8135 0.4244 0.3151 0.057 Uiso 1 1 calc R . . . .
C111 C 0.7121(4) 0.4319(3) 0.32366(16) 0.0449(16) Uani 1 1 d . . . . .
H111 H 0.7240 0.3903 0.3325 0.054 Uiso 1 1 calc R . . . .
C112 C 0.7048(4) 0.5243(3) 0.35177(17) 0.0465(17) Uani 1 1 d . . . . .
C113 C 0.6291(4) 0.4049(3) 0.29368(16) 0.0492(17) Uani 1 1 d . . . . .
H11E H 0.6427 0.3634 0.3019 0.059 Uiso 1 1 calc R . . . .
H11F H 0.6229 0.4009 0.2705 0.059 Uiso 1 1 calc R . . . .
C114 C 0.6314(4) 0.4645(3) 0.37947(16) 0.0495(17) Uani 1 1 d . . . . .
H11G H 0.6488 0.4223 0.3859 0.059 Uiso 1 1 calc R . . . .
H11H H 0.6288 0.4918 0.3986 0.059 Uiso 1 1 calc R . . . .
C115 C 0.5090(4) 0.4564(4) 0.30014(17) 0.0554(19) Uani 1 1 d . . . . .
C116 C 0.5498(3) 0.4296(3) 0.34995(15) 0.0407(15) Uani 1 1 d . . . . .
H116 H 0.5688 0.3865 0.3553 0.049 Uiso 1 1 calc R . . . .
C117 C 0.4749(3) 0.4478(3) 0.35768(16) 0.0419(15) Uani 1 1 d . . . . .
H117 H 0.4588 0.4134 0.3668 0.050 Uiso 1 1 calc R . . . .
C118 C 0.5129(4) 0.5120(3) 0.39051(16) 0.0467(17) Uani 1 1 d . . . . .
C119 C 0.3930(3) 0.4616(3) 0.31655(17) 0.0468(16) Uani 1 1 d . . . . .
H11I H 0.3982 0.4532 0.2924 0.056 Uiso 1 1 calc R . . . .
H11J H 0.3811 0.4274 0.3281 0.056 Uiso 1 1 calc R . . . .
C120 C 0.3931(3) 0.5245(3) 0.40130(15) 0.0430(15) Uani 1 1 d . . . . .
H12E H 0.3956 0.5500 0.4202 0.052 Uiso 1 1 calc R . . . .
H12F H 0.3764 0.4908 0.4104 0.052 Uiso 1 1 calc R . . . .
C121 C 0.8504(4) 0.8604(4) 0.40788(17) 0.0519(18) Uani 1 1 d . . . . .
C122 C 0.9093(4) 0.8217(3) 0.45070(17) 0.0466(16) Uani 1 1 d . . . . .
H122 H 0.9569 0.8125 0.4481 0.056 Uiso 1 1 calc R . . . .
C123 C 0.8887(4) 0.7693(4) 0.43570(18) 0.0533(18) Uani 1 1 d . . . . .
H123 H 0.9269 0.7360 0.4255 0.064 Uiso 1 1 calc R . . . .
C124 C 0.8488(4) 0.7797(3) 0.49297(18) 0.0505(17) Uani 1 1 d . . . . .
C125 C 0.8368(4) 0.7658(4) 0.38285(17) 0.057(2) Uani 1 1 d . . . . .
H12G H 0.8738 0.7302 0.3754 0.069 Uiso 1 1 calc R . . . .
H12H H 0.8304 0.7923 0.3638 0.069 Uiso 1 1 calc DR . . . .
C126 C 0.8335(4) 0.6901(3) 0.46261(18) 0.0530(18) Uani 1 1 d . . . . .
H12I H 0.8700 0.6591 0.4498 0.064 Uiso 1 1 calc R . . . .
H12J H 0.8262 0.6758 0.4854 0.064 Uiso 1 1 calc R . . . .
C127 C 0.7244(4) 0.7642(3) 0.37891(17) 0.0478(17) Uani 1 1 d . . . . .
C128 C 0.7800(4) 0.6878(3) 0.41137(18) 0.0525(18) Uani 1 1 d . . . . .
H128 H 0.8172 0.6535 0.4013 0.063 Uiso 1 1 calc R . . . .
C129 C 0.7151(4) 0.6764(3) 0.40738(17) 0.0466(16) Uani 1 1 d . . . . .
H129 H 0.7213 0.6369 0.3953 0.056 Uiso 1 1 calc R . . . .
C130 C 0.7228(4) 0.6808(3) 0.46534(16) 0.0482(17) Uani 1 1 d . . . . .
C131 C 0.6318(3) 0.7240(3) 0.36926(16) 0.0481(17) Uani 1 1 d . . . . .
H13C H 0.6290 0.7533 0.3513 0.058 Uiso 1 1 calc R . . . .
H13D H 0.6444 0.6827 0.3589 0.058 Uiso 1 1 calc R . . . .
C132 C 0.6312(3) 0.6454(3) 0.45035(16) 0.0423(15) Uani 1 1 d . . . . .
H13E H 0.6273 0.6350 0.4740 0.051 Uiso 1 1 calc R . . . .
H13F H 0.6448 0.6070 0.4368 0.051 Uiso 1 1 calc R . . . .
C133 C 0.5156(4) 0.7745(3) 0.38218(16) 0.0488(17) Uani 1 1 d . . . . .
C134 C 0.5498(3) 0.6848(3) 0.41058(15) 0.0406(15) Uani 1 1 d . . . . .
H134 H 0.5659 0.6447 0.3981 0.049 Uiso 1 1 calc R . . . .
C135 C 0.4737(4) 0.7083(3) 0.41759(16) 0.0435(16) Uani 1 1 d . . . . .
H135 H 0.4539 0.6771 0.4107 0.052 Uiso 1 1 calc R . . . .
C136 C 0.5130(4) 0.7007(3) 0.46883(17) 0.0468(17) Uani 1 1 d . . . . .
C137 C 0.3961(3) 0.7869(3) 0.38648(15) 0.0436(15) Uani 1 1 d . . . . .
H13G H 0.3842 0.7521 0.3778 0.052 Uiso 1 1 calc R . . . .
H13H H 0.4011 0.8141 0.3680 0.052 Uiso 1 1 calc R . . . .
C138 C 0.3959(4) 0.7231(3) 0.47285(18) 0.0538(18) Uani 1 1 d . . . . .
H13I H 0.3992 0.7178 0.4966 0.065 Uiso 1 1 calc R . . . .
H13J H 0.3821 0.6889 0.4650 0.065 Uiso 1 1 calc R . . . .
C139 C 0.3033(4) 0.8778(3) 0.40801(16) 0.0436(15) Uani 1 1 d . . . . .
C140 C 0.3136(3) 0.7887(3) 0.43972(16) 0.0456(16) Uani 1 1 d . . . . .
H140 H 0.3091 0.7492 0.4317 0.055 Uiso 1 1 calc R . . . .
C141 C 0.2464(4) 0.8362(3) 0.45181(16) 0.0447(16) Uani 1 1 d . . . . .
H141 H 0.2104 0.8203 0.4476 0.054 Uiso 1 1 calc R . . . .
C142 C 0.3064(4) 0.8120(3) 0.49713(19) 0.0552(19) Uani 1 1 d . . . . .
C143 C 0.1905(4) 0.9411(3) 0.43089(19) 0.0561(19) Uani 1 1 d . . . . .
H14C H 0.1993 0.9643 0.4111 0.067 Uiso 1 1 calc R . . . .
H14D H 0.1548 0.9244 0.4280 0.067 Uiso 1 1 calc R . . . .
C144 C 0.1850(4) 0.8671(3) 0.51218(19) 0.059(2) Uani 1 1 d . . . . .
H14E H 0.1505 0.8524 0.5053 0.071 Uiso 1 1 calc R . . . .
H14F H 0.1922 0.8507 0.5341 0.071 Uiso 1 1 calc R . . . .
C145 C 0.1682(4) 1.0436(3) 0.45790(18) 0.0503(17) Uani 1 1 d . . . . .
C146 C 0.1279(4) 0.9720(3) 0.49043(17) 0.0517(17) Uani 1 1 d . . . . .
H146 H 0.0933 0.9553 0.4849 0.062 Uiso 1 1 calc R . . . .
C147 C 0.1003(4) 1.0357(3) 0.50827(19) 0.0523(18) Uani 1 1 d . . . . .
H147 H 0.0525 1.0492 0.5111 0.063 Uiso 1 1 calc R . . . .
C148 C 0.1588(4) 0.9656(4) 0.54511(19) 0.0558(19) Uani 1 1 d . . . . .
Cl Cl 0.2088(4) 0.4157(4) 0.46520(18) 0.089(2) Uani 0.3333 1 d . . P . .
Cl1 Cl 1.0267(2) 0.48098(18) 0.21253(11) 0.0771(14) Uani 0.5 1 d . . P . .
Cl2 Cl 0.1873(3) 0.93008(19) 0.09369(12) 0.0462(12) Uani 0.3333 1 d . . P . .
Cl3 Cl 0.2257(2) 0.55085(19) 0.44519(9) 0.0629(10) Uani 0.5 1 d . . P . .
Cl4 Cl 1.0181(3) 0.4248(3) 0.04112(17) 0.0750(18) Uani 0.3333 1 d . . P . .
Cl5 Cl 0.8941(4) 0.9133(3) 0.28246(17) 0.0750(18) Uani 0.3333 1 d . . P . .
Cl6 Cl -0.0233(3) 0.9213(4) 0.3278(2) 0.092(2) Uani 0.3333 1 d . . P . .
Cl7 Cl 0.4568(4) 0.4494(3) 0.47127(18) 0.086(2) Uani 0.3333 1 d . . P . .
Cl8 Cl 0.0515(3) 0.6619(4) 0.3941(2) 0.088(2) Uani 0.3333 1 d . . P . .
Cl10 Cl 1.0606(3) 0.1065(3) 0.1941(2) 0.090(2) Uani 0.3333 1 d . . P . .
Cl11 Cl 0.8186(3) 0.2560(2) 0.41890(9) 0.0702(12) Uani 0.5 1 d . . P . .
O24W O -0.0024(2) 1.0551(3) 0.45353(15) 0.0668(15) Uani 1 1 d . . . . .
O25W O 0.9759(2) 0.2473(2) 0.1119(2) 0.084(2) Uani 1 1 d . . . . .
O26W O -0.0225(2) 0.8016(3) 0.23839(15) 0.0690(16) Uani 1 1 d . . . . .
O29W O 0.3462(4) 0.2862(4) 0.2169(2) 0.106(2) Uiso 1 1 d . . . . .
O51 O 0.6948(3) 0.5513(2) 0.12162(14) 0.0755(17) Uani 1 1 d . . . . .
O52 O 0.4939(3) 0.6386(2) 0.15561(14) 0.0764(18) Uani 1 1 d . . . . .
O53 O 0.2985(4) 0.6501(3) 0.15876(13) 0.0788(19) Uani 1 1 d . . . . .
O54 O 0.1956(3) 0.5624(3) 0.11956(15) 0.0788(17) Uani 1 1 d . . . . .
O55 O 0.2083(3) 0.4138(3) 0.05281(14) 0.0734(16) Uani 1 1 d . . . . .
O56 O 0.6813(4) 0.7268(3) 0.00642(13) 0.082(2) Uani 1 1 d . . . . .
O57 O 0.4970(3) 0.8201(2) 0.03810(11) 0.0529(12) Uani 1 1 d . . . . .
O58 O 0.3101(3) 0.8017(3) 0.03343(12) 0.0694(15) Uani 1 1 d . . . . .
O59 O 0.1967(3) 0.7247(3) -0.00587(13) 0.0762(17) Uani 1 1 d . . . . .
O60 O 0.1868(3) 0.5814(3) -0.07029(14) 0.0717(16) Uani 1 1 d . . . . .
N101 N 0.7617(4) 0.5960(3) 0.08594(16) 0.0621(18) Uani 1 1 d . . . . .
N102 N 0.6642(4) 0.6569(3) 0.10917(15) 0.0593(17) Uani 1 1 d . . . . .
N103 N 0.5472(4) 0.7058(3) 0.12844(15) 0.0578(17) Uani 1 1 d . . . . .
N104 N 0.4365(3) 0.7342(3) 0.13772(14) 0.0568(16) Uani 1 1 d . . . . .
N105 N 0.3234(4) 0.7379(3) 0.13941(14) 0.0593(17) Uani 1 1 d . . . . .
N106 N 0.2330(4) 0.7193(3) 0.12835(15) 0.0614(17) Uani 1 1 d . . . . .
N107 N 0.1705(4) 0.6637(3) 0.10206(15) 0.0628(17) Uani 1 1 d . . . . .
N108 N 0.1465(4) 0.5928(3) 0.07206(15) 0.0594(17) Uani 1 1 d . . . . .
N109 N 0.1519(4) 0.5066(3) 0.03403(16) 0.0654(18) Uani 1 1 d . . . . .
N110 N 0.1797(4) 0.4244(3) -0.00106(17) 0.0678(19) Uani 1 1 d . . . . .
N111 N 0.7521(4) 0.6627(3) 0.03726(16) 0.0636(18) Uani 1 1 d . . . . .
N112 N 0.6642(3) 0.7304(3) 0.06478(14) 0.0515(15) Uani 1 1 d . . . . .
N113 N 0.5487(3) 0.7780(2) 0.08226(14) 0.0502(15) Uani 1 1 d . . . . .
N114 N 0.4389(3) 0.8026(3) 0.08976(13) 0.0469(14) Uani 1 1 d . . . . .
N115 N 0.3294(3) 0.7988(3) 0.08828(14) 0.0530(15) Uani 1 1 d . . . . .
N116 N 0.2379(3) 0.7792(3) 0.07781(14) 0.0563(16) Uani 1 1 d . . . . .
N117 N 0.1721(3) 0.7267(3) 0.05242(16) 0.0605(17) Uani 1 1 d . . . . .
N118 N 0.1447(4) 0.6569(3) 0.02236(15) 0.0604(17) Uani 1 1 d . . . . .
N119 N 0.1435(4) 0.5740(3) -0.01436(17) 0.0669(19) Uani 1 1 d . . . . .
N120 N 0.1681(4) 0.4895(3) -0.04915(15) 0.0680(19) Uani 1 1 d . . . . .
C149 C 0.8185(5) 0.5455(4) 0.0820(2) 0.071(2) Uani 1 1 d . . . . .
H14G H 0.8140 0.5175 0.1001 0.085 Uiso 1 1 calc R . . . .
H14H H 0.8556 0.5607 0.0840 0.085 Uiso 1 1 calc R . . . .
C150 C 0.8066(5) 0.6415(3) 0.0092(2) 0.068(2) Uani 1 1 d . . . . .
H15C H 0.7963 0.6648 -0.0106 0.081 Uiso 1 1 calc R . . . .
H15D H 0.8454 0.6496 0.0153 0.081 Uiso 1 1 calc R . . . .
C151 C 0.7052(5) 0.5977(4) 0.1065(2) 0.071(2) Uani 1 1 d . . . . .
C152 C 0.7603(4) 0.6579(3) 0.07224(17) 0.058(2) Uani 1 1 d . . . . .
H152 H 0.7980 0.6712 0.0763 0.070 Uiso 1 1 calc R . . . .
C153 C 0.6955(4) 0.6996(3) 0.09210(18) 0.0563(19) Uani 1 1 d . . . . .
H153 H 0.7029 0.7290 0.1079 0.068 Uiso 1 1 calc R . . . .
C154 C 0.6965(4) 0.7099(3) 0.0343(2) 0.060(2) Uani 1 1 d . . . . .
C155 C 0.6093(4) 0.6803(4) 0.13854(19) 0.067(2) Uani 1 1 d . . . . .
H15E H 0.6067 0.6463 0.1532 0.080 Uiso 1 1 calc R . . . .
H15F H 0.6192 0.7117 0.1515 0.080 Uiso 1 1 calc R . . . .
C156 C 0.6104(4) 0.7871(3) 0.0692(2) 0.062(2) Uani 1 1 d . . . . .
H15G H 0.6198 0.8156 0.0844 0.075 Uiso 1 1 calc R . . . .
H15H H 0.6080 0.8062 0.0475 0.075 Uiso 1 1 calc R . . . .
C157 C 0.4929(5) 0.6888(4) 0.14132(19) 0.068(2) Uani 1 1 d . . . . .
C158 C 0.5295(4) 0.7703(3) 0.11826(17) 0.0532(19) Uani 1 1 d . . . . .
H158 H 0.5453 0.7968 0.1322 0.064 Uiso 1 1 calc R . . . .
C159 C 0.4540(4) 0.7883(3) 0.12394(17) 0.0542(19) Uani 1 1 d . . . . .
H159 H 0.4350 0.8245 0.1396 0.065 Uiso 1 1 calc R . . . .
C160 C 0.4966(4) 0.8017(3) 0.06731(17) 0.055(2) Uani 1 1 d . . . . .
C161 C 0.3750(5) 0.7377(4) 0.15850(18) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.3619 0.7750 0.1729 0.080 Uiso 1 1 calc R . . . .
H16B H 0.3805 0.7026 0.1730 0.080 Uiso 1 1 calc R . . . .
C162 C 0.3765(4) 0.8342(4) 0.08256(18) 0.061(2) Uani 1 1 d . . . . .
H16C H 0.3810 0.8455 0.0591 0.073 Uiso 1 1 calc R . . . .
H16D H 0.3596 0.8721 0.0965 0.073 Uiso 1 1 calc R . . . .
C163 C 0.2868(5) 0.6965(3) 0.14267(17) 0.061(2) Uani 1 1 d . . . . .
C164 C 0.2927(5) 0.7939(3) 0.12227(16) 0.061(2) Uani 1 1 d . . . . .
H164 H 0.2821 0.8318 0.1365 0.073 Uiso 1 1 calc R . . . .
C165 C 0.2302(5) 0.7779(4) 0.11375(19) 0.063(2) Uani 1 1 d . . . . .
H165 H 0.1903 0.8093 0.1241 0.076 Uiso 1 1 calc R . . . .
C166 C 0.2933(4) 0.7941(3) 0.06381(17) 0.059(2) Uani 1 1 d . . . . .
C167 C 0.1793(5) 0.6911(4) 0.1332(2) 0.065(2) Uani 1 1 d . . . . .
H16E H 0.1392 0.7223 0.1424 0.078 Uiso 1 1 calc R . . . .
H16F H 0.1874 0.6592 0.1496 0.078 Uiso 1 1 calc R . . . .
C168 C 0.1833(5) 0.7858(4) 0.0582(2) 0.066(2) Uani 1 1 d . . . . .
H16G H 0.1437 0.8138 0.0706 0.080 Uiso 1 1 calc R . . . .
H16H H 0.1938 0.8035 0.0367 0.080 Uiso 1 1 calc R . . . .
C169 C 0.1732(4) 0.6030(4) 0.0991(2) 0.064(2) Uani 1 1 d . . . . .
C170 C 0.1343(4) 0.6979(4) 0.07742(19) 0.061(2) Uani 1 1 d . . . . .
H170 H 0.0946 0.7285 0.0886 0.073 Uiso 1 1 calc R . . . .
C171 C 0.1173(4) 0.6501(3) 0.05730(18) 0.0546(18) Uani 1 1 d . . . . .
H171 H 0.0697 0.6578 0.0599 0.065 Uiso 1 1 calc R . . . .
C172 C 0.1737(4) 0.7052(4) 0.0198(2) 0.063(2) Uani 1 1 d . . . . .
C173 C 0.1267(5) 0.5361(4) 0.06803(19) 0.073(3) Uani 1 1 d . . . . .
H17E H 0.0793 0.5462 0.0721 0.088 Uiso 1 1 calc R . . . .
H17F H 0.1428 0.5071 0.0848 0.088 Uiso 1 1 calc R . . . .
C174 C 0.1176(5) 0.6410(4) -0.0051(2) 0.074(3) Uani 1 1 d . . . . .
H17G H 0.1280 0.6646 -0.0245 0.088 Uiso 1 1 calc R . . . .
H17H H 0.0704 0.6516 0.0010 0.088 Uiso 1 1 calc R . . . .
C175 C 0.1810(4) 0.4455(4) 0.0313(2) 0.065(2) Uani 1 1 d . . . . .
C176 C 0.1161(5) 0.5293(3) 0.00621(18) 0.061(2) Uani 1 1 d . . . . .
H176 H 0.0687 0.5444 0.0135 0.074 Uiso 1 1 calc R . . . .
C177 C 0.1375(4) 0.4706(3) -0.0196(2) 0.063(2) Uani 1 1 d . . . . .
H177 H 0.0995 0.4575 -0.0235 0.076 Uiso 1 1 calc R . . . .
C178 C 0.1688(4) 0.5515(4) -0.04700(18) 0.060(2) Uani 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
Y1 O1 2.358(5) . ?
Y1 O1W 2.342(5) . ?
Y1 O2W 2.315(6) . ?
Y1 O3W 2.387(5) . ?
Y1 O4W 2.308(6) . ?
Y1 O5W 2.354(5) . ?
Y1 O6W 2.405(6) . ?
Y1 O21 2.348(5) . ?
Y2 O7 2.348(5) . ?
Y2 O7W 2.367(6) . ?
Y2 O8W 2.335(5) . ?
Y2 O9W 2.316(5) . ?
Y2 O10W 2.296(7) . ?
Y2 O11W 2.367(5) . ?
Y2 O12W 2.386(6) . ?
Y2 O23 2.329(5) . ?
Y3 O13W 2.375(6) . ?
Y3 O14W 2.340(5) . ?
Y3 O15W 2.326(5) . ?
Y3 O16W 2.336(6) . ?
Y3 O17W 2.421(5) . ?
Y3 O18W 2.362(6) . ?
Y3 O35 2.320(5) . ?
Y3 O42 2.308(5) . ?
Y4 O19W 2.335(6) . ?
Y4 O20W 2.396(8) . ?
Y4 O21W 2.363(7) . ?
Y4 O22W 2.396(5) . ?
Y4 O23W 2.389(7) . ?
Y4 O27W 2.316(9) . ?
Y4 O39 2.294(6) . ?
Y4 O44 2.287(4) . ?
O1 C1 1.235(8) . ?
O2 C7 1.237(8) . ?
O3 C13 1.247(8) . ?
O4 C19 1.259(8) . ?
O5 C25 1.194(8) . ?
O6 C31 1.228(9) . ?
O7 C37 1.218(8) . ?
O8 C43 1.239(8) . ?
O9 C49 1.244(9) . ?
O10 C55 1.178(8) . ?
O11 C4 1.232(8) . ?
O12 C10 1.224(8) . ?
O13 C16 1.234(9) . ?
O14 C22 1.244(9) . ?
O15 C28 1.230(9) . ?
O16 C34 1.219(9) . ?
O17 C40 1.236(9) . ?
O18 C46 1.252(8) . ?
O19 C52 1.221(7) . ?
O20 C58 1.209(8) . ?
O21 C61 1.230(8) . ?
O22 C115 1.226(8) . ?
O23 C109 1.248(8) . ?
O24 C103 1.215(9) . ?
O25 C97 1.238(9) . ?
O26 C91 1.201(9) . ?
O27 C85 1.233(8) . ?
O28 C79 1.234(9) . ?
O29 C73 1.208(9) . ?
O30 C67 1.205(8) . ?
O31 C64 1.240(8) . ?
O32 C118 1.220(8) . ?
O33 C112 1.250(8) . ?
O34 C106 1.252(9) . ?
O35 C100 1.264(8) . ?
O36 C94 1.238(8) . ?
O37 C88 1.215(8) . ?
O38 C82 1.227(8) . ?
O39 C76 1.233(8) . ?
O40 C70 1.243(8) . ?
O41 C121 1.231(9) . ?
O42 C127 1.279(8) . ?
O43 C133 1.263(8) . ?
O44 C139 1.233(8) . ?
O45 C145 1.217(9) . ?
O46 C124 1.255(9) . ?
O47 C130 1.206(8) . ?
O48 C136 1.246(8) . ?
O49 C142 1.207(9) . ?
O50 C148 1.206(9) . ?
N1 C35 1.431(9) . ?
N1 C37 1.384(9) . ?
N1 C38 1.467(9) . ?
N2 C37 1.359(9) . ?
N2 C39 1.477(9) . ?
N2 C41 1.444(8) . ?
N3 C41 1.450(9) . ?
N3 C43 1.353(10) . ?
N3 C44 1.463(9) . ?
N4 C43 1.385(9) . ?
N4 C45 1.413(9) . ?
N4 C47 1.494(9) . ?
N5 C47 1.440(10) . ?
N5 C49 1.365(10) . ?
N5 C50 1.473(9) . ?
N6 C49 1.378(10) . ?
N6 C51 1.463(8) . ?
N6 C53 1.464(10) . ?
N7 C53 1.462(9) . ?
N7 C55 1.391(9) . ?
N7 C56 1.422(9) . ?
N8 C55 1.389(9) . ?
N8 C57 1.463(8) . ?
N8 C59 1.459(9) . ?
N9 C1 1.347(8) . ?
N9 C2 1.473(8) . ?
N9 C59 1.465(8) . ?
N10 C1 1.339(9) . ?
N10 C3 1.466(8) . ?
N10 C5 1.462(9) . ?
N11 C5 1.424(8) . ?
N11 C7 1.393(9) . ?
N11 C8 1.449(9) . ?
N12 C7 1.351(8) . ?
N12 C9 1.439(9) . ?
N12 C11 1.457(8) . ?
N13 C11 1.444(10) . ?
N13 C13 1.393(9) . ?
N13 C14 1.455(8) . ?
N14 C13 1.356(9) . ?
N14 C15 1.439(9) . ?
N14 C17 1.429(9) . ?
N15 C17 1.463(10) . ?
N15 C19 1.325(9) . ?
N15 C20 1.438(8) . ?
N16 C19 1.382(10) . ?
N16 C21 1.461(8) . ?
N16 C23 1.423(10) . ?
N17 C23 1.463(9) . ?
N17 C25 1.369(8) . ?
N17 C26 1.485(9) . ?
N18 C25 1.405(10) . ?
N18 C27 1.470(9) . ?
N18 C29 1.448(9) . ?
N19 C29 1.444(9) . ?
N19 C31 1.351(9) . ?
N19 C32 1.456(9) . ?
N20 C31 1.354(9) . ?
N20 C33 1.453(9) . ?
N20 C35 1.469(9) . ?
N21 C36 1.441(9) . ?
N21 C38 1.446(9) . ?
N21 C40 1.354(10) . ?
N22 C39 1.429(9) . ?
N22 C40 1.370(9) . ?
N22 C42 1.478(9) . ?
N23 C42 1.480(10) . ?
N23 C44 1.448(8) . ?
N23 C46 1.354(10) . ?
N24 C45 1.460(9) . ?
N24 C46 1.359(9) . ?
N24 C48 1.463(9) . ?
N25 C48 1.441(10) . ?
N25 C50 1.468(8) . ?
N25 C52 1.367(9) . ?
N26 C51 1.457(8) . ?
N26 C52 1.376(9) . ?
N26 C54 1.456(9) . ?
N27 C54 1.481(9) . ?
N27 C56 1.450(9) . ?
N27 C58 1.376(8) . ?
N28 C57 1.460(8) . ?
N28 C58 1.403(10) . ?
N28 C60 1.483(9) . ?
N29 C2 1.456(9) . ?
N29 C4 1.380(8) . ?
N29 C60 1.421(9) . ?
N30 C3 1.457(8) . ?
N30 C4 1.372(9) . ?
N30 C6 1.456(9) . ?
N31 C6 1.465(9) . ?
N31 C8 1.432(9) . ?
N31 C10 1.342(9) . ?
N32 C9 1.477(9) . ?
N32 C10 1.391(9) . ?
N32 C12 1.432(9) . ?
N33 C12 1.435(10) . ?
N33 C14 1.450(9) . ?
N33 C16 1.385(11) . ?
N34 C15 1.439(10) . ?
N34 C16 1.342(10) . ?
N34 C18 1.509(10) . ?
N35 C18 1.430(11) . ?
N35 C20 1.470(9) . ?
N35 C22 1.358(12) . ?
N36 C21 1.453(9) . ?
N36 C22 1.358(12) . ?
N36 C24 1.439(12) . ?
N37 C24 1.451(11) . ?
N37 C26 1.441(10) . ?
N37 C28 1.395(10) . ?
N38 C27 1.466(10) . ?
N38 C28 1.364(11) . ?
N38 C30 1.383(10) . ?
N39 C30 1.443(9) . ?
N39 C32 1.435(9) . ?
N39 C34 1.395(10) . ?
N40 C33 1.454(9) . ?
N40 C34 1.367(9) . ?
N40 C36 1.459(9) . ?
N41 C61 1.366(9) . ?
N41 C62 1.455(9) . ?
N41 C119 1.456(9) . ?
N42 C61 1.358(9) . ?
N42 C63 1.444(8) . ?
N42 C65 1.467(9) . ?
N43 C65 1.442(8) . ?
N43 C67 1.369(8) . ?
N43 C68 1.491(9) . ?
N44 C67 1.400(9) . ?
N44 C69 1.462(9) . ?
N44 C71 1.440(9) . ?
N45 C71 1.441(8) . ?
N45 C73 1.405(9) . ?
N45 C74 1.444(9) . ?
N46 C73 1.380(9) . ?
N46 C75 1.440(9) . ?
N46 C77 1.420(9) . ?
N47 C77 1.470(10) . ?
N47 C79 1.338(11) . ?
N47 C80 1.429(9) . ?
N48 C79 1.389(10) . ?
N48 C81 1.438(9) . ?
N48 C83 1.460(9) . ?
N49 C83 1.461(10) . ?
N49 C85 1.368(10) . ?
N49 C86 1.456(8) . ?
N50 C85 1.397(9) . ?
N50 C87 1.455(8) . ?
N50 C89 1.440(10) . ?
N51 C89 1.472(9) . ?
N51 C91 1.408(9) . ?
N51 C92 1.479(9) . ?
N52 C91 1.352(10) . ?
N52 C93 1.427(8) . ?
N52 C95 1.486(9) . ?
N53 C95 1.448(8) . ?
N53 C97 1.357(9) . ?
N53 C98 1.465(9) . ?
N54 C97 1.393(9) . ?
N54 C99 1.438(9) . ?
N54 C101 1.462(8) . ?
N55 C101 1.444(8) . ?
N55 C103 1.363(9) . ?
N55 C104 1.478(9) . ?
N56 C103 1.372(9) . ?
N56 C105 1.424(9) . ?
N56 C107 1.459(8) . ?
N57 C107 1.485(9) . ?
N57 C109 1.364(9) . ?
N57 C110 1.434(8) . ?
N58 C109 1.339(9) . ?
N58 C111 1.463(9) . ?
N58 C113 1.421(9) . ?
N59 C113 1.497(9) . ?
N59 C115 1.374(10) . ?
N59 C116 1.439(8) . ?
N60 C115 1.360(10) . ?
N60 C117 1.463(8) . ?
N60 C119 1.466(9) . ?
N61 C62 1.435(8) . ?
N61 C64 1.343(8) . ?
N61 C120 1.479(8) . ?
N62 C63 1.468(8) . ?
N62 C64 1.393(9) . ?
N62 C66 1.452(9) . ?
N63 C66 1.441(8) . ?
N63 C68 1.455(9) . ?
N63 C70 1.364(9) . ?
N64 C69 1.431(8) . ?
N64 C70 1.396(9) . ?
N64 C72 1.416(9) . ?
N65 C72 1.480(8) . ?
N65 C74 1.465(9) . ?
N65 C76 1.385(8) . ?
N66 C75 1.451(9) . ?
N66 C76 1.323(9) . ?
N66 C78 1.480(8) . ?
N67 C78 1.451(9) . ?
N67 C80 1.462(9) . ?
N67 C82 1.403(9) . ?
N68 C81 1.458(9) . ?
N68 C82 1.352(8) . ?
N68 C84 1.427(8) . ?
N69 C84 1.513(9) . ?
N69 C86 1.440(8) . ?
N69 C88 1.362(9) . ?
N70 C87 1.448(8) . ?
N70 C88 1.382(9) . ?
N70 C90 1.456(9) . ?
N71 C90 1.446(9) . ?
N71 C92 1.462(9) . ?
N71 C94 1.367(8) . ?
N72 C93 1.451(8) . ?
N72 C94 1.372(9) . ?
N72 C96 1.428(9) . ?
N73 C96 1.465(8) . ?
N73 C98 1.441(9) . ?
N73 C100 1.343(8) . ?
N74 C99 1.483(8) . ?
N74 C100 1.355(9) . ?
N74 C102 1.459(8) . ?
N75 C102 1.473(8) . ?
N75 C104 1.409(9) . ?
N75 C106 1.375(9) . ?
N76 C105 1.458(9) . ?
N76 C106 1.335(9) . ?
N76 C108 1.453(8) . ?
N77 C108 1.452(9) . ?
N77 C110 1.463(8) . ?
N77 C112 1.378(9) . ?
N78 C111 1.449(9) . ?
N78 C112 1.347(8) . ?
N78 C114 1.490(8) . ?
N79 C114 1.450(9) . ?
N79 C116 1.457(8) . ?
N79 C118 1.355(9) . ?
N80 C117 1.443(8) . ?
N80 C118 1.390(9) . ?
N80 C120 1.446(9) . ?
N81 C0AN 1.507(9) . ?
N81 C121 1.356(9) . ?
N81 C122 1.432(9) . ?
N82 C121 1.355(9) . ?
N82 C123 1.451(10) . ?
N82 C125 1.469(9) . ?
N83 C125 1.472(9) . ?
N83 C127 1.341(9) . ?
N83 C128 1.462(8) . ?
N84 C127 1.356(9) . ?
N84 C129 1.488(9) . ?
N84 C131 1.471(9) . ?
N85 C131 1.468(9) . ?
N85 C133 1.308(9) . ?
N85 C134 1.486(7) . ?
N86 C133 1.385(9) . ?
N86 C135 1.463(8) . ?
N86 C137 1.442(9) . ?
N87 C137 1.453(9) . ?
N87 C139 1.373(9) . ?
N87 C140 1.454(8) . ?
N88 C139 1.375(9) . ?
N88 C141 1.431(8) . ?
N88 C143 1.462(9) . ?
N89 C143 1.444(9) . ?
N89 C145 1.355(9) . ?
N89 C146 1.454(9) . ?
N90 C09M 1.440(9) 2_676 ?
N90 C145 1.398(9) . ?
N90 C147 1.437(9) . ?
N91 C09M 1.483(9) . ?
N91 C122 1.446(9) . ?
N91 C124 1.376(9) . ?
N92 C123 1.446(9) . ?
N92 C124 1.343(9) . ?
N92 C126 1.462(9) . ?
N93 C126 1.432(9) . ?
N93 C128 1.455(9) . ?
N93 C130 1.363(9) . ?
N94 C129 1.488(8) . ?
N94 C130 1.392(9) . ?
N94 C132 1.450(8) . ?
N95 C132 1.459(9) . ?
N95 C134 1.435(8) . ?
N95 C136 1.384(9) . ?
N96 C135 1.471(8) . ?
N96 C136 1.364(9) . ?
N96 C138 1.417(9) . ?
N97 C138 1.477(9) . ?
N97 C140 1.458(9) . ?
N97 C142 1.347(9) . ?
N98 C141 1.426(8) . ?
N98 C142 1.419(10) . ?
N98 C144 1.487(9) . ?
N99 C144 1.452(9) . ?
N99 C146 1.478(10) . ?
N99 C148 1.369(10) . ?
N100 C0AN 1.411(9) 2_676 ?
N100 C147 1.479(10) . ?
N100 C148 1.411(10) . ?
C0AN N100 1.411(9) 2_676 ?
C2 C3 1.516(9) . ?
C8 C9 1.566(9) . ?
C09M N90 1.440(9) 2_676 ?
C14 C15 1.581(11) . ?
C20 C21 1.548(11) . ?
C26 C27 1.522(11) . ?
C32 C33 1.574(9) . ?
C38 C39 1.553(9) . ?
C44 C45 1.533(10) . ?
C50 C51 1.541(11) . ?
C56 C57 1.543(10) . ?
C62 C63 1.587(10) . ?
C68 C69 1.553(9) . ?
C74 C75 1.513(9) . ?
C80 C81 1.531(10) . ?
C86 C87 1.560(10) . ?
C92 C93 1.558(10) . ?
C98 C99 1.548(9) . ?
C104 C105 1.591(8) . ?
C110 C111 1.548(9) . ?
C116 C117 1.531(10) . ?
C122 C123 1.528(9) . ?
C128 C129 1.525(10) . ?
C134 C135 1.557(10) . ?
C140 C141 1.549(10) . ?
C146 C147 1.524(10) . ?
O51 C151 1.260(9) . ?
O52 C157 1.260(9) . ?
O53 C163 1.212(9) . ?
O54 C169 1.272(9) . ?
O55 C175 1.236(9) . ?
O56 C154 1.243(9) . ?
O57 C160 1.240(8) . ?
O58 C166 1.238(8) . ?
O59 C172 1.205(9) . ?
O60 C178 1.225(9) . ?
N101 C149 1.408(11) . ?
N101 C151 1.348(12) . ?
N101 C152 1.489(9) . ?
N102 C151 1.373(11) . ?
N102 C153 1.432(9) . ?
N102 C155 1.509(10) . ?
N103 C155 1.426(11) . ?
N103 C157 1.357(11) . ?
N103 C158 1.469(8) . ?
N104 C157 1.382(11) . ?
N104 C159 1.453(9) . ?
N104 C161 1.431(11) . ?
N105 C161 1.449(11) . ?
N105 C163 1.372(10) . ?
N105 C164 1.475(9) . ?
N106 C163 1.349(11) . ?
N106 C165 1.430(9) . ?
N106 C167 1.456(10) . ?
N107 C167 1.458(10) . ?
N107 C169 1.357(10) . ?
N107 C170 1.444(10) . ?
N108 C169 1.355(11) . ?
N108 C171 1.439(9) . ?
N108 C173 1.471(10) . ?
N109 C173 1.472(10) . ?
N109 C175 1.340(10) . ?
N109 C176 1.468(10) . ?
N110 C150 1.459(9) 2_665 ?
N110 C175 1.391(11) . ?
N110 C177 1.465(10) . ?
N111 C150 1.463(11) . ?
N111 C152 1.441(9) . ?
N111 C154 1.385(10) . ?
N112 C153 1.452(9) . ?
N112 C154 1.321(10) . ?
N112 C156 1.455(10) . ?
N113 C156 1.420(10) . ?
N113 C158 1.459(9) . ?
N113 C160 1.338(10) . ?
N114 C159 1.473(8) . ?
N114 C160 1.408(10) . ?
N114 C162 1.414(10) . ?
N115 C162 1.445(10) . ?
N115 C164 1.481(8) . ?
N115 C166 1.370(10) . ?
N116 C165 1.425(9) . ?
N116 C166 1.365(10) . ?
N116 C168 1.494(11) . ?
N117 C168 1.440(10) . ?
N117 C170 1.454(9) . ?
N117 C172 1.389(10) . ?
N118 C171 1.454(9) . ?
N118 C172 1.391(10) . ?
N118 C174 1.421(11) . ?
N119 C174 1.480(10) . ?
N119 C176 1.485(9) . ?
N119 C178 1.375(10) . ?
N120 C149 1.482(11) 2_665 ?
N120 C177 1.384(10) . ?
N120 C178 1.402(10) . ?
C149 N120 1.482(11) 2_665 ?
C150 N110 1.459(9) 2_665 ?
C152 C153 1.545(12) . ?
C158 C159 1.544(12) . ?
C164 C165 1.577(12) . ?
C170 C171 1.504(11) . ?
C176 C177 1.598(11) . ?

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
O1 Y1 O3W 139.22(19) . . ?
O1 Y1 O6W 74.1(3) . . ?
O1W Y1 O1 82.90(18) . . ?
O1W Y1 O3W 73.59(17) . . ?
O1W Y1 O5W 144.30(18) . . ?
O1W Y1 O6W 71.0(2) . . ?
O1W Y1 O21 144.65(17) . . ?
O2W Y1 O1 68.66(18) . . ?
O2W Y1 O1W 80.6(2) . . ?
O2W Y1 O3W 74.9(2) . . ?
O2W Y1 O5W 117.3(2) . . ?
O2W Y1 O6W 135.3(2) . . ?
O2W Y1 O21 78.08(19) . . ?
O3W Y1 O6W 125.6(2) . . ?
O4W Y1 O1 145.9(3) . . ?
O4W Y1 O1W 99.8(2) . . ?
O4W Y1 O2W 145.4(2) . . ?
O4W Y1 O3W 72.2(3) . . ?
O4W Y1 O5W 82.4(2) . . ?
O4W Y1 O6W 74.8(3) . . ?
O4W Y1 O21 82.9(2) . . ?
O5W Y1 O1 76.62(17) . . ?
O5W Y1 O3W 138.65(18) . . ?
O5W Y1 O6W 75.4(2) . . ?
O21 Y1 O1 114.37(18) . . ?
O21 Y1 O3W 73.80(17) . . ?
O21 Y1 O5W 71.04(17) . . ?
O21 Y1 O6W 141.7(2) . . ?
O7 Y2 O7W 138.7(2) . . ?
O7 Y2 O11W 76.03(17) . . ?
O7 Y2 O12W 75.8(2) . . ?
O7W Y2 O12W 126.0(3) . . ?
O8W Y2 O7 83.22(19) . . ?
O8W Y2 O7W 74.66(19) . . ?
O8W Y2 O11W 143.29(18) . . ?
O8W Y2 O12W 70.7(2) . . ?
O9W Y2 O7 68.17(19) . . ?
O9W Y2 O7W 73.7(2) . . ?
O9W Y2 O8W 79.6(2) . . ?
O9W Y2 O11W 118.5(2) . . ?
O9W Y2 O12W 135.4(2) . . ?
O9W Y2 O23 78.91(19) . . ?
O10W Y2 O7 145.6(2) . . ?
O10W Y2 O7W 72.9(3) . . ?
O10W Y2 O8W 97.5(2) . . ?
O10W Y2 O9W 146.0(2) . . ?
O10W Y2 O11W 83.9(2) . . ?
O10W Y2 O12W 72.1(3) . . ?
O10W Y2 O23 85.3(2) . . ?
O11W Y2 O7W 138.83(18) . . ?
O11W Y2 O12W 75.0(2) . . ?
O23 Y2 O7 113.69(19) . . ?
O23 Y2 O7W 72.68(19) . . ?
O23 Y2 O8W 144.76(17) . . ?
O23 Y2 O11W 71.93(17) . . ?
O23 Y2 O12W 141.57(19) . . ?
O13W Y3 O17W 141.36(19) . . ?
O14W Y3 O13W 74.9(2) . . ?
O14W Y3 O17W 117.5(2) . . ?
O14W Y3 O18W 138.0(2) . . ?
O15W Y3 O13W 73.31(19) . . ?
O15W Y3 O14W 79.7(2) . . ?
O15W Y3 O16W 102.6(2) . . ?
O15W Y3 O17W 142.18(19) . . ?
O15W Y3 O18W 71.6(2) . . ?
O16W Y3 O13W 71.2(2) . . ?
O16W Y3 O14W 143.6(2) . . ?
O16W Y3 O17W 83.1(2) . . ?
O16W Y3 O18W 74.0(3) . . ?
O18W Y3 O13W 122.5(3) . . ?
O18W Y3 O17W 74.4(2) . . ?
O35 Y3 O13W 139.10(19) . . ?
O35 Y3 O14W 69.04(18) . . ?
O35 Y3 O15W 81.67(19) . . ?
O35 Y3 O16W 147.3(2) . . ?
O35 Y3 O17W 75.01(18) . . ?
O35 Y3 O18W 76.9(3) . . ?
O42 Y3 O13W 76.14(18) . . ?
O42 Y3 O14W 78.24(18) . . ?
O42 Y3 O15W 145.98(18) . . ?
O42 Y3 O16W 81.1(2) . . ?
O42 Y3 O17W 71.65(17) . . ?
O42 Y3 O18W 139.8(2) . . ?
O42 Y3 O35 113.54(17) . . ?
O19W Y4 O20W 78.1(3) . . ?
O19W Y4 O21W 73.2(2) . . ?
O19W Y4 O22W 145.9(2) . . ?
O19W Y4 O23W 73.0(2) . . ?
O21W Y4 O20W 73.3(4) . . ?
O21W Y4 O22W 136.0(2) . . ?
O21W Y4 O23W 132.0(3) . . ?
O22W Y4 O20W 122.0(3) . . ?
O23W Y4 O20W 130.0(2) . . ?
O23W Y4 O22W 73.1(2) . . ?
O27W Y4 O19W 97.1(3) . . ?
O27W Y4 O20W 147.8(4) . . ?
O27W Y4 O21W 74.9(5) . . ?
O27W Y4 O22W 79.3(4) . . ?
O27W Y4 O23W 76.6(3) . . ?
O39 Y4 O19W 89.9(2) . . ?
O39 Y4 O20W 67.2(2) . . ?
O39 Y4 O21W 139.4(3) . . ?
O39 Y4 O22W 75.96(19) . . ?
O39 Y4 O23W 72.8(2) . . ?
O39 Y4 O27W 145.0(4) . . ?
O44 Y4 O19W 143.37(19) . . ?
O44 Y4 O20W 78.9(2) . . ?
O44 Y4 O21W 73.2(2) . . ?
O44 Y4 O22W 70.75(17) . . ?
O44 Y4 O23W 142.6(2) . . ?
O44 Y4 O27W 87.6(3) . . ?
O44 Y4 O39 106.78(18) . . ?
C1 O1 Y1 158.0(5) . . ?
C37 O7 Y2 153.2(5) . . ?
C61 O21 Y1 170.1(4) . . ?
C109 O23 Y2 166.5(4) . . ?
C100 O35 Y3 159.5(4) . . ?
C76 O39 Y4 150.7(5) . . ?
C127 O42 Y3 168.0(4) . . ?
C139 O44 Y4 170.3(4) . . ?
C35 N1 C38 119.2(6) . . ?
C37 N1 C35 124.1(6) . . ?
C37 N1 C38 112.1(5) . . ?
C37 N2 C39 111.5(5) . . ?
C37 N2 C41 122.3(5) . . ?
C41 N2 C39 122.7(5) . . ?
C41 N3 C44 121.0(6) . . ?
C43 N3 C41 123.0(6) . . ?
C43 N3 C44 110.8(6) . . ?
C43 N4 C45 112.0(6) . . ?
C43 N4 C47 121.8(5) . . ?
C45 N4 C47 123.1(5) . . ?
C47 N5 C50 123.0(6) . . ?
C49 N5 C47 121.3(6) . . ?
C49 N5 C50 110.3(6) . . ?
C49 N6 C51 111.6(6) . . ?
C49 N6 C53 122.7(6) . . ?
C51 N6 C53 121.8(6) . . ?
C55 N7 C53 121.5(6) . . ?
C55 N7 C56 113.7(6) . . ?
C56 N7 C53 122.1(6) . . ?
C55 N8 C57 112.5(5) . . ?
C55 N8 C59 121.4(5) . . ?
C59 N8 C57 121.4(6) . . ?
C1 N9 C2 110.9(5) . . ?
C1 N9 C59 123.1(6) . . ?
C59 N9 C2 122.6(5) . . ?
C1 N10 C3 110.6(5) . . ?
C1 N10 C5 124.0(5) . . ?
C5 N10 C3 119.1(6) . . ?
C5 N11 C8 119.7(6) . . ?
C7 N11 C5 122.6(5) . . ?
C7 N11 C8 111.2(5) . . ?
C7 N12 C9 112.8(6) . . ?
C7 N12 C11 122.5(6) . . ?
C9 N12 C11 122.6(5) . . ?
C11 N13 C14 121.5(6) . . ?
C13 N13 C11 119.5(6) . . ?
C13 N13 C14 110.7(6) . . ?
C13 N14 C15 113.0(6) . . ?
C13 N14 C17 123.7(6) . . ?
C17 N14 C15 123.1(5) . . ?
C19 N15 C17 122.5(6) . . ?
C19 N15 C20 111.4(6) . . ?
C20 N15 C17 119.9(6) . . ?
C19 N16 C21 110.2(6) . . ?
C19 N16 C23 123.9(6) . . ?
C23 N16 C21 123.5(6) . . ?
C23 N17 C26 123.8(5) . . ?
C25 N17 C23 118.7(6) . . ?
C25 N17 C26 111.9(6) . . ?
C25 N18 C27 111.3(6) . . ?
C25 N18 C29 120.8(6) . . ?
C29 N18 C27 122.0(7) . . ?
C29 N19 C32 121.1(6) . . ?
C31 N19 C29 123.8(6) . . ?
C31 N19 C32 112.9(6) . . ?
C31 N20 C33 112.1(6) . . ?
C31 N20 C35 123.3(6) . . ?
C33 N20 C35 118.2(6) . . ?
C36 N21 C38 121.2(6) . . ?
C40 N21 C36 120.2(6) . . ?
C40 N21 C38 113.6(6) . . ?
C39 N22 C42 122.9(6) . . ?
C40 N22 C39 112.4(6) . . ?
C40 N22 C42 120.5(6) . . ?
C44 N23 C42 122.3(7) . . ?
C46 N23 C42 121.6(6) . . ?
C46 N23 C44 112.2(6) . . ?
C45 N24 C48 121.2(5) . . ?
C46 N24 C45 111.3(6) . . ?
C46 N24 C48 122.1(6) . . ?
C48 N25 C50 122.8(6) . . ?
C52 N25 C48 123.0(5) . . ?
C52 N25 C50 111.7(6) . . ?
C52 N26 C51 112.8(6) . . ?
C52 N26 C54 121.7(5) . . ?
C54 N26 C51 122.3(6) . . ?
C56 N27 C54 123.1(5) . . ?
C58 N27 C54 120.3(5) . . ?
C58 N27 C56 112.8(6) . . ?
C57 N28 C60 121.3(6) . . ?
C58 N28 C57 112.5(5) . . ?
C58 N28 C60 119.7(5) . . ?
C4 N29 C2 111.5(5) . . ?
C4 N29 C60 121.0(5) . . ?
C60 N29 C2 122.6(6) . . ?
C4 N30 C3 110.9(5) . . ?
C4 N30 C6 123.0(6) . . ?
C6 N30 C3 121.2(6) . . ?
C8 N31 C6 119.2(6) . . ?
C10 N31 C6 122.3(5) . . ?
C10 N31 C8 114.3(5) . . ?
C10 N32 C9 109.4(5) . . ?
C10 N32 C12 123.1(6) . . ?
C12 N32 C9 122.2(6) . . ?
C12 N33 C14 123.7(7) . . ?
C16 N33 C12 125.0(7) . . ?
C16 N33 C14 111.1(6) . . ?
C15 N34 C18 119.3(6) . . ?
C16 N34 C15 112.6(7) . . ?
C16 N34 C18 122.0(6) . . ?
C18 N35 C20 120.5(7) . . ?
C22 N35 C18 122.5(6) . . ?
C22 N35 C20 110.3(7) . . ?
C22 N36 C21 110.9(7) . . ?
C22 N36 C24 122.3(7) . . ?
C24 N36 C21 120.9(8) . . ?
C26 N37 C24 123.8(6) . . ?
C28 N37 C24 123.1(6) . . ?
C28 N37 C26 110.7(7) . . ?
C28 N38 C27 109.5(6) . . ?
C28 N38 C30 125.4(6) . . ?
C30 N38 C27 124.0(7) . . ?
C32 N39 C30 120.6(6) . . ?
C34 N39 C30 122.9(6) . . ?
C34 N39 C32 112.4(6) . . ?
C33 N40 C36 120.6(6) . . ?
C34 N40 C33 113.4(6) . . ?
C34 N40 C36 120.8(6) . . ?
C61 N41 C62 111.9(6) . . ?
C61 N41 C119 123.0(5) . . ?
C62 N41 C119 120.6(5) . . ?
C61 N42 C63 113.2(6) . . ?
C61 N42 C65 124.4(5) . . ?
C63 N42 C65 121.5(6) . . ?
C65 N43 C68 121.6(5) . . ?
C67 N43 C65 123.4(6) . . ?
C67 N43 C68 111.5(5) . . ?
C67 N44 C69 111.7(5) . . ?
C67 N44 C71 121.4(6) . . ?
C71 N44 C69 123.7(6) . . ?
C71 N45 C74 123.6(6) . . ?
C73 N45 C71 118.9(6) . . ?
C73 N45 C74 111.4(5) . . ?
C73 N46 C75 112.6(6) . . ?
C73 N46 C77 121.3(6) . . ?
C77 N46 C75 122.9(6) . . ?
C79 N47 C77 123.1(7) . . ?
C79 N47 C80 112.8(6) . . ?
C80 N47 C77 123.3(7) . . ?
C79 N48 C81 110.1(6) . . ?
C79 N48 C83 120.6(6) . . ?
C81 N48 C83 120.8(6) . . ?
C85 N49 C83 120.5(6) . . ?
C85 N49 C86 112.7(6) . . ?
C86 N49 C83 121.3(6) . . ?
C85 N50 C87 111.2(6) . . ?
C85 N50 C89 122.3(6) . . ?
C89 N50 C87 123.1(6) . . ?
C89 N51 C92 121.8(5) . . ?
C91 N51 C89 121.8(6) . . ?
C91 N51 C92 110.1(6) . . ?
C91 N52 C93 114.8(6) . . ?
C91 N52 C95 118.3(6) . . ?
C93 N52 C95 122.5(6) . . ?
C95 N53 C98 122.1(5) . . ?
C97 N53 C95 121.3(6) . . ?
C97 N53 C98 113.2(5) . . ?
C97 N54 C99 112.8(5) . . ?
C97 N54 C101 120.4(6) . . ?
C99 N54 C101 122.0(6) . . ?
C101 N55 C104 120.3(6) . . ?
C103 N55 C101 121.7(6) . . ?
C103 N55 C104 113.8(5) . . ?
C103 N56 C105 114.5(5) . . ?
C103 N56 C107 120.9(6) . . ?
C105 N56 C107 121.2(6) . . ?
C109 N57 C107 125.8(6) . . ?
C109 N57 C110 111.5(5) . . ?
C110 N57 C107 120.9(6) . . ?
C109 N58 C111 110.7(6) . . ?
C109 N58 C113 123.0(6) . . ?
C113 N58 C111 121.6(5) . . ?
C115 N59 C113 121.0(5) . . ?
C115 N59 C116 111.1(6) . . ?
C116 N59 C113 121.6(6) . . ?
C115 N60 C117 111.2(6) . . ?
C115 N60 C119 120.5(6) . . ?
C117 N60 C119 122.3(5) . . ?
C62 N61 C120 120.9(5) . . ?
C64 N61 C62 113.0(5) . . ?
C64 N61 C120 122.0(5) . . ?
C64 N62 C63 110.9(5) . . ?
C64 N62 C66 121.7(5) . . ?
C66 N62 C63 120.9(6) . . ?
C66 N63 C68 121.7(5) . . ?
C70 N63 C66 122.8(6) . . ?
C70 N63 C68 112.5(5) . . ?
C70 N64 C69 110.0(5) . . ?
C70 N64 C72 121.0(6) . . ?
C72 N64 C69 121.5(6) . . ?
C74 N65 C72 121.0(6) . . ?
C76 N65 C72 122.5(6) . . ?
C76 N65 C74 110.3(5) . . ?
C75 N66 C78 121.8(6) . . ?
C76 N66 C75 112.0(5) . . ?
C76 N66 C78 121.8(6) . . ?
C78 N67 C80 121.4(6) . . ?
C82 N67 C78 122.0(6) . . ?
C82 N67 C80 110.2(5) . . ?
C82 N68 C81 112.0(6) . . ?
C82 N68 C84 122.5(6) . . ?
C84 N68 C81 123.1(6) . . ?
C86 N69 C84 122.1(6) . . ?
C88 N69 C84 121.7(6) . . ?
C88 N69 C86 112.7(6) . . ?
C87 N70 C90 123.0(5) . . ?
C88 N70 C87 111.3(6) . . ?
C88 N70 C90 121.8(6) . . ?
C90 N71 C92 122.2(5) . . ?
C94 N71 C90 122.0(6) . . ?
C94 N71 C92 111.1(6) . . ?
C94 N72 C93 111.4(5) . . ?
C94 N72 C96 123.0(6) . . ?
C96 N72 C93 121.2(6) . . ?
C98 N73 C96 121.7(5) . . ?
C100 N73 C96 123.3(6) . . ?
C100 N73 C98 111.5(5) . . ?
C100 N74 C99 109.7(5) . . ?
C100 N74 C102 123.9(5) . . ?
C102 N74 C99 119.8(6) . . ?
C104 N75 C102 120.5(6) . . ?
C106 N75 C102 120.6(6) . . ?
C106 N75 C104 112.3(5) . . ?
C106 N76 C105 113.6(6) . . ?
C106 N76 C108 123.5(6) . . ?
C108 N76 C105 120.9(6) . . ?
C108 N77 C110 121.4(6) . . ?
C112 N77 C108 121.0(6) . . ?
C112 N77 C110 111.4(5) . . ?
C111 N78 C114 122.2(5) . . ?
C112 N78 C111 112.4(6) . . ?
C112 N78 C114 121.9(6) . . ?
C114 N79 C116 123.7(6) . . ?
C118 N79 C114 121.6(5) . . ?
C118 N79 C116 113.0(6) . . ?
C117 N80 C120 123.7(5) . . ?
C118 N80 C117 112.0(6) . . ?
C118 N80 C120 122.6(6) . . ?
C121 N81 C0AN 122.0(6) . . ?
C121 N81 C122 112.7(6) . . ?
C122 N81 C0AN 121.3(6) . . ?
C121 N82 C123 112.7(6) . . ?
C121 N82 C125 121.7(6) . . ?
C123 N82 C125 122.8(6) . . ?
C127 N83 C125 122.6(6) . . ?
C127 N83 C128 112.2(5) . . ?
C128 N83 C125 122.4(6) . . ?
C127 N84 C129 108.9(6) . . ?
C127 N84 C131 123.7(5) . . ?
C131 N84 C129 119.2(5) . . ?
C131 N85 C134 120.2(5) . . ?
C133 N85 C131 121.2(5) . . ?
C133 N85 C134 111.3(5) . . ?
C133 N86 C135 108.8(5) . . ?
C133 N86 C137 123.8(5) . . ?
C137 N86 C135 122.7(5) . . ?
C137 N87 C140 121.9(5) . . ?
C139 N87 C137 122.2(5) . . ?
C139 N87 C140 112.1(6) . . ?
C139 N88 C141 111.6(5) . . ?
C139 N88 C143 122.0(6) . . ?
C141 N88 C143 122.7(6) . . ?
C143 N89 C146 122.5(6) . . ?
C145 N89 C143 121.4(6) . . ?
C145 N89 C146 112.2(6) . . ?
C145 N90 C09M 121.6(6) . 2_676 ?
C145 N90 C147 110.6(6) . . ?
C147 N90 C09M 123.0(6) . 2_676 ?
C122 N91 C09M 122.7(6) . . ?
C124 N91 C09M 122.5(6) . . ?
C124 N91 C122 111.1(6) . . ?
C123 N92 C126 122.4(6) . . ?
C124 N92 C123 111.5(6) . . ?
C124 N92 C126 124.7(6) . . ?
C126 N93 C128 121.8(6) . . ?
C130 N93 C126 121.7(6) . . ?
C130 N93 C128 112.1(5) . . ?
C130 N94 C129 110.1(6) . . ?
C130 N94 C132 122.0(5) . . ?
C132 N94 C129 119.0(5) . . ?
C134 N95 C132 122.6(5) . . ?
C136 N95 C132 122.9(5) . . ?
C136 N95 C134 112.0(6) . . ?
C136 N96 C135 110.8(6) . . ?
C136 N96 C138 120.5(5) . . ?
C138 N96 C135 121.2(6) . . ?
C140 N97 C138 118.8(6) . . ?
C142 N97 C138 119.4(6) . . ?
C142 N97 C140 112.6(6) . . ?
C141 N98 C144 123.1(6) . . ?
C142 N98 C141 113.0(6) . . ?
C142 N98 C144 121.9(6) . . ?
C144 N99 C146 121.8(6) . . ?
C148 N99 C144 121.7(6) . . ?
C148 N99 C146 113.8(6) . . ?
C0AN N100 C147 122.1(6) 2_676 . ?
C0AN N100 C148 122.7(6) 2_676 . ?
C148 N100 C147 111.9(6) . . ?
N100 C0AN N81 112.6(6) 2_676 . ?
O1 C1 N9 123.6(6) . . ?
O1 C1 N10 125.6(6) . . ?
N10 C1 N9 110.7(6) . . ?
N9 C2 C3 103.1(5) . . ?
N29 C2 N9 113.7(6) . . ?
N29 C2 C3 103.5(5) . . ?
N10 C3 C2 104.1(5) . . ?
N30 C3 N10 114.3(6) . . ?
N30 C3 C2 104.9(5) . . ?
O11 C4 N29 126.0(6) . . ?
O11 C4 N30 125.2(6) . . ?
N30 C4 N29 108.6(6) . . ?
N11 C5 N10 115.3(6) . . ?
N30 C6 N31 113.3(6) . . ?
O2 C7 N11 124.6(6) . . ?
O2 C7 N12 126.3(6) . . ?
N12 C7 N11 109.1(6) . . ?
N11 C8 C9 103.3(5) . . ?
N31 C8 N11 116.4(6) . . ?
N31 C8 C9 102.4(5) . . ?
N12 C9 N32 114.3(6) . . ?
N12 C9 C8 103.5(5) . . ?
N32 C9 C8 103.8(5) . . ?
N90 C09M N91 111.9(6) 2_676 . ?
O12 C10 N31 126.9(6) . . ?
O12 C10 N32 123.9(6) . . ?
N31 C10 N32 109.2(6) . . ?
N13 C11 N12 113.6(6) . . ?
N32 C12 N33 115.0(6) . . ?
O3 C13 N13 125.3(7) . . ?
O3 C13 N14 125.9(7) . . ?
N14 C13 N13 108.8(6) . . ?
N13 C14 C15 102.4(6) . . ?
N33 C14 N13 114.0(6) . . ?
N33 C14 C15 102.5(6) . . ?
N14 C15 C14 102.3(5) . . ?
N34 C15 N14 118.2(7) . . ?
N34 C15 C14 102.7(6) . . ?
O13 C16 N33 123.6(8) . . ?
O13 C16 N34 126.8(9) . . ?
N34 C16 N33 109.6(7) . . ?
N14 C17 N15 114.0(6) . . ?
N35 C18 N34 113.8(6) . . ?
O4 C19 N15 126.0(8) . . ?
O4 C19 N16 123.5(7) . . ?
N15 C19 N16 110.5(6) . . ?
N15 C20 N35 114.6(6) . . ?
N15 C20 C21 104.7(5) . . ?
N35 C20 C21 103.5(6) . . ?
N16 C21 C20 102.3(6) . . ?
N36 C21 N16 115.8(6) . . ?
N36 C21 C20 103.9(6) . . ?
O14 C22 N35 123.0(9) . . ?
O14 C22 N36 125.7(10) . . ?
N36 C22 N35 111.1(7) . . ?
N16 C23 N17 113.0(6) . . ?
N36 C24 N37 114.1(6) . . ?
O5 C25 N17 126.9(7) . . ?
O5 C25 N18 125.2(6) . . ?
N17 C25 N18 107.9(6) . . ?
N17 C26 C27 104.1(5) . . ?
N37 C26 N17 112.0(7) . . ?
N37 C26 C27 103.9(6) . . ?
N18 C27 C26 104.1(6) . . ?
N38 C27 N18 113.1(6) . . ?
N38 C27 C26 105.4(7) . . ?
O15 C28 N37 124.8(8) . . ?
O15 C28 N38 125.1(7) . . ?
N38 C28 N37 110.1(7) . . ?
N19 C29 N18 113.7(6) . . ?
N38 C30 N39 115.7(6) . . ?
O6 C31 N19 125.5(7) . . ?
O6 C31 N20 125.0(6) . . ?
N19 C31 N20 109.5(6) . . ?
N19 C32 C33 102.0(5) . . ?
N39 C32 N19 115.8(7) . . ?
N39 C32 C33 103.9(5) . . ?
N20 C33 N40 114.4(6) . . ?
N20 C33 C32 103.2(6) . . ?
N40 C33 C32 102.3(5) . . ?
O16 C34 N39 125.4(7) . . ?
O16 C34 N40 127.1(7) . . ?
N40 C34 N39 107.5(6) . . ?
N1 C35 N20 115.3(6) . . ?
N21 C36 N40 113.4(6) . . ?
O7 C37 N1 124.9(6) . . ?
O7 C37 N2 125.8(6) . . ?
N2 C37 N1 109.3(6) . . ?
N1 C38 C39 102.7(6) . . ?
N21 C38 N1 113.9(6) . . ?
N21 C38 C39 102.0(5) . . ?
N2 C39 C38 104.1(5) . . ?
N22 C39 N2 114.3(6) . . ?
N22 C39 C38 104.1(5) . . ?
O17 C40 N21 126.9(6) . . ?
O17 C40 N22 125.3(7) . . ?
N21 C40 N22 107.8(6) . . ?
N2 C41 N3 113.9(5) . . ?
N22 C42 N23 111.7(6) . . ?
O8 C43 N3 126.8(7) . . ?
O8 C43 N4 124.5(7) . . ?
N3 C43 N4 108.7(6) . . ?
N3 C44 C45 103.6(6) . . ?
N23 C44 N3 115.6(5) . . ?
N23 C44 C45 103.5(6) . . ?
N4 C45 N24 115.0(6) . . ?
N4 C45 C44 104.3(5) . . ?
N24 C45 C44 103.5(5) . . ?
O18 C46 N23 125.6(7) . . ?
O18 C46 N24 125.1(7) . . ?
N23 C46 N24 109.3(6) . . ?
N5 C47 N4 111.8(5) . . ?
N25 C48 N24 114.0(5) . . ?
O9 C49 N5 124.8(8) . . ?
O9 C49 N6 125.2(8) . . ?
N5 C49 N6 109.9(6) . . ?
N5 C50 C51 104.7(6) . . ?
N25 C50 N5 113.3(6) . . ?
N25 C50 C51 104.1(6) . . ?
N6 C51 C50 103.1(5) . . ?
N26 C51 N6 113.5(5) . . ?
N26 C51 C50 102.8(6) . . ?
O19 C52 N25 125.1(7) . . ?
O19 C52 N26 126.7(7) . . ?
N25 C52 N26 108.2(5) . . ?
N7 C53 N6 112.0(6) . . ?
N26 C54 N27 112.8(5) . . ?
O10 C55 N7 126.0(7) . . ?
O10 C55 N8 127.9(6) . . ?
N8 C55 N7 106.1(6) . . ?
N7 C56 N27 116.1(6) . . ?
N7 C56 C57 104.3(5) . . ?
N27 C56 C57 104.5(5) . . ?
N8 C57 C56 102.9(6) . . ?
N28 C57 N8 112.1(5) . . ?
N28 C57 C56 102.9(6) . . ?
O20 C58 N27 126.6(7) . . ?
O20 C58 N28 126.7(6) . . ?
N27 C58 N28 106.8(6) . . ?
N8 C59 N9 113.6(6) . . ?
N29 C60 N28 112.9(6) . . ?
O21 C61 N41 126.4(7) . . ?
O21 C61 N42 124.5(6) . . ?
N42 C61 N41 109.1(6) . . ?
N41 C62 C63 102.5(5) . . ?
N61 C62 N41 115.3(6) . . ?
N61 C62 C63 103.6(5) . . ?
N42 C63 N62 114.7(5) . . ?
N42 C63 C62 102.3(5) . . ?
N62 C63 C62 101.6(5) . . ?
O31 C64 N61 126.5(6) . . ?
O31 C64 N62 124.0(6) . . ?
N61 C64 N62 109.5(5) . . ?
N43 C65 N42 113.9(5) . . ?
N63 C66 N62 113.8(5) . . ?
O30 C67 N43 127.1(7) . . ?
O30 C67 N44 123.8(6) . . ?
N43 C67 N44 109.1(6) . . ?
N43 C68 C69 103.4(5) . . ?
N63 C68 N43 113.7(6) . . ?
N63 C68 C69 102.0(5) . . ?
N44 C69 C68 104.0(5) . . ?
N64 C69 N44 114.2(6) . . ?
N64 C69 C68 106.0(5) . . ?
O40 C70 N63 126.2(7) . . ?
O40 C70 N64 124.5(6) . . ?
N63 C70 N64 109.3(6) . . ?
N44 C71 N45 112.7(6) . . ?
N64 C72 N65 113.6(6) . . ?
O29 C73 N45 126.9(6) . . ?
O29 C73 N46 126.4(7) . . ?
N46 C73 N45 106.7(6) . . ?
N45 C74 N65 111.7(5) . . ?
N45 C74 C75 104.7(6) . . ?
N65 C74 C75 102.9(5) . . ?
N46 C75 N66 115.8(6) . . ?
N46 C75 C74 104.3(6) . . ?
N66 C75 C74 104.6(6) . . ?
O39 C76 N65 123.5(6) . . ?
O39 C76 N66 127.2(6) . . ?
N66 C76 N65 109.3(6) . . ?
N46 C77 N47 113.6(7) . . ?
N67 C78 N66 112.9(5) . . ?
O28 C79 N47 125.5(8) . . ?
O28 C79 N48 125.6(8) . . ?
N47 C79 N48 108.8(7) . . ?
N47 C80 N67 114.7(5) . . ?
N47 C80 C81 102.9(6) . . ?
N67 C80 C81 103.3(6) . . ?
N48 C81 N68 113.0(6) . . ?
N48 C81 C80 104.1(5) . . ?
N68 C81 C80 104.1(5) . . ?
O38 C82 N67 125.7(6) . . ?
O38 C82 N68 125.8(6) . . ?
N68 C82 N67 108.6(6) . . ?
N48 C83 N49 112.1(6) . . ?
N68 C84 N69 112.3(5) . . ?
O27 C85 N49 127.4(7) . . ?
O27 C85 N50 124.1(7) . . ?
N49 C85 N50 108.5(6) . . ?
N49 C86 C87 102.8(5) . . ?
N69 C86 N49 113.4(5) . . ?
N69 C86 C87 103.2(5) . . ?
N50 C87 C86 104.2(5) . . ?
N70 C87 N50 114.5(5) . . ?
N70 C87 C86 103.5(5) . . ?
O37 C88 N69 125.0(7) . . ?
O37 C88 N70 126.4(7) . . ?
N69 C88 N70 108.6(6) . . ?
N50 C89 N51 112.1(5) . . ?
N71 C90 N70 112.6(5) . . ?
O26 C91 N51 124.0(7) . . ?
O26 C91 N52 129.0(7) . . ?
N52 C91 N51 106.9(7) . . ?
N51 C92 C93 102.9(5) . . ?
N71 C92 N51 112.2(6) . . ?
N71 C92 C93 103.6(5) . . ?
N52 C93 N72 115.2(5) . . ?
N52 C93 C92 103.1(5) . . ?
N72 C93 C92 103.5(5) . . ?
O36 C94 N71 124.7(7) . . ?
O36 C94 N72 125.2(6) . . ?
N71 C94 N72 109.9(6) . . ?
N53 C95 N52 111.4(6) . . ?
N72 C96 N73 113.8(6) . . ?
O25 C97 N53 126.6(6) . . ?
O25 C97 N54 126.1(6) . . ?
N53 C97 N54 107.3(6) . . ?
N53 C98 C99 102.8(5) . . ?
N73 C98 N53 114.7(6) . . ?
N73 C98 C99 103.9(5) . . ?
N54 C99 N74 113.5(5) . . ?
N54 C99 C98 103.8(5) . . ?
N74 C99 C98 103.0(5) . . ?
O35 C100 N73 124.9(6) . . ?
O35 C100 N74 123.6(6) . . ?
N73 C100 N74 111.5(6) . . ?
N55 C101 N54 114.2(6) . . ?
N74 C102 N75 113.0(5) . . ?
O24 C103 N55 124.8(6) . . ?
O24 C103 N56 128.0(7) . . ?
N55 C103 N56 107.2(6) . . ?
N55 C104 C105 100.9(5) . . ?
N75 C104 N55 114.7(6) . . ?
N75 C104 C105 104.1(6) . . ?
N56 C105 N76 116.1(6) . . ?
N56 C105 C104 103.4(5) . . ?
N76 C105 C104 100.7(5) . . ?
O34 C106 N75 125.8(6) . . ?
O34 C106 N76 125.2(6) . . ?
N76 C106 N75 109.0(7) . . ?
N56 C107 N57 113.2(5) . . ?
N77 C108 N76 114.4(6) . . ?
O23 C109 N57 123.5(6) . . ?
O23 C109 N58 126.2(7) . . ?
N58 C109 N57 110.3(6) . . ?
N57 C110 N77 114.3(5) . . ?
N57 C110 C111 103.4(5) . . ?
N77 C110 C111 102.5(6) . . ?
N58 C111 C110 103.0(5) . . ?
N78 C111 N58 115.2(6) . . ?
N78 C111 C110 103.7(5) . . ?
O33 C112 N77 125.9(6) . . ?
O33 C112 N78 125.1(6) . . ?
N78 C112 N77 109.0(6) . . ?
N58 C113 N59 115.0(6) . . ?
N79 C114 N78 112.4(5) . . ?
O22 C115 N59 124.0(7) . . ?
O22 C115 N60 126.5(7) . . ?
N60 C115 N59 109.5(6) . . ?
N59 C116 N79 114.6(5) . . ?
N59 C116 C117 104.5(5) . . ?
N79 C116 C117 103.2(5) . . ?
N60 C117 C116 103.4(5) . . ?
N80 C117 N60 113.8(5) . . ?
N80 C117 C116 104.1(5) . . ?
O32 C118 N79 126.1(7) . . ?
O32 C118 N80 126.3(7) . . ?
N79 C118 N80 107.6(6) . . ?
N41 C119 N60 113.4(5) . . ?
N80 C120 N61 111.4(5) . . ?
O41 C121 N81 125.9(7) . . ?
O41 C121 N82 126.2(7) . . ?
N82 C121 N81 107.8(6) . . ?
N81 C122 N91 113.8(6) . . ?
N81 C122 C123 103.9(6) . . ?
N91 C122 C123 103.4(6) . . ?
N82 C123 C122 102.7(6) . . ?
N92 C123 N82 116.1(6) . . ?
N92 C123 C122 104.3(6) . . ?
O46 C124 N91 125.5(7) . . ?
O46 C124 N92 125.0(6) . . ?
N92 C124 N91 109.5(6) . . ?
N82 C125 N83 112.7(6) . . ?
N93 C126 N92 115.3(6) . . ?
O42 C127 N83 125.3(6) . . ?
O42 C127 N84 123.8(7) . . ?
N83 C127 N84 110.9(6) . . ?
N83 C128 C129 102.6(6) . . ?
N93 C128 N83 114.8(6) . . ?
N93 C128 C129 104.3(6) . . ?
N84 C129 N94 111.9(6) . . ?
N84 C129 C128 104.6(5) . . ?
N94 C129 C128 103.5(5) . . ?
O47 C130 N93 127.2(7) . . ?
O47 C130 N94 124.4(7) . . ?
N93 C130 N94 108.4(5) . . ?
N85 C131 N84 112.1(5) . . ?
N94 C132 N95 112.9(5) . . ?
O43 C133 N85 126.6(7) . . ?
O43 C133 N86 120.9(7) . . ?
N85 C133 N86 112.5(5) . . ?
N85 C134 C135 102.0(5) . . ?
N95 C134 N85 113.5(5) . . ?
N95 C134 C135 103.7(5) . . ?
N86 C135 N96 113.1(5) . . ?
N86 C135 C134 104.6(5) . . ?
N96 C135 C134 103.4(5) . . ?
O48 C136 N95 125.6(7) . . ?
O48 C136 N96 125.0(7) . . ?
N96 C136 N95 109.4(6) . . ?
N86 C137 N87 113.3(5) . . ?
N96 C138 N97 112.6(6) . . ?
O44 C139 N87 125.4(6) . . ?
O44 C139 N88 126.1(6) . . ?
N87 C139 N88 108.5(6) . . ?
N87 C140 N97 113.0(6) . . ?
N87 C140 C141 102.6(5) . . ?
N97 C140 C141 104.1(5) . . ?
N88 C141 C140 104.5(5) . . ?
N98 C141 N88 115.1(5) . . ?
N98 C141 C140 102.6(5) . . ?
O49 C142 N97 128.6(8) . . ?
O49 C142 N98 124.4(7) . . ?
N97 C142 N98 107.0(6) . . ?
N89 C143 N88 114.3(6) . . ?
N99 C144 N98 111.7(6) . . ?
O45 C145 N89 128.0(7) . . ?
O45 C145 N90 123.4(7) . . ?
N89 C145 N90 108.5(6) . . ?
N89 C146 N99 113.6(6) . . ?
N89 C146 C147 103.4(6) . . ?
N99 C146 C147 103.4(6) . . ?
N90 C147 N100 113.6(6) . . ?
N90 C147 C146 105.1(6) . . ?
N100 C147 C146 104.2(6) . . ?
O50 C148 N99 127.7(8) . . ?
O50 C148 N100 125.7(7) . . ?
N99 C148 N100 106.6(7) . . ?
C149 N101 C152 123.4(7) . . ?
C151 N101 C149 124.8(7) . . ?
C151 N101 C152 111.1(7) . . ?
C151 N102 C153 111.6(7) . . ?
C151 N102 C155 123.0(6) . . ?
C153 N102 C155 119.2(6) . . ?
C155 N103 C158 119.1(7) . . ?
C157 N103 C155 123.4(6) . . ?
C157 N103 C158 110.6(7) . . ?
C157 N104 C159 109.1(7) . . ?
C157 N104 C161 121.8(6) . . ?
C161 N104 C159 123.0(7) . . ?
C161 N105 C164 120.4(6) . . ?
C163 N105 C161 125.0(6) . . ?
C163 N105 C164 112.2(7) . . ?
C163 N106 C165 113.2(6) . . ?
C163 N106 C167 121.3(6) . . ?
C165 N106 C167 124.6(7) . . ?
C169 N107 C167 121.8(6) . . ?
C169 N107 C170 109.6(7) . . ?
C170 N107 C167 124.4(7) . . ?
C169 N108 C171 111.1(6) . . ?
C169 N108 C173 121.5(6) . . ?
C171 N108 C173 122.9(7) . . ?
C175 N109 C173 118.6(6) . . ?
C175 N109 C176 113.1(7) . . ?
C176 N109 C173 119.2(7) . . ?
C150 N110 C177 120.6(7) 2_665 . ?
C175 N110 C150 121.0(6) . 2_665 ?
C175 N110 C177 113.1(6) . . ?
C152 N111 C150 122.8(7) . . ?
C154 N111 C150 122.5(6) . . ?
C154 N111 C152 109.7(6) . . ?
C153 N112 C156 124.3(6) . . ?
C154 N112 C153 113.9(6) . . ?
C154 N112 C156 120.6(6) . . ?
C156 N113 C158 121.5(6) . . ?
C160 N113 C156 121.0(6) . . ?
C160 N113 C158 111.5(6) . . ?
C160 N114 C159 109.8(6) . . ?
C160 N114 C162 121.6(6) . . ?
C162 N114 C159 124.8(6) . . ?
C162 N115 C164 122.5(6) . . ?
C166 N115 C162 120.0(6) . . ?
C166 N115 C164 110.4(7) . . ?
C165 N116 C168 124.0(7) . . ?
C166 N116 C165 112.5(6) . . ?
C166 N116 C168 120.3(6) . . ?
C168 N117 C170 123.5(7) . . ?
C172 N117 C168 120.7(6) . . ?
C172 N117 C170 111.4(6) . . ?
C172 N118 C171 110.9(6) . . ?
C172 N118 C174 120.1(6) . . ?
C174 N118 C171 121.8(7) . . ?
C174 N119 C176 119.3(7) . . ?
C178 N119 C174 123.0(6) . . ?
C178 N119 C176 111.8(6) . . ?
C177 N120 C149 122.8(7) . 2_665 ?
C177 N120 C178 112.9(6) . . ?
C178 N120 C149 122.2(6) . 2_665 ?
N101 C149 N120 113.8(7) . 2_665 ?
N110 C150 N111 111.8(7) 2_665 . ?
O51 C151 N101 123.2(9) . . ?
O51 C151 N102 126.9(9) . . ?
N101 C151 N102 109.8(7) . . ?
N101 C152 C153 102.2(6) . . ?
N111 C152 N101 113.9(6) . . ?
N111 C152 C153 104.8(6) . . ?
N102 C153 N112 114.3(7) . . ?
N102 C153 C152 104.2(6) . . ?
N112 C153 C152 101.2(6) . . ?
O56 C154 N111 122.5(8) . . ?
O56 C154 N112 128.2(8) . . ?
N112 C154 N111 109.3(6) . . ?
N103 C155 N102 113.3(6) . . ?
N113 C156 N112 113.9(6) . . ?
O52 C157 N103 124.0(9) . . ?
O52 C157 N104 124.5(9) . . ?
N103 C157 N104 111.4(7) . . ?
N103 C158 C159 103.0(6) . . ?
N113 C158 N103 114.2(6) . . ?
N113 C158 C159 104.8(6) . . ?
N104 C159 N114 114.4(6) . . ?
N104 C159 C158 105.4(6) . . ?
N114 C159 C158 103.0(6) . . ?
O57 C160 N113 126.7(8) . . ?
O57 C160 N114 123.4(7) . . ?
N113 C160 N114 109.9(6) . . ?
N104 C161 N105 113.6(6) . . ?
N114 C162 N115 114.1(6) . . ?
O53 C163 N105 124.3(9) . . ?
O53 C163 N106 126.3(8) . . ?
N106 C163 N105 109.1(6) . . ?
N105 C164 N115 113.1(6) . . ?
N105 C164 C165 101.3(6) . . ?
N115 C164 C165 102.6(6) . . ?
N106 C165 C164 104.1(6) . . ?
N116 C165 N106 116.8(7) . . ?
N116 C165 C164 103.9(6) . . ?
O58 C166 N115 123.7(8) . . ?
O58 C166 N116 126.1(8) . . ?
N116 C166 N115 110.2(6) . . ?
N106 C167 N107 113.1(6) . . ?
N117 C168 N116 111.1(7) . . ?
O54 C169 N107 124.3(8) . . ?
O54 C169 N108 125.6(8) . . ?
N108 C169 N107 110.1(7) . . ?
N107 C170 N117 114.5(7) . . ?
N107 C170 C171 105.4(6) . . ?
N117 C170 C171 104.3(6) . . ?
N108 C171 N118 115.9(6) . . ?
N108 C171 C170 103.5(6) . . ?
N118 C171 C170 105.1(6) . . ?
O59 C172 N117 125.6(7) . . ?
O59 C172 N118 126.7(8) . . ?
N117 C172 N118 107.7(6) . . ?
N108 C173 N109 112.0(6) . . ?
N118 C174 N119 111.0(7) . . ?
O55 C175 N109 126.2(8) . . ?
O55 C175 N110 125.4(7) . . ?
N109 C175 N110 108.2(7) . . ?
N109 C176 N119 112.5(7) . . ?
N109 C176 C177 102.9(6) . . ?
N119 C176 C177 100.9(6) . . ?
N110 C177 C176 101.3(6) . . ?
N120 C177 N110 116.0(7) . . ?
N120 C177 C176 105.4(6) . . ?
O60 C178 N119 125.3(7) . . ?
O60 C178 N120 126.3(7) . . ?
N119 C178 N120 108.4(6) . . ?

_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 -0.079 -0.455 -0.941 4628.3 1320.4 ?
2 0.500 -0.756 -0.944 3455.3 1003.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_p-1_a               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.937 Why?  
RESPONSE: The alert arises due to the one-circle goniometer setup at the
Australian Synchrotron leading to a bit low data completeness.
;
_vrf_PLAT306_p-1_a               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O24W Check 
RESPONSE: The alert arises as no hydrogen atoms were added to the water 
molecule.
;
_vrf_PLAT420_p-1_a               
;
PROBLEM: D-H Without Acceptor       O2W      --H2WA     .     Please Check 
RESPONSE: The alert arises as no hydrogen atoms were added to some of the 
water molecules.
;
_vrf_PLAT430_p-1_a               
;
PROBLEM: Short Inter D...A Contact  O13      ..O21W     .       2.77 Ang.  
RESPONSE: The alert may be due to disorder of the water molecule.
;
_vrf_PLAT911_p-1_a               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       4063 Report
RESPONSE: The alert arises due to the one-circle goniometer setup at the
Australian Synchrotron.
;
_vrf_PLAT975_p-1_a               
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From O29W            1.73 eA-3  
RESPONSE: The alert arises due to slight disorder of the water molecule.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_c2bym_sq
_database_code_depnum_ccdc_archive 'CCDC 2034743'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H60 La4.13 N40 O48, 10(Cl)'
_chemical_formula_sum            'C60 H60 Cl10 La4.12 N40 O48'
_chemical_formula_weight         3036.98
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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           12
_space_group_name_H-M_alt        C2/m
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   37.033(7)
_cell_length_b                   10.727(2)
_cell_length_c                   22.432(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.08(3)
_cell_angle_gamma                90
_cell_volume                     7293(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      1.109
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4528
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.6066.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2978
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.109
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_wavelength     0.71078
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6821
_reflns_number_total             7571
_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_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.035
_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)+(0.1055P)²+38.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: La3(0.03125)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B), C13(H13A,H13B), C17(H17A,H17B)
;
_atom_sites_solution_hydrogens   geom
_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
La1 La 0.41419(2) 0.5000 0.63226(2) 0.04511(16) Uani 1 2 d S T P . .
La2 La 0.35541(2) 0.5000 0.26617(3) 0.04800(17) Uani 1 2 d S T P . .
La3 La 0.3541(3) 0.5000 0.4335(4) 0.0510(18) Uani 0.0625 2 d S T P . .
O1 O 0.39191(13) 0.2848(3) 0.6430(2) 0.0470(8) Uani 1 1 d . . . . .
O1W O 0.3509(2) 0.5000 0.6478(4) 0.0617(15) Uani 1 2 d S T P . .
O2 O 0.32671(13) 0.2850(3) 0.41268(19) 0.0463(8) Uani 1 1 d . . . . .
O2W O 0.4483(2) 0.5000 0.7685(3) 0.0639(16) Uani 1 2 d S T P . .
O3 O 0.32508(15) 0.2875(3) 0.2284(2) 0.0521(9) Uani 1 1 d . . . . .
O3W O 0.48372(16) 0.6383(5) 0.6966(3) 0.0760(13) Uani 1 1 d . . . . .
O4 O 0.39094(14) 0.2835(3) 0.1235(2) 0.0511(9) Uani 1 1 d . . . . .
O4W O 0.3432(2) 0.5000 0.5073(3) 0.077(2) Uani 1 2 d S T P . .
O5 O 0.49586(13) 0.2831(3) 0.1661(2) 0.0538(9) Uani 1 1 d . . . . .
O5W O 0.4193(2) 0.3645(6) 0.5431(3) 0.098(2) Uani 1 1 d . . . . .
O6W O 0.3095(2) 0.5000 0.3178(4) 0.0682(17) Uani 1 2 d S T P . .
O7W O 0.2731(2) 0.5000 0.1588(3) 0.0667(17) Uani 1 2 d S T P . .
O8W O 0.3524(4) 0.5000 0.1528(5) 0.101(3) Uani 1 2 d S T P . .
O9W O 0.4149(3) 0.6397(7) 0.2751(5) 0.126(3) Uani 1 1 d . . . . .
O10W O 0.39229(19) 0.6373(5) 0.3807(3) 0.0789(14) Uani 1 1 d . . . . .
N1 N 0.39448(13) 0.1140(3) 0.7062(2) 0.0367(8) Uani 1 1 d . . . . .
N2 N 0.34795(13) 0.1130(3) 0.5858(2) 0.0369(8) Uani 1 1 d . . . . .
N3 N 0.31059(14) 0.1137(3) 0.4557(2) 0.0392(9) Uani 1 1 d . . . . .
N4 N 0.28987(14) 0.1134(3) 0.3407(2) 0.0385(9) Uani 1 1 d . . . . .
N5 N 0.29024(14) 0.1135(3) 0.2335(2) 0.0391(9) Uani 1 1 d . . . . .
N6 N 0.31048(15) 0.1137(4) 0.1575(2) 0.0421(9) Uani 1 1 d . . . . .
N7 N 0.34595(14) 0.1135(4) 0.0949(2) 0.0413(9) Uani 1 1 d . . . . .
N8 N 0.39121(13) 0.1136(3) 0.0606(2) 0.0386(8) Uani 1 1 d . . . . .
N9 N 0.46514(13) 0.1136(4) 0.0911(2) 0.0387(9) Uani 1 1 d . . . . .
N10 N 0.53697(13) 0.1127(4) 0.1738(2) 0.0420(9) Uani 1 1 d . . . . .
C1 C 0.42002(16) 0.1685(4) 0.7783(2) 0.0430(11) Uani 1 1 d . . . . .
H1A H 0.4236 0.2569 0.7741 0.052 Uiso 1 1 calc R . . . .
H1B H 0.4038 0.1596 0.7999 0.052 Uiso 1 1 calc R . . . .
C2 C 0.37917(16) 0.1806(4) 0.6449(3) 0.0381(10) Uani 1 1 d . . . . .
C3 C 0.3694(2) 0.0000 0.6921(3) 0.0342(13) Uani 1 2 d S T P . .
H3 H 0.3538 0.0000 0.7156 0.041 Uiso 1 2 calc RS T P . .
C4 C 0.3372(2) 0.0000 0.6074(3) 0.0359(13) Uani 1 2 d S T P . .
H4 H 0.3063 0.0000 0.5912 0.043 Uiso 1 2 calc RS T P . .
C5 C 0.31527(18) 0.1733(4) 0.5176(2) 0.0416(11) Uani 1 1 d . . . . .
H5A H 0.2870 0.1722 0.5111 0.050 Uiso 1 1 calc R . . . .
H5B H 0.3236 0.2597 0.5196 0.050 Uiso 1 1 calc R . . . .
C6 C 0.31062(17) 0.1806(4) 0.4040(2) 0.0389(10) Uani 1 1 d . . . . .
C7 C 0.2851(2) 0.0000 0.4262(4) 0.0386(14) Uani 1 2 d S T P . .
H7 H 0.2598 0.0000 0.4292 0.046 Uiso 1 2 calc RS T P . .
C8 C 0.2702(2) 0.0000 0.3450(3) 0.0376(14) Uani 1 2 d S T P . .
H8 H 0.2380 0.0000 0.3104 0.045 Uiso 1 2 calc RS T P . .
C9 C 0.27363(18) 0.1718(4) 0.2715(3) 0.0425(11) Uani 1 1 d . . . . .
H9A H 0.2821 0.2590 0.2796 0.051 Uiso 1 1 calc R . . . .
H9B H 0.2417 0.1681 0.2410 0.051 Uiso 1 1 calc R . . . .
C10 C 0.31003(18) 0.1804(4) 0.2081(3) 0.0423(11) Uani 1 1 d . . . . .
C11 C 0.2710(3) 0.0000 0.1921(4) 0.0377(14) Uani 1 2 d S T P . .
H11 H 0.2388 0.0000 0.1659 0.045 Uiso 1 2 calc RS T P . .
C12 C 0.2847(3) 0.0000 0.1390(4) 0.0393(15) Uani 1 2 d S T P . .
H12 H 0.2591 0.0000 0.0880 0.047 Uiso 1 2 calc RS T P . .
C13 C 0.31423(18) 0.1744(4) 0.1032(3) 0.0431(11) Uani 1 1 d . . . . .
H13A H 0.2856 0.1743 0.0567 0.052 Uiso 1 1 calc R . . . .
H13B H 0.3230 0.2605 0.1174 0.052 Uiso 1 1 calc R . . . .
C14 C 0.37729(17) 0.1810(5) 0.0957(3) 0.0434(11) Uani 1 1 d . . . . .
C15 C 0.3345(2) 0.0000 0.0521(4) 0.0362(13) Uani 1 2 d S T P . .
H15 H 0.3036 0.0000 0.0101 0.043 Uiso 1 2 calc RS T P . .
C16 C 0.3661(2) 0.0000 0.0287(4) 0.0355(13) Uani 1 2 d S T P . .
H16 H 0.3501 0.0000 -0.0244 0.043 Uiso 1 2 calc RS T P . .
C17 C 0.42106(15) 0.1626(4) 0.0451(3) 0.0390(10) Uani 1 1 d . . . . .
H17A H 0.4223 0.2525 0.0504 0.047 Uiso 1 1 calc R . . . .
H17B H 0.4095 0.1443 -0.0053 0.047 Uiso 1 1 calc R . . . .
C18 C 0.49908(16) 0.1802(4) 0.1459(3) 0.0414(10) Uani 1 1 d . . . . .
C19 C 0.4791(2) 0.0000 0.0748(4) 0.0371(13) Uani 1 2 d S T P . .
H19 H 0.4719 0.0000 0.0254 0.045 Uiso 1 2 calc RS T P . .
C20 C 0.5299(2) 0.0000 0.1345(4) 0.0382(14) Uani 1 2 d S T P . .
H20 H 0.5465 0.0000 0.1127 0.046 Uiso 1 2 calc RS T P . .
Cl1 Cl 0.20326(6) 0.22256(16) 0.34992(10) 0.0663(4) Uani 1 1 d . . . . .
Cl2 Cl 0.13453(9) 0.5000 0.14209(14) 0.0702(6) Uani 1 2 d S T P . .
Cl3 Cl 0.21282(6) 0.25730(18) 0.07336(10) 0.0754(5) Uani 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
La1 La3 3.665(7) . ?
La1 O1 2.509(3) . ?
La1 O1 2.509(3) 6_565 ?
La1 O1W 2.559(6) . ?
La1 O2W 2.550(6) . ?
La1 O3W 2.577(5) 6_565 ?
La1 O3W 2.577(5) . ?
La1 O4W 2.510(6) . ?
La1 O5W 2.565(5) 6_565 ?
La1 O5W 2.565(5) . ?
La2 La3 3.781(7) . ?
La2 O3 2.466(4) . ?
La2 O3 2.466(4) 6_565 ?
La2 O6W 2.549(6) . ?
La2 O7W 2.579(7) . ?
La2 O8W 2.481(8) . ?
La2 O9W 2.576(6) . ?
La2 O9W 2.576(6) 6_565 ?
La2 O10W 2.570(5) 6_565 ?
La2 O10W 2.570(5) . ?
La3 O2 2.454(5) . ?
La3 O2 2.454(4) 6_565 ?
La3 O4W 1.918(10) . ?
La3 O5W 2.677(9) 6_565 ?
La3 O5W 2.677(8) . ?
La3 O6W 2.129(10) . ?
La3 O10W 2.737(9) 6_565 ?
La3 O10W 2.737(9) . ?
O1 C2 1.223(6) . ?
O2 C6 1.231(6) . ?
O3 C10 1.243(6) . ?
O4 C14 1.221(6) . ?
O5 C18 1.224(6) . ?
N1 C1 1.447(6) . ?
N1 C2 1.353(6) . ?
N1 C3 1.456(5) . ?
N2 C2 1.363(6) . ?
N2 C4 1.444(5) . ?
N2 C5 1.449(6) . ?
N3 C5 1.445(6) . ?
N3 C6 1.364(6) . ?
N3 C7 1.448(5) . ?
N4 C6 1.368(6) . ?
N4 C8 1.450(5) . ?
N4 C9 1.446(6) . ?
N5 C9 1.448(6) . ?
N5 C10 1.364(6) . ?
N5 C11 1.447(5) . ?
N6 C10 1.349(6) . ?
N6 C12 1.454(6) . ?
N6 C13 1.457(6) . ?
N7 C13 1.447(6) . ?
N7 C14 1.360(7) . ?
N7 C15 1.455(5) . ?
N8 C14 1.370(6) . ?
N8 C16 1.448(5) . ?
N8 C17 1.435(6) . ?
N9 C17 1.439(6) . ?
N9 C18 1.351(6) . ?
N9 C19 1.451(5) . ?
N10 C1 1.443(6) 2_656 ?
N10 C18 1.369(6) . ?
N10 C20 1.430(5) . ?
C1 N10 1.443(6) 2_656 ?
C3 N1 1.456(5) 6 ?
C3 C4 1.558(8) . ?
C4 N2 1.444(5) 6 ?
C7 N3 1.448(5) 6 ?
C7 C8 1.569(9) . ?
C8 N4 1.450(5) 6 ?
C11 N5 1.447(5) 6 ?
C11 C12 1.541(9) . ?
C12 N6 1.454(6) 6 ?
C15 N7 1.455(5) 6 ?
C15 C16 1.532(10) . ?
C16 N8 1.448(5) 6 ?
C19 N9 1.451(5) 6 ?
C19 C20 1.560(9) . ?
C20 N10 1.430(5) 6 ?

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
O1 La1 La3 96.52(10) 6_565 . ?
O1 La1 La3 96.52(10) . . ?
O1 La1 O1 133.86(18) . 6_565 ?
O1 La1 O1W 67.03(9) . . ?
O1 La1 O1W 67.03(9) 6_565 . ?
O1 La1 O2W 81.30(10) 6_565 . ?
O1 La1 O2W 81.31(10) . . ?
O1 La1 O3W 72.22(16) . 6_565 ?
O1 La1 O3W 138.91(16) 6_565 6_565 ?
O1 La1 O3W 72.22(16) 6_565 . ?
O1 La1 O3W 138.91(15) . . ?
O1 La1 O4W 85.17(11) 6_565 . ?
O1 La1 O4W 85.17(11) . . ?
O1 La1 O5W 74.25(19) . . ?
O1 La1 O5W 74.26(19) 6_565 6_565 ?
O1 La1 O5W 140.51(15) 6_565 . ?
O1 La1 O5W 140.50(15) . 6_565 ?
O1W La1 La3 101.7(2) . . ?
O1W La1 O3W 128.48(16) . . ?
O1W La1 O3W 128.48(16) . 6_565 ?
O1W La1 O5W 126.1(2) . . ?
O1W La1 O5W 126.1(2) . 6_565 ?
O2W La1 La3 174.1(2) . . ?
O2W La1 O1W 72.5(2) . . ?
O2W La1 O3W 71.43(18) . . ?
O2W La1 O3W 71.43(18) . 6_565 ?
O2W La1 O5W 136.61(15) . 6_565 ?
O2W La1 O5W 136.61(15) . . ?
O3W La1 La3 113.18(17) 6_565 . ?
O3W La1 La3 113.18(17) . . ?
O3W La1 O3W 70.3(3) 6_565 . ?
O4W La1 La3 29.2(2) . . ?
O4W La1 O1W 72.4(2) . . ?
O4W La1 O2W 144.9(2) . . ?
O4W La1 O3W 133.93(16) . 6_565 ?
O4W La1 O3W 133.93(16) . . ?
O4W La1 O5W 68.21(19) . . ?
O4W La1 O5W 68.21(19) . 6_565 ?
O5W La1 La3 46.90(15) . . ?
O5W La1 La3 46.90(15) 6_565 . ?
O5W La1 O3W 105.4(2) . . ?
O5W La1 O3W 67.22(18) 6_565 . ?
O5W La1 O3W 105.4(2) 6_565 6_565 ?
O5W La1 O3W 67.22(17) . 6_565 ?
O5W La1 O5W 69.1(3) 6_565 . ?
O3 La2 La3 94.49(10) 6_565 . ?
O3 La2 La3 94.49(10) . . ?
O3 La2 O3 135.1(2) 6_565 . ?
O3 La2 O6W 82.27(11) . . ?
O3 La2 O6W 82.27(11) 6_565 . ?
O3 La2 O7W 67.58(10) . . ?
O3 La2 O7W 67.58(10) 6_565 . ?
O3 La2 O8W 84.51(13) 6_565 . ?
O3 La2 O8W 84.51(13) . . ?
O3 La2 O9W 139.86(19) 6_565 6_565 ?
O3 La2 O9W 71.9(2) . 6_565 ?
O3 La2 O9W 139.86(19) . . ?
O3 La2 O9W 71.9(2) 6_565 . ?
O3 La2 O10W 138.50(15) 6_565 6_565 ?
O3 La2 O10W 138.50(15) . . ?
O3 La2 O10W 71.90(16) 6_565 . ?
O3 La2 O10W 71.90(16) . 6_565 ?
O6W La2 La3 32.5(2) . . ?
O6W La2 O7W 71.7(2) . . ?
O6W La2 O9W 136.82(18) . . ?
O6W La2 O9W 136.82(18) . 6_565 ?
O6W La2 O10W 69.84(18) . . ?
O6W La2 O10W 69.85(18) . 6_565 ?
O7W La2 La3 104.2(2) . . ?
O8W La2 La3 177.3(3) . . ?
O8W La2 O6W 144.8(3) . . ?
O8W La2 O7W 73.2(3) . . ?
O8W La2 O9W 67.1(3) . . ?
O8W La2 O9W 67.1(3) . 6_565 ?
O8W La2 O10W 135.22(19) . 6_565 ?
O8W La2 O10W 135.22(19) . . ?
O9W La2 La3 114.9(2) 6_565 . ?
O9W La2 La3 114.9(2) . . ?
O9W La2 O7W 124.9(3) 6_565 . ?
O9W La2 O7W 124.9(3) . . ?
O9W La2 O9W 71.1(4) . 6_565 ?
O10W La2 La3 46.37(15) . . ?
O10W La2 La3 46.38(15) 6_565 . ?
O10W La2 O7W 126.69(18) . . ?
O10W La2 O7W 126.69(18) 6_565 . ?
O10W La2 O9W 108.4(3) . 6_565 ?
O10W La2 O9W 69.5(2) 6_565 6_565 ?
O10W La2 O9W 69.5(2) . . ?
O10W La2 O9W 108.4(3) 6_565 . ?
O10W La2 O10W 69.9(2) 6_565 . ?
La1 La3 La2 149.6(3) . . ?
O2 La3 La1 97.29(18) . . ?
O2 La3 La1 97.29(18) 6_565 . ?
O2 La3 La2 92.92(18) 6_565 . ?
O2 La3 La2 92.93(18) . . ?
O2 La3 O2 140.0(4) 6_565 . ?
O2 La3 O5W 137.8(3) 6_565 . ?
O2 La3 O5W 73.7(2) . . ?
O2 La3 O5W 73.7(2) 6_565 6_565 ?
O2 La3 O5W 137.8(3) . 6_565 ?
O2 La3 O10W 70.85(18) . 6_565 ?
O2 La3 O10W 133.1(3) . . ?
O2 La3 O10W 133.1(3) 6_565 6_565 ?
O2 La3 O10W 70.84(18) 6_565 . ?
O4W La3 La1 39.7(3) . . ?
O4W La3 La2 170.6(4) . . ?
O4W La3 O2 84.0(2) . . ?
O4W La3 O2 84.0(2) . 6_565 ?
O4W La3 O5W 74.5(3) . 6_565 ?
O4W La3 O5W 74.5(3) . . ?
O4W La3 O6W 130.6(5) . . ?
O4W La3 O10W 142.3(2) . . ?
O4W La3 O10W 142.3(2) . 6_565 ?
O5W La3 La1 44.40(15) 6_565 . ?
O5W La3 La1 44.40(15) . . ?
O5W La3 La2 113.2(3) 6_565 . ?
O5W La3 La2 113.2(3) . . ?
O5W La3 O5W 65.8(4) 6_565 . ?
O5W La3 O10W 71.8(2) . 6_565 ?
O5W La3 O10W 105.8(4) 6_565 6_565 ?
O5W La3 O10W 71.8(2) 6_565 . ?
O5W La3 O10W 105.8(4) . . ?
O6W La3 La1 170.4(4) . . ?
O6W La3 La2 40.0(2) . . ?
O6W La3 O2 79.7(2) . . ?
O6W La3 O2 79.7(2) . 6_565 ?
O6W La3 O5W 141.1(2) . . ?
O6W La3 O5W 141.1(2) . 6_565 ?
O6W La3 O10W 72.9(3) . 6_565 ?
O6W La3 O10W 72.9(3) . . ?
O10W La3 La1 115.0(3) 6_565 . ?
O10W La3 La1 115.0(3) . . ?
O10W La3 La2 42.83(14) 6_565 . ?
O10W La3 La2 42.83(14) . . ?
O10W La3 O10W 65.1(3) . 6_565 ?
C2 O1 La1 176.8(4) . . ?
C6 O2 La3 174.4(4) . . ?
C10 O3 La2 178.4(4) . . ?
La3 O4W La1 111.0(4) . . ?
La1 O5W La3 88.7(2) . . ?
La3 O6W La2 107.5(4) . . ?
La2 O10W La3 90.8(2) . . ?
C1 N1 C3 120.6(4) . . ?
C2 N1 C1 123.1(4) . . ?
C2 N1 C3 112.3(4) . . ?
C2 N2 C4 111.4(4) . . ?
C2 N2 C5 121.1(4) . . ?
C4 N2 C5 120.3(4) . . ?
C5 N3 C7 119.9(4) . . ?
C6 N3 C5 121.7(4) . . ?
C6 N3 C7 111.9(4) . . ?
C6 N4 C8 112.0(4) . . ?
C6 N4 C9 121.7(4) . . ?
C9 N4 C8 121.4(4) . . ?
C10 N5 C9 122.1(4) . . ?
C10 N5 C11 111.0(4) . . ?
C11 N5 C9 121.5(5) . . ?
C10 N6 C12 111.3(4) . . ?
C10 N6 C13 121.2(4) . . ?
C12 N6 C13 119.8(4) . . ?
C13 N7 C15 120.9(5) . . ?
C14 N7 C13 120.5(4) . . ?
C14 N7 C15 112.1(4) . . ?
C14 N8 C16 112.4(4) . . ?
C14 N8 C17 122.9(4) . . ?
C17 N8 C16 123.7(4) . . ?
C17 N9 C19 123.2(4) . . ?
C18 N9 C17 122.6(4) . . ?
C18 N9 C19 113.1(4) . . ?
C18 N10 C1 121.6(4) . 2_656 ?
C18 N10 C20 112.9(4) . . ?
C20 N10 C1 122.8(5) . 2_656 ?
N10 C1 N1 113.4(4) 2_656 . ?
O1 C2 N1 125.0(4) . . ?
O1 C2 N2 125.6(4) . . ?
N1 C2 N2 109.4(4) . . ?
N1 C3 N1 114.2(5) 6 . ?
N1 C3 C4 102.3(3) . . ?
N1 C3 C4 102.3(3) 6 . ?
N2 C4 N2 114.2(5) 6 . ?
N2 C4 C3 104.0(4) . . ?
N2 C4 C3 104.0(3) 6 . ?
N3 C5 N2 112.6(4) . . ?
O2 C6 N3 125.5(4) . . ?
O2 C6 N4 125.1(4) . . ?
N3 C6 N4 109.4(4) . . ?
N3 C7 N3 114.8(6) . 6 ?
N3 C7 C8 103.5(4) . . ?
N3 C7 C8 103.5(4) 6 . ?
N4 C8 N4 114.1(6) 6 . ?
N4 C8 C7 102.9(4) 6 . ?
N4 C8 C7 102.9(4) . . ?
N4 C9 N5 112.9(4) . . ?
O3 C10 N5 124.6(4) . . ?
O3 C10 N6 125.4(5) . . ?
N6 C10 N5 110.0(4) . . ?
N5 C11 N5 114.6(6) 6 . ?
N5 C11 C12 103.7(4) 6 . ?
N5 C11 C12 103.7(4) . . ?
N6 C12 N6 114.0(6) 6 . ?
N6 C12 C11 103.4(4) 6 . ?
N6 C12 C11 103.4(4) . . ?
N7 C13 N6 112.4(4) . . ?
O4 C14 N7 125.8(5) . . ?
O4 C14 N8 126.0(5) . . ?
N7 C14 N8 108.2(4) . . ?
N7 C15 N7 113.6(5) . 6 ?
N7 C15 C16 103.7(4) 6 . ?
N7 C15 C16 103.7(4) . . ?
N8 C16 N8 114.6(5) 6 . ?
N8 C16 C15 103.4(4) 6 . ?
N8 C16 C15 103.4(4) . . ?
N8 C17 N9 113.9(4) . . ?
O5 C18 N9 125.2(5) . . ?
O5 C18 N10 126.8(5) . . ?
N9 C18 N10 108.0(4) . . ?
N9 C19 N9 114.2(6) 6 . ?
N9 C19 C20 102.3(4) 6 . ?
N9 C19 C20 102.3(4) . . ?
N10 C20 N10 115.6(6) . 6 ?
N10 C20 C19 103.4(4) 6 . ?
N10 C20 C19 103.4(4) . . ?

_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 -0.228 0.000 666.0 252.9 ?
2 0.000 -0.178 0.500 612.8 200.8 ?
3 0.500 -0.616 0.000 666.0 252.9 ?
4 0.500 -0.554 0.500 612.8 200.8 ?

_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_immm_a
_database_code_depnum_ccdc_archive 'CCDC 2034744'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H60 Gd5 N40 O40, 12(Cl)'
_chemical_formula_sum            'C60 H60 Cl12 Gd5 N40 O40'
_chemical_formula_weight         3193.13
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_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      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.683(2)
_cell_length_b                   22.045(4)
_cell_length_c                   31.292(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7369(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.994
_cell_measurement_theta_min      1.130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.4347
_exptl_absorpt_correction_T_min  0.3454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.7946.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.130
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_wavelength     0.71078
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3564
_reflns_number_total             3607
_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_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.897
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.144
_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)+(0.2000P)²+60.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2892
_refine_ls_wR_factor_ref         0.2898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Gd1(0.25) Gd2(0.25) Gd3(0.125) O4(0.25) O6(0.25) O7(0.25) O8(0.5)
 O9(0.25) O10(0.25) O11(0.25)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B)
5. Void  Vol/Ang^3  #Electrons
   1      181.0         48.9
   2      667.4        147.6
   3      181.0         49.5
   4      667.4        147.6
   5      181.0         49.5
   6      181.0         48.9
;
_atom_sites_solution_hydrogens   geom
_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
Gd1 Gd 0.5000 0.91957(4) 0.34878(3) 0.0359(4) Uani 0.5 2 d S TU P . .
Gd2 Gd 0.5000 0.76210(5) 0.39690(3) 0.0392(4) Uani 0.5 2 d S TU P . .
Gd3 Gd 0.5000 0.69800(5) 0.5000 0.0253(4) Uani 0.5 4 d S TU P . .
O1 O 0.2895(4) 0.9052(2) 0.32336(16) 0.0400(11) Uani 1 1 d . U . . .
O2 O 0.2875(5) 0.7396(2) 0.38725(19) 0.0496(13) Uani 1 1 d . U . . .
O3 O 0.2852(6) 0.6720(3) 0.5000 0.0403(15) Uani 1 2 d S TU P . .
O4 O 0.5000 0.8793(8) 0.2700(5) 0.049(3) Uani 0.5 2 d S TU P . .
O5 O 0.5000 1.0000 0.2968(4) 0.057(3) Uani 1 4 d S TU P . .
O6 O 0.6300(14) 1.0000 0.3792(4) 0.042(3) Uani 0.5 2 d S TU P . .
O7 O 0.5000 0.8159(8) 0.3404(5) 0.054(3) Uani 0.5 2 d S TU P . .
O8 O 0.6276(12) 0.8706(6) 0.4052(4) 0.065(3) Uani 0.5 1 d . U . . .
O9 O 0.5000 0.7007(10) 0.3329(8) 0.076(5) Uani 0.5 2 d S TU P . .
O10 O 0.6327(18) 0.7836(8) 0.5000 0.081(5) Uani 0.5 2 d S TU P . .
O11 O 0.5000 0.6604(10) 0.5730(6) 0.064(4) Uani 0.5 2 d S TU P . .
O12 O 0.5000 0.5914(6) 0.5000 0.086(4) Uani 1 4 d S TU P . .
N1 N 0.1135(4) 0.6353(2) 0.46442(16) 0.0301(11) Uani 1 1 d . U . . .
N2 N 0.1141(4) 0.6782(2) 0.39364(16) 0.0284(10) Uani 1 1 d . U . . .
N3 N 0.1139(5) 0.7513(2) 0.34451(19) 0.0335(12) Uani 1 1 d . U . . .
N4 N 0.1134(5) 0.8475(2) 0.30798(18) 0.0334(12) Uani 1 1 d . U . . .
N5 N 0.1153(4) 0.9451(2) 0.29012(16) 0.0272(10) Uani 1 1 d . U . . .
C1 C 0.1821(8) 0.6497(4) 0.5000 0.0299(16) Uani 1 2 d S TU P . .
C2 C 0.0000 0.6031(4) 0.4754(2) 0.0257(16) Uani 1 2 d S TU P . .
H2 H 0.0000 0.5618 0.4638 0.031 Uiso 1 2 calc RS T P . .
C3 C 0.1688(5) 0.6337(3) 0.42247(19) 0.0303(12) Uani 1 1 d . U . . .
H3A H 0.1577 0.5935 0.4104 0.036 Uiso 1 1 calc R . . . .
H3B H 0.2579 0.6412 0.4249 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1812(5) 0.7248(3) 0.3767(2) 0.0332(13) Uani 1 1 d . U . . .
C5 C 0.0000 0.6672(4) 0.3702(3) 0.0256(16) Uani 1 2 d S TU P . .
H5 H 0.0000 0.6268 0.3572 0.031 Uiso 1 2 calc RS T P . .
C6 C 0.0000 0.7179(4) 0.3356(3) 0.0300(17) Uani 1 2 d S TU P . .
H6 H 0.0000 0.7010 0.3067 0.036 Uiso 1 2 calc RS T P . .
C7 C 0.1736(6) 0.7885(3) 0.3123(2) 0.0380(15) Uani 1 1 d . U . . .
H7A H 0.1707 0.7676 0.2851 0.046 Uiso 1 1 calc R . . . .
H7B H 0.2608 0.7943 0.3198 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1815(5) 0.9000(3) 0.3087(2) 0.0309(12) Uani 1 1 d . U . . .
C9 C 0.0000 0.8544(4) 0.2833(3) 0.0307(17) Uani 1 2 d S TU P . .
H9 H 0.0000 0.8283 0.2579 0.037 Uiso 1 2 calc RS T P . .
C10 C 0.0000 0.9225(3) 0.2710(3) 0.0251(16) Uani 1 2 d S TU P . .
H10 H 0.0000 0.9280 0.2400 0.030 Uiso 1 2 calc RS T P . .
C11 C 0.1721(8) 1.0000 0.2743(3) 0.0285(16) Uani 1 2 d S TU P . .
H11A H 0.1675 1.0000 0.2434 0.034 Uiso 1 2 calc RS T P . .
H11B H 0.2599 1.0000 0.2822 0.034 Uiso 1 2 calc RS T P . .
Cl1 Cl 0.2634(4) 0.5000 0.5000 0.0680(13) Uani 1 4 d S TU P . .
Cl2 Cl 0.0000 0.5000 0.37802(17) 0.0699(13) Uani 1 4 d S TU P . .
Cl3 Cl 0.2541(3) 0.63747(13) 0.29115(8) 0.0779(8) Uani 1 1 d . 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
Gd1 Gd1 3.5460(19) 2_675 ?
Gd1 Gd2 3.7840(15) . ?
Gd1 O1 2.406(5) 12_655 ?
Gd1 O1 2.406(5) . ?
Gd1 O4 2.621(16) . ?
Gd1 O5 2.407(9) . ?
Gd1 O6 2.445(10) . ?
Gd1 O6 2.445(10) 2_675 ?
Gd1 O7 2.301(18) . ?
Gd1 O8 2.479(11) 12_655 ?
Gd1 O8 2.479(11) . ?
Gd2 Gd3 3.5221(12) . ?
Gd2 O2 2.343(5) 12_655 ?
Gd2 O2 2.343(5) . ?
Gd2 O7 2.128(17) . ?
Gd2 O8 2.765(14) . ?
Gd2 O8 2.766(14) 12_655 ?
Gd2 O9 2.42(2) . ?
Gd2 O11 2.43(2) 10_556 ?
Gd3 Gd2 3.5222(12) 10_556 ?
Gd3 O3 2.365(6) 3_656 ?
Gd3 O3 2.365(6) . ?
Gd3 O10 2.361(18) 3_656 ?
Gd3 O10 2.361(18) . ?
Gd3 O11 2.431(17) . ?
Gd3 O11 2.431(17) 10_556 ?
Gd3 O12 2.351(13) . ?
O1 C8 1.246(8) . ?
O2 C4 1.227(8) . ?
O3 C1 1.207(11) . ?
O5 Gd1 2.406(9) 2_675 ?
O6 Gd1 2.445(10) 2_675 ?
O11 Gd2 2.43(2) 10_556 ?
N1 C1 1.370(7) . ?
N1 C2 1.446(6) . ?
N1 C3 1.440(8) . ?
N2 C3 1.456(7) . ?
N2 C4 1.359(8) . ?
N2 C5 1.442(6) . ?
N3 C4 1.369(8) . ?
N3 C6 1.449(7) . ?
N3 C7 1.447(8) . ?
N4 C7 1.457(7) . ?
N4 C8 1.368(8) . ?
N4 C9 1.445(7) . ?
N5 C8 1.353(8) . ?
N5 C10 1.457(6) . ?
N5 C11 1.440(6) . ?
C1 N1 1.370(7) 10_556 ?
C2 N1 1.446(6) 12 ?
C2 C2 1.542(16) 10_556 ?
C5 N2 1.442(6) 12 ?
C5 C6 1.555(11) . ?
C6 N3 1.449(7) 12 ?
C9 N4 1.445(7) 12 ?
C9 C10 1.549(11) . ?
C10 N5 1.457(6) 12 ?
C11 N5 1.440(6) 11_575 ?

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
Gd1 Gd1 Gd2 156.55(2) 2_675 . ?
O1 Gd1 Gd1 97.55(11) 12_655 2_675 ?
O1 Gd1 Gd1 97.55(11) . 2_675 ?
O1 Gd1 Gd2 90.63(11) 12_655 . ?
O1 Gd1 Gd2 90.63(11) . . ?
O1 Gd1 O1 138.3(3) . 12_655 ?
O1 Gd1 O4 69.17(13) 12_655 . ?
O1 Gd1 O4 69.17(13) . . ?
O1 Gd1 O5 82.72(14) . . ?
O1 Gd1 O5 82.72(14) 12_655 . ?
O1 Gd1 O6 72.1(3) 12_655 . ?
O1 Gd1 O6 72.1(3) . 2_675 ?
O1 Gd1 O6 139.0(3) 12_655 2_675 ?
O1 Gd1 O6 139.0(3) . . ?
O1 Gd1 O8 70.4(3) 12_655 . ?
O1 Gd1 O8 133.8(3) . . ?
O1 Gd1 O8 70.4(3) . 12_655 ?
O1 Gd1 O8 133.8(3) 12_655 12_655 ?
O4 Gd1 Gd1 109.8(4) . 2_675 ?
O4 Gd1 Gd2 93.6(4) . . ?
O5 Gd1 Gd1 42.5(2) . 2_675 ?
O5 Gd1 Gd2 160.9(2) . . ?
O5 Gd1 O4 67.3(5) . . ?
O5 Gd1 O6 74.3(3) . 2_675 ?
O5 Gd1 O6 74.3(3) . . ?
O5 Gd1 O8 143.4(3) . 12_655 ?
O5 Gd1 O8 143.4(3) . . ?
O6 Gd1 Gd1 43.5(3) 2_675 2_675 ?
O6 Gd1 Gd1 43.5(3) . 2_675 ?
O6 Gd1 Gd2 120.7(3) 2_675 . ?
O6 Gd1 Gd2 120.7(3) . . ?
O6 Gd1 O4 127.7(4) . . ?
O6 Gd1 O4 127.7(4) 2_675 . ?
O6 Gd1 O6 69.2(6) . 2_675 ?
O6 Gd1 O8 74.1(4) . . ?
O6 Gd1 O8 110.5(5) . 12_655 ?
O6 Gd1 O8 110.5(5) 2_675 . ?
O6 Gd1 O8 74.1(4) 2_675 12_655 ?
O7 Gd1 Gd1 173.5(4) . 2_675 ?
O7 Gd1 Gd2 30.0(4) . . ?
O7 Gd1 O1 80.32(18) . 12_655 ?
O7 Gd1 O1 80.32(18) . . ?
O7 Gd1 O4 63.7(6) . . ?
O7 Gd1 O5 130.9(5) . . ?
O7 Gd1 O6 139.9(3) . . ?
O7 Gd1 O6 139.9(3) . 2_675 ?
O7 Gd1 O8 69.4(5) . . ?
O7 Gd1 O8 69.4(5) . 12_655 ?
O8 Gd1 Gd1 115.8(3) . 2_675 ?
O8 Gd1 Gd1 115.8(3) 12_655 2_675 ?
O8 Gd1 Gd2 46.9(3) . . ?
O8 Gd1 Gd2 46.9(3) 12_655 . ?
O8 Gd1 O4 121.5(4) . . ?
O8 Gd1 O4 121.5(4) 12_655 . ?
O8 Gd1 O8 66.7(6) . 12_655 ?
Gd3 Gd2 Gd1 137.10(4) . . ?
O2 Gd2 Gd1 98.20(13) 12_655 . ?
O2 Gd2 Gd1 98.20(13) . . ?
O2 Gd2 Gd3 91.90(14) 12_655 . ?
O2 Gd2 Gd3 91.90(14) . . ?
O2 Gd2 O2 151.3(3) 12_655 . ?
O2 Gd2 O8 73.6(3) 12_655 . ?
O2 Gd2 O8 132.3(3) . . ?
O2 Gd2 O8 132.3(3) 12_655 12_655 ?
O2 Gd2 O8 73.6(3) . 12_655 ?
O2 Gd2 O9 76.99(17) . . ?
O2 Gd2 O9 77.00(17) 12_655 . ?
O2 Gd2 O11 81.66(15) 12_655 10_556 ?
O2 Gd2 O11 81.66(15) . 10_556 ?
O7 Gd2 Gd1 32.7(5) . . ?
O7 Gd2 Gd3 169.8(5) . . ?
O7 Gd2 O2 90.62(18) . . ?
O7 Gd2 O2 90.62(18) . 12_655 ?
O7 Gd2 O8 66.2(5) . 12_655 ?
O7 Gd2 O8 66.2(5) . . ?
O7 Gd2 O9 67.9(8) . . ?
O7 Gd2 O11 146.6(6) . 10_556 ?
O8 Gd2 Gd1 40.9(2) . . ?
O8 Gd2 Gd1 40.9(2) 12_655 . ?
O8 Gd2 Gd3 105.1(2) . . ?
O8 Gd2 Gd3 105.1(2) 12_655 . ?
O8 Gd2 O8 59.0(6) . 12_655 ?
O9 Gd2 Gd1 100.6(6) . . ?
O9 Gd2 Gd3 122.3(6) . . ?
O9 Gd2 O8 124.2(6) . . ?
O9 Gd2 O8 124.2(6) . 12_655 ?
O9 Gd2 O11 78.7(7) . 10_556 ?
O11 Gd2 Gd1 179.3(4) 10_556 . ?
O11 Gd2 Gd3 43.6(4) 10_556 . ?
O11 Gd2 O8 139.6(4) 10_556 12_655 ?
O11 Gd2 O8 139.6(4) 10_556 . ?
Gd2 Gd3 Gd2 132.70(5) . 10_556 ?
O3 Gd3 Gd2 95.57(7) 3_656 10_556 ?
O3 Gd3 Gd2 95.57(7) 3_656 . ?
O3 Gd3 Gd2 95.57(7) . 10_556 ?
O3 Gd3 Gd2 95.57(7) . . ?
O3 Gd3 O3 152.0(4) . 3_656 ?
O3 Gd3 O11 85.26(14) . . ?
O3 Gd3 O11 85.27(13) 3_656 10_556 ?
O3 Gd3 O11 85.26(14) . 10_556 ?
O3 Gd3 O11 85.26(13) 3_656 . ?
O10 Gd3 Gd2 71.29(12) 3_656 . ?
O10 Gd3 Gd2 71.29(12) . 10_556 ?
O10 Gd3 Gd2 71.29(12) 3_656 10_556 ?
O10 Gd3 Gd2 71.29(12) . . ?
O10 Gd3 O3 67.1(5) 3_656 . ?
O10 Gd3 O3 140.9(5) . . ?
O10 Gd3 O3 67.1(5) . 3_656 ?
O10 Gd3 O3 140.9(5) 3_656 3_656 ?
O10 Gd3 O10 73.8(9) . 3_656 ?
O10 Gd3 O11 105.8(4) 3_656 . ?
O10 Gd3 O11 105.8(4) 3_656 10_556 ?
O10 Gd3 O11 105.8(4) . 10_556 ?
O10 Gd3 O11 105.8(4) . . ?
O11 Gd3 Gd2 43.6(5) 10_556 . ?
O11 Gd3 Gd2 176.3(5) . . ?
O11 Gd3 Gd2 176.3(5) 10_556 10_556 ?
O11 Gd3 Gd2 43.6(5) . 10_556 ?
O11 Gd3 O11 140.1(10) 10_556 . ?
O12 Gd3 Gd2 113.65(2) . 10_556 ?
O12 Gd3 Gd2 113.65(2) . . ?
O12 Gd3 O3 75.99(18) . 3_656 ?
O12 Gd3 O3 75.99(18) . . ?
O12 Gd3 O10 143.1(5) . . ?
O12 Gd3 O10 143.1(5) . 3_656 ?
O12 Gd3 O11 70.1(5) . 10_556 ?
O12 Gd3 O11 70.1(5) . . ?
C8 O1 Gd1 176.9(5) . . ?
C4 O2 Gd2 170.9(6) . . ?
C1 O3 Gd3 169.9(7) . . ?
Gd1 O5 Gd1 94.9(5) 2_675 . ?
Gd1 O6 Gd1 93.0(5) . 2_675 ?
Gd2 O7 Gd1 117.4(8) . . ?
Gd1 O8 Gd2 92.2(4) . . ?
Gd3 O11 Gd2 92.8(7) . 10_556 ?
C1 N1 C2 111.7(5) . . ?
C1 N1 C3 121.8(5) . . ?
C3 N1 C2 123.2(5) . . ?
C4 N2 C3 122.6(5) . . ?
C4 N2 C5 112.0(5) . . ?
C5 N2 C3 122.7(5) . . ?
C4 N3 C6 111.4(5) . . ?
C4 N3 C7 121.5(5) . . ?
C7 N3 C6 121.6(6) . . ?
C8 N4 C7 121.3(5) . . ?
C8 N4 C9 111.4(5) . . ?
C9 N4 C7 121.0(6) . . ?
C8 N5 C10 111.5(5) . . ?
C8 N5 C11 123.0(5) . . ?
C11 N5 C10 120.2(6) . . ?
O3 C1 N1 125.6(3) . . ?
O3 C1 N1 125.6(4) . 10_556 ?
N1 C1 N1 108.7(7) . 10_556 ?
N1 C2 N1 114.0(7) . 12 ?
N1 C2 C2 103.7(4) 12 10_556 ?
N1 C2 C2 103.7(4) . 10_556 ?
N1 C3 N2 112.6(5) . . ?
O2 C4 N2 125.8(6) . . ?
O2 C4 N3 124.8(6) . . ?
N2 C4 N3 109.4(5) . . ?
N2 C5 N2 115.3(7) 12 . ?
N2 C5 C6 103.4(4) . . ?
N2 C5 C6 103.4(4) 12 . ?
N3 C6 N3 114.2(8) . 12 ?
N3 C6 C5 103.4(5) 12 . ?
N3 C6 C5 103.4(5) . . ?
N3 C7 N4 112.0(5) . . ?
O1 C8 N4 125.2(6) . . ?
O1 C8 N5 125.0(6) . . ?
N5 C8 N4 109.7(5) . . ?
N4 C9 N4 113.9(7) . 12 ?
N4 C9 C10 103.6(5) . . ?
N4 C9 C10 103.6(5) 12 . ?
N5 C10 N5 115.4(7) 12 . ?
N5 C10 C9 103.3(4) 12 . ?
N5 C10 C9 103.3(4) . . ?
N5 C11 N5 114.2(7) . 11_575 ?

_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 0.259 0.000 0.145 181.0 48.9 ?
2 -0.379 0.000 0.500 667.4 147.6 ?
3 -0.540 0.000 0.855 181.0 49.5 ?
4 -0.623 0.500 0.000 667.4 147.6 ?
5 -0.945 0.500 0.355 181.0 49.5 ?
6 -0.654 0.500 0.645 181.0 48.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_immm_a              
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd3       3.74 eA-3  
RESPONSE: The one-circle goniometer setup on the MX2 beamline at the Australian
Synchrotron provides less data redundency for effective absorption corections 
leading the the alert.
;
_vrf_PLAT975_immm_a              
;
PROBLEM: Check Calcd Resid. Dens.  1.08A   From O10             2.51 eA-3  
RESPONSE: The one-circle goniometer setup on the MX2 beamline at the Australian
Synchrotron provides less data redundency for effective absorption corections 
leading the the alert.
;
_vrf_PLAT922_immm_a              
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0051 Check 
RESPONSE: The alert may arise from the solvent mask.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_c2byc_a
_database_code_depnum_ccdc_archive 'CCDC 2019625'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C120 H120 N80 O89 Y12), 10(Cl), 2(H2 O), 2.5(O)'
_chemical_formula_sum            'C60 H64 Cl10 N40 O49 Y6'
_chemical_formula_weight         3017.47
_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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 '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        C2/c
_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                   33.038(7)
_cell_length_b                   21.726(4)
_cell_length_c                   21.221(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.71(3)
_cell_angle_gamma                90
_cell_volume                     14427(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.141
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78211
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.141
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_radiation_wavelength     0.71085
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10102
_reflns_number_total             12084
_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_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.659
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12084
_refine_ls_number_restraints     903
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.1081
_refine_ls_restrained_S_all      1.095
_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)+(0.2000P)²+135.3690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3080
_refine_ls_wR_factor_ref         0.3187
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9W) = Uanis(O5W)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Y1(0.2) Y5(0.1) Y6(0.2) O1W(0.5) O2W(0.5) O3W(0.75) O5W(0.5)
 O6W(0.75) O7W(0.75) O8W(0.5) O9W(0.5) O10W(0.5) O11W(0.5) O13W(0.5) O14W(0.75)
 O21(0.75) O23W(0.5) O17W(0.5) O16W(0.5) O20W(0.5) O21W(0.5) O24W(0.25)
5.a Free rotating group:
 O19W(H19C,H19D)
5.b Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C22(H22), C23(H23),
 C27(H27), C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C01P(H01A,H01B), C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B),
 C14(H14A,H14B), C19(H19A,H19B), C20(H20A,H20B), C25(H25A,H25B), C26(H26A,H26B)
;
_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
Y1 Y 0.39632(13) 0.2591(2) 0.69767(18) 0.0450(9) Uani 0.2 1 d . U . . .
Y2 Y 0.5000 0.19560(4) 0.7500 0.0301(3) Uani 1 2 d S TU P . .
Y3 Y 0.65341(3) 0.41609(4) 0.82727(4) 0.0501(3) Uani 1 1 d . U . . .
Y4 Y 0.39651(2) 0.25970(3) 0.19847(3) 0.0356(2) Uani 1 1 d . U . . .
Y5 Y 0.5000 0.19652(18) 0.2500 0.0243(8) Uani 0.2 2 d S TU P A .
Y6 Y 0.65368(15) 0.4164(2) 0.32573(19) 0.0498(10) Uani 0.2 1 d . U . . .
O1 O 0.49904(15) 0.1658(2) 0.6461(2) 0.0302(10) Uani 1 1 d . U . . .
O1W O 0.3453(4) 0.3099(5) 0.6739(5) 0.038(2) Uani 0.5 1 d . U . . .
O2 O 0.60952(18) 0.2415(2) 0.6970(2) 0.0402(12) Uani 1 1 d . U . . .
O2W O 0.3410(4) 0.1779(7) 0.6706(5) 0.056(3) Uani 0.5 1 d . U . . .
O3 O 0.67764(16) 0.4046(2) 0.7352(2) 0.0325(10) Uani 1 1 d . U . . .
O3W O 0.4292(2) 0.1558(6) 0.7152(3) 0.068(2) Uani 0.75 1 d . U . . .
O4 O 0.67625(16) 0.5970(2) 0.7320(2) 0.0328(10) Uani 1 1 d . U . . .
O4W O 0.5000 0.0902(4) 0.7500 0.077(3) Uani 1 2 d S TU P . .
O5 O 0.38336(15) 0.2350(2) 0.2955(2) 0.0315(10) Uani 1 1 d . U . . .
O5W O 0.5022(6) 0.2789(6) 0.6849(6) 0.071(3) Uani 0.5 1 d . U . . .
O6 O 0.49945(15) 0.1767(2) 0.3596(2) 0.0316(10) Uani 1 1 d . U . . .
O6W O 0.7249(2) 0.3703(4) 0.8618(3) 0.0458(17) Uani 0.75 1 d . U . . .
O7 O 0.61565(16) 0.2353(2) 0.4112(2) 0.0331(11) Uani 1 1 d . U . . .
O7W O 0.7034(3) 0.4966(3) 0.8518(4) 0.0489(19) Uani 0.75 1 d . U . . .
O8 O 0.67541(15) 0.4037(2) 0.4444(2) 0.0313(10) Uani 1 1 d . U . . .
O8W O 0.6200(5) 0.4993(6) 0.7485(8) 0.062(3) Uani 0.5 1 d . U . . .
O9 O 0.67864(17) 0.5964(2) 0.4428(2) 0.0338(11) Uani 1 1 d . U . . .
O9W O 0.6209(7) 0.4976(5) 0.8722(7) 0.071(3) Uani 0.5 1 d . U . . .
O10 O 0.61141(18) 0.7590(2) 0.4137(2) 0.0379(12) Uani 1 1 d . U . . .
O10W O 0.5942(4) 0.3785(7) 0.8620(6) 0.061(3) Uani 0.5 1 d . U . . .
O11W O 0.5936(3) 0.3782(7) 0.7348(5) 0.059(3) Uani 0.5 1 d . U . . .
O12W O 0.3367(2) 0.1902(3) 0.1684(3) 0.0538(15) Uani 1 1 d . U . . .
O13W O 0.3374(3) 0.3233(4) 0.1647(6) 0.047(3) Uani 0.5 1 d . U . A .
O14W O 0.4221(4) 0.3353(6) 0.1470(5) 0.093(3) Uani 0.75 1 d . U . A .
O15W O 0.42571(19) 0.1588(3) 0.2127(3) 0.0473(13) Uani 1 1 d . U . . .
O18W O 0.5000 0.0949(3) 0.2500 0.0390(16) Uani 1 2 d S TU P . .
O21 O 0.4057(4) 0.3531(5) 0.2655(5) 0.084(3) Uani 0.75 1 d . U . A .
O23W O 0.7363(4) 0.3824(7) 0.3676(5) 0.051(3) Uani 0.5 1 d . U . . .
N1 N 0.46401(15) 0.1305(2) 0.5409(2) 0.0211(10) Uani 1 1 d . U . . .
N2 N 0.53465(15) 0.1308(2) 0.5761(2) 0.0198(10) Uani 1 1 d . U . . .
N3 N 0.60474(16) 0.1762(2) 0.6091(2) 0.0210(10) Uani 1 1 d . U . . .
N4 N 0.65472(18) 0.2497(2) 0.6338(2) 0.0266(11) Uani 1 1 d . U . . .
N5 N 0.69305(17) 0.3458(2) 0.6552(2) 0.0249(10) Uani 1 1 d . U . . .
N6 N 0.71013(17) 0.4451(2) 0.6630(2) 0.0234(10) Uani 1 1 d . U . . .
N7 N 0.70949(16) 0.5550(2) 0.6612(2) 0.0219(10) Uani 1 1 d . U . . .
N8 N 0.69407(17) 0.6555(2) 0.6535(2) 0.0237(10) Uani 1 1 d . U . . .
N9 N 0.34140(17) 0.2466(2) 0.3630(2) 0.0237(11) Uani 1 1 d . U . . .
N10 N 0.39161(15) 0.1739(2) 0.3873(2) 0.0192(10) Uani 1 1 d . U . . .
N11 N 0.46376(15) 0.1349(2) 0.4264(2) 0.0187(9) Uani 1 1 d . U . . .
N12 N 0.53458(15) 0.1351(2) 0.4622(2) 0.0191(9) Uani 1 1 d . U . . .
N13 N 0.60675(15) 0.1749(2) 0.4950(2) 0.0197(10) Uani 1 1 d . U . . .
N14 N 0.65698(17) 0.2474(2) 0.5212(2) 0.0251(11) Uani 1 1 d . U . . .
N15 N 0.69299(17) 0.3447(2) 0.5401(2) 0.0234(10) Uani 1 1 d . U . . .
N16 N 0.70947(16) 0.4451(2) 0.5483(2) 0.0219(10) Uani 1 1 d . U . . .
N17 N 0.71055(17) 0.5552(2) 0.5471(2) 0.0220(10) Uani 1 1 d . U . . .
N18 N 0.69420(17) 0.6546(2) 0.5384(2) 0.0254(11) Uani 1 1 d . U . . .
N19 N 0.65673(17) 0.7515(2) 0.5217(2) 0.0250(11) Uani 1 1 d . U . . .
N20 N 0.60669(15) 0.8243(2) 0.4967(2) 0.0203(10) Uani 1 1 d . U . . .
C1 C 0.37354(19) 0.2202(3) 0.3448(3) 0.0210(11) Uani 1 1 d . U . . .
C01P C 0.57851(18) 0.8694(3) 0.4544(3) 0.0223(12) Uani 1 1 d . U . . .
H01A H 0.5909 0.9100 0.4661 0.027 Uiso 1 1 calc R . . . .
H01B H 0.5767 0.8615 0.4086 0.027 Uiso 1 1 calc R . . . .
C2 C 0.42206(17) 0.1317(3) 0.3764(3) 0.0199(11) Uani 1 1 d . U . . .
H2A H 0.4251 0.1402 0.3332 0.024 Uiso 1 1 calc R . . . .
H2B H 0.4111 0.0902 0.3753 0.024 Uiso 1 1 calc R . . . .
C3 C 0.49916(18) 0.1520(3) 0.4110(3) 0.0211(11) Uani 1 1 d . U . . .
C4 C 0.47397(17) 0.1004(3) 0.4874(3) 0.0166(10) Uani 1 1 d . U . . .
H4 H 0.4624 0.0585 0.4800 0.020 Uiso 1 1 calc R . . . .
C5 C 0.52457(17) 0.1007(3) 0.5122(3) 0.0176(11) Uani 1 1 d . U . . .
H5 H 0.5363 0.0589 0.5162 0.021 Uiso 1 1 calc R . . . .
C6 C 0.49916(19) 0.1447(3) 0.5926(3) 0.0215(11) Uani 1 1 d . U . . .
C7 C 0.57711(18) 0.1312(3) 0.6235(3) 0.0217(12) Uani 1 1 d . U . . .
H7A H 0.5752 0.1393 0.6674 0.026 Uiso 1 1 calc R . . . .
H7B H 0.5897 0.0908 0.6244 0.026 Uiso 1 1 calc R . . . .
C8 C 0.57653(17) 0.1322(3) 0.4538(3) 0.0212(11) Uani 1 1 d . U . . .
H8A H 0.5877 0.0908 0.4640 0.025 Uiso 1 1 calc R . . . .
H8B H 0.5735 0.1404 0.4076 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6212(2) 0.2245(3) 0.6507(3) 0.0245(12) Uani 1 1 d . U . . .
C10 C 0.62943(17) 0.1638(3) 0.5651(3) 0.0185(11) Uani 1 1 d . U . . .
H10 H 0.6419 0.1225 0.5723 0.022 Uiso 1 1 calc R . . . .
C11 C 0.66445(19) 0.2141(3) 0.5828(3) 0.0218(11) Uani 1 1 d . U . . .
H11 H 0.6932 0.1964 0.5988 0.026 Uiso 1 1 calc R . . . .
C12 C 0.6249(2) 0.2206(3) 0.4703(3) 0.0234(12) Uani 1 1 d . U . . .
C13 C 0.6893(2) 0.2852(3) 0.5090(3) 0.0247(12) Uani 1 1 d . U . . .
H13A H 0.6827 0.2906 0.4613 0.030 Uiso 1 1 calc R . . . .
H13B H 0.7166 0.2642 0.5254 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6873(2) 0.2859(3) 0.6812(3) 0.0273(13) Uani 1 1 d . U . . .
H14A H 0.7141 0.2637 0.6934 0.033 Uiso 1 1 calc R . . . .
H14B H 0.6794 0.2914 0.7212 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6917(2) 0.3984(3) 0.6886(3) 0.0243(12) Uani 1 1 d . U . . .
C16 C 0.71776(19) 0.3525(3) 0.6103(3) 0.0207(11) Uani 1 1 d . U . . .
H16 H 0.7434 0.3265 0.6235 0.025 Uiso 1 1 calc R . . . .
C17 C 0.72902(19) 0.4213(3) 0.6155(3) 0.0202(11) Uani 1 1 d . U . . .
H17 H 0.7600 0.4276 0.6307 0.024 Uiso 1 1 calc R . . . .
C18 C 0.69080(19) 0.3975(3) 0.5053(3) 0.0218(11) Uani 1 1 d . U . . .
C19 C 0.7253(2) 0.4992(2) 0.5255(3) 0.0256(13) Uani 1 1 d . U . . .
H19A H 0.7163 0.4987 0.4773 0.031 Uiso 1 1 calc R . . . .
H19B H 0.7563 0.4986 0.5418 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7251(2) 0.5010(2) 0.6990(3) 0.0251(13) Uani 1 1 d . U . . .
H20A H 0.7164 0.5015 0.7386 0.030 Uiso 1 1 calc R . . . .
H20B H 0.7561 0.5014 0.7134 0.030 Uiso 1 1 calc R . . . .
C21 C 0.69158(19) 0.6027(3) 0.6863(3) 0.0235(11) Uani 1 1 d . U . . .
C22 C 0.72982(19) 0.5783(3) 0.6144(3) 0.0197(11) Uani 1 1 d . U . . .
H22 H 0.7608 0.5715 0.6304 0.024 Uiso 1 1 calc R . . . .
C23 C 0.71864(19) 0.6477(3) 0.6084(3) 0.0215(11) Uani 1 1 d . U . . .
H23 H 0.7444 0.6735 0.6211 0.026 Uiso 1 1 calc R . . . .
C24 C 0.6926(2) 0.6023(3) 0.5040(3) 0.0230(12) Uani 1 1 d . U . . .
C25 C 0.6888(2) 0.7143(3) 0.5073(3) 0.0269(13) Uani 1 1 d . U . . .
H25A H 0.6810 0.7090 0.4595 0.032 Uiso 1 1 calc R . . . .
H25B H 0.7159 0.7360 0.5221 0.032 Uiso 1 1 calc R . . . .
C26 C 0.6907(2) 0.7152(3) 0.6813(3) 0.0246(12) Uani 1 1 d . U . . .
H26A H 0.6840 0.7098 0.7223 0.030 Uiso 1 1 calc R . . . .
H26B H 0.7181 0.7359 0.6923 0.030 Uiso 1 1 calc R . . . .
C27 C 0.66625(18) 0.7870(3) 0.5826(3) 0.0208(11) Uani 1 1 d . U . . .
H27 H 0.6950 0.8049 0.5955 0.025 Uiso 1 1 calc R . . . .
C28 C 0.63091(17) 0.8372(3) 0.5653(3) 0.0179(11) Uani 1 1 d . U . . .
H28 H 0.6432 0.8786 0.5704 0.022 Uiso 1 1 calc R . . . .
C29 C 0.6232(2) 0.7765(3) 0.4714(3) 0.0246(12) Uani 1 1 d . U . . .
O17W O 0.4675(4) 0.2679(7) 0.1915(7) 0.066(3) Uani 0.5 1 d . U . A 1
O16W O 0.4662(4) 0.2666(6) 0.2736(6) 0.051(2) Uani 0.5 1 d . U . A 2
Cl1 Cl 0.79453(9) 0.62472(14) 0.52027(15) 0.0748(8) Uani 1 1 d . U . . .
Cl2 Cl 0.79294(7) 0.37023(12) 0.52479(11) 0.0567(6) Uani 1 1 d . U . . .
Cl3 Cl 0.50039(11) 0.00298(8) 0.36795(11) 0.0640(8) Uani 1 1 d . U . . .
Cl4 Cl 0.70562(8) 0.12699(12) 0.72749(12) 0.0617(6) Uani 1 1 d . U . . .
Cl5 Cl 0.79293(9) 0.37196(14) 0.76928(12) 0.0726(8) Uani 1 1 d . U . . .
O19W O 0.6134(2) 0.0009(2) 0.5572(3) 0.0440(14) Uani 1 1 d . U . . .
H19C H 0.6281 0.0014 0.5982 0.066 Uiso 1 1 d G . . . .
H19D H 0.6319 -0.0002 0.5370 0.066 Uiso 1 1 d G . . . .
O20W O 0.6525(4) 0.0035(7) 0.6949(6) 0.066(4) Uani 0.5 1 d . U . . .
O21W O 0.6525(4) 0.0059(7) 0.4588(7) 0.067(4) Uani 0.5 1 d . U . . .
O24W O 0.5000 0.4049(6) 0.7500 0.036(3) Uiso 0.5 2 d S TU P . .


_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
Y1 Y2 3.526(4) . ?
Y1 Y3 3.748(4) 2_656 ?
Y1 O1W 1.940(11) . ?
Y1 O2 2.336(6) 2_656 ?
Y1 O2W 2.473(12) . ?
Y1 O3W 2.471(13) . ?
Y1 O10 2.329(6) 5_666 ?
Y1 O11W 2.923(15) 2_656 ?
Y2 Y1 3.526(4) 2_656 ?
Y2 O1 2.288(4) 2_656 ?
Y2 O1 2.288(4) . ?
Y2 O3W 2.379(8) 2_656 ?
Y2 O3W 2.379(8) . ?
Y2 O4W 2.290(9) . ?
Y2 O5W 2.292(13) . ?
Y2 O5W 2.292(13) 2_656 ?
Y3 Y1 3.748(4) 2_656 ?
Y3 Y6 3.639(5) 6_566 ?
Y3 O1W 2.307(10) 2_656 ?
Y3 O3 2.350(5) . ?
Y3 O6W 2.448(7) . ?
Y3 O7W 2.346(7) . ?
Y3 O8W 2.469(14) . ?
Y3 O9 2.339(4) 6_566 ?
Y3 O9W 2.420(14) . ?
Y3 O10W 2.442(11) . ?
Y3 O11W 2.439(11) . ?
Y4 Y5 3.5174(19) . ?
Y4 Y6 3.750(4) 2_655 ?
Y4 O5 2.299(4) . ?
Y4 O7 2.293(4) 2_655 ?
Y4 O12W 2.406(6) . ?
Y4 O13W 2.310(9) . ?
Y4 O14W 2.281(10) . ?
Y4 O15W 2.375(6) . ?
Y4 O21 2.442(11) . ?
Y4 O17W 2.402(14) . ?
Y4 O16W 2.349(12) . ?
Y5 Y4 3.5175(19) 2_655 ?
Y5 O6 2.370(4) 2_655 ?
Y5 O6 2.370(4) . ?
Y5 O15W 2.465(6) 2_655 ?
Y5 O15W 2.465(6) . ?
Y5 O18W 2.208(8) . ?
Y5 O17W 2.061(15) . ?
Y5 O17W 2.061(15) 2_655 ?
Y5 O16W 2.042(13) . ?
Y5 O16W 2.042(13) 2_655 ?
Y6 Y3 3.639(5) 6_565 ?
Y6 Y4 3.750(4) 2_655 ?
Y6 O4 2.356(6) 6_565 ?
Y6 O7W 2.447(10) 6_565 ?
Y6 O8 2.403(6) . ?
Y6 O8W 2.472(16) 6_565 ?
Y6 O9W 2.514(15) 6_565 ?
Y6 O13W 2.044(11) 2_655 ?
Y6 O21 2.655(14) 2_655 ?
Y6 O23W 2.691(12) . ?
O1 C6 1.226(7) . ?
O1W Y3 2.307(10) 2_656 ?
O2 Y1 2.336(6) 2_656 ?
O2 C9 1.221(8) . ?
O3 C15 1.228(8) . ?
O4 Y6 2.356(6) 6_566 ?
O4 C21 1.235(8) . ?
O5 C1 1.234(8) . ?
O6 C3 1.218(7) . ?
O7 Y4 2.293(4) 2_655 ?
O7 C12 1.234(7) . ?
O7W Y6 2.448(10) 6_566 ?
O8 C18 1.236(7) . ?
O8W Y6 2.472(16) 6_566 ?
O9 Y3 2.339(4) 6_565 ?
O9 C24 1.236(7) . ?
O9W Y6 2.514(15) 6_566 ?
O10 Y1 2.329(6) 5_666 ?
O10 C29 1.221(8) . ?
O11W Y1 2.923(15) 2_656 ?
O13W Y6 2.044(11) 2_655 ?
O21 Y6 2.655(14) 2_655 ?
N1 C01P 1.439(7) 5_666 ?
N1 C4 1.438(7) . ?
N1 C6 1.352(7) . ?
N2 C5 1.445(7) . ?
N2 C6 1.360(8) . ?
N2 C7 1.440(7) . ?
N3 C7 1.436(7) . ?
N3 C9 1.368(8) . ?
N3 C10 1.448(8) . ?
N4 C9 1.383(8) . ?
N4 C11 1.448(8) . ?
N4 C14 1.447(7) . ?
N5 C14 1.451(8) . ?
N5 C15 1.352(8) . ?
N5 C16 1.446(8) . ?
N6 C15 1.381(8) . ?
N6 C17 1.442(8) . ?
N6 C20 1.434(8) . ?
N7 C20 1.422(8) . ?
N7 C21 1.381(8) . ?
N7 C22 1.457(8) . ?
N8 C21 1.358(8) . ?
N8 C23 1.451(8) . ?
N8 C26 1.445(8) . ?
N9 C1 1.367(8) . ?
N9 C26 1.435(7) 5_666 ?
N9 C27 1.455(7) 5_666 ?
N10 C1 1.355(7) . ?
N10 C2 1.433(7) . ?
N10 C28 1.450(7) 5_666 ?
N11 C2 1.446(7) . ?
N11 C3 1.364(7) . ?
N11 C4 1.439(7) . ?
N12 C3 1.369(7) . ?
N12 C5 1.420(7) . ?
N12 C8 1.455(7) . ?
N13 C8 1.436(7) . ?
N13 C10 1.454(7) . ?
N13 C12 1.349(8) . ?
N14 C11 1.445(7) . ?
N14 C12 1.377(7) . ?
N14 C13 1.435(8) . ?
N15 C13 1.440(8) . ?
N15 C16 1.462(7) . ?
N15 C18 1.352(8) . ?
N16 C17 1.457(7) . ?
N16 C18 1.386(8) . ?
N16 C19 1.432(8) . ?
N17 C19 1.438(8) . ?
N17 C22 1.453(7) . ?
N17 C24 1.374(8) . ?
N18 C23 1.454(7) . ?
N18 C24 1.344(8) . ?
N18 C25 1.439(8) . ?
N19 C25 1.441(8) . ?
N19 C27 1.450(7) . ?
N19 C29 1.380(8) . ?
N20 C01P 1.448(7) . ?
N20 C28 1.445(7) . ?
N20 C29 1.361(8) . ?
C01P N1 1.439(7) 5_666 ?
C4 C5 1.584(8) . ?
C10 C11 1.547(7) . ?
C16 C17 1.537(8) . ?
C22 C23 1.550(8) . ?
C26 N9 1.435(7) 5_666 ?
C27 N9 1.455(7) 5_666 ?
C27 C28 1.552(7) . ?
C28 N10 1.450(7) 5_666 ?

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
Y2 Y1 Y3 137.58(13) . 2_656 ?
O1W Y1 Y2 168.3(4) . . ?
O1W Y1 Y3 30.8(3) . 2_656 ?
O1W Y1 O2 90.6(3) . 2_656 ?
O1W Y1 O2W 80.2(5) . . ?
O1W Y1 O3W 149.2(4) . . ?
O1W Y1 O10 91.6(3) . 5_666 ?
O1W Y1 O11W 65.0(4) . 2_656 ?
O2 Y1 Y2 90.25(18) 2_656 . ?
O2 Y1 Y3 96.74(17) 2_656 2_656 ?
O2 Y1 O2W 79.8(3) 2_656 . ?
O2 Y1 O3W 82.7(2) 2_656 . ?
O2 Y1 O11W 73.0(3) 2_656 2_656 ?
O2W Y1 Y2 111.4(4) . . ?
O2W Y1 Y3 111.0(4) . 2_656 ?
O2W Y1 O11W 134.9(4) . 2_656 ?
O3W Y1 Y2 42.3(2) . . ?
O3W Y1 Y3 179.5(2) . 2_656 ?
O3W Y1 O2W 69.0(4) . . ?
O3W Y1 O11W 139.0(3) . 2_656 ?
O10 Y1 Y2 91.88(18) 5_666 . ?
O10 Y1 Y3 96.31(17) 5_666 2_656 ?
O10 Y1 O2 158.1(3) 5_666 2_656 ?
O10 Y1 O2W 79.1(3) 5_666 . ?
O10 Y1 O3W 84.2(2) 5_666 . ?
O10 Y1 O11W 127.2(3) 5_666 2_656 ?
O11W Y1 Y2 104.2(2) 2_656 . ?
O11W Y1 Y3 40.6(2) 2_656 2_656 ?
Y1 Y2 Y1 133.90(15) . 2_656 ?
O1 Y2 Y1 95.48(14) 2_656 2_656 ?
O1 Y2 Y1 97.24(14) . 2_656 ?
O1 Y2 Y1 95.48(13) . . ?
O1 Y2 Y1 97.24(14) 2_656 . ?
O1 Y2 O1 147.1(2) 2_656 . ?
O1 Y2 O3W 83.7(2) 2_656 2_656 ?
O1 Y2 O3W 84.5(2) 2_656 . ?
O1 Y2 O3W 83.7(2) . . ?
O1 Y2 O3W 84.5(2) . 2_656 ?
O1 Y2 O4W 73.56(12) 2_656 . ?
O1 Y2 O4W 73.56(12) . . ?
O1 Y2 O5W 68.7(3) . . ?
O1 Y2 O5W 144.2(3) 2_656 . ?
O1 Y2 O5W 68.7(3) 2_656 2_656 ?
O1 Y2 O5W 144.2(3) . 2_656 ?
O3W Y2 Y1 178.2(3) 2_656 . ?
O3W Y2 Y1 44.4(3) . . ?
O3W Y2 Y1 178.2(3) . 2_656 ?
O3W Y2 Y1 44.4(3) 2_656 2_656 ?
O3W Y2 O3W 137.3(6) . 2_656 ?
O4W Y2 Y1 113.05(7) . 2_656 ?
O4W Y2 Y1 113.05(7) . . ?
O4W Y2 O3W 68.7(3) . 2_656 ?
O4W Y2 O3W 68.7(3) . . ?
O4W Y2 O5W 142.2(3) . 2_656 ?
O4W Y2 O5W 142.2(3) . . ?
O5W Y2 Y1 70.5(5) . 2_656 ?
O5W Y2 Y1 73.5(5) . . ?
O5W Y2 Y1 70.5(5) 2_656 . ?
O5W Y2 Y1 73.5(5) 2_656 2_656 ?
O5W Y2 O3W 104.9(5) 2_656 . ?
O5W Y2 O3W 108.6(5) 2_656 2_656 ?
O5W Y2 O3W 104.9(5) . 2_656 ?
O5W Y2 O3W 108.6(5) . . ?
O5W Y2 O5W 75.7(6) 2_656 . ?
Y6 Y3 Y1 155.59(10) 6_566 2_656 ?
O1W Y3 Y1 25.5(3) 2_656 2_656 ?
O1W Y3 Y6 178.1(3) 2_656 6_566 ?
O1W Y3 O3 82.7(3) 2_656 . ?
O1W Y3 O6W 65.0(3) 2_656 . ?
O1W Y3 O7W 137.2(4) 2_656 . ?
O1W Y3 O8W 136.9(4) 2_656 . ?
O1W Y3 O9 83.9(3) 2_656 6_566 ?
O1W Y3 O9W 138.4(4) 2_656 . ?
O1W Y3 O10W 71.8(5) 2_656 . ?
O1W Y3 O11W 70.5(4) 2_656 . ?
O3 Y3 Y1 92.13(13) . 2_656 ?
O3 Y3 Y6 95.50(14) . 6_566 ?
O3 Y3 O6W 69.66(19) . . ?
O3 Y3 O8W 73.3(4) . . ?
O3 Y3 O9W 135.8(3) . . ?
O3 Y3 O10W 137.3(3) . . ?
O3 Y3 O11W 72.5(3) . . ?
O6W Y3 Y1 90.6(2) . 2_656 ?
O6W Y3 Y6 113.8(2) . 6_566 ?
O6W Y3 O8W 132.8(4) . . ?
O7W Y3 Y1 162.7(2) . 2_656 ?
O7W Y3 Y6 41.7(2) . 6_566 ?
O7W Y3 O3 82.0(2) . . ?
O7W Y3 O6W 72.2(3) . . ?
O7W Y3 O8W 74.6(4) . . ?
O7W Y3 O9W 74.7(5) . . ?
O7W Y3 O10W 139.2(4) . . ?
O7W Y3 O11W 139.6(4) . . ?
O8W Y3 Y1 119.3(4) . 2_656 ?
O8W Y3 Y6 42.6(4) . 6_566 ?
O9 Y3 Y1 92.01(13) 6_566 2_656 ?
O9 Y3 Y6 97.15(14) 6_566 6_566 ?
O9 Y3 O3 139.24(19) 6_566 . ?
O9 Y3 O6W 69.8(2) 6_566 . ?
O9 Y3 O7W 82.3(2) 6_566 . ?
O9 Y3 O8W 136.6(4) 6_566 . ?
O9 Y3 O9W 74.1(4) 6_566 . ?
O9 Y3 O10W 72.2(3) 6_566 . ?
O9 Y3 O11W 136.8(3) 6_566 . ?
O9W Y3 Y1 119.4(4) . 2_656 ?
O9W Y3 Y6 43.5(4) . 6_566 ?
O9W Y3 O6W 133.4(5) . . ?
O9W Y3 O8W 64.7(5) . . ?
O9W Y3 O10W 68.0(5) . . ?
O9W Y3 O11W 102.5(6) . . ?
O10W Y3 Y1 51.8(4) . 2_656 ?
O10W Y3 Y6 110.0(4) . 6_566 ?
O10W Y3 O6W 124.3(4) . . ?
O10W Y3 O8W 102.8(5) . . ?
O11W Y3 Y1 51.2(4) . 2_656 ?
O11W Y3 Y6 109.5(4) . 6_566 ?
O11W Y3 O6W 124.0(4) . . ?
O11W Y3 O8W 68.4(5) . . ?
O11W Y3 O10W 67.0(4) . . ?
Y5 Y4 Y6 137.73(10) . 2_655 ?
O5 Y4 Y5 94.27(12) . . ?
O5 Y4 Y6 97.62(13) . 2_655 ?
O5 Y4 O12W 73.49(19) . . ?
O5 Y4 O13W 92.0(3) . . ?
O5 Y4 O15W 81.74(17) . . ?
O5 Y4 O21 72.3(3) . . ?
O5 Y4 O17W 122.7(4) . . ?
O5 Y4 O16W 80.4(3) . . ?
O7 Y4 Y5 93.53(12) 2_655 . ?
O7 Y4 Y6 98.35(13) 2_655 2_655 ?
O7 Y4 O5 146.36(19) 2_655 . ?
O7 Y4 O12W 74.0(2) 2_655 . ?
O7 Y4 O13W 88.2(3) 2_655 . ?
O7 Y4 O15W 81.21(17) 2_655 . ?
O7 Y4 O21 137.1(3) 2_655 . ?
O7 Y4 O17W 79.1(4) 2_655 . ?
O7 Y4 O16W 121.2(3) 2_655 . ?
O12W Y4 Y5 118.15(18) . . ?
O12W Y4 Y6 104.12(18) . 2_655 ?
O12W Y4 O21 127.9(3) . . ?
O13W Y4 Y5 166.0(3) . . ?
O13W Y4 Y6 28.5(3) . 2_655 ?
O13W Y4 O12W 75.7(3) . . ?
O13W Y4 O15W 149.3(3) . . ?
O13W Y4 O21 67.5(4) . . ?
O13W Y4 O17W 132.9(5) . . ?
O13W Y4 O16W 136.0(4) . . ?
O14W Y4 Y5 87.5(4) . . ?
O14W Y4 Y6 59.7(4) . 2_655 ?
O14W Y4 O5 143.4(3) . . ?
O14W Y4 O7 69.6(3) . 2_655 ?
O14W Y4 O12W 136.5(3) . . ?
O14W Y4 O13W 80.0(5) . . ?
O14W Y4 O15W 121.9(4) . . ?
O14W Y4 O21 71.6(4) . . ?
O14W Y4 O17W 53.0(5) . . ?
O14W Y4 O16W 81.1(4) . . ?
O15W Y4 Y5 44.40(16) . . ?
O15W Y4 Y6 177.86(17) . 2_655 ?
O15W Y4 O12W 73.7(2) . . ?
O15W Y4 O21 136.4(3) . . ?
O15W Y4 O17W 73.3(4) . . ?
O21 Y4 Y5 102.5(3) . . ?
O21 Y4 Y6 44.9(3) . 2_655 ?
O17W Y4 Y5 34.7(4) . . ?
O17W Y4 Y6 108.7(4) . 2_655 ?
O17W Y4 O12W 140.0(4) . . ?
O17W Y4 O21 91.9(5) . . ?
O16W Y4 Y5 33.9(3) . . ?
O16W Y4 Y6 109.3(3) . 2_655 ?
O16W Y4 O12W 139.8(3) . . ?
O16W Y4 O15W 72.7(3) . . ?
O16W Y4 O21 68.9(4) . . ?
Y4 Y5 Y4 134.06(12) . 2_655 ?
O6 Y5 Y4 93.62(12) 2_655 2_655 ?
O6 Y5 Y4 94.49(12) 2_655 . ?
O6 Y5 Y4 93.62(12) . . ?
O6 Y5 Y4 94.49(12) . 2_655 ?
O6 Y5 O6 159.1(3) . 2_655 ?
O6 Y5 O15W 86.83(17) . 2_655 ?
O6 Y5 O15W 86.26(17) . . ?
O6 Y5 O15W 86.83(17) 2_655 . ?
O6 Y5 O15W 86.26(17) 2_655 2_655 ?
O15W Y5 Y4 42.39(14) . . ?
O15W Y5 Y4 176.5(2) . 2_655 ?
O15W Y5 Y4 42.39(14) 2_655 2_655 ?
O15W Y5 Y4 176.4(2) 2_655 . ?
O15W Y5 O15W 141.2(3) 2_655 . ?
O18W Y5 Y4 112.97(6) . 2_655 ?
O18W Y5 Y4 112.97(6) . . ?
O18W Y5 O6 79.56(16) . 2_655 ?
O18W Y5 O6 79.56(16) . . ?
O18W Y5 O15W 70.58(17) . 2_655 ?
O18W Y5 O15W 70.58(17) . . ?
O17W Y5 Y4 99.3(4) . 2_655 ?
O17W Y5 Y4 41.5(4) 2_655 2_655 ?
O17W Y5 Y4 41.5(4) . . ?
O17W Y5 Y4 99.3(4) 2_655 . ?
O17W Y5 O6 124.1(4) 2_655 2_655 ?
O17W Y5 O6 124.1(4) . . ?
O17W Y5 O6 73.3(4) 2_655 . ?
O17W Y5 O6 73.3(4) . 2_655 ?
O17W Y5 O15W 77.5(4) . . ?
O17W Y5 O15W 135.8(4) . 2_655 ?
O17W Y5 O15W 135.8(4) 2_655 . ?
O17W Y5 O15W 77.5(4) 2_655 2_655 ?
O17W Y5 O18W 138.8(4) . . ?
O17W Y5 O18W 138.8(4) 2_655 . ?
O17W Y5 O17W 82.3(8) 2_655 . ?
O16W Y5 Y4 39.9(3) 2_655 2_655 ?
O16W Y5 Y4 39.9(3) . . ?
O16W Y5 Y4 100.7(4) . 2_655 ?
O16W Y5 Y4 100.7(4) 2_655 . ?
O16W Y5 O6 73.6(3) 2_655 2_655 ?
O16W Y5 O6 73.6(3) . . ?
O16W Y5 O6 123.5(4) 2_655 . ?
O16W Y5 O6 123.5(4) . 2_655 ?
O16W Y5 O15W 76.2(4) 2_655 2_655 ?
O16W Y5 O15W 76.2(4) . . ?
O16W Y5 O15W 137.3(4) 2_655 . ?
O16W Y5 O15W 137.3(4) . 2_655 ?
O16W Y5 O18W 138.2(3) . . ?
O16W Y5 O18W 138.2(3) 2_655 . ?
O16W Y5 O16W 83.6(7) . 2_655 ?
Y3 Y6 Y4 155.10(14) 6_565 2_655 ?
O4 Y6 Y3 97.67(17) 6_565 6_565 ?
O4 Y6 Y4 91.02(17) 6_565 2_655 ?
O4 Y6 O7W 85.1(2) 6_565 6_565 ?
O4 Y6 O8 143.3(3) 6_565 . ?
O4 Y6 O8W 74.3(4) 6_565 6_565 ?
O4 Y6 O9W 135.7(4) 6_565 6_565 ?
O4 Y6 O21 71.3(3) 6_565 2_655 ?
O4 Y6 O23W 71.5(3) 6_565 . ?
O7W Y6 Y3 39.59(19) 6_565 6_565 ?
O7W Y6 Y4 165.3(3) 6_565 2_655 ?
O7W Y6 O8W 72.8(4) 6_565 6_565 ?
O7W Y6 O9W 71.3(5) 6_565 6_565 ?
O7W Y6 O21 148.2(3) 6_565 2_655 ?
O7W Y6 O23W 66.5(4) 6_565 . ?
O8 Y6 Y3 96.09(17) . 6_565 ?
O8 Y6 Y4 90.56(16) . 2_655 ?
O8 Y6 O7W 84.2(2) . 6_565 ?
O8 Y6 O8W 134.4(4) . 6_565 ?
O8 Y6 O9W 72.3(4) . 6_565 ?
O8 Y6 O21 127.4(3) . 2_655 ?
O8 Y6 O23W 72.0(3) . . ?
O8W Y6 Y3 42.5(3) 6_565 6_565 ?
O8W Y6 Y4 119.8(4) 6_565 2_655 ?
O8W Y6 O9W 63.3(5) 6_565 6_565 ?
O8W Y6 O21 80.2(4) 6_565 2_655 ?
O8W Y6 O23W 128.0(5) 6_565 . ?
O9W Y6 Y3 41.5(3) 6_565 6_565 ?
O9W Y6 Y4 120.1(4) 6_565 2_655 ?
O9W Y6 O21 111.1(6) 6_565 2_655 ?
O9W Y6 O23W 126.4(6) 6_565 . ?
O13W Y6 Y3 171.5(3) 2_655 6_565 ?
O13W Y6 Y4 32.7(3) 2_655 2_655 ?
O13W Y6 O4 83.5(4) 2_655 6_565 ?
O13W Y6 O7W 132.6(4) 2_655 6_565 ?
O13W Y6 O8 78.3(4) 2_655 . ?
O13W Y6 O8W 145.0(5) 2_655 6_565 ?
O13W Y6 O9W 139.7(5) 2_655 6_565 ?
O13W Y6 O21 67.0(4) 2_655 2_655 ?
O13W Y6 O23W 66.2(4) 2_655 . ?
O21 Y6 Y3 121.4(3) 2_655 6_565 ?
O21 Y6 Y4 40.5(2) 2_655 2_655 ?
O21 Y6 O23W 122.2(4) 2_655 . ?
O23W Y6 Y3 106.1(3) . 6_565 ?
O23W Y6 Y4 98.8(3) . 2_655 ?
C6 O1 Y2 174.4(4) . . ?
Y1 O1W Y3 123.7(5) . 2_656 ?
C9 O2 Y1 164.4(5) . 2_656 ?
C15 O3 Y3 177.8(5) . . ?
Y2 O3W Y1 93.3(4) . . ?
C21 O4 Y6 174.4(5) . 6_566 ?
C1 O5 Y4 175.5(5) . . ?
C3 O6 Y5 164.3(5) . . ?
C12 O7 Y4 175.6(5) . 2_655 ?
Y3 O7W Y6 98.7(4) . 6_566 ?
C18 O8 Y6 173.5(5) . . ?
Y3 O8W Y6 94.9(6) . 6_566 ?
C24 O9 Y3 178.8(5) . 6_565 ?
Y3 O9W Y6 95.1(6) . 6_566 ?
C29 O10 Y1 165.2(5) . 5_666 ?
Y3 O11W Y1 88.2(4) . 2_656 ?
Y6 O13W Y4 118.8(5) 2_655 . ?
Y4 O15W Y5 93.2(2) . . ?
Y4 O21 Y6 94.6(4) . 2_655 ?
C4 N1 C01P 122.0(5) . 5_666 ?
C6 N1 C01P 123.2(5) . 5_666 ?
C6 N1 C4 112.9(5) . . ?
C6 N2 C5 112.5(4) . . ?
C6 N2 C7 123.1(5) . . ?
C7 N2 C5 122.5(5) . . ?
C7 N3 C10 122.6(5) . . ?
C9 N3 C7 122.2(5) . . ?
C9 N3 C10 111.8(5) . . ?
C9 N4 C11 111.8(5) . . ?
C9 N4 C14 120.9(5) . . ?
C14 N4 C11 121.1(5) . . ?
C15 N5 C14 121.8(5) . . ?
C15 N5 C16 112.4(5) . . ?
C16 N5 C14 120.8(5) . . ?
C15 N6 C17 110.8(5) . . ?
C15 N6 C20 122.2(5) . . ?
C20 N6 C17 121.6(5) . . ?
C20 N7 C22 120.5(5) . . ?
C21 N7 C20 121.6(5) . . ?
C21 N7 C22 110.6(5) . . ?
C21 N8 C23 112.3(5) . . ?
C21 N8 C26 121.6(5) . . ?
C26 N8 C23 120.4(5) . . ?
C1 N9 C26 122.3(5) . 5_666 ?
C1 N9 C27 111.3(5) . 5_666 ?
C26 N9 C27 122.1(5) 5_666 5_666 ?
C1 N10 C2 123.3(5) . . ?
C1 N10 C28 111.7(5) . 5_666 ?
C2 N10 C28 123.3(5) . 5_666 ?
C3 N11 C2 121.6(4) . . ?
C3 N11 C4 112.8(4) . . ?
C4 N11 C2 121.9(5) . . ?
C3 N12 C5 113.0(4) . . ?
C3 N12 C8 121.3(5) . . ?
C5 N12 C8 121.9(5) . . ?
C8 N13 C10 123.0(5) . . ?
C12 N13 C8 123.1(5) . . ?
C12 N13 C10 111.9(4) . . ?
C12 N14 C11 111.4(5) . . ?
C12 N14 C13 122.0(5) . . ?
C13 N14 C11 121.9(5) . . ?
C13 N15 C16 120.5(5) . . ?
C18 N15 C13 122.0(5) . . ?
C18 N15 C16 111.9(5) . . ?
C18 N16 C17 110.1(5) . . ?
C18 N16 C19 121.6(5) . . ?
C19 N16 C17 121.7(5) . . ?
C19 N17 C22 121.2(5) . . ?
C24 N17 C19 122.3(5) . . ?
C24 N17 C22 110.9(5) . . ?
C24 N18 C23 112.3(5) . . ?
C24 N18 C25 122.4(5) . . ?
C25 N18 C23 120.5(5) . . ?
C25 N19 C27 121.6(5) . . ?
C29 N19 C25 121.3(5) . . ?
C29 N19 C27 111.7(5) . . ?
C28 N20 C01P 122.2(5) . . ?
C29 N20 C01P 122.1(5) . . ?
C29 N20 C28 112.4(5) . . ?
O5 C1 N9 124.8(5) . . ?
O5 C1 N10 125.3(5) . . ?
N10 C1 N9 109.8(5) . . ?
N1 C01P N20 113.9(5) 5_666 . ?
N10 C2 N11 113.8(5) . . ?
O6 C3 N11 126.1(5) . . ?
O6 C3 N12 125.5(5) . . ?
N11 C3 N12 108.4(5) . . ?
N1 C4 C5 102.7(4) . . ?
N11 C4 N1 115.2(5) . . ?
N11 C4 C5 102.4(4) . . ?
N2 C5 C4 102.4(4) . . ?
N12 C5 N2 115.1(5) . . ?
N12 C5 C4 103.2(4) . . ?
O1 C6 N1 125.4(5) . . ?
O1 C6 N2 125.4(5) . . ?
N1 C6 N2 109.2(5) . . ?
N3 C7 N2 113.5(5) . . ?
N13 C8 N12 113.6(5) . . ?
O2 C9 N3 126.1(6) . . ?
O2 C9 N4 125.1(6) . . ?
N3 C9 N4 108.7(5) . . ?
N3 C10 N13 114.6(5) . . ?
N3 C10 C11 104.1(4) . . ?
N13 C10 C11 103.4(4) . . ?
N4 C11 C10 103.4(5) . . ?
N14 C11 N4 113.2(5) . . ?
N14 C11 C10 103.6(4) . . ?
O7 C12 N13 126.2(5) . . ?
O7 C12 N14 124.4(5) . . ?
N13 C12 N14 109.3(5) . . ?
N14 C13 N15 112.9(5) . . ?
N4 C14 N5 112.4(5) . . ?
O3 C15 N5 126.9(6) . . ?
O3 C15 N6 124.3(6) . . ?
N5 C15 N6 108.8(5) . . ?
N5 C16 N15 114.2(5) . . ?
N5 C16 C17 103.0(5) . . ?
N15 C16 C17 103.2(4) . . ?
N6 C17 N16 113.7(5) . . ?
N6 C17 C16 104.4(5) . . ?
N16 C17 C16 104.7(4) . . ?
O8 C18 N15 126.6(5) . . ?
O8 C18 N16 123.6(5) . . ?
N15 C18 N16 109.8(5) . . ?
N16 C19 N17 112.9(6) . . ?
N7 C20 N6 113.5(5) . . ?
O4 C21 N7 124.2(6) . . ?
O4 C21 N8 126.4(6) . . ?
N8 C21 N7 109.4(5) . . ?
N7 C22 C23 104.1(4) . . ?
N17 C22 N7 113.5(5) . . ?
N17 C22 C23 103.8(4) . . ?
N8 C23 N18 114.7(5) . . ?
N8 C23 C22 103.2(5) . . ?
N18 C23 C22 102.9(5) . . ?
O9 C24 N17 124.0(6) . . ?
O9 C24 N18 126.4(5) . . ?
N18 C24 N17 109.6(5) . . ?
N18 C25 N19 113.5(5) . . ?
N9 C26 N8 112.9(5) 5_666 . ?
N9 C27 C28 103.3(4) 5_666 . ?
N19 C27 N9 113.3(5) . 5_666 ?
N19 C27 C28 103.4(4) . . ?
N10 C28 C27 103.6(4) 5_666 . ?
N20 C28 N10 115.1(5) . 5_666 ?
N20 C28 C27 103.5(4) . . ?
O10 C29 N19 124.8(6) . . ?
O10 C29 N20 126.5(6) . . ?
N20 C29 N19 108.7(5) . . ?
Y5 O17W Y4 103.8(6) . . ?
Y5 O16W Y4 106.3(5) . . ?

_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 0.000 -0.543 1289.2 403.4 ?
2 0.117 0.503 0.309 76.5 3.8 ?
3 0.117 0.497 0.809 76.5 2.5 ?
4 0.205 0.487 0.605 22.9 4.7 ?
5 0.205 0.513 0.105 22.9 4.7 ?
6 0.295 0.013 0.395 22.9 5.0 ?
7 0.295 -0.013 0.895 22.9 5.1 ?
8 0.383 0.003 0.191 76.5 3.8 ?
9 0.383 -0.003 0.691 76.5 2.6 ?
10 0.500 0.500 -0.565 1289.2 403.4 ?
11 0.617 0.003 0.309 76.5 3.8 ?
12 0.617 -0.003 0.809 76.5 2.5 ?
13 0.705 0.013 0.105 22.9 4.7 ?
14 0.705 0.987 0.605 22.9 4.7 ?
15 0.795 0.487 0.895 22.9 5.1 ?
16 0.795 0.513 0.395 22.9 5.0 ?
17 0.883 0.503 0.191 76.5 3.8 ?
18 0.883 0.497 0.691 76.5 2.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT975_c2byc_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From O14W            2.60 eA-3  
RESPONSE: The alert arises due to the water molecule disorder.
;
_vrf_PLAT029_c2byc_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.951 Why?  
RESPONSE: The one-circle goniometer setup at the Australian Synchrotron gives
low data completeness. 
;
_vrf_PLAT306_c2byc_a             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O18W Check 
RESPONSE: The alert arises as no hydrogen atoms could be added.
;
_vrf_PLAT430_c2byc_a             
;
PROBLEM: Short Inter D...A Contact  O2W      ..O3W      .       2.80 Ang.  
RESPONSE: The alert arises due to water molecule disorders.
;
_vrf_PLAT973_c2byc_a             
;
PROBLEM: Check Calcd Positive Resid. Density on        Y2       2.00 eA-3  
RESPONSE: The alert arises due to ineffective absorption correction.
;
# end Validation Reply Form
