# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Badjic_HX20220107
_database_code_depnum_ccdc_archive 'CCDC 2151948'
loop_
_audit_author_name
_audit_author_address
'Curtis Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H108 N12 O6, 2(C10 H14 N5 O13 P3), 5(H2 O)'
_chemical_formula_sum            'C110 H146 N22 O37 P6'
_chemical_formula_weight         2554.30
_chemical_absolute_configuration rmad
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   18.8037(15)
_cell_length_b                   22.504(2)
_cell_length_c                   27.891(2)
_cell_angle_alpha                86.620(3)
_cell_angle_beta                 77.207(2)
_cell_angle_gamma                75.033(2)
_cell_volume                     11118.7(16)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.273
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.0274
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.4088.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4038
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.0310
-1.00 -1.00 -1.00 0.0890
1.00 1.00 -1.00 0.0120
-1.00 -1.00 1.00 0.0650
-1.00 1.00 0.00 0.0700
1.00 -1.00 0.00 0.0320
-1.00 0.00 -1.00 0.0460
1.00 0.00 1.00 0.0050
-1.00 0.00 1.00 0.0740
1.00 0.00 -1.00 0.0250
0.00 -1.00 1.00 0.0550
0.00 1.00 -1.00 0.0460

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            708414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                58072
_reflns_number_total             90765
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.4-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 21366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.116(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4823
_refine_ls_number_reflns         90765
_refine_ls_number_restraints     4221
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.002
_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)+(0.1442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O12C-C3C
 1.4 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(O8E) = Uanis(O9F)
Uanis(O10F) = Uanis(O10E)
Uanis(P3E) = Uanis(P3F)
Uanis(O7F) = Uanis(O7E)
Uanis(O8F) = Uanis(O9E)
Uanis(C59") = Uanis(C59B)
Uanis(C54B) = Uanis(C54")
Uanis(C55") = Uanis(C55B)
Uanis(C53") = Uanis(C53B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H7"A)=Sof(H7"B)=Sof(H58A)=Sof(C53")=Sof(H53A)=Sof(H53B)=Sof(C54B)=
 Sof(C55B)=Sof(H55B)=Sof(C59B)=Sof(H59B)=1-FVAR(1)
 Sof(H7"C)=Sof(H7"D)=Sof(H58")=Sof(C54")=Sof(C55")=Sof(H55")=Sof(C59")=
 Sof(H59")=Sof(C53B)=Sof(H53C)=Sof(H53D)=FVAR(1)
 Sof(P3F)=Sof(O7F)=Sof(O8F)=Sof(O9F)=Sof(O10F)=Sof(H1FC)=Sof(H1FD)=1-FVAR(2)
 Sof(P3E)=Sof(O7E)=Sof(O8E)=Sof(O9E)=Sof(O10E)=Sof(H1FA)=Sof(H1FB)=FVAR(2)
 Fixed X: H6SA(-0.18533) H6SB(-0.16609) H9SA(-0.03681) H9SB(0.01608) H10G(-
 0.000431) H10H(0.07038) H11G(0.190701) H11H(0.1475)
 Fixed Y: H6SA(0.028101) H6SB(0.0038) H9SA(0.24524) H9SB(0.19235)
 H10G(0.32985) H10H(0.325041) H11G(0.378981) H11H(0.4229)
 Fixed Z: H6SA(-0.41098) H6SB(-0.36905) H9SA(-0.20946) H9SB(-0.221551) H10G(-
 0.202391) H10H(-0.2277) H11G(-0.11916) H11H(-0.14254)
6.a Free rotating group:
 O1S(H1SA,H1SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB), O4S(H4SA,H4SB), O5S(H5SA,
 H5SB), O7S(H7SA,H7SB), O8S(H8SA,H8SB), O12S(H12J,H12K), O13S(H13G,H13H),
 O14S(H14A,H14B), O15S(H15A,H15B)
6.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5), C2A(H2A), C3A(H3A), C4A(H4AB), C5A(H5AC),
 C2B(H2B), C3B(H3B), C4B(H4BA), C5B(H5BC), C2C(H2C), C3C(H3C), C4C(H4CA),
 C5C(H5C), C2D(H2D), C3D(H3D), C4D(H4DA), C5D(H5D), C2E(H2E), C3E(H3E),
 C4E(H4EA), C5E(H5E)
6.c Secondary CH2 refined with riding coordinates:
 N1X(H1XC,H1XD), N3X(H3XC,H3XD), N5X(H5XC,H5XD), N7(H7A,H7B), N9(H9A,H9B),
 N11(H11C,H11D), C7X(H7XC,H7XD), C8X(H8XC,H8XD), C16(H16C,H16D), C18(H18C,H18D),
  C20(H20C,H20D), C21(H21C,H21D), C29(H29C,H29D), C31(H31C,H31D), C33(H33C,
 H33D), C34(H34C,H34D), C42(H42C,H42D), C44(H44C,H44D), C52(H52C,H52D),
 C53(H53E,H53F), C61(H61C,H61D), C63(H63C,H63D), C65(H65C,H65D), C66(H66C,H66D),
  C74(H74C,H74D), C76(H76C,H76D), C78(H78C,H78D), C79(H79C,H79D), C87(H87C,
 H87D), C89(H89C,H89D), C1(H1A,H1B), C1G(H1GA,H1GB), N1X'(H1XE,H1XF), N3X'(H3XE,
 H3XF), N5X'(H5XE,H5XF), N7'(H7'A,H7'B), N9'(H9'A,H9'B), N11'(H11E,H11F),
 C7X'(H7XE,H7XF), C8X'(H8XE,H8XF), C16'(H16E,H16F), C18'(H18E,H18F), C20'(H20E,
 H20F), C21'(H21E,H21F), C29'(H29E,H29F), C31'(H31E,H31F), C33'(H33E,H33F),
 C34'(H34E,H34F), C42'(H42E,H42F), C44'(H44E,H44F), C52'(H52E,H52F), C53'(H53G,
 H53H), C61'(H61E,H61F), C63'(H63E,H63F), C65'(H65E,H65F), C66'(H66E,H66F),
 C74'(H74E,H74F), C76'(H76E,H76F), C78'(H78E,H78F), C79'(H79E,H79F), C87'(H87E,
 H87F), C89'(H89E,H89F), C1B(H1BB,H1BC), C1E(H1EA,H1EB), N1X"(H1XA,H1XB),
 N3X"(H3XA,H3XB), N5X"(H5XA,H5XB), N7"(H7"C,H7"D), N7"(H7"A,H7"B), N9"(H9"A,
 H9"B), N11"(H11A,H11B), C7X"(H7XA,H7XB), C8X"(H8XA,H8XB), C16"(H16A,H16B),
 C18"(H18A,H18B), C20"(H20A,H20B), C21"(H21A,H21B), C29"(H29A,H29B), C31"(H31A,
 H31B), C33"(H33A,H33B), C34"(H34A,H34B), C42"(H42A,H42B), C44"(H44A,H44B),
 C52"(H52A,H52B), C61"(H61A,H61B), C63"(H63A,H63B), C65"(H65A,H65B), C66"(H66A,
 H66B), C74"(H74A,H74B), C76"(H76A,H76B), C78"(H78A,H78B), C79"(H79A,H79B),
 C87"(H87A,H87B), C89"(H89A,H89B), C53"(H53A,H53B), C53B(H53C,H53D), C1D(H1DA,
 H1DB), C1F(H1FA,H1FB), C1F(H1FC,H1FD)
6.d Aromatic/amide H refined with riding coordinates:
 N2X(H2X), N4X(H4X), N6X(H6X), N8(H8), N10(H10), N12(H12), C1C(H1C), C11(H11),
 C12(H12B), C14(H14), C23(H23), C25(H25), C26(H26), C27(H27), C36(H36),
 C38(H38), C39(H39), C40(H40), C55(H55), C57(H57), C58(H58), C59(H59), C68(H68),
  C70(H70), C71(H71), C72(H72), C81(H81), C83(H83), C84(H84), C85(H85), N4(H4),
 C9(H9), C10(H10A), N4A(H4AA), C9A(H9AA), C10A(H10B), N2X'(H2X'), N4X'(H4X'),
 N6X'(H6X'), N8'(H8'), N10'(H10'), N12'(H12'), C12'(H12C), C13(H13), C13'(H13'),
  C14'(H14'), C23'(H23'), C25'(H25'), C26'(H26'), C27'(H27'), C36'(H36'),
 C38'(H38'), C39'(H39'), C40'(H40'), C55'(H55'), C57'(H57'), C58'(H58'),
 C59'(H59'), C68'(H68'), C70'(H70'), C71'(H71'), C72'(H72'), C81'(H81'),
 C83'(H83'), C84'(H84'), C85'(H85'), N4B(H4B), C9B(H9BA), C10B(H10C), N4C(H4C),
 C9C(H9C), C10C(H10D), N2X"(H2X"), N4X"(H4X"), N6X"(H6X"), N8"(H8"), N10"(H10"),
  N12"(H12"), C10X(H10X), C12"(H12A), C13"(H13"), C14"(H14"), C23"(H23"),
 C25"(H25"), C26"(H26"), C27"(H27"), C36"(H36"), C38"(H38"), C39"(H39"),
 C40"(H40"), C57"(H57"), C58"(H58"), C58"(H58A), C68"(H68"), C70"(H70"),
 C71"(H71"), C72"(H72"), C81"(H81"), C83"(H83"), C84"(H84"), C85"(H85"),
 C55"(H55"), C59"(H59"), C55B(H55B), C59B(H59B), N4D(H4D), C9D(H9D), C10D(H10F),
  N4E(H4E), C9E(H9E), C10E(H10E)
6.e Tetrahedral OH refined with riding coordinates:
 O1(H1)
6.f X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N5A(H5AA,H5AB), N5B(H5BA,H5BB), N5C(H5CA,H5CB), N5D(H5DA,H5DB),
 N5E(H5EA,H5EB)
6.g Idealised Me refined as rotating group:
 C19(H19D,H19E,H19F), C32(H32D,H32E,H32F), C45(H45D,H45E,H45F), C64(H64D,H64E,
 H64F), C77(H77D,H77E,H77F), C90(H90D,H90E,H90F), C19'(H19G,H19H,H19I),
 C32'(H32G,H32H,H32I), C45'(H45G,H45H,H45I), C64'(H64G,H64H,H64I), C77'(H77G,
 H77H,H77I), C90'(H90G,H90H,H90I), C19"(H19A,H19B,H19C), C32"(H32A,H32B,H32C),
 C45"(H45A,H45B,H45C), C64"(H64A,H64B,H64C), C77"(H77A,H77B,H77C), C90"(H90A,
 H90B,H90C)
6.h Idealised tetrahedral OH refined as rotating group:
 O12(H12D), O13(H13A), O1A(H1AA), O12A(H12F), O13A(H13B), O1B(H1BA),
 O12B(H12G), O13B(H13C), O1C(H1CA), O12C(H12H), O13C(H13D), O1D(H1D),
 O12D(H12I), O13D(H13F), O1E(H1E), O12E(H12E), O13E(H13E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1X O -0.3613(2) -0.20142(19) -0.35081(16) 0.0280(9) Uani 1 1 d . . . . .
O2X O -0.3581(3) -0.1808(2) -0.6531(2) 0.0475(13) Uani 1 1 d . . . . .
O3X O 0.1318(3) -0.3136(2) -0.60414(19) 0.0412(12) Uani 1 1 d . . . . .
O4X O -0.4747(3) -0.1183(2) -0.4533(2) 0.0439(12) Uani 1 1 d . . . . .
O5X O 0.0227(3) -0.2217(2) -0.68986(16) 0.0306(10) Uani 1 1 d . . . . .
O6X O 0.0160(3) -0.2313(2) -0.38546(19) 0.0416(11) Uani 1 1 d . . . . .
N1X N -0.2786(3) -0.5198(2) -0.39046(18) 0.0243(10) Uani 1 1 d . . . . .
H1XC H -0.232658 -0.512029 -0.393606 0.029 Uiso 1 1 calc R U . . .
H1XD H -0.297706 -0.523228 -0.357753 0.029 Uiso 1 1 calc R U . . .
N2X N -0.2524(3) -0.2587(2) -0.39546(19) 0.0279(11) Uani 1 1 d . . . . .
H2X H -0.223626 -0.296147 -0.401794 0.034 Uiso 1 1 calc R U . . .
N3X N -0.3482(3) -0.4961(2) -0.5945(2) 0.0359(12) Uani 1 1 d . . . . .
H3XC H -0.386035 -0.496013 -0.609945 0.043 Uiso 1 1 calc R U . . .
H3XD H -0.369537 -0.479408 -0.564121 0.043 Uiso 1 1 calc R U . . .
N4X N -0.3066(3) -0.2281(3) -0.5922(2) 0.0364(12) Uani 1 1 d . . . . .
H4X H -0.296291 -0.261903 -0.574792 0.044 Uiso 1 1 calc R U . . .
N5X N -0.0132(3) -0.5551(2) -0.56185(19) 0.0293(11) Uani 1 1 d . . . . .
H5XC H -0.050184 -0.522091 -0.567501 0.035 Uiso 1 1 calc R U . . .
H5XD H -0.000151 -0.548147 -0.533530 0.035 Uiso 1 1 calc R U . . .
N6X N 0.0150(3) -0.3229(2) -0.5686(2) 0.0291(11) Uani 1 1 d . . . . .
H6X H -0.016441 -0.346169 -0.557983 0.035 Uiso 1 1 calc R U . . .
N7 N -0.3457(3) 0.1279(2) -0.47904(19) 0.0278(11) Uani 1 1 d . . . . .
H7A H -0.357640 0.118041 -0.506928 0.033 Uiso 1 1 calc R U . . .
H7B H -0.308463 0.096201 -0.471761 0.033 Uiso 1 1 calc R U . . .
N8 N -0.3581(3) -0.1071(3) -0.4694(2) 0.0305(11) Uani 1 1 d . . . . .
H8 H -0.326760 -0.083369 -0.472276 0.037 Uiso 1 1 calc R U . . .
N9 N -0.0761(3) 0.0980(2) -0.65237(18) 0.0239(10) Uani 1 1 d . . . . .
H9A H -0.055861 0.101655 -0.684869 0.029 Uiso 1 1 calc R U . . .
H9B H -0.121187 0.088804 -0.649894 0.029 Uiso 1 1 calc R U . . .
N10 N -0.0888(3) -0.1659(2) -0.64557(18) 0.0257(10) Uani 1 1 d . . . . .
H10 H -0.118165 -0.128877 -0.638231 0.031 Uiso 1 1 calc R U . . .
N11 N -0.0445(3) 0.0793(2) -0.4270(2) 0.0321(11) Uani 1 1 d . . . . .
H11C H -0.021219 0.078934 -0.401646 0.039 Uiso 1 1 calc R U . . .
H11D H -0.088923 0.069176 -0.414773 0.039 Uiso 1 1 calc R U . . .
N12 N -0.0322(3) -0.1915(3) -0.4537(2) 0.0338(12) Uani 1 1 d . . . . .
H12 H -0.039641 -0.160674 -0.474426 0.041 Uiso 1 1 calc R U . . .
C1A C -0.3521(4) -0.3075(3) -0.3570(2) 0.0267(12) Uani 1 1 d . . . . .
C1C C -0.4433(4) -0.3560(3) -0.3071(3) 0.0320(14) Uani 1 1 d . . . . .
H1C H -0.484810 -0.354220 -0.280188 0.038 Uiso 1 1 calc R U . . .
C1X C -0.2364(4) -0.5818(3) -0.4689(2) 0.0260(11) Uani 1 1 d . . . . .
C2X C -0.2843(4) -0.5733(3) -0.5016(2) 0.0292(11) Uani 1 1 d . . . . .
C3X C -0.2524(4) -0.5723(3) -0.5539(2) 0.0297(11) Uani 1 1 d . . . . .
C4X C -0.1755(4) -0.5825(3) -0.5713(2) 0.0358(13) Uani 1 1 d . . . . .
C5X C -0.1270(4) -0.5950(3) -0.5374(2) 0.0284(11) Uani 1 1 d . . . . .
C6X C -0.1561(4) -0.5939(3) -0.4858(2) 0.0267(11) Uani 1 1 d . . . . .
C7X C -0.2675(4) -0.5793(3) -0.4134(2) 0.0257(11) Uani 1 1 d . . . . .
H7XC H -0.316388 -0.590397 -0.406676 0.031 Uiso 1 1 calc R U . . .
H7XD H -0.232515 -0.610818 -0.397660 0.031 Uiso 1 1 calc R U . . .
C8X C -0.3289(4) -0.4652(3) -0.4097(2) 0.0281(12) Uani 1 1 d . . . . .
H8XC H -0.373127 -0.477555 -0.415552 0.034 Uiso 1 1 calc R U . . .
H8XD H -0.301268 -0.453519 -0.441858 0.034 Uiso 1 1 calc R U . . .
C9X C -0.3567(4) -0.4094(3) -0.3769(2) 0.0278(12) Uani 1 1 d . . . . .
C11 C -0.3242(3) -0.3608(3) -0.3888(2) 0.0242(11) Uani 1 1 d . . . . .
H11 H -0.284703 -0.362231 -0.416978 0.029 Uiso 1 1 calc R U . . .
C12 C -0.4117(4) -0.3061(3) -0.3173(2) 0.0299(13) Uani 1 1 d . . . . .
H12B H -0.431113 -0.270676 -0.296962 0.036 Uiso 1 1 calc R U . . .
C14 C -0.4142(4) -0.4089(3) -0.3363(3) 0.0336(14) Uani 1 1 d . . . . .
H14 H -0.433728 -0.444061 -0.328306 0.040 Uiso 1 1 calc R U . . .
C15 C -0.3238(4) -0.2509(3) -0.3674(2) 0.0296(12) Uani 1 1 d . . . . .
C16 C -0.2229(4) -0.2061(3) -0.4151(2) 0.0292(12) Uani 1 1 d . . . . .
H16C H -0.180991 -0.204431 -0.399517 0.035 Uiso 1 1 calc R U . . .
H16D H -0.263094 -0.167703 -0.406596 0.035 Uiso 1 1 calc R U . . .
C17 C -0.1958(4) -0.2094(3) -0.4687(2) 0.0273(11) Uani 1 1 d . . . . .
C18 C -0.3682(4) -0.5696(3) -0.4842(2) 0.0330(13) Uani 1 1 d . . . . .
H18C H -0.395655 -0.548472 -0.509384 0.040 Uiso 1 1 calc R U . . .
H18D H -0.388291 -0.545475 -0.453451 0.040 Uiso 1 1 calc R U . . .
C19 C -0.3809(5) -0.6350(3) -0.4751(3) 0.0435(17) Uani 1 1 d . . . . .
H19D H -0.371737 -0.655575 -0.506658 0.065 Uiso 1 1 calc R U . . .
H19E H -0.432894 -0.632007 -0.457420 0.065 Uiso 1 1 calc R U . . .
H19F H -0.346054 -0.658685 -0.455369 0.065 Uiso 1 1 calc R U . . .
C20 C -0.3051(4) -0.5613(3) -0.5888(2) 0.0348(13) Uani 1 1 d . . . . .
H20C H -0.275484 -0.576684 -0.621578 0.042 Uiso 1 1 calc R U . . .
H20D H -0.341931 -0.586396 -0.577623 0.042 Uiso 1 1 calc R U . . .
C21 C -0.3016(4) -0.4580(3) -0.6222(2) 0.0335(13) Uani 1 1 d . . . . .
H21C H -0.273401 -0.478624 -0.653598 0.040 Uiso 1 1 calc R U . . .
H21D H -0.264502 -0.453531 -0.603291 0.040 Uiso 1 1 calc R U . . .
C22 C -0.3480(4) -0.3944(3) -0.6330(2) 0.0317(12) Uani 1 1 d . . . . .
C23 C -0.3275(4) -0.3411(3) -0.6213(3) 0.0383(15) Uani 1 1 d . . . . .
H23 H -0.287121 -0.345201 -0.605034 0.046 Uiso 1 1 calc R U . . .
C24 C -0.3665(4) -0.2839(3) -0.6338(2) 0.0313(12) Uani 1 1 d . . . . .
C25 C -0.4270(4) -0.2791(3) -0.6567(3) 0.0339(13) Uani 1 1 d . . . . .
H25 H -0.451162 -0.239616 -0.667362 0.041 Uiso 1 1 calc R U . . .
C26 C -0.4523(5) -0.3274(3) -0.6644(3) 0.0443(17) Uani 1 1 d . . . . .
H26 H -0.496753 -0.322001 -0.676812 0.053 Uiso 1 1 calc R U . . .
C27 C -0.4110(4) -0.3862(3) -0.6536(3) 0.0436(17) Uani 1 1 d . . . . .
H27 H -0.426308 -0.421287 -0.660542 0.052 Uiso 1 1 calc R U . . .
C28 C -0.3434(3) -0.2259(3) -0.6248(2) 0.0249(10) Uani 1 1 d . . . . .
C29 C -0.2802(4) -0.1745(3) -0.5826(2) 0.0314(12) Uani 1 1 d . . . . .
H29C H -0.323435 -0.142348 -0.565283 0.038 Uiso 1 1 calc R U . . .
H29D H -0.258312 -0.157124 -0.614125 0.038 Uiso 1 1 calc R U . . .
C30 C -0.2204(4) -0.1937(3) -0.5508(2) 0.0260(10) Uani 1 1 d . . . . .
C31 C -0.1391(4) -0.5857(3) -0.6259(2) 0.0378(15) Uani 1 1 d . . . . .
H31C H -0.173469 -0.556240 -0.643536 0.045 Uiso 1 1 calc R U . . .
H31D H -0.092115 -0.571883 -0.630555 0.045 Uiso 1 1 calc R U . . .
C32 C -0.1206(5) -0.6471(3) -0.6490(2) 0.0394(17) Uani 1 1 d . . . . .
H32D H -0.095924 -0.644637 -0.683678 0.059 Uiso 1 1 calc R U . . .
H32E H -0.167049 -0.660207 -0.646766 0.059 Uiso 1 1 calc R U . . .
H32F H -0.086681 -0.676873 -0.631942 0.059 Uiso 1 1 calc R U . . .
C33 C -0.0421(4) -0.6121(3) -0.5563(2) 0.0331(13) Uani 1 1 d . . . . .
H33C H -0.017766 -0.640833 -0.532931 0.040 Uiso 1 1 calc R U . . .
H33D H -0.029441 -0.633069 -0.588412 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0542(4) -0.5622(3) -0.6038(2) 0.0315(13) Uani 1 1 d . . . . .
H34C H 0.036711 -0.554664 -0.635108 0.038 Uiso 1 1 calc R U . . .
H34D H 0.085323 -0.605092 -0.604301 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1026(4) -0.5187(3) -0.6005(2) 0.0337(13) Uani 1 1 d . . . . .
C36 C 0.0701(4) -0.4550(3) -0.5951(2) 0.0296(12) Uani 1 1 d . . . . .
H36 H 0.017273 -0.439345 -0.591706 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1151(4) -0.4154(3) -0.5949(2) 0.0326(13) Uani 1 1 d . . . . .
C38 C 0.1939(4) -0.4402(3) -0.5998(3) 0.0404(15) Uani 1 1 d . . . . .
H38 H 0.225211 -0.413591 -0.598395 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2255(4) -0.5023(3) -0.6067(3) 0.0462(17) Uani 1 1 d . . . . .
H39 H 0.278294 -0.518609 -0.610421 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1791(4) -0.5404(3) -0.6080(2) 0.0346(13) Uani 1 1 d . . . . .
H40 H 0.200921 -0.582937 -0.614303 0.042 Uiso 1 1 calc R U . . .
C41 C 0.0884(4) -0.3477(3) -0.5897(2) 0.0291(12) Uani 1 1 d . . . . .
C42 C -0.0098(4) -0.2552(3) -0.5642(2) 0.0298(12) Uani 1 1 d . . . . .
H42C H 0.000019 -0.236531 -0.597297 0.036 Uiso 1 1 calc R U . . .
H42D H 0.019793 -0.241090 -0.543998 0.036 Uiso 1 1 calc R U . . .
C43 C -0.0921(4) -0.2342(3) -0.5412(2) 0.0295(11) Uani 1 1 d . . . . .
C44 C -0.1054(4) -0.6089(3) -0.4497(2) 0.0278(12) Uani 1 1 d . . . . .
H44C H -0.130053 -0.584919 -0.419165 0.033 Uiso 1 1 calc R U . . .
H44D H -0.057725 -0.597364 -0.463739 0.033 Uiso 1 1 calc R U . . .
C45 C -0.0885(4) -0.6776(3) -0.4375(2) 0.0300(13) Uani 1 1 d . . . . .
H45D H -0.056796 -0.700979 -0.466449 0.045 Uiso 1 1 calc R U . . .
H45E H -0.135886 -0.690172 -0.427939 0.045 Uiso 1 1 calc R U . . .
H45F H -0.062094 -0.685587 -0.410281 0.045 Uiso 1 1 calc R U . . .
C46 C -0.2334(4) 0.1727(3) -0.5053(2) 0.0277(11) Uani 1 1 d . . . . .
C47 C -0.2006(4) 0.1688(3) -0.5553(2) 0.0249(10) Uani 1 1 d . . . . .
C48 C -0.1246(4) 0.1583(3) -0.5712(2) 0.0265(11) Uani 1 1 d . . . . .
C49 C -0.0752(4) 0.1505(3) -0.5370(2) 0.0260(10) Uani 1 1 d . . . . .
C50 C -0.1089(4) 0.1522(3) -0.4867(2) 0.0290(11) Uani 1 1 d . . . . .
C51 C -0.1878(4) 0.1640(3) -0.4703(2) 0.0271(11) Uani 1 1 d . . . . .
C52 C -0.3168(4) 0.1874(3) -0.4881(2) 0.0268(12) Uani 1 1 d . . . . .
H52C H -0.340722 0.213154 -0.513023 0.032 Uiso 1 1 calc R U . . .
H52D H -0.331512 0.211255 -0.457183 0.032 Uiso 1 1 calc R U . . .
C53 C -0.4139(4) 0.1367(3) -0.4375(2) 0.0349(14) Uani 1 1 d . . . . .
H53E H -0.398187 0.137026 -0.405912 0.042 Uiso 1 1 calc R U . . .
H53F H -0.449052 0.176980 -0.441246 0.042 Uiso 1 1 calc R U . . .
C54 C -0.4542(4) 0.0866(3) -0.4361(2) 0.0317(12) Uani 1 1 d . . . . .
C55 C -0.4215(4) 0.0264(3) -0.4481(2) 0.0316(13) Uani 1 1 d . . . . .
H55 H -0.368279 0.013636 -0.458788 0.038 Uiso 1 1 calc R U . . .
C56 C -0.4638(4) -0.0173(3) -0.4454(3) 0.0340(13) Uani 1 1 d . . . . .
C57 C -0.5419(4) 0.0028(3) -0.4272(2) 0.0344(13) Uani 1 1 d . . . . .
H57 H -0.571989 -0.025806 -0.424042 0.041 Uiso 1 1 calc R U . . .
C58 C -0.5758(4) 0.0635(3) -0.4138(3) 0.0414(15) Uani 1 1 d . . . . .
H58 H -0.628701 0.075585 -0.401348 0.050 Uiso 1 1 calc R U . . .
C59 C -0.5353(4) 0.1056(3) -0.4181(2) 0.0348(13) Uani 1 1 d . . . . .
H59 H -0.559515 0.147329 -0.409488 0.042 Uiso 1 1 calc R U . . .
C60 C -0.4306(4) -0.0837(3) -0.4573(3) 0.0399(15) Uani 1 1 d . . . . .
C61 C -0.3294(4) -0.1733(3) -0.4781(3) 0.0345(13) Uani 1 1 d . . . . .
H61C H -0.356785 -0.185808 -0.500675 0.041 Uiso 1 1 calc R U . . .
H61D H -0.340453 -0.195181 -0.446531 0.041 Uiso 1 1 calc R U . . .
C62 C -0.2468(4) -0.1933(3) -0.4994(2) 0.0273(11) Uani 1 1 d . . . . .
C63 C -0.2528(4) 0.1842(3) -0.5922(2) 0.0292(12) Uani 1 1 d . . . . .
H63C H -0.299611 0.171039 -0.578368 0.035 Uiso 1 1 calc R U . . .
H63D H -0.227532 0.160988 -0.622975 0.035 Uiso 1 1 calc R U . . .
C64 C -0.2733(4) 0.2538(3) -0.6039(3) 0.0380(16) Uani 1 1 d . . . . .
H64D H -0.305212 0.261742 -0.628181 0.057 Uiso 1 1 calc R U . . .
H64E H -0.227057 0.267084 -0.617253 0.057 Uiso 1 1 calc R U . . .
H64F H -0.300533 0.276787 -0.573763 0.057 Uiso 1 1 calc R U . . .
C65 C -0.0893(4) 0.1592(3) -0.6269(2) 0.0280(12) Uani 1 1 d . . . . .
H65C H -0.122910 0.191593 -0.642953 0.034 Uiso 1 1 calc R U . . .
H65D H -0.040530 0.170229 -0.631280 0.034 Uiso 1 1 calc R U . . .
C66 C -0.0236(4) 0.0453(3) -0.6303(2) 0.0282(12) Uani 1 1 d . . . . .
H66C H 0.019746 0.059056 -0.624562 0.034 Uiso 1 1 calc R U . . .
H66D H -0.050941 0.032897 -0.598286 0.034 Uiso 1 1 calc R U . . .
C67 C 0.0046(4) -0.0093(3) -0.6652(2) 0.0281(12) Uani 1 1 d . . . . .
C68 C -0.0232(4) -0.0628(3) -0.6555(2) 0.0311(13) Uani 1 1 d . . . . .
H68 H -0.063922 -0.062743 -0.628355 0.037 Uiso 1 1 calc R U . . .
C69 C 0.0061(4) -0.1132(3) -0.6832(2) 0.0292(13) Uani 1 1 d . . . . .
C70 C 0.0670(4) -0.1144(3) -0.7231(3) 0.0411(17) Uani 1 1 d . . . . .
H70 H 0.089420 -0.150612 -0.742222 0.049 Uiso 1 1 calc R U . . .
C71 C 0.0935(4) -0.0636(3) -0.7340(3) 0.0431(18) Uani 1 1 d . . . . .
H71 H 0.133902 -0.064803 -0.761624 0.052 Uiso 1 1 calc R U . . .
C72 C 0.0644(4) -0.0101(3) -0.7068(3) 0.0415(17) Uani 1 1 d . . . . .
H72 H 0.083619 0.025056 -0.715628 0.050 Uiso 1 1 calc R U . . .
C73 C -0.0199(4) -0.1710(3) -0.6727(2) 0.0238(11) Uani 1 1 d . . . . .
C74 C -0.1185(4) -0.2195(3) -0.6272(2) 0.0318(13) Uani 1 1 d . . . . .
H74C H -0.078472 -0.257794 -0.636323 0.038 Uiso 1 1 calc R U . . .
H74D H -0.160837 -0.220269 -0.642576 0.038 Uiso 1 1 calc R U . . .
C75 C -0.1459(4) -0.2164(3) -0.5706(2) 0.0301(12) Uani 1 1 d . . . . .
C76 C 0.0064(4) 0.1509(3) -0.5548(2) 0.0264(12) Uani 1 1 d . . . . .
H76C H 0.026297 0.130136 -0.587102 0.032 Uiso 1 1 calc R U . . .
H76D H 0.036018 0.127945 -0.531312 0.032 Uiso 1 1 calc R U . . .
C77 C 0.0150(4) 0.2177(3) -0.5597(3) 0.0410(17) Uani 1 1 d . . . . .
H77D H -0.025077 0.243441 -0.574597 0.062 Uiso 1 1 calc R U . . .
H77E H 0.064154 0.218181 -0.580549 0.062 Uiso 1 1 calc R U . . .
H77F H 0.011246 0.233656 -0.527068 0.062 Uiso 1 1 calc R U . . .
C78 C -0.0610(4) 0.1453(3) -0.4493(2) 0.0314(12) Uani 1 1 d . . . . .
H78C H -0.086813 0.175273 -0.422468 0.038 Uiso 1 1 calc R U . . .
H78D H -0.012625 0.155004 -0.464938 0.038 Uiso 1 1 calc R U . . .
C79 C 0.0032(4) 0.0327(3) -0.4634(3) 0.0369(13) Uani 1 1 d . . . . .
H79C H 0.044971 0.048632 -0.483234 0.044 Uiso 1 1 calc R U . . .
H79D H -0.026958 0.024153 -0.485817 0.044 Uiso 1 1 calc R U . . .
C80 C 0.0351(4) -0.0260(3) -0.4376(2) 0.0328(12) Uani 1 1 d . . . . .
C81 C 0.0035(4) -0.0757(3) -0.4379(3) 0.0396(15) Uani 1 1 d . . . . .
H81 H -0.038301 -0.071094 -0.452972 0.047 Uiso 1 1 calc R U . . .
C82 C 0.0330(4) -0.1338(3) -0.4160(2) 0.0312(12) Uani 1 1 d . . . . .
C83 C 0.0939(4) -0.1376(3) -0.3923(3) 0.0355(14) Uani 1 1 d . . . . .
H83 H 0.116783 -0.175304 -0.378425 0.043 Uiso 1 1 calc R U . . .
C84 C 0.1193(4) -0.0851(3) -0.3897(3) 0.0372(14) Uani 1 1 d . . . . .
H84 H 0.156676 -0.087119 -0.371295 0.045 Uiso 1 1 calc R U . . .
C85 C 0.0925(4) -0.0295(4) -0.4130(3) 0.0407(15) Uani 1 1 d . . . . .
H85 H 0.112982 0.004690 -0.411879 0.049 Uiso 1 1 calc R U . . .
C86 C 0.0063(4) -0.1888(3) -0.4161(2) 0.0308(12) Uani 1 1 d . . . . .
C87 C -0.0601(4) -0.2460(3) -0.4580(3) 0.0330(12) Uani 1 1 d . . . . .
H87C H -0.083811 -0.258909 -0.425114 0.040 Uiso 1 1 calc R U . . .
H87D H -0.017708 -0.280538 -0.472722 0.040 Uiso 1 1 calc R U . . .
C88 C -0.1162(4) -0.2299(3) -0.4898(2) 0.0266(10) Uani 1 1 d . . . . .
C89 C -0.2236(4) 0.1651(3) -0.4158(2) 0.0299(13) Uani 1 1 d . . . . .
H89C H -0.187794 0.138164 -0.397691 0.036 Uiso 1 1 calc R U . . .
H89D H -0.269246 0.149214 -0.410540 0.036 Uiso 1 1 calc R U . . .
C90 C -0.2456(4) 0.2327(3) -0.3958(3) 0.0397(17) Uani 1 1 d . . . . .
H90D H -0.274392 0.260349 -0.417093 0.060 Uiso 1 1 calc R U . . .
H90E H -0.199671 0.245495 -0.395417 0.060 Uiso 1 1 calc R U . . .
H90F H -0.276262 0.234324 -0.362298 0.060 Uiso 1 1 calc R U . . .
P1 P -0.16488(11) -0.41664(10) -0.53070(7) 0.0404(4) Uani 1 1 d . . . . .
P2 P -0.12169(9) -0.43500(7) -0.43618(6) 0.0256(3) Uani 1 1 d . . . . .
P3 P 0.03873(10) -0.50531(8) -0.44531(7) 0.0326(4) Uani 1 1 d . . . . .
O1 O -0.1331(4) -0.3582(2) -0.5316(2) 0.0539(13) Uani 1 1 d . . . . .
H1 H -0.134905 -0.348468 -0.502638 0.081 Uiso 1 1 calc R U . . .
O2 O -0.2497(4) -0.4016(3) -0.5210(2) 0.0690(16) Uani 1 1 d . . . . .
O3 O -0.1259(3) -0.4533(2) -0.57554(17) 0.0389(11) Uani 1 1 d . . . . .
O4 O -0.1422(3) -0.4549(2) -0.48528(19) 0.0516(12) Uani 1 1 d . . . . .
O5 O -0.1444(3) -0.3675(2) -0.43284(18) 0.0399(11) Uani 1 1 d . . . . .
O6 O -0.1492(3) -0.4731(2) -0.39445(16) 0.0321(10) Uani 1 1 d . . . . .
O7 O -0.0343(3) -0.4519(2) -0.45272(19) 0.0467(11) Uani 1 1 d . . . . .
O8 O 0.0573(3) -0.5525(2) -0.48620(18) 0.0420(11) Uani 1 1 d . . . . .
O9 O 0.0287(2) -0.5264(2) -0.39455(16) 0.0298(9) Uani 1 1 d . . . . .
O10 O 0.1002(3) -0.4673(2) -0.45712(18) 0.0368(10) Uani 1 1 d . . . . .
O11 O 0.2151(3) -0.4017(2) -0.45276(19) 0.0414(10) Uani 1 1 d . . . . .
O12 O 0.1139(4) -0.3685(3) -0.3274(2) 0.0659(17) Uani 1 1 d . . . . .
H12D H 0.144871 -0.379803 -0.309056 0.099 Uiso 1 1 calc R U . . .
O13 O 0.2733(4) -0.3931(3) -0.3628(2) 0.0608(14) Uani 1 1 d . . . . .
H13A H 0.281919 -0.375975 -0.339544 0.091 Uiso 1 1 calc R U . . .
N1 N 0.2280(3) -0.3032(3) -0.4686(2) 0.0421(12) Uani 1 1 d . . . . .
N2 N 0.1679(3) -0.2345(3) -0.5175(2) 0.0431(12) Uani 1 1 d . . . . .
N3 N 0.3004(4) -0.2401(3) -0.4413(3) 0.0477(14) Uani 1 1 d . . . . .
N4 N 0.2746(3) -0.1391(3) -0.4753(3) 0.0484(13) Uani 1 1 d . . . . .
H4 H 0.284689 -0.102839 -0.476778 0.058 Uiso 1 1 calc R U . . .
N5 N 0.1840(4) -0.1030(3) -0.5243(3) 0.0636(19) Uani 1 1 d . . . . .
H5A H 0.192016 -0.066016 -0.525743 0.076 Uiso 1 1 calc R U . . .
H5B H 0.150634 -0.110445 -0.539254 0.076 Uiso 1 1 calc R U . . .
C1 C 0.0856(4) -0.4139(3) -0.4251(3) 0.0454(15) Uani 1 1 d . . . . .
H1A H 0.046466 -0.416931 -0.395465 0.055 Uiso 1 1 calc R U . . .
H1B H 0.067144 -0.375553 -0.442787 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1591(4) -0.4124(3) -0.4100(3) 0.0435(13) Uani 1 1 d . . . . .
H2 H 0.179441 -0.452614 -0.394463 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1531(5) -0.3603(4) -0.3760(3) 0.0502(14) Uani 1 1 d . . . . .
H3 H 0.121301 -0.322754 -0.389010 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2292(5) -0.3518(4) -0.3866(3) 0.0494(13) Uani 1 1 d . . . . .
H4A H 0.228168 -0.309260 -0.377287 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2546(4) -0.3598(3) -0.4421(3) 0.0427(12) Uani 1 1 d . . . . .
H5 H 0.310452 -0.376417 -0.452318 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2517(4) -0.2495(3) -0.4652(3) 0.0413(13) Uani 1 1 d . . . . .
C7 C 0.2138(4) -0.2089(4) -0.4978(3) 0.0479(15) Uani 1 1 d . . . . .
C8 C 0.2223(4) -0.1476(3) -0.4993(3) 0.0462(15) Uani 1 1 d . . . . .
C9 C 0.1794(4) -0.2899(3) -0.5000(3) 0.0447(15) Uani 1 1 d . . . . .
H9 H 0.155866 -0.319197 -0.508427 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3103(5) -0.1832(4) -0.4503(4) 0.0564(19) Uani 1 1 d . . . . .
H10A H 0.348108 -0.173757 -0.436653 0.068 Uiso 1 1 calc R U . . .
P1A P -0.19067(10) -0.00167(8) -0.51029(6) 0.0293(4) Uani 1 1 d . . . . .
P2A P -0.22748(9) 0.00675(8) -0.60644(6) 0.0276(4) Uani 1 1 d . . . . .
P3A P -0.38470(10) 0.07563(9) -0.60328(7) 0.0350(4) Uani 1 1 d . . . . .
O1A O -0.2159(3) -0.0647(2) -0.50610(17) 0.0319(10) Uani 1 1 d . . . . .
H1AA H -0.211034 -0.078163 -0.534409 0.048 Uiso 1 1 calc R U . . .
O2A O -0.2322(2) 0.0328(2) -0.46488(16) 0.0310(9) Uani 1 1 d . . . . .
O3A O -0.1077(2) -0.0127(2) -0.52596(17) 0.0321(10) Uani 1 1 d . . . . .
O4A O -0.2300(3) 0.0348(2) -0.55422(16) 0.0323(9) Uani 1 1 d . . . . .
O5A O -0.1946(2) -0.0603(2) -0.60456(16) 0.0301(9) Uani 1 1 d . . . . .
O6A O -0.1947(2) 0.0457(2) -0.64649(16) 0.0296(9) Uani 1 1 d . . . . .
O7A O -0.3166(3) 0.0165(2) -0.60510(19) 0.0386(10) Uani 1 1 d . . . . .
O8A O -0.3738(3) 0.1129(3) -0.64882(19) 0.0477(12) Uani 1 1 d . . . . .
O9A O -0.4026(3) 0.1073(3) -0.5563(2) 0.0502(12) Uani 1 1 d . . . . .
O10A O -0.4477(3) 0.0445(3) -0.6081(3) 0.0628(14) Uani 1 1 d . . . . .
O11A O -0.5300(3) -0.0809(3) -0.6054(2) 0.0544(13) Uani 1 1 d . . . . .
O12A O -0.6613(3) 0.0363(3) -0.5705(2) 0.0555(14) Uani 1 1 d . . . . .
H12F H -0.677897 0.072659 -0.560217 0.083 Uiso 1 1 calc R U . . .
O13A O -0.6695(3) -0.0420(3) -0.4936(2) 0.0547(14) Uani 1 1 d . . . . .
H13B H -0.704458 -0.017543 -0.504344 0.082 Uiso 1 1 calc R U . . .
N1A N -0.5759(4) -0.1563(3) -0.5606(3) 0.0538(13) Uani 1 1 d . . . . .
N2A N -0.5125(5) -0.2498(4) -0.5305(3) 0.0698(19) Uani 1 1 d . . . . .
N3A N -0.6539(4) -0.1957(3) -0.6024(2) 0.0506(13) Uani 1 1 d . . . . .
N4A N -0.6342(4) -0.3049(4) -0.5939(3) 0.0619(17) Uani 1 1 d . . . . .
H4AA H -0.645785 -0.338011 -0.601703 0.074 Uiso 1 1 calc R U . . .
N5A N -0.5535(5) -0.3665(4) -0.5473(3) 0.083(3) Uani 1 1 d . . . . .
H5AA H -0.565126 -0.399476 -0.555501 0.100 Uiso 1 1 calc R U . . .
H5AB H -0.521473 -0.369992 -0.527987 0.100 Uiso 1 1 calc R U . . .
C1G C -0.4530(4) -0.0160(4) -0.5927(3) 0.0485(17) Uani 1 1 d . . . . .
H1GA H -0.449842 -0.022702 -0.557790 0.058 Uiso 1 1 calc R U . . .
H1GB H -0.412222 -0.047302 -0.613015 0.058 Uiso 1 1 calc R U . . .
C2A C -0.5315(4) -0.0192(4) -0.6002(3) 0.0477(14) Uani 1 1 d . . . . .
H2A H -0.541770 0.003830 -0.630791 0.057 Uiso 1 1 calc R U . . .
C3A C -0.5923(4) 0.0097(4) -0.5563(3) 0.0503(14) Uani 1 1 d . . . . .
H3A H -0.576380 0.037994 -0.536897 0.060 Uiso 1 1 calc R U . . .
C4A C -0.6031(4) -0.0497(4) -0.5286(3) 0.0501(14) Uani 1 1 d . . . . .
H4AB H -0.560324 -0.065109 -0.511529 0.060 Uiso 1 1 calc R U . . .
C5A C -0.5925(4) -0.0954(4) -0.5717(3) 0.0491(13) Uani 1 1 d . . . . .
H5AC H -0.638009 -0.084478 -0.586579 0.059 Uiso 1 1 calc R U . . .
C6A C -0.6031(4) -0.2021(4) -0.5758(3) 0.0506(15) Uani 1 1 d . . . . .
C7A C -0.5680(5) -0.2572(4) -0.5555(3) 0.0587(18) Uani 1 1 d . . . . .
C8A C -0.5854(5) -0.3101(4) -0.5645(3) 0.0571(17) Uani 1 1 d . . . . .
C9A C -0.5242(5) -0.1873(4) -0.5316(4) 0.063(2) Uani 1 1 d . . . . .
H9AA H -0.499766 -0.166243 -0.514446 0.076 Uiso 1 1 calc R U . . .
C10A C -0.6651(5) -0.2513(4) -0.6113(3) 0.0561(17) Uani 1 1 d . . . . .
H10B H -0.698743 -0.251148 -0.632277 0.067 Uiso 1 1 calc R U . . .
O1X' O -0.3691(2) 0.13541(19) -0.02023(15) 0.0268(9) Uani 1 1 d . . . . .
O2X' O -0.3596(3) 0.1520(2) -0.32298(16) 0.0318(10) Uani 1 1 d . . . . .
O3X' O 0.1304(2) 0.0270(2) -0.26939(17) 0.0352(11) Uani 1 1 d . . . . .
O4X' O -0.4768(3) 0.2261(2) -0.12132(18) 0.0372(11) Uani 1 1 d . . . . .
O5X' O 0.0227(2) 0.1117(2) -0.35691(16) 0.0306(9) Uani 1 1 d . . . . .
O6X' O 0.0153(2) 0.0914(2) -0.05389(17) 0.0315(10) Uani 1 1 d . . . . .
N1X' N -0.2771(3) -0.1822(2) -0.0571(2) 0.0331(11) Uani 1 1 d . . . . .
H1XE H -0.232892 -0.171459 -0.060132 0.040 Uiso 1 1 calc R U . . .
H1XF H -0.295361 -0.187149 -0.024506 0.040 Uiso 1 1 calc R U . . .
N2X' N -0.2607(3) 0.0783(2) -0.06349(19) 0.0272(11) Uani 1 1 d . . . . .
H2X' H -0.231298 0.040983 -0.069287 0.033 Uiso 1 1 calc R U . . .
N3X' N -0.3403(3) -0.1634(3) -0.2601(2) 0.0372(12) Uani 1 1 d . . . . .
H3XE H -0.377961 -0.164967 -0.275179 0.045 Uiso 1 1 calc R U . . .
H3XF H -0.361812 -0.147879 -0.229348 0.045 Uiso 1 1 calc R U . . .
N4X' N -0.3098(3) 0.1105(2) -0.26031(19) 0.0263(10) Uani 1 1 d . . . . .
H4X' H -0.301847 0.078374 -0.240852 0.032 Uiso 1 1 calc R U . . .
N5X' N -0.0023(3) -0.2194(2) -0.22823(19) 0.0253(10) Uani 1 1 d . . . . .
H5XE H 0.010061 -0.210960 -0.200054 0.030 Uiso 1 1 calc R U . . .
H5XF H -0.039433 -0.187089 -0.234716 0.030 Uiso 1 1 calc R U . . .
N6X' N 0.0139(3) 0.0133(2) -0.2376(2) 0.0298(12) Uani 1 1 d . . . . .
H6X' H -0.016710 -0.011035 -0.229077 0.036 Uiso 1 1 calc R U . . .
N7' N -0.3369(3) 0.4668(2) -0.14584(19) 0.0251(10) Uani 1 1 d . . . . .
H7'A H -0.352138 0.460045 -0.173368 0.030 Uiso 1 1 calc R U . . .
H7'B H -0.299912 0.433341 -0.140978 0.030 Uiso 1 1 calc R U . . .
N8' N -0.3580(3) 0.2324(2) -0.13796(18) 0.0256(10) Uani 1 1 d . . . . .
H8' H -0.324538 0.254099 -0.140526 0.031 Uiso 1 1 calc R U . . .
N9' N -0.0709(3) 0.4321(2) -0.32201(18) 0.0241(10) Uani 1 1 d . . . . .
H9'A H -0.116713 0.424194 -0.319357 0.029 Uiso 1 1 calc R U . . .
H9'B H -0.050752 0.435832 -0.354523 0.029 Uiso 1 1 calc R U . . .
N10' N -0.0882(3) 0.1692(2) -0.31324(18) 0.0238(10) Uani 1 1 d . . . . .
H10' H -0.117517 0.206183 -0.305597 0.029 Uiso 1 1 calc R U . . .
N11' N -0.0026(3) 0.4037(3) -0.1161(2) 0.0379(12) Uani 1 1 d . . . . .
H11E H 0.013832 0.387428 -0.146922 0.045 Uiso 1 1 calc R U . . .
H11F H 0.038670 0.401086 -0.103371 0.045 Uiso 1 1 calc R U . . .
N12' N -0.0403(3) 0.1381(2) -0.11550(19) 0.0280(11) Uani 1 1 d . . . . .
H12' H -0.050568 0.171451 -0.133461 0.034 Uiso 1 1 calc R U . . .
C1X' C -0.2296(4) -0.2448(3) -0.1349(2) 0.0284(11) Uani 1 1 d . . . . .
C2X' C -0.2731(4) -0.2388(3) -0.1692(2) 0.0312(12) Uani 1 1 d . . . . .
C3X' C -0.2420(4) -0.2363(3) -0.2203(2) 0.0298(11) Uani 1 1 d . . . . .
C4X' C -0.1626(4) -0.2470(3) -0.2375(2) 0.0311(12) Uani 1 1 d . . . . .
C5X' C -0.1165(3) -0.2596(3) -0.2020(2) 0.0250(11) Uani 1 1 d . . . . .
C6X' C -0.1475(4) -0.2575(3) -0.1516(2) 0.0267(11) Uani 1 1 d . . . . .
C7X' C -0.2606(4) -0.2424(3) -0.0815(2) 0.0325(13) Uani 1 1 d . . . . .
H7XE H -0.224396 -0.272429 -0.065476 0.039 Uiso 1 1 calc R U . . .
H7XF H -0.307717 -0.256137 -0.075186 0.039 Uiso 1 1 calc R U . . .
C8X' C -0.3309(4) -0.1303(3) -0.0753(3) 0.0330(13) Uani 1 1 d . . . . .
H8XE H -0.374044 -0.145341 -0.079833 0.040 Uiso 1 1 calc R U . . .
H8XF H -0.305768 -0.118166 -0.108032 0.040 Uiso 1 1 calc R U . . .
C9X' C -0.3616(4) -0.0737(3) -0.0436(3) 0.0312(13) Uani 1 1 d . . . . .
C11' C -0.3586(3) 0.0278(3) -0.0260(2) 0.0259(11) Uani 1 1 d . . . . .
C12' C -0.4183(4) 0.0308(3) 0.0149(2) 0.0315(13) Uani 1 1 d . . . . .
H12C H -0.438157 0.066488 0.034901 0.038 Uiso 1 1 calc R U . . .
C13 C -0.3299(4) -0.0256(3) -0.0561(2) 0.0263(11) Uani 1 1 d . . . . .
H13 H -0.289926 -0.027520 -0.084056 0.032 Uiso 1 1 calc R U . . .
C13' C -0.4477(4) -0.0216(3) 0.0252(3) 0.0379(16) Uani 1 1 d . . . . .
H13' H -0.488352 -0.021097 0.052499 0.046 Uiso 1 1 calc R U . . .
C14' C -0.4185(4) -0.0724(3) -0.0034(3) 0.0351(15) Uani 1 1 d . . . . .
H14' H -0.437883 -0.107564 0.004708 0.042 Uiso 1 1 calc R U . . .
C15' C -0.3303(4) 0.0856(3) -0.0370(2) 0.0283(12) Uani 1 1 d . . . . .
C16' C -0.2322(4) 0.1308(3) -0.0830(2) 0.0253(11) Uani 1 1 d . . . . .
H16E H -0.191738 0.133795 -0.066480 0.030 Uiso 1 1 calc R U . . .
H16F H -0.273290 0.168813 -0.075533 0.030 Uiso 1 1 calc R U . . .
C17' C -0.2026(3) 0.1269(3) -0.1358(2) 0.0224(10) Uani 1 1 d . . . . .
C18' C -0.3568(4) -0.2366(3) -0.1512(3) 0.0332(13) Uani 1 1 d . . . . .
H18E H -0.385638 -0.214917 -0.175488 0.040 Uiso 1 1 calc R U . . .
H18F H -0.376846 -0.214244 -0.119557 0.040 Uiso 1 1 calc R U . . .
C19' C -0.3646(5) -0.3030(4) -0.1444(3) 0.0472(19) Uani 1 1 d . . . . .
H19G H -0.342290 -0.325361 -0.175474 0.071 Uiso 1 1 calc R U . . .
H19H H -0.418107 -0.302654 -0.134700 0.071 Uiso 1 1 calc R U . . .
H19I H -0.338508 -0.323297 -0.118854 0.071 Uiso 1 1 calc R U . . .
C20' C -0.2929(4) -0.2266(3) -0.2560(3) 0.0339(12) Uani 1 1 d . . . . .
H20E H -0.261319 -0.239242 -0.288980 0.041 Uiso 1 1 calc R U . . .
H20F H -0.326643 -0.254555 -0.246805 0.041 Uiso 1 1 calc R U . . .
C21' C -0.2966(4) -0.1218(3) -0.2880(3) 0.0340(13) Uani 1 1 d . . . . .
H21E H -0.269227 -0.140513 -0.320327 0.041 Uiso 1 1 calc R U . . .
H21F H -0.258764 -0.116794 -0.269932 0.041 Uiso 1 1 calc R U . . .
C22' C -0.3469(4) -0.0594(3) -0.2959(3) 0.0330(13) Uani 1 1 d . . . . .
C23' C -0.3277(4) -0.0052(3) -0.2883(3) 0.0362(14) Uani 1 1 d . . . . .
H23' H -0.284238 -0.007435 -0.275480 0.043 Uiso 1 1 calc R U . . .
C24' C -0.3705(4) 0.0511(3) -0.2990(2) 0.0299(12) Uani 1 1 d . . . . .
C25' C -0.4343(4) 0.0543(3) -0.3158(2) 0.0311(12) Uani 1 1 d . . . . .
H25' H -0.461993 0.093667 -0.324380 0.037 Uiso 1 1 calc R U . . .
C26' C -0.4610(4) 0.0045(3) -0.3211(3) 0.0371(15) Uani 1 1 d . . . . .
H26' H -0.508438 0.008867 -0.329438 0.045 Uiso 1 1 calc R U . . .
C27' C -0.4137(4) -0.0542(3) -0.3136(3) 0.0471(19) Uani 1 1 d . . . . .
H27' H -0.426939 -0.090337 -0.320369 0.057 Uiso 1 1 calc R U . . .
C28' C -0.3467(3) 0.1096(3) -0.2943(2) 0.0250(11) Uani 1 1 d . . . . .
C29' C -0.2808(4) 0.1631(3) -0.2530(2) 0.0249(11) Uani 1 1 d . . . . .
H29E H -0.322719 0.197369 -0.237357 0.030 Uiso 1 1 calc R U . . .
H29F H -0.256373 0.177635 -0.285142 0.030 Uiso 1 1 calc R U . . .
C30' C -0.2231(3) 0.1428(3) -0.2199(2) 0.0234(10) Uani 1 1 d . . . . .
C31' C -0.1276(4) -0.2494(3) -0.2912(2) 0.0309(13) Uani 1 1 d . . . . .
H31E H -0.162137 -0.219756 -0.308569 0.037 Uiso 1 1 calc R U . . .
H31F H -0.080319 -0.235881 -0.296114 0.037 Uiso 1 1 calc R U . . .
C32' C -0.1101(4) -0.3111(3) -0.3139(2) 0.0382(16) Uani 1 1 d . . . . .
H32G H -0.074542 -0.312235 -0.345505 0.057 Uiso 1 1 calc R U . . .
H32H H -0.156686 -0.319159 -0.319026 0.057 Uiso 1 1 calc R U . . .
H32I H -0.087756 -0.342569 -0.291960 0.057 Uiso 1 1 calc R U . . .
C33' C -0.0304(4) -0.2760(3) -0.2211(2) 0.0293(12) Uani 1 1 d . . . . .
H33E H -0.005763 -0.303505 -0.197244 0.035 Uiso 1 1 calc R U . . .
H33F H -0.017239 -0.298226 -0.252736 0.035 Uiso 1 1 calc R U . . .
C34' C 0.0661(3) -0.2270(3) -0.2701(2) 0.0272(12) Uani 1 1 d . . . . .
H34E H 0.099365 -0.268745 -0.268543 0.033 Uiso 1 1 calc R U . . .
H34F H 0.049461 -0.223320 -0.301713 0.033 Uiso 1 1 calc R U . . .
C35' C 0.1104(4) -0.1802(3) -0.2691(2) 0.0311(13) Uani 1 1 d . . . . .
C36' C 0.0751(4) -0.1174(3) -0.2610(2) 0.0298(13) Uani 1 1 d . . . . .
H36' H 0.021629 -0.103880 -0.253639 0.036 Uiso 1 1 calc R U . . .
C37' C 0.1182(4) -0.0748(3) -0.2638(2) 0.0293(12) Uani 1 1 d . . . . .
C38' C 0.1976(4) -0.0965(3) -0.2737(3) 0.0398(15) Uani 1 1 d . . . . .
H38' H 0.227878 -0.068508 -0.274420 0.048 Uiso 1 1 calc R U . . .
C39' C 0.2318(4) -0.1592(3) -0.2824(3) 0.0452(18) Uani 1 1 d . . . . .
H39' H 0.285127 -0.173554 -0.290193 0.054 Uiso 1 1 calc R U . . .
C40' C 0.1874(4) -0.2000(3) -0.2797(3) 0.0397(16) Uani 1 1 d . . . . .
H40' H 0.210661 -0.242507 -0.285193 0.048 Uiso 1 1 calc R U . . .
C41' C 0.0873(3) -0.0088(3) -0.2581(2) 0.0240(11) Uani 1 1 d . . . . .
C42' C -0.0128(3) 0.0805(3) -0.2303(2) 0.0266(12) Uani 1 1 d . . . . .
H42E H -0.002788 0.101397 -0.262383 0.032 Uiso 1 1 calc R U . . .
H42F H 0.015942 0.093385 -0.208761 0.032 Uiso 1 1 calc R U . . .
C43' C -0.0974(3) 0.1008(3) -0.2070(2) 0.0256(11) Uani 1 1 d . . . . .
C44' C -0.0974(4) -0.2729(3) -0.1145(2) 0.0314(13) Uani 1 1 d . . . . .
H44E H -0.122413 -0.249823 -0.083637 0.038 Uiso 1 1 calc R U . . .
H44F H -0.049104 -0.261757 -0.127775 0.038 Uiso 1 1 calc R U . . .
C45' C -0.0833(4) -0.3416(3) -0.1050(3) 0.0410(16) Uani 1 1 d . . . . .
H45G H -0.045150 -0.363693 -0.132275 0.061 Uiso 1 1 calc R U . . .
H45H H -0.130311 -0.354026 -0.102231 0.061 Uiso 1 1 calc R U . . .
H45I H -0.065458 -0.351345 -0.074314 0.061 Uiso 1 1 calc R U . . .
C46' C -0.2200(3) 0.5077(3) -0.1728(2) 0.0257(11) Uani 1 1 d . . . . .
C47' C -0.1900(4) 0.5051(3) -0.2234(2) 0.0256(10) Uani 1 1 d . . . . .
C48' C -0.1131(4) 0.4915(3) -0.2410(2) 0.0236(10) Uani 1 1 d . . . . .
C49' C -0.0644(3) 0.4835(3) -0.2071(2) 0.0229(10) Uani 1 1 d . . . . .
C50' C -0.0946(4) 0.4826(3) -0.1568(2) 0.0279(11) Uani 1 1 d . . . . .
C51' C -0.1732(3) 0.4952(3) -0.1388(2) 0.0231(10) Uani 1 1 d . . . . .
C52' C -0.3051(3) 0.5236(3) -0.1537(2) 0.0240(11) Uani 1 1 d . . . . .
H52E H -0.329610 0.551458 -0.177417 0.029 Uiso 1 1 calc R U . . .
H52F H -0.317692 0.545834 -0.122132 0.029 Uiso 1 1 calc R U . . .
C53' C -0.4004(4) 0.4739(3) -0.1038(3) 0.0383(15) Uani 1 1 d . . . . .
H53G H -0.433769 0.515800 -0.104604 0.046 Uiso 1 1 calc R U . . .
H53H H -0.381061 0.470215 -0.073194 0.046 Uiso 1 1 calc R U . . .
C54' C -0.4454(4) 0.4283(3) -0.1023(2) 0.0301(12) Uani 1 1 d . . . . .
C55' C -0.4127(4) 0.3653(3) -0.1139(2) 0.0300(12) Uani 1 1 d . . . . .
H55' H -0.359615 0.350125 -0.123587 0.036 Uiso 1 1 calc R U . . .
C56' C -0.4608(4) 0.3252(3) -0.1106(3) 0.0345(14) Uani 1 1 d . . . . .
C57' C -0.5375(4) 0.3476(3) -0.0946(2) 0.0307(12) Uani 1 1 d . . . . .
H57' H -0.569106 0.320141 -0.091570 0.037 Uiso 1 1 calc R U . . .
C58' C -0.5690(4) 0.4073(3) -0.0831(2) 0.0358(14) Uani 1 1 d . . . . .
H58' H -0.622245 0.421122 -0.073239 0.043 Uiso 1 1 calc R U . . .
C59' C -0.5261(4) 0.4483(3) -0.0853(2) 0.0314(12) Uani 1 1 d . . . . .
H59' H -0.549268 0.489820 -0.075670 0.038 Uiso 1 1 calc R U . . .
C60' C -0.4319(4) 0.2590(3) -0.1247(3) 0.0330(13) Uani 1 1 d . . . . .
C61' C -0.3346(4) 0.1672(3) -0.1479(2) 0.0283(12) Uani 1 1 d . . . . .
H61E H -0.362316 0.157811 -0.171652 0.034 Uiso 1 1 calc R U . . .
H61F H -0.348074 0.144617 -0.117108 0.034 Uiso 1 1 calc R U . . .
C62' C -0.2515(3) 0.1451(3) -0.1684(2) 0.0221(10) Uani 1 1 d . . . . .
C63' C -0.2430(4) 0.5205(3) -0.2590(2) 0.0269(12) Uani 1 1 d . . . . .
H63E H -0.289845 0.507815 -0.244548 0.032 Uiso 1 1 calc R U . . .
H63F H -0.218832 0.497538 -0.289995 0.032 Uiso 1 1 calc R U . . .
C64' C -0.2626(4) 0.5907(3) -0.2701(3) 0.0352(15) Uani 1 1 d . . . . .
H64G H -0.304272 0.601079 -0.287326 0.053 Uiso 1 1 calc R U . . .
H64H H -0.218358 0.601631 -0.290745 0.053 Uiso 1 1 calc R U . . .
H64I H -0.277411 0.613657 -0.239136 0.053 Uiso 1 1 calc R U . . .
C65' C -0.0811(4) 0.4929(3) -0.2956(2) 0.0284(12) Uani 1 1 d . . . . .
H65E H -0.031656 0.502852 -0.300998 0.034 Uiso 1 1 calc R U . . .
H65F H -0.115076 0.526254 -0.310683 0.034 Uiso 1 1 calc R U . . .
C66' C -0.0200(4) 0.3791(3) -0.3003(2) 0.0304(12) Uani 1 1 d . . . . .
H66E H 0.023572 0.392220 -0.294304 0.037 Uiso 1 1 calc R U . . .
H66F H -0.048023 0.367155 -0.268374 0.037 Uiso 1 1 calc R U . . .
C67' C 0.0079(3) 0.3243(3) -0.3344(2) 0.0286(12) Uani 1 1 d . . . . .
C68' C -0.0190(3) 0.2715(3) -0.3237(2) 0.0251(11) Uani 1 1 d . . . . .
H68' H -0.059329 0.271970 -0.296201 0.030 Uiso 1 1 calc R U . . .
C69' C 0.0099(3) 0.2205(3) -0.3507(2) 0.0246(11) Uani 1 1 d . . . . .
C70' C 0.0694(4) 0.2177(3) -0.3922(2) 0.0307(13) Uani 1 1 d . . . . .
H70' H 0.089887 0.181445 -0.411567 0.037 Uiso 1 1 calc R U . . .
C71' C 0.0971(4) 0.2698(3) -0.4040(2) 0.0338(14) Uani 1 1 d . . . . .
H71' H 0.137080 0.268963 -0.431785 0.041 Uiso 1 1 calc R U . . .
C72' C 0.0679(4) 0.3221(3) -0.3762(3) 0.0333(14) Uani 1 1 d . . . . .
H72' H 0.087590 0.357055 -0.384843 0.040 Uiso 1 1 calc R U . . .
C73' C -0.0193(3) 0.1640(3) -0.3404(2) 0.0231(11) Uani 1 1 d . . . . .
C74' C -0.1177(3) 0.1142(3) -0.2951(2) 0.0239(11) Uani 1 1 d . . . . .
H74E H -0.076636 0.076176 -0.302371 0.029 Uiso 1 1 calc R U . . .
H74F H -0.157969 0.111820 -0.311949 0.029 Uiso 1 1 calc R U . . .
C75' C -0.1490(3) 0.1202(3) -0.2395(2) 0.0275(11) Uani 1 1 d . . . . .
C76' C 0.0187(4) 0.4825(3) -0.2257(2) 0.0265(12) Uani 1 1 d . . . . .
H76E H 0.037353 0.462195 -0.258207 0.032 Uiso 1 1 calc R U . . .
H76F H 0.048385 0.458259 -0.202689 0.032 Uiso 1 1 calc R U . . .
C77' C 0.0305(4) 0.5479(3) -0.2302(3) 0.0358(16) Uani 1 1 d . . . . .
H77G H 0.005580 0.570637 -0.255494 0.054 Uiso 1 1 calc R U . . .
H77H H 0.084597 0.545582 -0.239370 0.054 Uiso 1 1 calc R U . . .
H77I H 0.008986 0.569094 -0.198595 0.054 Uiso 1 1 calc R U . . .
C78' C -0.0440(4) 0.4735(3) -0.1202(2) 0.0301(12) Uani 1 1 d . . . . .
H78E H -0.074573 0.488597 -0.087485 0.036 Uiso 1 1 calc R U . . .
H78F H -0.006158 0.497781 -0.130608 0.036 Uiso 1 1 calc R U . . .
C79' C -0.0491(4) 0.3669(3) -0.0859(3) 0.0378(14) Uani 1 1 d . . . . .
H79E H -0.088493 0.362567 -0.102858 0.045 Uiso 1 1 calc R U . . .
H79F H -0.074431 0.388078 -0.054224 0.045 Uiso 1 1 calc R U . . .
C80' C -0.0012(4) 0.3034(3) -0.0762(2) 0.0364(13) Uani 1 1 d . . . . .
C81' C -0.0186(4) 0.2525(3) -0.0868(3) 0.0363(14) Uani 1 1 d . . . . .
H81' H -0.058961 0.255987 -0.102945 0.044 Uiso 1 1 calc R U . . .
C82' C 0.0209(4) 0.1947(3) -0.0746(2) 0.0303(12) Uani 1 1 d . . . . .
C83' C 0.0843(4) 0.1882(3) -0.0524(2) 0.0306(13) Uani 1 1 d . . . . .
H83' H 0.112893 0.149005 -0.044477 0.037 Uiso 1 1 calc R U . . .
C84' C 0.1023(4) 0.2437(3) -0.0429(2) 0.0330(13) Uani 1 1 d . . . . .
H84' H 0.144985 0.241577 -0.029277 0.040 Uiso 1 1 calc R U . . .
C85' C 0.0601(4) 0.2984(3) -0.0529(3) 0.0406(15) Uani 1 1 d . . . . .
H85' H 0.071046 0.334770 -0.044187 0.049 Uiso 1 1 calc R U . . .
C86' C 0.0008(4) 0.1374(3) -0.0807(2) 0.0293(12) Uani 1 1 d . . . . .
C87' C -0.0687(3) 0.0837(3) -0.1242(2) 0.0254(11) Uani 1 1 d . . . . .
H87E H -0.026040 0.049557 -0.139289 0.030 Uiso 1 1 calc R U . . .
H87F H -0.094666 0.069016 -0.092632 0.030 Uiso 1 1 calc R U . . .
C88' C -0.1207(3) 0.1036(3) -0.1569(2) 0.0265(11) Uani 1 1 d . . . . .
C89' C -0.2058(4) 0.4930(3) -0.0842(2) 0.0297(13) Uani 1 1 d . . . . .
H89E H -0.170313 0.462288 -0.068225 0.036 Uiso 1 1 calc R U . . .
H89F H -0.253789 0.480566 -0.078694 0.036 Uiso 1 1 calc R U . . .
C90' C -0.2203(5) 0.5590(3) -0.0609(3) 0.0408(17) Uani 1 1 d . . . . .
H90G H -0.251900 0.589837 -0.078798 0.061 Uiso 1 1 calc R U . . .
H90H H -0.172024 0.569194 -0.063322 0.061 Uiso 1 1 calc R U . . .
H90I H -0.245942 0.558635 -0.026290 0.061 Uiso 1 1 calc R U . . .
P1B P -0.15665(9) -0.08684(7) -0.19791(6) 0.0270(3) Uani 1 1 d . . . . .
P2B P -0.12017(9) -0.09558(8) -0.10218(6) 0.0266(3) Uani 1 1 d . . . . .
P3B P 0.03969(9) -0.15878(8) -0.10529(6) 0.0285(4) Uani 1 1 d . . . . .
O1B O -0.1342(3) -0.0226(2) -0.20160(17) 0.0322(10) Uani 1 1 d . . . . .
H1BA H -0.158760 -0.001059 -0.176921 0.048 Uiso 1 1 calc R U . . .
O2B O -0.2405(3) -0.0783(2) -0.18339(17) 0.0350(10) Uani 1 1 d . . . . .
O3B O -0.1157(3) -0.1217(2) -0.24507(16) 0.0319(10) Uani 1 1 d . . . . .
O4B O -0.1194(2) -0.1226(2) -0.15396(16) 0.0296(8) Uani 1 1 d . . . . .
O5B O -0.1555(2) -0.0282(2) -0.10193(16) 0.0286(9) Uani 1 1 d . . . . .
O6B O -0.1499(2) -0.1357(2) -0.06301(16) 0.0296(9) Uani 1 1 d . . . . .
O7B O -0.0348(2) -0.1020(2) -0.10625(16) 0.0316(9) Uani 1 1 d . . . . .
O8B O 0.0539(3) -0.1977(2) -0.14942(17) 0.0411(11) Uani 1 1 d . . . . .
O9B O 0.0312(2) -0.1882(2) -0.05605(16) 0.0312(9) Uani 1 1 d . . . . .
O10B O 0.1036(2) -0.1226(2) -0.11526(18) 0.0346(9) Uani 1 1 d . . . . .
O11B O 0.2146(3) -0.0521(2) -0.11713(19) 0.0422(11) Uani 1 1 d . . . . .
O12B O 0.1384(3) -0.0354(2) 0.01441(19) 0.0463(12) Uani 1 1 d . . . . .
H12G H 0.146470 -0.073782 0.017144 0.069 Uiso 1 1 calc R U . . .
O13B O 0.2918(3) -0.0548(3) -0.0311(2) 0.0666(16) Uani 1 1 d . . . . .
H13C H 0.289763 -0.046736 -0.001731 0.100 Uiso 1 1 calc R U . . .
N1B N 0.2294(3) 0.0465(3) -0.1288(2) 0.0398(12) Uani 1 1 d . . . . .
N2B N 0.1677(3) 0.1173(3) -0.1741(2) 0.0355(11) Uani 1 1 d . . . . .
N3B N 0.3008(3) 0.1074(3) -0.0991(2) 0.0392(12) Uani 1 1 d . . . . .
N4B N 0.2717(3) 0.2124(3) -0.1262(2) 0.0424(13) Uani 1 1 d . . . . .
H4B H 0.280540 0.248958 -0.126330 0.051 Uiso 1 1 calc R U . . .
N5B N 0.1770(3) 0.2511(3) -0.1686(2) 0.0466(15) Uani 1 1 d . . . . .
H5BA H 0.142734 0.247021 -0.184245 0.056 Uiso 1 1 calc R U . . .
H5BB H 0.183620 0.287787 -0.165065 0.056 Uiso 1 1 calc R U . . .
C1B C 0.0946(4) -0.0718(3) -0.0813(3) 0.0409(15) Uani 1 1 d . . . . .
H1BB H 0.071183 -0.032357 -0.095725 0.049 Uiso 1 1 calc R U . . .
H1BC H 0.060462 -0.077904 -0.049875 0.049 Uiso 1 1 calc R U . . .
C2B C 0.1669(4) -0.0689(3) -0.0716(3) 0.0400(13) Uani 1 1 d . . . . .
H2B H 0.192836 -0.109887 -0.059852 0.048 Uiso 1 1 calc R U . . .
C3B C 0.1617(4) -0.0197(4) -0.0352(3) 0.0452(13) Uani 1 1 d . . . . .
H3B H 0.124615 0.018405 -0.042649 0.054 Uiso 1 1 calc R U . . .
C4B C 0.2400(5) -0.0087(4) -0.0500(3) 0.0490(13) Uani 1 1 d . . . . .
H4BA H 0.240253 0.033037 -0.039599 0.059 Uiso 1 1 calc R U . . .
C5B C 0.2566(4) -0.0138(3) -0.1061(3) 0.0432(12) Uani 1 1 d . . . . .
H5BC H 0.311630 -0.031095 -0.119494 0.052 Uiso 1 1 calc R U . . .
C6B C 0.2504(4) 0.1001(3) -0.1249(3) 0.0374(13) Uani 1 1 d . . . . .
C7B C 0.2143(4) 0.1422(3) -0.1531(3) 0.0404(13) Uani 1 1 d . . . . .
C8B C 0.2179(4) 0.2028(3) -0.1506(3) 0.0381(13) Uani 1 1 d . . . . .
C9B C 0.1801(4) 0.0612(3) -0.1592(3) 0.0400(14) Uani 1 1 d . . . . .
H9BA H 0.156678 0.032419 -0.168622 0.048 Uiso 1 1 calc R U . . .
C10B C 0.3093(4) 0.1655(3) -0.1027(3) 0.0404(15) Uani 1 1 d . . . . .
H10C H 0.345599 0.173717 -0.086872 0.048 Uiso 1 1 calc R U . . .
P1C P -0.18607(9) 0.33465(7) -0.17911(6) 0.0259(3) Uani 1 1 d . . . . .
P2C P -0.22728(9) 0.34389(7) -0.27364(6) 0.0254(3) Uani 1 1 d . . . . .
P3C P -0.38519(9) 0.41280(8) -0.26824(6) 0.0282(4) Uani 1 1 d . . . . .
O1C O -0.2081(2) 0.27073(19) -0.17433(16) 0.0275(9) Uani 1 1 d . . . . .
H1CA H -0.207504 0.258617 -0.202371 0.041 Uiso 1 1 calc R U . . .
O2C O -0.2250(2) 0.3689(2) -0.13266(16) 0.0301(9) Uani 1 1 d . . . . .
O3C O -0.1037(2) 0.32513(19) -0.19635(17) 0.0299(9) Uani 1 1 d . . . . .
O4C O -0.2288(2) 0.37103(19) -0.22108(15) 0.0251(8) Uani 1 1 d . . . . .
O5C O -0.1930(2) 0.2761(2) -0.27336(16) 0.0291(9) Uani 1 1 d . . . . .
O6C O -0.1968(2) 0.3838(2) -0.31303(15) 0.0276(9) Uani 1 1 d . . . . .
O7C O -0.3168(2) 0.35261(19) -0.27006(16) 0.0276(8) Uani 1 1 d . . . . .
O8C O -0.3752(2) 0.4461(2) -0.31605(16) 0.0301(9) Uani 1 1 d . . . . .
O9C O -0.3998(2) 0.4469(2) -0.22179(16) 0.0302(9) Uani 1 1 d . . . . .
O10C O -0.4517(2) 0.3815(2) -0.26994(17) 0.0329(9) Uani 1 1 d . . . . .
O11C O -0.5473(3) 0.2988(3) -0.26839(19) 0.0476(11) Uani 1 1 d . . . . .
O12C O -0.6698(3) 0.4056(2) -0.1752(2) 0.0554(14) Uani 1 1 d D . . . .
H12H H -0.684779 0.400645 -0.144944 0.083 Uiso 1 1 calc R U . . .
O13C O -0.7192(4) 0.3652(3) -0.2495(3) 0.0699(16) Uani 1 1 d . . . . .
H13D H -0.764791 0.375456 -0.235008 0.105 Uiso 1 1 calc R U . . .
N1C N -0.5885(4) 0.2116(3) -0.2363(2) 0.0480(13) Uani 1 1 d . . . . .
N2C N -0.5335(4) 0.1362(4) -0.1931(3) 0.0587(16) Uani 1 1 d . . . . .
N3C N -0.6640(4) 0.1566(3) -0.2721(2) 0.0453(13) Uani 1 1 d . . . . .
N4C N -0.6413(4) 0.0508(4) -0.2503(3) 0.0614(16) Uani 1 1 d . . . . .
H4C H -0.650078 0.015179 -0.254724 0.074 Uiso 1 1 calc R U . . .
N5C N -0.5632(5) 0.0036(4) -0.1974(3) 0.086(2) Uani 1 1 d . . . . .
H5CA H -0.572395 -0.031664 -0.202415 0.103 Uiso 1 1 calc R U . . .
H5CB H -0.533219 0.005358 -0.177666 0.103 Uiso 1 1 calc R U . . .
C1E C -0.4952(4) 0.3598(4) -0.2285(3) 0.0452(16) Uani 1 1 d . . . . .
H1EA H -0.506667 0.388600 -0.200674 0.054 Uiso 1 1 calc R U . . .
H1EB H -0.466878 0.319128 -0.218594 0.054 Uiso 1 1 calc R U . . .
C2C C -0.5654(4) 0.3545(4) -0.2405(3) 0.0427(13) Uani 1 1 d . . . . .
H2C H -0.584255 0.390456 -0.261185 0.051 Uiso 1 1 calc R U . . .
C3C C -0.6305(4) 0.3462(3) -0.1982(3) 0.0526(14) Uani 1 1 d D . . . .
H3C H -0.609386 0.317460 -0.173138 0.063 Uiso 1 1 calc R U . . .
C4C C -0.6767(4) 0.3182(4) -0.2200(3) 0.0511(14) Uani 1 1 d . . . . .
H4CA H -0.709295 0.296706 -0.195692 0.061 Uiso 1 1 calc R U . . .
C5C C -0.6102(4) 0.2721(4) -0.2573(3) 0.0477(13) Uani 1 1 d . . . . .
H5C H -0.627328 0.268512 -0.288293 0.057 Uiso 1 1 calc R U . . .
C6C C -0.6142(4) 0.1601(4) -0.2445(3) 0.0436(13) Uani 1 1 d . . . . .
C7C C -0.5777(5) 0.1119(4) -0.2186(3) 0.0569(17) Uani 1 1 d . . . . .
C8C C -0.5956(5) 0.0558(4) -0.2203(3) 0.0586(17) Uani 1 1 d . . . . .
C9C C -0.5415(5) 0.1928(4) -0.2057(3) 0.0547(17) Uani 1 1 d . . . . .
H9C H -0.516323 0.219040 -0.194438 0.066 Uiso 1 1 calc R U . . .
C10C C -0.6725(5) 0.1015(4) -0.2728(3) 0.0602(19) Uani 1 1 d . . . . .
H10D H -0.706024 0.096349 -0.292325 0.072 Uiso 1 1 calc R U . . .
O1X" O -0.3650(3) -0.5357(2) -0.68682(15) 0.0298(9) Uani 1 1 d . . . . .
O2X" O -0.3527(3) -0.5184(2) -0.99076(16) 0.0338(10) Uani 1 1 d . . . . .
O3X" O 0.1363(3) -0.6494(2) -0.92747(19) 0.0393(11) Uani 1 1 d . . . . .
O4X" O -0.4758(3) -0.4487(2) -0.78638(18) 0.0354(10) Uani 1 1 d . . . . .
O5X" O 0.0271(2) -0.5545(2) -1.02401(16) 0.0313(10) Uani 1 1 d . . . . .
O6X" O 0.0110(3) -0.5658(2) -0.71796(17) 0.0351(10) Uani 1 1 d . . . . .
N1X" N -0.2804(3) -0.8517(3) -0.7277(2) 0.0320(11) Uani 1 1 d . . . . .
H1XA H -0.235266 -0.842628 -0.730181 0.038 Uiso 1 1 calc R U . . .
H1XB H -0.300285 -0.855458 -0.695119 0.038 Uiso 1 1 calc R U . . .
N2X" N -0.2552(3) -0.5918(2) -0.73013(19) 0.0270(11) Uani 1 1 d . . . . .
H2X" H -0.225877 -0.629136 -0.736181 0.032 Uiso 1 1 calc R U . . .
N3X" N -0.3028(4) -0.8290(3) -0.9516(2) 0.0452(14) Uani 1 1 d . . . . .
H3XA H -0.325782 -0.827523 -0.977310 0.054 Uiso 1 1 calc R U . . .
H3XB H -0.257869 -0.819615 -0.963483 0.054 Uiso 1 1 calc R U . . .
N4X" N -0.3114(3) -0.5575(2) -0.92413(19) 0.0269(10) Uani 1 1 d . . . . .
H4X" H -0.307923 -0.587762 -0.902656 0.032 Uiso 1 1 calc R U . . .
N5X" N -0.0041(3) -0.8908(2) -0.89461(18) 0.0277(11) Uani 1 1 d . . . . .
H5XA H 0.008202 -0.883763 -0.866053 0.033 Uiso 1 1 calc R U . . .
H5XB H -0.041890 -0.858379 -0.900028 0.033 Uiso 1 1 calc R U . . .
N6X" N 0.0168(3) -0.6562(2) -0.90050(18) 0.0264(10) Uani 1 1 d . . . . .
H6X" H -0.015380 -0.679158 -0.891911 0.032 Uiso 1 1 calc R U . . .
N7" N -0.3515(3) -0.1949(3) -0.8110(2) 0.0374(12) Uani 1 1 d . . . . .
H7"C H -0.364222 -0.203941 -0.838839 0.045 Uiso 0.479(7) 1 calc R U P A 2
H7"D H -0.314500 -0.227623 -0.804870 0.045 Uiso 0.479(7) 1 calc R U P A 2
H7"A H -0.313999 -0.230154 -0.816822 0.045 Uiso 0.521(7) 1 calc R U P A 1
H7"B H -0.372309 -0.193782 -0.778225 0.045 Uiso 0.521(7) 1 calc R U P A 1
N8" N -0.3583(3) -0.4388(2) -0.80486(19) 0.0272(10) Uani 1 1 d . . . . .
H8" H -0.326420 -0.415637 -0.807481 0.033 Uiso 1 1 calc R U . . .
N9" N -0.0687(3) -0.2357(2) -0.98654(19) 0.0266(10) Uani 1 1 d . . . . .
H9"A H -0.112915 -0.246255 -0.984080 0.032 Uiso 1 1 calc R U . . .
H9"B H -0.049839 -0.230027 -1.018987 0.032 Uiso 1 1 calc R U . . .
N10" N -0.0835(3) -0.4990(2) -0.97998(18) 0.0266(10) Uani 1 1 d . . . . .
H10" H -0.112601 -0.462180 -0.971403 0.032 Uiso 1 1 calc R U . . .
N11" N -0.0458(3) -0.2556(2) -0.7605(2) 0.0345(12) Uani 1 1 d . . . . .
H11A H -0.024040 -0.256234 -0.734347 0.041 Uiso 1 1 calc R U . . .
H11B H -0.090221 -0.266109 -0.749383 0.041 Uiso 1 1 calc R U . . .
N12" N -0.0344(3) -0.5266(2) -0.7860(2) 0.0305(11) Uani 1 1 d . . . . .
H12" H -0.041049 -0.495597 -0.806634 0.037 Uiso 1 1 calc R U . . .
C1X" C -0.2306(4) -0.9147(3) -0.8064(2) 0.0296(12) Uani 1 1 d . . . . .
C2X" C -0.2749(4) -0.9049(3) -0.8417(2) 0.0328(12) Uani 1 1 d . . . . .
C3X" C -0.2421(4) -0.9048(3) -0.8926(2) 0.0271(11) Uani 1 1 d . . . . .
C4X" C -0.1610(4) -0.9179(3) -0.9072(2) 0.0270(11) Uani 1 1 d . . . . .
C5X" C -0.1178(4) -0.9308(3) -0.8716(2) 0.0276(11) Uani 1 1 d . . . . .
C6X" C -0.1515(4) -0.9282(3) -0.8210(2) 0.0307(12) Uani 1 1 d . . . . .
C7X" C -0.2667(4) -0.9127(3) -0.7522(2) 0.0308(12) Uani 1 1 d . . . . .
H7XA H -0.315455 -0.923576 -0.747930 0.037 Uiso 1 1 calc R U . . .
H7XB H -0.233934 -0.944460 -0.735081 0.037 Uiso 1 1 calc R U . . .
C8X" C -0.3328(4) -0.7977(3) -0.7485(3) 0.0377(13) Uani 1 1 d . . . . .
H8XA H -0.305828 -0.785569 -0.780678 0.045 Uiso 1 1 calc R U . . .
H8XB H -0.376901 -0.810706 -0.753765 0.045 Uiso 1 1 calc R U . . .
C9X" C -0.3590(4) -0.7441(3) -0.7147(3) 0.0335(13) Uani 1 1 d . . . . .
C10X C -0.3262(3) -0.6952(3) -0.7248(2) 0.0247(11) Uani 1 1 d . . . . .
H10X H -0.284241 -0.697281 -0.751457 0.030 Uiso 1 1 calc R U . . .
C11" C -0.3567(3) -0.6402(3) -0.6940(2) 0.0271(12) Uani 1 1 d . . . . .
C12" C -0.4179(4) -0.6385(3) -0.6551(2) 0.0315(13) Uani 1 1 d . . . . .
H12A H -0.439383 -0.602893 -0.635071 0.038 Uiso 1 1 calc R U . . .
C13" C -0.4473(4) -0.6902(3) -0.6459(3) 0.0384(16) Uani 1 1 d . . . . .
H13" H -0.487566 -0.689867 -0.618391 0.046 Uiso 1 1 calc R U . . .
C14" C -0.4204(4) -0.7407(3) -0.6749(3) 0.0371(16) Uani 1 1 d . . . . .
H14" H -0.443220 -0.774195 -0.668180 0.044 Uiso 1 1 calc R U . . .
C15" C -0.3286(4) -0.5830(3) -0.7030(2) 0.0261(11) Uani 1 1 d . . . . .
C16" C -0.2272(4) -0.5377(3) -0.7486(2) 0.0302(12) Uani 1 1 d . . . . .
H16A H -0.186797 -0.534836 -0.731962 0.036 Uiso 1 1 calc R U . . .
H16B H -0.268671 -0.499989 -0.740849 0.036 Uiso 1 1 calc R U . . .
C17" C -0.1972(4) -0.5422(3) -0.8029(2) 0.0265(11) Uani 1 1 d . . . . .
C18" C -0.3594(4) -0.9000(3) -0.8276(3) 0.0358(14) Uani 1 1 d . . . . .
H18A H -0.384486 -0.875387 -0.852638 0.043 Uiso 1 1 calc R U . . .
H18B H -0.380951 -0.878739 -0.795603 0.043 Uiso 1 1 calc R U . . .
C19" C -0.3741(5) -0.9646(4) -0.8240(4) 0.059(2) Uani 1 1 d . . . . .
H19A H -0.357105 -0.983968 -0.856512 0.089 Uiso 1 1 calc R U . . .
H19B H -0.428104 -0.961089 -0.812256 0.089 Uiso 1 1 calc R U . . .
H19C H -0.346278 -0.989784 -0.800961 0.089 Uiso 1 1 calc R U . . .
C20" C -0.2880(4) -0.8925(3) -0.9323(3) 0.0375(13) Uani 1 1 d . . . . .
H20A H -0.261077 -0.920908 -0.960061 0.045 Uiso 1 1 calc R U . . .
H20B H -0.336890 -0.902439 -0.918892 0.045 Uiso 1 1 calc R U . . .
C21" C -0.3514(4) -0.7801(3) -0.9145(3) 0.0400(14) Uani 1 1 d . . . . .
H21A H -0.395652 -0.793833 -0.895822 0.048 Uiso 1 1 calc R U . . .
H21B H -0.322012 -0.773116 -0.890912 0.048 Uiso 1 1 calc R U . . .
C22" C -0.3769(4) -0.7214(3) -0.9420(3) 0.0447(16) Uani 1 1 d . . . . .
C23" C -0.3466(4) -0.6725(3) -0.9399(2) 0.0329(13) Uani 1 1 d . . . . .
H23" H -0.304905 -0.677306 -0.924837 0.039 Uiso 1 1 calc R U . . .
C24" C -0.3774(4) -0.6151(3) -0.9602(2) 0.0296(12) Uani 1 1 d . . . . .
C25" C -0.4337(4) -0.6103(3) -0.9828(2) 0.0295(12) Uani 1 1 d . . . . .
H25" H -0.452940 -0.572106 -0.997540 0.035 Uiso 1 1 calc R U . . .
C26" C -0.4657(4) -0.6590(3) -0.9859(3) 0.0344(14) Uani 1 1 d . . . . .
H26" H -0.507228 -0.653760 -1.001300 0.041 Uiso 1 1 calc R U . . .
C27" C -0.4357(4) -0.7147(3) -0.9660(3) 0.0384(15) Uani 1 1 d . . . . .
H27" H -0.455443 -0.748880 -0.968633 0.046 Uiso 1 1 calc R U . . .
C28" C -0.3447(3) -0.5592(3) -0.9582(2) 0.0251(11) Uani 1 1 d . . . . .
C29" C -0.2784(4) -0.5073(3) -0.9189(2) 0.0299(12) Uani 1 1 d . . . . .
H29A H -0.318462 -0.471572 -0.903759 0.036 Uiso 1 1 calc R U . . .
H29B H -0.254055 -0.494724 -0.951784 0.036 Uiso 1 1 calc R U . . .
C30" C -0.2185(4) -0.5278(3) -0.8860(2) 0.0256(11) Uani 1 1 d . . . . .
C31" C -0.1235(4) -0.9245(3) -0.9618(2) 0.0344(14) Uani 1 1 d . . . . .
H31A H -0.157720 -0.896941 -0.980677 0.041 Uiso 1 1 calc R U . . .
H31B H -0.076836 -0.910136 -0.967224 0.041 Uiso 1 1 calc R U . . .
C32" C -0.1041(5) -0.9875(3) -0.9819(3) 0.0407(17) Uani 1 1 d . . . . .
H32A H -0.070915 -0.989076 -1.014578 0.061 Uiso 1 1 calc R U . . .
H32B H -0.150308 -0.998404 -0.984571 0.061 Uiso 1 1 calc R U . . .
H32C H -0.078324 -1.016645 -0.959997 0.061 Uiso 1 1 calc R U . . .
C33" C -0.0313(4) -0.9482(3) -0.8894(2) 0.0303(12) Uani 1 1 d . . . . .
H33A H -0.007738 -0.976262 -0.865413 0.036 Uiso 1 1 calc R U . . .
H33B H -0.017176 -0.969568 -0.921426 0.036 Uiso 1 1 calc R U . . .
C34" C 0.0634(4) -0.8951(3) -0.9361(2) 0.0330(13) Uani 1 1 d . . . . .
H34A H 0.046174 -0.885555 -0.967426 0.040 Uiso 1 1 calc R U . . .
H34B H 0.095346 -0.937735 -0.938162 0.040 Uiso 1 1 calc R U . . .
C35" C 0.1102(4) -0.8514(3) -0.9299(2) 0.0333(12) Uani 1 1 d . . . . .
C36" C 0.0764(4) -0.7883(3) -0.9237(2) 0.0294(12) Uani 1 1 d . . . . .
H36" H 0.024162 -0.773159 -0.923202 0.035 Uiso 1 1 calc R U . . .
C37" C 0.1176(4) -0.7489(3) -0.9183(3) 0.0385(14) Uani 1 1 d . . . . .
C38" C 0.1931(5) -0.7741(4) -0.9151(4) 0.066(3) Uani 1 1 d . . . . .
H38" H 0.222368 -0.747854 -0.909023 0.079 Uiso 1 1 calc R U . . .
C39" C 0.2251(6) -0.8356(4) -0.9207(5) 0.085(4) Uani 1 1 d . . . . .
H39" H 0.276017 -0.851707 -0.918118 0.103 Uiso 1 1 calc R U . . .
C40" C 0.1829(5) -0.8757(4) -0.9304(4) 0.058(2) Uani 1 1 d . . . . .
H40" H 0.205481 -0.918092 -0.936927 0.069 Uiso 1 1 calc R U . . .
C41" C 0.0896(4) -0.6806(3) -0.9168(2) 0.0298(12) Uani 1 1 d . . . . .
C42" C -0.0077(3) -0.5884(3) -0.8974(2) 0.0257(11) Uani 1 1 d . . . . .
H42A H 0.002283 -0.570583 -0.930810 0.031 Uiso 1 1 calc R U . . .
H42B H 0.021565 -0.573484 -0.877412 0.031 Uiso 1 1 calc R U . . .
C43" C -0.0924(3) -0.5672(3) -0.8741(2) 0.0250(10) Uani 1 1 d . . . . .
C44" C -0.1033(3) -0.9434(3) -0.7830(2) 0.0272(12) Uani 1 1 d . . . . .
H44A H -0.129771 -0.919658 -0.752641 0.033 Uiso 1 1 calc R U . . .
H44B H -0.055266 -0.931734 -0.795632 0.033 Uiso 1 1 calc R U . . .
C45" C -0.0872(4) -1.0126(3) -0.7715(3) 0.0379(15) Uani 1 1 d . . . . .
H45A H -0.043802 -1.034783 -0.795793 0.057 Uiso 1 1 calc R U . . .
H45B H -0.131437 -1.027506 -0.772644 0.057 Uiso 1 1 calc R U . . .
H45C H -0.076248 -1.019789 -0.738548 0.057 Uiso 1 1 calc R U . . .
C46" C -0.2304(4) -0.1573(3) -0.8402(2) 0.0304(12) Uani 1 1 d . . . . .
C47" C -0.1980(4) -0.1634(3) -0.8891(2) 0.0292(11) Uani 1 1 d . . . . .
C48" C -0.1203(4) -0.1767(3) -0.9056(2) 0.0276(11) Uani 1 1 d . . . . .
C49" C -0.0731(4) -0.1843(3) -0.8702(2) 0.0254(10) Uani 1 1 d . . . . .
C50" C -0.1087(4) -0.1819(3) -0.8199(2) 0.0295(11) Uani 1 1 d . . . . .
C51" C -0.1863(4) -0.1686(3) -0.8046(2) 0.0286(11) Uani 1 1 d . . . . .
C52" C -0.3155(4) -0.1397(3) -0.8234(3) 0.0331(12) Uani 1 1 d . . . . .
H52A H -0.337398 -0.114969 -0.849591 0.040 Uiso 1 1 calc R U . . .
H52B H -0.329200 -0.113382 -0.793913 0.040 Uiso 1 1 calc R U . . .
C56" C -0.4636(4) -0.3462(3) -0.7837(3) 0.0336(13) Uani 1 1 d . . . . .
C57" C -0.5390(3) -0.3250(3) -0.7630(2) 0.0294(12) Uani 1 1 d . . . . .
H57" H -0.569408 -0.353382 -0.754257 0.035 Uiso 1 1 calc R U . . .
C58" C -0.5714(4) -0.2626(3) -0.7546(3) 0.0361(13) Uani 1 1 d . . . . .
H58" H -0.620213 -0.248360 -0.734517 0.043 Uiso 0.479(7) 1 calc R U P A 1
H58A H -0.624562 -0.248350 -0.750038 0.043 Uiso 0.521(7) 1 calc R U P A 2
C60" C -0.4332(4) -0.4141(3) -0.7924(3) 0.0355(14) Uani 1 1 d . . . . .
C61" C -0.3313(4) -0.5044(3) -0.8138(2) 0.0311(12) Uani 1 1 d . . . . .
H61A H -0.358344 -0.515972 -0.837038 0.037 Uiso 1 1 calc R U . . .
H61B H -0.343363 -0.526497 -0.782551 0.037 Uiso 1 1 calc R U . . .
C62" C -0.2471(3) -0.5248(3) -0.8348(2) 0.0250(11) Uani 1 1 d . . . . .
C63" C -0.2479(4) -0.1483(3) -0.9278(3) 0.0335(13) Uani 1 1 d . . . . .
H63A H -0.221822 -0.172750 -0.957896 0.040 Uiso 1 1 calc R U . . .
H63B H -0.295910 -0.159757 -0.914679 0.040 Uiso 1 1 calc R U . . .
C64" C -0.2645(5) -0.0794(3) -0.9409(3) 0.0395(17) Uani 1 1 d . . . . .
H64A H -0.294533 -0.071305 -0.966296 0.059 Uiso 1 1 calc R U . . .
H64B H -0.216954 -0.067784 -0.953347 0.059 Uiso 1 1 calc R U . . .
H64C H -0.292638 -0.055199 -0.911538 0.059 Uiso 1 1 calc R U . . .
C65" C -0.0847(4) -0.1749(3) -0.9595(2) 0.0308(12) Uani 1 1 d . . . . .
H65A H -0.036793 -0.162799 -0.963058 0.037 Uiso 1 1 calc R U . . .
H65B H -0.118578 -0.142673 -0.975611 0.037 Uiso 1 1 calc R U . . .
C66" C -0.0147(4) -0.2875(3) -0.9675(2) 0.0297(12) Uani 1 1 d . . . . .
H66A H -0.039029 -0.299286 -0.934403 0.036 Uiso 1 1 calc R U . . .
H66B H 0.029859 -0.273517 -0.964280 0.036 Uiso 1 1 calc R U . . .
C67" C 0.0114(4) -0.3440(3) -1.0013(2) 0.0296(12) Uani 1 1 d . . . . .
C68" C -0.0156(4) -0.3963(3) -0.9903(2) 0.0276(12) Uani 1 1 d . . . . .
H68" H -0.053004 -0.396582 -0.961208 0.033 Uiso 1 1 calc R U . . .
C69" C 0.0085(3) -0.4456(3) -1.0185(2) 0.0262(11) Uani 1 1 d . . . . .
C70" C 0.0674(4) -0.4463(3) -1.0624(3) 0.0360(15) Uani 1 1 d . . . . .
H70" H 0.086601 -0.482058 -1.082484 0.043 Uiso 1 1 calc R U . . .
C71" C 0.0951(4) -0.3956(3) -1.0749(3) 0.0401(16) Uani 1 1 d . . . . .
H71" H 0.132780 -0.395741 -1.103914 0.048 Uiso 1 1 calc R U . . .
C72" C 0.0680(4) -0.3442(4) -1.0452(3) 0.0427(17) Uani 1 1 d . . . . .
H72" H 0.086894 -0.308896 -1.053866 0.051 Uiso 1 1 calc R U . . .
C73" C -0.0168(4) -0.5026(3) -1.0073(2) 0.0267(11) Uani 1 1 d . . . . .
C74" C -0.1141(4) -0.5533(3) -0.9622(2) 0.0275(12) Uani 1 1 d . . . . .
H74A H -0.073826 -0.591675 -0.970137 0.033 Uiso 1 1 calc R U . . .
H74B H -0.155169 -0.554465 -0.978726 0.033 Uiso 1 1 calc R U . . .
C75" C -0.1446(4) -0.5481(3) -0.9057(2) 0.0279(11) Uani 1 1 d . . . . .
C76" C 0.0097(4) -0.1856(3) -0.8862(2) 0.0293(12) Uani 1 1 d . . . . .
H76A H 0.030660 -0.207525 -0.918005 0.035 Uiso 1 1 calc R U . . .
H76B H 0.037007 -0.208708 -0.861643 0.035 Uiso 1 1 calc R U . . .
C77" C 0.0226(4) -0.1205(3) -0.8919(3) 0.0406(17) Uani 1 1 d . . . . .
H77A H -0.005610 -0.097049 -0.915479 0.061 Uiso 1 1 calc R U . . .
H77B H 0.076457 -0.123331 -0.903933 0.061 Uiso 1 1 calc R U . . .
H77C H 0.005204 -0.099686 -0.860004 0.061 Uiso 1 1 calc R U . . .
C78" C -0.0625(4) -0.1891(3) -0.7815(2) 0.0295(12) Uani 1 1 d . . . . .
H78A H -0.089708 -0.159966 -0.754302 0.035 Uiso 1 1 calc R U . . .
H78B H -0.014198 -0.178580 -0.795983 0.035 Uiso 1 1 calc R U . . .
C79" C 0.0029(4) -0.3010(3) -0.7957(2) 0.0360(13) Uani 1 1 d . . . . .
H79A H 0.046116 -0.285532 -0.813697 0.043 Uiso 1 1 calc R U . . .
H79B H -0.025247 -0.308521 -0.819903 0.043 Uiso 1 1 calc R U . . .
C80" C 0.0318(4) -0.3616(3) -0.7694(2) 0.0335(12) Uani 1 1 d . . . . .
C81" C 0.0010(4) -0.4112(3) -0.7709(3) 0.0375(14) Uani 1 1 d . . . . .
H81" H -0.038343 -0.407689 -0.788064 0.045 Uiso 1 1 calc R U . . .
C82" C 0.0287(4) -0.4675(3) -0.7466(2) 0.0311(12) Uani 1 1 d . . . . .
C83" C 0.0888(4) -0.4723(3) -0.7222(3) 0.0335(14) Uani 1 1 d . . . . .
H83" H 0.111223 -0.510077 -0.708224 0.040 Uiso 1 1 calc R U . . .
C84" C 0.1138(4) -0.4195(3) -0.7196(2) 0.0298(12) Uani 1 1 d . . . . .
H84" H 0.150077 -0.420763 -0.700375 0.036 Uiso 1 1 calc R U . . .
C85" C 0.0881(4) -0.3661(3) -0.7436(3) 0.0419(16) Uani 1 1 d . . . . .
H85" H 0.108951 -0.332036 -0.742618 0.050 Uiso 1 1 calc R U . . .
C86" C 0.0031(4) -0.5241(3) -0.7486(2) 0.0284(12) Uani 1 1 d . . . . .
C87" C -0.0630(4) -0.5797(3) -0.7917(2) 0.0286(12) Uani 1 1 d . . . . .
H87A H -0.020874 -0.614386 -0.806429 0.034 Uiso 1 1 calc R U . . .
H87B H -0.087528 -0.593014 -0.759094 0.034 Uiso 1 1 calc R U . . .
C88" C -0.1171(4) -0.5628(3) -0.8232(2) 0.0280(11) Uani 1 1 d . . . . .
C89" C -0.2242(4) -0.1659(3) -0.7497(2) 0.0340(13) Uani 1 1 d . . . . .
H89A H -0.190576 -0.194899 -0.731292 0.041 Uiso 1 1 calc R U . . .
H89B H -0.271612 -0.179016 -0.745181 0.041 Uiso 1 1 calc R U . . .
C90" C -0.2422(4) -0.0991(3) -0.7281(3) 0.0388(16) Uani 1 1 d . . . . .
H90A H -0.278828 -0.070902 -0.744280 0.058 Uiso 1 1 calc R U . . .
H90B H -0.195711 -0.085177 -0.733861 0.058 Uiso 1 1 calc R U . . .
H90C H -0.263137 -0.099751 -0.692650 0.058 Uiso 1 1 calc R U . . .
C53" C -0.4083(7) -0.1985(6) -0.8371(5) 0.0362(14) Uani 0.521(7) 1 d . . P A 1
H53A H -0.384845 -0.213091 -0.871135 0.043 Uiso 0.521(7) 1 calc R U P A 1
H53B H -0.443715 -0.157643 -0.838381 0.043 Uiso 0.521(7) 1 calc R U P A 1
C54" C -0.4503(7) -0.2454(6) -0.8075(6) 0.0330(15) Uani 0.479(7) 1 d . . P A 1
C55" C -0.4223(8) -0.3052(7) -0.8077(6) 0.0333(17) Uani 0.479(7) 1 d . . P A 1
H55" H -0.371868 -0.321523 -0.824739 0.040 Uiso 0.479(7) 1 calc R U P A 1
C59" C -0.5279(8) -0.2202(7) -0.7777(6) 0.0338(18) Uani 0.479(7) 1 d . . P A 1
H59" H -0.548396 -0.177099 -0.773946 0.041 Uiso 0.479(7) 1 calc R U P A 1
C54B C -0.4523(7) -0.2402(6) -0.7728(5) 0.0330(15) Uani 0.521(7) 1 d . . P A 2
C53B C -0.4136(8) -0.1927(7) -0.7730(6) 0.0362(14) Uani 0.479(7) 1 d . . P A 2
H53C H -0.450017 -0.152322 -0.774381 0.043 Uiso 0.479(7) 1 calc R U P A 2
H53D H -0.397160 -0.194608 -0.741512 0.043 Uiso 0.479(7) 1 calc R U P A 2
C55B C -0.4204(8) -0.3012(6) -0.7809(6) 0.0333(17) Uani 0.521(7) 1 d . . P A 2
H55B H -0.367255 -0.315519 -0.784906 0.040 Uiso 0.521(7) 1 calc R U P A 2
C59B C -0.5344(7) -0.2242(7) -0.7528(6) 0.0338(18) Uani 0.521(7) 1 d . . P A 2
H59B H -0.559058 -0.184821 -0.738666 0.041 Uiso 0.521(7) 1 calc R U P A 2
P1D P -0.15311(10) -0.75545(8) -0.86753(6) 0.0296(4) Uani 1 1 d . . . . .
P2D P -0.11930(9) -0.76712(8) -0.77079(6) 0.0282(4) Uani 1 1 d . . . . .
P3D P 0.03913(10) -0.83406(8) -0.77230(6) 0.0302(4) Uani 1 1 d . . . . .
O1D O -0.1268(3) -0.6930(2) -0.86925(17) 0.0323(10) Uani 1 1 d . . . . .
H1D H -0.148198 -0.673141 -0.843211 0.049 Uiso 1 1 calc R U . . .
O2D O -0.2366(3) -0.7432(2) -0.85656(17) 0.0350(10) Uani 1 1 d . . . . .
O3D O -0.1095(3) -0.7917(2) -0.91400(16) 0.0341(10) Uani 1 1 d . . . . .
O4D O -0.1218(3) -0.7930(2) -0.82333(16) 0.0337(9) Uani 1 1 d . . . . .
O5D O -0.1506(3) -0.6992(2) -0.77039(17) 0.0336(10) Uani 1 1 d . . . . .
O6D O -0.1503(2) -0.8064(2) -0.73092(16) 0.0295(9) Uani 1 1 d . . . . .
O7D O -0.0322(3) -0.7769(2) -0.77710(17) 0.0341(9) Uani 1 1 d . . . . .
O8D O 0.0552(3) -0.8782(2) -0.81414(17) 0.0379(10) Uani 1 1 d . . . . .
O9D O 0.0274(2) -0.8588(2) -0.72092(15) 0.0299(9) Uani 1 1 d . . . . .
O10D O 0.1040(2) -0.7978(2) -0.78173(16) 0.0332(9) Uani 1 1 d . . . . .
O11D O 0.2147(3) -0.7256(2) -0.78185(17) 0.0389(10) Uani 1 1 d . . . . .
O12D O 0.1251(3) -0.7020(2) -0.65265(16) 0.0371(11) Uani 1 1 d . . . . .
H12I H 0.120275 -0.738234 -0.650057 0.056 Uiso 1 1 calc R U . . .
O13D O 0.2794(3) -0.7198(2) -0.69206(17) 0.0384(10) Uani 1 1 d . . . . .
H13F H 0.293018 -0.702977 -0.670722 0.058 Uiso 1 1 calc R U . . .
N1D N 0.2235(3) -0.6242(3) -0.7941(2) 0.0350(11) Uani 1 1 d . . . . .
N2D N 0.1708(3) -0.5574(3) -0.8470(2) 0.0403(12) Uani 1 1 d . . . . .
N3D N 0.2925(3) -0.5604(3) -0.7645(2) 0.0380(12) Uani 1 1 d . . . . .
N4D N 0.2751(3) -0.4606(3) -0.8018(2) 0.0412(13) Uani 1 1 d . . . . .
H4D H 0.286941 -0.425006 -0.804689 0.049 Uiso 1 1 calc R U . . .
N5D N 0.1963(4) -0.4280(3) -0.8601(2) 0.0465(14) Uani 1 1 d . . . . .
H5DA H 0.207669 -0.392264 -0.862718 0.056 Uiso 1 1 calc R U . . .
H5DB H 0.165569 -0.435458 -0.877289 0.056 Uiso 1 1 calc R U . . .
C1D C 0.0923(4) -0.7443(3) -0.7512(3) 0.0384(14) Uani 1 1 d . . . . .
H1DA H 0.054316 -0.746743 -0.720731 0.046 Uiso 1 1 calc R U . . .
H1DB H 0.072542 -0.706509 -0.769054 0.046 Uiso 1 1 calc R U . . .
C2D C 0.1638(4) -0.7408(3) -0.7380(2) 0.0343(12) Uani 1 1 d . . . . .
H2D H 0.188032 -0.780994 -0.724136 0.041 Uiso 1 1 calc R U . . .
C3D C 0.1521(4) -0.6892(3) -0.7020(2) 0.0333(11) Uani 1 1 d . . . . .
H3D H 0.115250 -0.652465 -0.711869 0.040 Uiso 1 1 calc R U . . .
C4D C 0.2306(4) -0.6758(3) -0.7142(2) 0.0365(11) Uani 1 1 d . . . . .
H4DA H 0.227882 -0.633371 -0.703741 0.044 Uiso 1 1 calc R U . . .
C5D C 0.2494(4) -0.6813(3) -0.7689(2) 0.0372(11) Uani 1 1 d . . . . .
H5D H 0.305274 -0.696208 -0.780201 0.045 Uiso 1 1 calc R U . . .
C6D C 0.2471(4) -0.5707(3) -0.7921(2) 0.0335(12) Uani 1 1 d . . . . .
C7D C 0.2138(4) -0.5320(4) -0.8256(3) 0.0420(14) Uani 1 1 d . . . . .
C8D C 0.2265(4) -0.4724(4) -0.8290(3) 0.0437(15) Uani 1 1 d . . . . .
C9D C 0.1802(4) -0.6124(3) -0.8282(2) 0.0376(13) Uani 1 1 d . . . . .
H9D H 0.158213 -0.642256 -0.837714 0.045 Uiso 1 1 calc R U . . .
C10D C 0.3025(4) -0.5015(3) -0.7726(3) 0.0412(15) Uani 1 1 d . . . . .
H10F H 0.333618 -0.490071 -0.754140 0.049 Uiso 1 1 calc R U . . .
P1E P -0.19767(10) -0.32988(8) -0.84728(6) 0.0313(4) Uani 1 1 d . . . . .
P2E P -0.22222(9) -0.32763(8) -0.94536(7) 0.0313(4) Uani 1 1 d . . . . .
P3E P -0.37303(12) -0.27632(11) -0.96727(8) 0.0256(4) Uani 0.721(3) 1 d . . P B
1
P3F P -0.3856(3) -0.2536(3) -0.9357(2) 0.0256(4) Uani 0.279(3) 1 d . . P B 2
O1E O -0.2162(3) -0.3959(2) -0.84142(17) 0.0315(10) Uani 1 1 d . . . . .
H1E H -0.209344 -0.411130 -0.869357 0.047 Uiso 1 1 calc R U . . .
O2E O -0.2416(2) -0.2943(2) -0.80268(17) 0.0330(10) Uani 1 1 d . . . . .
O3E O -0.1153(3) -0.3361(2) -0.86375(17) 0.0335(10) Uani 1 1 d . . . . .
O4E O -0.2415(3) -0.2987(2) -0.89200(17) 0.0337(9) Uani 1 1 d . . . . .
O5E O -0.1854(3) -0.3946(2) -0.94121(17) 0.0333(10) Uani 1 1 d . . . . .
O6E O -0.1849(3) -0.2885(2) -0.98205(17) 0.0357(10) Uani 1 1 d . . . . .
O11E O -0.5309(3) -0.4030(2) -0.93802(19) 0.0471(11) Uani 1 1 d . . . . .
O12E O -0.6562(3) -0.2832(3) -0.9062(2) 0.0568(14) Uani 1 1 d . . . . .
H12E H -0.661239 -0.304193 -0.928570 0.085 Uiso 1 1 calc R U . . .
O13E O -0.6778(3) -0.3600(3) -0.8301(2) 0.0521(13) Uani 1 1 d . . . . .
H13E H -0.702557 -0.324863 -0.836652 0.078 Uiso 1 1 calc R U . . .
O7E O -0.2994(4) -0.3264(3) -0.9596(2) 0.0300(10) Uani 0.721(3) 1 d . . P B 1
O8E O -0.3933(3) -0.2950(3) -1.0130(2) 0.0266(10) Uani 0.721(3) 1 d . . P B 1
O9E O -0.3626(4) -0.2134(3) -0.9633(2) 0.0314(11) Uani 0.721(3) 1 d . . P B 1
O10E O -0.4305(4) -0.2871(3) -0.9182(2) 0.0324(11) Uani 0.721(3) 1 d . . P B 1
O7F O -0.3199(10) -0.3124(8) -0.9402(7) 0.0300(10) Uani 0.279(3) 1 d . . P B 2
O8F O -0.3744(11) -0.2147(9) -0.9816(7) 0.0314(11) Uani 0.279(3) 1 d . . P B 2
O9F O -0.4013(8) -0.2220(7) -0.8937(5) 0.0266(10) Uani 0.279(3) 1 d . . P B 2
O10F O -0.4485(10) -0.2838(9) -0.9345(7) 0.0324(11) Uani 0.279(3) 1 d . . P B 2
N1E N -0.5850(3) -0.4766(3) -0.8948(2) 0.0472(12) Uani 1 1 d . . . . .
N2E N -0.5504(4) -0.5716(3) -0.8583(3) 0.0601(16) Uani 1 1 d . . . . .
N3E N -0.6585(4) -0.5010(3) -0.9498(3) 0.0550(15) Uani 1 1 d . . . . .
N4E N -0.6634(4) -0.6068(4) -0.9417(3) 0.0626(16) Uani 1 1 d . . . . .
H4E H -0.679449 -0.635736 -0.952616 0.075 Uiso 1 1 calc R U . . .
N5E N -0.6074(4) -0.6768(3) -0.8864(3) 0.0636(17) Uani 1 1 d . . . . .
H5EA H -0.580795 -0.685992 -0.863488 0.076 Uiso 1 1 calc R U . . .
H5EB H -0.625255 -0.704877 -0.896901 0.076 Uiso 1 1 calc R U . . .
C1F C -0.4512(4) -0.3465(3) -0.9176(3) 0.0422(14) Uani 1 1 d . . . . .
H1FA H -0.451794 -0.364835 -0.884374 0.051 Uiso 0.721(3) 1 calc R U P B 1
H1FB H -0.411543 -0.374773 -0.941111 0.051 Uiso 0.721(3) 1 calc R U P B 1
H1FC H -0.452553 -0.352193 -0.881920 0.051 Uiso 0.279(3) 1 calc R U P B 2
H1FD H -0.409840 -0.378554 -0.936598 0.051 Uiso 0.279(3) 1 calc R U P B 2
C2E C -0.5251(4) -0.3421(4) -0.9300(3) 0.0451(13) Uani 1 1 d . . . . .
H2E H -0.528591 -0.317196 -0.960711 0.054 Uiso 1 1 calc R U . . .
C3E C -0.5914(4) -0.3135(4) -0.8889(3) 0.0476(13) Uani 1 1 d . . . . .
H3E H -0.577378 -0.286298 -0.867424 0.057 Uiso 1 1 calc R U . . .
C4E C -0.6068(4) -0.3730(4) -0.8611(3) 0.0462(13) Uani 1 1 d . . . . .
H4EA H -0.567459 -0.390136 -0.841538 0.055 Uiso 1 1 calc R U . . .
C5E C -0.5952(4) -0.4155(4) -0.9053(3) 0.0493(14) Uani 1 1 d . . . . .
H5E H -0.639617 -0.401718 -0.921092 0.059 Uiso 1 1 calc R U . . .
C6E C -0.6158(4) -0.5155(4) -0.9137(3) 0.0473(13) Uani 1 1 d . . . . .
C7E C -0.5955(4) -0.5741(4) -0.8917(3) 0.0491(14) Uani 1 1 d . . . . .
C8E C -0.6205(5) -0.6202(4) -0.9053(3) 0.0550(15) Uani 1 1 d . . . . .
C9E C -0.5439(4) -0.5128(4) -0.8619(3) 0.0480(15) Uani 1 1 d . . . . .
H9E H -0.514674 -0.497496 -0.844165 0.058 Uiso 1 1 calc R U . . .
C10E C -0.6792(5) -0.5512(5) -0.9589(4) 0.065(2) Uani 1 1 d . . . . .
H10E H -0.710961 -0.544980 -0.981890 0.078 Uiso 1 1 calc R U . . .
O1S O -0.1684(3) -0.3038(2) -0.7231(2) 0.0511(14) Uani 1 1 d G . . . .
H1SA H -0.193658 -0.312901 -0.742102 0.077 Uiso 1 1 d G U . . .
H1SB H -0.160795 -0.334857 -0.704323 0.077 Uiso 1 1 d G U . . .
O2S O -0.1353(4) -0.4156(3) -0.6708(2) 0.0597(16) Uani 1 1 d G . . . .
H2SA H -0.150996 -0.438058 -0.647337 0.090 Uiso 1 1 d G U . . .
H2SB H -0.115042 -0.392950 -0.657706 0.090 Uiso 1 1 d G U . . .
O3S O -0.4022(4) -0.4238(3) -0.5119(2) 0.0610(16) Uani 1 1 d G . . . .
H3SA H -0.412897 -0.386862 -0.502114 0.092 Uiso 1 1 d G U . . .
H3SB H -0.441603 -0.436109 -0.499455 0.092 Uiso 1 1 d G U . . .
O4S O -0.4883(3) -0.1800(3) -0.2396(2) 0.0630(16) Uani 1 1 d G . . . .
H4SA H -0.496754 -0.200371 -0.213206 0.094 Uiso 1 1 d G U . . .
H4SB H -0.517674 -0.187195 -0.256459 0.094 Uiso 1 1 d G U . . .
O5S O -0.1319(4) -0.0838(3) -0.3373(2) 0.0658(17) Uani 1 1 d G . . . .
H5SA H -0.158745 -0.108340 -0.339132 0.099 Uiso 1 1 d G U . . .
H5SB H -0.141034 -0.075435 -0.306849 0.099 Uiso 1 1 d G U . . .
O6S O -0.1635(3) 0.0300(2) -0.38514(19) 0.0426(12) Uani 1 1 d . . . . .
H6SA H -0.185330 0.028101 -0.410980 0.064 Uiso 1 1 d . U . . .
H6SB H -0.166090 0.003800 -0.369050 0.064 Uiso 1 1 d . U . . .
O7S O -0.3951(4) -0.0884(3) -0.1768(2) 0.0718(19) Uani 1 1 d G . . . .
H7SA H -0.420426 -0.051006 -0.175016 0.108 Uiso 1 1 d G U . . .
H7SB H -0.420948 -0.106658 -0.154832 0.108 Uiso 1 1 d G U . . .
O8S O -0.3244(3) 0.0392(2) -0.17140(18) 0.0422(12) Uani 1 1 d G . . . .
H8SA H -0.305147 0.001233 -0.177413 0.063 Uiso 1 1 d G U . . .
H8SB H -0.370860 0.044410 -0.171154 0.063 Uiso 1 1 d G U . . .
O9S O -0.0219(3) 0.2075(2) -0.20294(17) 0.0428(12) Uani 1 1 d . . . . .
H9SA H -0.036810 0.245240 -0.209460 0.064 Uiso 1 1 d . U . . .
H9SB H 0.016080 0.192350 -0.221551 0.064 Uiso 1 1 d . U . . .
O10S O 0.0448(3) 0.3319(2) -0.19738(17) 0.0400(11) Uani 1 1 d . . . . .
H10G H -0.000431 0.329850 -0.202391 0.060 Uiso 1 1 d . U . . .
H10H H 0.070380 0.325041 -0.227700 0.060 Uiso 1 1 d . U . . .
O11S O 0.1571(4) 0.3818(3) -0.1343(2) 0.0669(17) Uani 1 1 d . . . . .
H11G H 0.190701 0.378981 -0.119160 0.100 Uiso 1 1 d . U . . .
H11H H 0.147500 0.422900 -0.142540 0.100 Uiso 1 1 d . U . . .
O12S O -0.2134(5) 0.3305(4) -0.0386(3) 0.091(2) Uani 1 1 d G . . . .
H12J H -0.183371 0.353830 -0.045399 0.136 Uiso 1 1 d G U . . .
H12K H -0.215808 0.318492 -0.066343 0.136 Uiso 1 1 d G U . . .
O13S O -0.0215(3) -0.4519(2) -0.87320(17) 0.0374(11) Uani 1 1 d G . . . .
H13G H -0.041231 -0.417479 -0.885010 0.056 Uiso 1 1 d G U . . .
H13H H -0.040888 -0.477310 -0.883716 0.056 Uiso 1 1 d G U . . .
O14S O -0.3315(3) -0.6295(2) -0.83446(19) 0.0430(12) Uani 1 1 d G . . . .
H14A H -0.305807 -0.665900 -0.842229 0.065 Uiso 1 1 d G U . . .
H14B H -0.374539 -0.633558 -0.819545 0.065 Uiso 1 1 d G U . . .
O15S O -0.1778(3) -0.7838(3) -0.99257(19) 0.0467(13) Uani 1 1 d G . . . .
H15A H -0.188365 -0.774109 -0.962357 0.070 Uiso 1 1 d G U . . .
H15B H -0.146262 -0.763551 -1.006046 0.070 Uiso 1 1 d G 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
O1X C15 1.209(8) . ?
O2X C28 1.261(8) . ?
O3X C41 1.249(8) . ?
O4X C60 1.260(8) . ?
O5X C73 1.264(7) . ?
O6X C86 1.251(8) . ?
N1X H1XC 0.9100 . ?
N1X H1XD 0.9100 . ?
N1X C7X 1.465(8) . ?
N1X C8X 1.495(8) . ?
N2X H2X 0.8800 . ?
N2X C15 1.369(8) . ?
N2X C16 1.462(8) . ?
N3X H3XC 0.9100 . ?
N3X H3XD 0.9100 . ?
N3X C20 1.500(8) . ?
N3X C21 1.453(8) . ?
N4X H4X 0.8800 . ?
N4X C28 1.251(8) . ?
N4X C29 1.475(8) . ?
N5X H5XC 0.9100 . ?
N5X H5XD 0.9100 . ?
N5X C33 1.506(8) . ?
N5X C34 1.503(8) . ?
N6X H6X 0.8800 . ?
N6X C41 1.358(8) . ?
N6X C42 1.478(8) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C52 1.557(8) . ?
N7 C53 1.506(8) . ?
N8 H8 0.8800 . ?
N8 C60 1.303(9) . ?
N8 C61 1.464(9) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C65 1.526(8) . ?
N9 C66 1.530(8) . ?
N10 H10 0.8800 . ?
N10 C73 1.328(8) . ?
N10 C74 1.474(8) . ?
N11 H11C 0.9100 . ?
N11 H11D 0.9100 . ?
N11 C78 1.559(8) . ?
N11 C79 1.471(9) . ?
N12 H12 0.8800 . ?
N12 C86 1.411(9) . ?
N12 C87 1.474(9) . ?
C1A C11 1.448(9) . ?
C1A C12 1.385(9) . ?
C1A C15 1.492(9) . ?
C1C H1C 0.9500 . ?
C1C C12 1.388(9) . ?
C1C C14 1.402(9) . ?
C1X C2X 1.392(9) . ?
C1X C6X 1.436(9) . ?
C1X C7X 1.527(8) . ?
C2X C3X 1.450(9) . ?
C2X C18 1.526(9) . ?
C3X C4X 1.381(10) . ?
C3X C20 1.504(10) . ?
C4X C5X 1.423(10) . ?
C4X C31 1.523(9) . ?
C5X C6X 1.421(8) . ?
C5X C33 1.519(9) . ?
C6X C44 1.502(9) . ?
C7X H7XC 0.9900 . ?
C7X H7XD 0.9900 . ?
C8X H8XC 0.9900 . ?
C8X H8XD 0.9900 . ?
C8X C9X 1.509(9) . ?
C9X C11 1.375(9) . ?
C9X C14 1.378(9) . ?
C11 H11 0.9500 . ?
C12 H12B 0.9500 . ?
C14 H14 0.9500 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.468(9) . ?
C17 C62 1.391(9) . ?
C17 C88 1.443(9) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.547(9) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.524(9) . ?
C22 C23 1.425(9) . ?
C22 C27 1.394(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(9) . ?
C24 C25 1.402(9) . ?
C24 C28 1.527(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.340(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.405(10) . ?
C27 H27 0.9500 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.542(9) . ?
C30 C62 1.410(9) . ?
C30 C75 1.360(9) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.485(10) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C35 1.518(9) . ?
C35 C36 1.408(9) . ?
C35 C40 1.366(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(9) . ?
C37 C38 1.421(10) . ?
C37 C41 1.481(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(10) . ?
C40 H40 0.9500 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.501(9) . ?
C43 C75 1.406(9) . ?
C43 C88 1.405(9) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.528(9) . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C46 C47 1.392(9) . ?
C46 C51 1.408(9) . ?
C46 C52 1.489(9) . ?
C47 C48 1.361(9) . ?
C47 C63 1.540(9) . ?
C48 C49 1.446(9) . ?
C48 C65 1.549(9) . ?
C49 C50 1.406(9) . ?
C49 C76 1.506(9) . ?
C50 C51 1.411(9) . ?
C50 C78 1.499(9) . ?
C51 C89 1.520(9) . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C53 H53E 0.9900 . ?
C53 H53F 0.9900 . ?
C53 C54 1.506(10) . ?
C54 C55 1.362(10) . ?
C54 C59 1.453(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.405(9) . ?
C56 C57 1.405(9) . ?
C56 C60 1.489(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.347(10) . ?
C59 H59 0.9500 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C61 C62 1.492(9) . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C63 C64 1.548(9) . ?
C64 H64D 0.9800 . ?
C64 H64E 0.9800 . ?
C64 H64F 0.9800 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 C67 1.521(9) . ?
C67 C68 1.421(9) . ?
C67 C72 1.424(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.334(9) . ?
C69 C70 1.403(9) . ?
C69 C73 1.496(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.355(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(10) . ?
C72 H72 0.9500 . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C74 C75 1.548(9) . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76 C77 1.547(8) . ?
C77 H77D 0.9800 . ?
C77 H77E 0.9800 . ?
C77 H77F 0.9800 . ?
C78 H78C 0.9900 . ?
C78 H78D 0.9900 . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 C80 1.515(10) . ?
C80 C81 1.397(10) . ?
C80 C85 1.385(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.438(10) . ?
C82 C83 1.426(9) . ?
C82 C86 1.452(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.400(10) . ?
C85 H85 0.9500 . ?
C87 H87C 0.9900 . ?
C87 H87D 0.9900 . ?
C87 C88 1.486(9) . ?
C89 H89C 0.9900 . ?
C89 H89D 0.9900 . ?
C89 C90 1.572(9) . ?
C90 H90D 0.9800 . ?
C90 H90E 0.9800 . ?
C90 H90F 0.9800 . ?
P1 O1 1.575(6) . ?
P1 O2 1.507(7) . ?
P1 O3 1.478(5) . ?
P1 O4 1.565(6) . ?
P2 O4 1.619(5) . ?
P2 O5 1.470(5) . ?
P2 O6 1.484(5) . ?
P2 O7 1.556(5) . ?
P3 O7 1.617(5) . ?
P3 O8 1.525(5) . ?
P3 O9 1.454(5) . ?
P3 O10 1.577(5) . ?
O1 H1 0.8400 . ?
O10 C1 1.470(9) . ?
O11 C2 1.460(8) . ?
O11 C5 1.422(9) . ?
O12 H12D 0.8400 . ?
O12 C3 1.420(9) . ?
O13 H13A 0.8400 . ?
O13 C4 1.329(10) . ?
N1 C5 1.464(9) . ?
N1 C6 1.408(10) . ?
N1 C9 1.369(10) . ?
N2 C7 1.371(11) . ?
N2 C9 1.293(9) . ?
N3 C6 1.308(10) . ?
N3 C10 1.344(10) . ?
N4 H4 0.8800 . ?
N4 C8 1.364(11) . ?
N4 C10 1.305(11) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C8 1.334(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.539(11) . ?
C2 H2 1.0000 . ?
C2 C3 1.518(11) . ?
C3 H3 1.0000 . ?
C3 C4 1.457(11) . ?
C4 H4A 1.0000 . ?
C4 C5 1.521(11) . ?
C5 H5 1.0000 . ?
C6 C7 1.423(11) . ?
C7 C8 1.426(11) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9500 . ?
P1A O1A 1.598(5) . ?
P1A O2A 1.476(5) . ?
P1A O3A 1.482(5) . ?
P1A O4A 1.640(5) . ?
P2A O4A 1.608(5) . ?
P2A O5A 1.478(5) . ?
P2A O6A 1.502(4) . ?
P2A O7A 1.626(5) . ?
P3A O7A 1.585(5) . ?
P3A O8A 1.486(5) . ?
P3A O9A 1.458(6) . ?
P3A O10A 1.556(6) . ?
O1A H1AA 0.8400 . ?
O10A C1G 1.425(9) . ?
O11A C2A 1.397(10) . ?
O11A C5A 1.431(9) . ?
O12A H12F 0.8400 . ?
O12A C3A 1.413(10) . ?
O13A H13B 0.8400 . ?
O13A C4A 1.381(9) . ?
N1A C5A 1.358(11) . ?
N1A C6A 1.385(11) . ?
N1A C9A 1.419(12) . ?
N2A C7A 1.425(12) . ?
N2A C9A 1.367(12) . ?
N3A C6A 1.310(11) . ?
N3A C10A 1.367(11) . ?
N4A H4AA 0.8800 . ?
N4A C8A 1.341(11) . ?
N4A C10A 1.311(11) . ?
N5A H5AA 0.8800 . ?
N5A H5AB 0.8800 . ?
N5A C8A 1.366(12) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C2A 1.557(10) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.523(11) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.540(11) . ?
C4A H4AB 1.0000 . ?
C4A C5A 1.575(12) . ?
C5A H5AC 1.0000 . ?
C6A C7A 1.398(13) . ?
C7A C8A 1.362(12) . ?
C9A H9AA 0.9500 . ?
C10A H10B 0.9500 . ?
O1X' C15' 1.222(8) . ?
O2X' C28' 1.218(8) . ?
O3X' C41' 1.264(7) . ?
O4X' C60' 1.242(8) . ?
O5X' C73' 1.283(8) . ?
O6X' C86' 1.249(8) . ?
N1X' H1XE 0.9100 . ?
N1X' H1XF 0.9100 . ?
N1X' C7X' 1.479(9) . ?
N1X' C8X' 1.480(9) . ?
N2X' H2X' 0.8800 . ?
N2X' C15' 1.328(8) . ?
N2X' C16' 1.450(7) . ?
N3X' H3XE 0.9100 . ?
N3X' H3XF 0.9100 . ?
N3X' C20' 1.484(9) . ?
N3X' C21' 1.479(9) . ?
N4X' H4X' 0.8800 . ?
N4X' C28' 1.297(8) . ?
N4X' C29' 1.466(8) . ?
N5X' H5XE 0.9100 . ?
N5X' H5XF 0.9100 . ?
N5X' C33' 1.488(8) . ?
N5X' C34' 1.514(7) . ?
N6X' H6X' 0.8800 . ?
N6X' C41' 1.345(8) . ?
N6X' C42' 1.476(8) . ?
N7' H7'A 0.9100 . ?
N7' H7'B 0.9100 . ?
N7' C52' 1.530(7) . ?
N7' C53' 1.459(8) . ?
N8' H8' 0.8800 . ?
N8' C60' 1.341(8) . ?
N8' C61' 1.443(8) . ?
N9' H9'A 0.9100 . ?
N9' H9'B 0.9100 . ?
N9' C65' 1.540(8) . ?
N9' C66' 1.512(8) . ?
N10' H10' 0.8800 . ?
N10' C73' 1.327(8) . ?
N10' C74' 1.500(7) . ?
N11' H11E 0.9100 . ?
N11' H11F 0.9100 . ?
N11' C78' 1.571(9) . ?
N11' C79' 1.459(9) . ?
N12' H12' 0.8800 . ?
N12' C86' 1.365(8) . ?
N12' C87' 1.508(8) . ?
C1X' C2X' 1.369(9) . ?
C1X' C6X' 1.467(9) . ?
C1X' C7X' 1.473(9) . ?
C2X' C3X' 1.419(9) . ?
C2X' C18' 1.531(9) . ?
C3X' C4X' 1.425(9) . ?
C3X' C20' 1.498(10) . ?
C4X' C5X' 1.423(9) . ?
C4X' C31' 1.495(9) . ?
C5X' C6X' 1.398(9) . ?
C5X' C33' 1.542(9) . ?
C6X' C44' 1.516(9) . ?
C7X' H7XE 0.9900 . ?
C7X' H7XF 0.9900 . ?
C8X' H8XE 0.9900 . ?
C8X' H8XF 0.9900 . ?
C8X' C9X' 1.506(9) . ?
C9X' C13 1.358(9) . ?
C9X' C14' 1.363(9) . ?
C11' C12' 1.403(9) . ?
C11' C13 1.422(9) . ?
C11' C15' 1.519(9) . ?
C12' H12C 0.9500 . ?
C12' C13' 1.415(9) . ?
C13 H13 0.9500 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.353(10) . ?
C14' H14' 0.9500 . ?
C16' H16E 0.9900 . ?
C16' H16F 0.9900 . ?
C16' C17' 1.452(8) . ?
C17' C62' 1.405(9) . ?
C17' C88' 1.488(9) . ?
C18' H18E 0.9900 . ?
C18' H18F 0.9900 . ?
C18' C19' 1.535(10) . ?
C19' H19G 0.9800 . ?
C19' H19H 0.9800 . ?
C19' H19I 0.9800 . ?
C20' H20E 0.9900 . ?
C20' H20F 0.9900 . ?
C21' H21E 0.9900 . ?
C21' H21F 0.9900 . ?
C21' C22' 1.512(9) . ?
C22' C23' 1.399(9) . ?
C22' C27' 1.424(9) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.370(10) . ?
C24' C25' 1.367(9) . ?
C24' C28' 1.517(9) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.369(9) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.422(10) . ?
C27' H27' 0.9500 . ?
C29' H29E 0.9900 . ?
C29' H29F 0.9900 . ?
C29' C30' 1.541(9) . ?
C30' C62' 1.416(8) . ?
C30' C75' 1.352(9) . ?
C31' H31E 0.9900 . ?
C31' H31F 0.9900 . ?
C31' C32' 1.488(10) . ?
C32' H32G 0.9800 . ?
C32' H32H 0.9800 . ?
C32' H32I 0.9800 . ?
C33' H33E 0.9900 . ?
C33' H33F 0.9900 . ?
C34' H34E 0.9900 . ?
C34' H34F 0.9900 . ?
C34' C35' 1.508(9) . ?
C35' C36' 1.406(9) . ?
C35' C40' 1.369(9) . ?
C36' H36' 0.9500 . ?
C36' C37' 1.394(9) . ?
C37' C38' 1.415(10) . ?
C37' C41' 1.453(9) . ?
C38' H38' 0.9500 . ?
C38' C39' 1.402(10) . ?
C39' H39' 0.9500 . ?
C39' C40' 1.378(10) . ?
C40' H40' 0.9500 . ?
C42' H42E 0.9900 . ?
C42' H42F 0.9900 . ?
C42' C43' 1.538(8) . ?
C43' C75' 1.440(9) . ?
C43' C88' 1.368(9) . ?
C44' H44E 0.9900 . ?
C44' H44F 0.9900 . ?
C44' C45' 1.517(10) . ?
C45' H45G 0.9800 . ?
C45' H45H 0.9800 . ?
C45' H45I 0.9800 . ?
C46' C47' 1.397(9) . ?
C46' C51' 1.401(9) . ?
C46' C52' 1.525(8) . ?
C47' C48' 1.378(9) . ?
C47' C63' 1.521(9) . ?
C48' C49' 1.429(8) . ?
C48' C65' 1.513(9) . ?
C49' C50' 1.393(9) . ?
C49' C76' 1.529(9) . ?
C50' C51' 1.411(9) . ?
C50' C78' 1.516(9) . ?
C51' C89' 1.513(9) . ?
C52' H52E 0.9900 . ?
C52' H52F 0.9900 . ?
C53' H53G 0.9900 . ?
C53' H53H 0.9900 . ?
C53' C54' 1.484(9) . ?
C54' C55' 1.418(9) . ?
C54' C59' 1.444(9) . ?
C55' H55' 0.9500 . ?
C55' C56' 1.418(9) . ?
C56' C57' 1.380(9) . ?
C56' C60' 1.493(10) . ?
C57' H57' 0.9500 . ?
C57' C58' 1.346(10) . ?
C58' H58' 0.9500 . ?
C58' C59' 1.365(9) . ?
C59' H59' 0.9500 . ?
C61' H61E 0.9900 . ?
C61' H61F 0.9900 . ?
C61' C62' 1.501(9) . ?
C63' H63E 0.9900 . ?
C63' H63F 0.9900 . ?
C63' C64' 1.555(9) . ?
C64' H64G 0.9800 . ?
C64' H64H 0.9800 . ?
C64' H64I 0.9800 . ?
C65' H65E 0.9900 . ?
C65' H65F 0.9900 . ?
C66' H66E 0.9900 . ?
C66' H66F 0.9900 . ?
C66' C67' 1.511(9) . ?
C67' C68' 1.400(9) . ?
C67' C72' 1.425(9) . ?
C68' H68' 0.9500 . ?
C68' C69' 1.332(9) . ?
C69' C70' 1.413(9) . ?
C69' C73' 1.500(8) . ?
C70' H70' 0.9500 . ?
C70' C71' 1.397(9) . ?
C71' H71' 0.9500 . ?
C71' C72' 1.367(10) . ?
C72' H72' 0.9500 . ?
C74' H74E 0.9900 . ?
C74' H74F 0.9900 . ?
C74' C75' 1.533(8) . ?
C76' H76E 0.9900 . ?
C76' H76F 0.9900 . ?
C76' C77' 1.537(8) . ?
C77' H77G 0.9800 . ?
C77' H77H 0.9800 . ?
C77' H77I 0.9800 . ?
C78' H78E 0.9900 . ?
C78' H78F 0.9900 . ?
C79' H79E 0.9900 . ?
C79' H79F 0.9900 . ?
C79' C80' 1.525(10) . ?
C80' C81' 1.335(10) . ?
C80' C85' 1.421(10) . ?
C81' H81' 0.9500 . ?
C81' C82' 1.386(9) . ?
C82' C83' 1.431(9) . ?
C82' C86' 1.463(9) . ?
C83' H83' 0.9500 . ?
C83' C84' 1.430(9) . ?
C84' H84' 0.9500 . ?
C84' C85' 1.333(10) . ?
C85' H85' 0.9500 . ?
C87' H87E 0.9900 . ?
C87' H87F 0.9900 . ?
C87' C88' 1.454(9) . ?
C89' H89E 0.9900 . ?
C89' H89F 0.9900 . ?
C89' C90' 1.590(9) . ?
C90' H90G 0.9800 . ?
C90' H90H 0.9800 . ?
C90' H90I 0.9800 . ?
P1B O1B 1.598(4) . ?
P1B O2B 1.503(5) . ?
P1B O3B 1.516(5) . ?
P1B O4B 1.617(5) . ?
P2B O4B 1.595(5) . ?
P2B O5B 1.490(5) . ?
P2B O6B 1.481(4) . ?
P2B O7B 1.553(5) . ?
P3B O7B 1.638(5) . ?
P3B O8B 1.488(5) . ?
P3B O9B 1.483(5) . ?
P3B O10B 1.587(5) . ?
O1B H1BA 0.8400 . ?
O10B C1B 1.479(9) . ?
O11B C2B 1.474(8) . ?
O11B C5B 1.397(9) . ?
O12B H12G 0.8400 . ?
O12B C3B 1.408(9) . ?
O13B H13C 0.8400 . ?
O13B C4B 1.395(10) . ?
N1B C5B 1.479(9) . ?
N1B C6B 1.379(9) . ?
N1B C9B 1.358(9) . ?
N2B C7B 1.396(9) . ?
N2B C9B 1.284(9) . ?
N3B C6B 1.356(9) . ?
N3B C10B 1.353(9) . ?
N4B H4B 0.8800 . ?
N4B C8B 1.402(9) . ?
N4B C10B 1.335(9) . ?
N5B H5BA 0.8800 . ?
N5B H5BB 0.8800 . ?
N5B C8B 1.304(9) . ?
C1B H1BB 0.9900 . ?
C1B H1BC 0.9900 . ?
C1B C2B 1.463(10) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.515(11) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.520(10) . ?
C4B H4BA 1.0000 . ?
C4B C5B 1.530(11) . ?
C5B H5BC 1.0000 . ?
C6B C7B 1.339(10) . ?
C7B C8B 1.390(10) . ?
C9B H9BA 0.9500 . ?
C10B H10C 0.9500 . ?
P1C O1C 1.587(4) . ?
P1C O2C 1.487(5) . ?
P1C O3C 1.478(4) . ?
P1C O4C 1.628(4) . ?
P2C O4C 1.613(4) . ?
P2C O5C 1.494(5) . ?
P2C O6C 1.488(4) . ?
P2C O7C 1.624(4) . ?
P3C O7C 1.604(5) . ?
P3C O8C 1.489(5) . ?
P3C O9C 1.481(5) . ?
P3C O10C 1.595(5) . ?
O1C H1CA 0.8400 . ?
O10C C1E 1.403(8) . ?
O11C C2C 1.440(9) . ?
O11C C5C 1.429(9) . ?
O12C H12H 0.8400 . ?
O12C C3C 1.457(6) . ?
O13C H13D 0.8400 . ?
O13C C4C 1.478(10) . ?
N1C C5C 1.445(10) . ?
N1C C6C 1.414(10) . ?
N1C C9C 1.337(10) . ?
N2C C7C 1.429(12) . ?
N2C C9C 1.281(11) . ?
N3C C6C 1.355(10) . ?
N3C C10C 1.294(10) . ?
N4C H4C 0.8800 . ?
N4C C8C 1.352(12) . ?
N4C C10C 1.332(11) . ?
N5C H5CA 0.8800 . ?
N5C H5CB 0.8800 . ?
N5C C8C 1.368(12) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C2C 1.466(10) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.543(10) . ?
C3C H3C 1.0000 . ?
C3C C4C 1.444(11) . ?
C4C H4CA 1.0000 . ?
C4C C5C 1.615(11) . ?
C5C H5C 1.0000 . ?
C6C C7C 1.382(12) . ?
C7C C8C 1.395(13) . ?
C9C H9C 0.9500 . ?
C10C H10D 0.9500 . ?
O1X" C15" 1.161(7) . ?
O2X" C28" 1.258(7) . ?
O3X" C41" 1.237(8) . ?
O4X" C60" 1.233(8) . ?
O5X" C73" 1.289(8) . ?
O6X" C86" 1.234(8) . ?
N1X" H1XA 0.9100 . ?
N1X" H1XB 0.9100 . ?
N1X" C7X" 1.506(8) . ?
N1X" C8X" 1.527(9) . ?
N2X" H2X" 0.8800 . ?
N2X" C15" 1.391(8) . ?
N2X" C16" 1.469(8) . ?
N3X" H3XA 0.9100 . ?
N3X" H3XB 0.9100 . ?
N3X" C20" 1.477(9) . ?
N3X" C21" 1.521(9) . ?
N4X" H4X" 0.8800 . ?
N4X" C28" 1.256(8) . ?
N4X" C29" 1.448(8) . ?
N5X" H5XA 0.9100 . ?
N5X" H5XB 0.9100 . ?
N5X" C33" 1.495(8) . ?
N5X" C34" 1.503(8) . ?
N6X" H6X" 0.8800 . ?
N6X" C41" 1.321(8) . ?
N6X" C42" 1.477(8) . ?
N7" H7"C 0.9100 . ?
N7" H7"D 0.9100 . ?
N7" H7"A 0.9100 . ?
N7" H7"B 0.9100 . ?
N7" C52" 1.549(8) . ?
N7" C53" 1.439(14) . ?
N7" C53B 1.384(15) . ?
N8" H8" 0.8800 . ?
N8" C60" 1.348(8) . ?
N8" C61" 1.447(8) . ?
N9" H9"A 0.9100 . ?
N9" H9"B 0.9100 . ?
N9" C65" 1.529(8) . ?
N9" C66" 1.493(8) . ?
N10" H10" 0.8800 . ?
N10" C73" 1.301(8) . ?
N10" C74" 1.493(8) . ?
N11" H11A 0.9100 . ?
N11" H11B 0.9100 . ?
N11" C78" 1.554(8) . ?
N11" C79" 1.444(9) . ?
N12" H12" 0.8800 . ?
N12" C86" 1.395(8) . ?
N12" C87" 1.460(8) . ?
C1X" C2X" 1.399(9) . ?
C1X" C6X" 1.409(9) . ?
C1X" C7X" 1.512(9) . ?
C2X" C3X" 1.416(9) . ?
C2X" C18" 1.527(9) . ?
C3X" C4X" 1.444(9) . ?
C3X" C20" 1.521(9) . ?
C4X" C5X" 1.390(9) . ?
C4X" C31" 1.530(9) . ?
C5X" C6X" 1.410(9) . ?
C5X" C33" 1.542(9) . ?
C6X" C44" 1.510(9) . ?
C7X" H7XA 0.9900 . ?
C7X" H7XB 0.9900 . ?
C8X" H8XA 0.9900 . ?
C8X" H8XB 0.9900 . ?
C8X" C9X" 1.487(10) . ?
C9X" C10X 1.381(9) . ?
C9X" C14" 1.402(9) . ?
C10X H10X 0.9500 . ?
C10X C11" 1.463(9) . ?
C11" C12" 1.390(9) . ?
C11" C15" 1.500(8) . ?
C12" H12A 0.9500 . ?
C12" C13" 1.401(9) . ?
C13" H13" 0.9500 . ?
C13" C14" 1.352(10) . ?
C14" H14" 0.9500 . ?
C16" H16A 0.9900 . ?
C16" H16B 0.9900 . ?
C16" C17" 1.495(9) . ?
C17" C62" 1.401(9) . ?
C17" C88" 1.448(9) . ?
C18" H18A 0.9900 . ?
C18" H18B 0.9900 . ?
C18" C19" 1.542(11) . ?
C19" H19A 0.9800 . ?
C19" H19B 0.9800 . ?
C19" H19C 0.9800 . ?
C20" H20A 0.9900 . ?
C20" H20B 0.9900 . ?
C21" H21A 0.9900 . ?
C21" H21B 0.9900 . ?
C21" C22" 1.511(10) . ?
C22" C23" 1.373(10) . ?
C22" C27" 1.385(10) . ?
C23" H23" 0.9500 . ?
C23" C24" 1.414(9) . ?
C24" C25" 1.324(9) . ?
C24" C28" 1.545(9) . ?
C25" H25" 0.9500 . ?
C25" C26" 1.395(9) . ?
C26" H26" 0.9500 . ?
C26" C27" 1.375(10) . ?
C27" H27" 0.9500 . ?
C29" H29A 0.9900 . ?
C29" H29B 0.9900 . ?
C29" C30" 1.570(9) . ?
C30" C62" 1.411(9) . ?
C30" C75" 1.343(9) . ?
C31" H31A 0.9900 . ?
C31" H31B 0.9900 . ?
C31" C32" 1.481(10) . ?
C32" H32A 0.9800 . ?
C32" H32B 0.9800 . ?
C32" H32C 0.9800 . ?
C33" H33A 0.9900 . ?
C33" H33B 0.9900 . ?
C34" H34A 0.9900 . ?
C34" H34B 0.9900 . ?
C34" C35" 1.519(9) . ?
C35" C36" 1.401(9) . ?
C35" C40" 1.331(11) . ?
C36" H36" 0.9500 . ?
C36" C37" 1.356(9) . ?
C37" C38" 1.407(11) . ?
C37" C41" 1.490(10) . ?
C38" H38" 0.9500 . ?
C38" C39" 1.360(12) . ?
C39" H39" 0.9500 . ?
C39" C40" 1.418(12) . ?
C40" H40" 0.9500 . ?
C42" H42A 0.9900 . ?
C42" H42B 0.9900 . ?
C42" C43" 1.541(9) . ?
C43" C75" 1.431(9) . ?
C43" C88" 1.393(9) . ?
C44" H44A 0.9900 . ?
C44" H44B 0.9900 . ?
C44" C45" 1.538(9) . ?
C45" H45A 0.9800 . ?
C45" H45B 0.9800 . ?
C45" H45C 0.9800 . ?
C46" C47" 1.363(9) . ?
C46" C51" 1.402(9) . ?
C46" C52" 1.516(9) . ?
C47" C48" 1.389(9) . ?
C47" C63" 1.550(9) . ?
C48" C49" 1.442(9) . ?
C48" C65" 1.508(9) . ?
C49" C50" 1.411(9) . ?
C49" C76" 1.515(9) . ?
C50" C51" 1.384(9) . ?
C50" C78" 1.500(9) . ?
C51" C89" 1.537(9) . ?
C52" H52A 0.9900 . ?
C52" H52B 0.9900 . ?
C56" C57" 1.376(9) . ?
C56" C60" 1.500(10) . ?
C56" C55" 1.402(15) . ?
C56" C55B 1.468(15) . ?
C57" H57" 0.9500 . ?
C57" C58" 1.389(10) . ?
C58" H58" 0.9500 . ?
C58" H58A 0.9500 . ?
C58" C59" 1.445(16) . ?
C58" C59B 1.251(15) . ?
C61" H61A 0.9900 . ?
C61" H61B 0.9900 . ?
C61" C62" 1.519(9) . ?
C63" H63A 0.9900 . ?
C63" H63B 0.9900 . ?
C63" C64" 1.539(9) . ?
C64" H64A 0.9800 . ?
C64" H64B 0.9800 . ?
C64" H64C 0.9800 . ?
C65" H65A 0.9900 . ?
C65" H65B 0.9900 . ?
C66" H66A 0.9900 . ?
C66" H66B 0.9900 . ?
C66" C67" 1.535(9) . ?
C67" C68" 1.392(9) . ?
C67" C72" 1.432(9) . ?
C68" H68" 0.9500 . ?
C68" C69" 1.318(9) . ?
C69" C70" 1.456(9) . ?
C69" C73" 1.474(9) . ?
C70" H70" 0.9500 . ?
C70" C71" 1.370(10) . ?
C71" H71" 0.9500 . ?
C71" C72" 1.380(10) . ?
C72" H72" 0.9500 . ?
C74" H74A 0.9900 . ?
C74" H74B 0.9900 . ?
C74" C75" 1.553(8) . ?
C76" H76A 0.9900 . ?
C76" H76B 0.9900 . ?
C76" C77" 1.540(8) . ?
C77" H77A 0.9800 . ?
C77" H77B 0.9800 . ?
C77" H77C 0.9800 . ?
C78" H78A 0.9900 . ?
C78" H78B 0.9900 . ?
C79" H79A 0.9900 . ?
C79" H79B 0.9900 . ?
C79" C80" 1.540(9) . ?
C80" C81" 1.390(10) . ?
C80" C85" 1.386(10) . ?
C81" H81" 0.9500 . ?
C81" C82" 1.432(9) . ?
C82" C83" 1.423(9) . ?
C82" C86" 1.479(9) . ?
C83" H83" 0.9500 . ?
C83" C84" 1.396(9) . ?
C84" H84" 0.9500 . ?
C84" C85" 1.371(10) . ?
C85" H85" 0.9500 . ?
C87" H87A 0.9900 . ?
C87" H87B 0.9900 . ?
C87" C88" 1.453(9) . ?
C89" H89A 0.9900 . ?
C89" H89B 0.9900 . ?
C89" C90" 1.578(10) . ?
C90" H90A 0.9800 . ?
C90" H90B 0.9800 . ?
C90" H90C 0.9800 . ?
C53" H53A 0.9900 . ?
C53" H53B 0.9900 . ?
C53" C54" 1.568(18) . ?
C54" C55" 1.314(19) . ?
C54" C59" 1.50(2) . ?
C55" H55" 0.9500 . ?
C59" H59" 0.9500 . ?
C54B C53B 1.441(19) . ?
C54B C55B 1.359(19) . ?
C54B C59B 1.476(18) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C55B H55B 0.9500 . ?
C59B H59B 0.9500 . ?
P1D O1D 1.601(5) . ?
P1D O2D 1.485(5) . ?
P1D O3D 1.525(5) . ?
P1D O4D 1.588(5) . ?
P2D O4D 1.623(5) . ?
P2D O5D 1.489(5) . ?
P2D O6D 1.490(4) . ?
P2D O7D 1.565(5) . ?
P3D O7D 1.626(5) . ?
P3D O8D 1.504(5) . ?
P3D O9D 1.497(4) . ?
P3D O10D 1.604(5) . ?
O1D H1D 0.8400 . ?
O10D C1D 1.457(8) . ?
O11D C2D 1.459(8) . ?
O11D C5D 1.427(8) . ?
O12D H12I 0.8400 . ?
O12D C3D 1.398(8) . ?
O13D H13F 0.8400 . ?
O13D C4D 1.384(9) . ?
N1D C5D 1.450(9) . ?
N1D C6D 1.394(9) . ?
N1D C9D 1.357(9) . ?
N2D C7D 1.352(9) . ?
N2D C9D 1.302(9) . ?
N3D C6D 1.339(9) . ?
N3D C10D 1.385(9) . ?
N4D H4D 0.8800 . ?
N4D C8D 1.392(10) . ?
N4D C10D 1.274(9) . ?
N5D H5DA 0.8800 . ?
N5D H5DB 0.8800 . ?
N5D C8D 1.375(10) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.493(10) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.521(9) . ?
C3D H3D 1.0000 . ?
C3D C4D 1.543(10) . ?
C4D H4DA 1.0000 . ?
C4D C5D 1.492(9) . ?
C5D H5D 1.0000 . ?
C6D C7D 1.381(10) . ?
C7D C8D 1.417(11) . ?
C9D H9D 0.9500 . ?
C10D H10F 0.9500 . ?
P1E O1E 1.603(5) . ?
P1E O2E 1.480(5) . ?
P1E O3E 1.488(5) . ?
P1E O4E 1.667(5) . ?
P2E O4E 1.589(5) . ?
P2E O5E 1.497(5) . ?
P2E O6E 1.487(5) . ?
P2E O7E 1.581(7) . ?
P2E O7F 1.754(17) . ?
P3E O7E 1.590(7) . ?
P3E O8E 1.520(6) . ?
P3E O9E 1.494(7) . ?
P3E O10E 1.594(7) . ?
P3F O7F 1.549(19) . ?
P3F O8F 1.515(18) . ?
P3F O9F 1.341(17) . ?
P3F O10F 1.505(19) . ?
O1E H1E 0.8400 . ?
O11E C2E 1.437(9) . ?
O11E C5E 1.426(9) . ?
O12E H12E 0.8400 . ?
O12E C3E 1.406(10) . ?
O13E H13E 0.8400 . ?
O13E C4E 1.389(9) . ?
O10E C1F 1.482(10) . ?
O10F C1F 1.47(2) . ?
N1E C5E 1.360(10) . ?
N1E C6E 1.354(10) . ?
N1E C9E 1.417(11) . ?
N2E C7E 1.404(11) . ?
N2E C9E 1.356(10) . ?
N3E C6E 1.397(11) . ?
N3E C10E 1.340(11) . ?
N4E H4E 0.8800 . ?
N4E C8E 1.404(12) . ?
N4E C10E 1.299(12) . ?
N5E H5EA 0.8800 . ?
N5E H5EB 0.8800 . ?
N5E C8E 1.332(11) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F H1FC 0.9900 . ?
C1F H1FD 0.9900 . ?
C1F C2E 1.485(10) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.524(11) . ?
C3E H3E 1.0000 . ?
C3E C4E 1.566(11) . ?
C4E H4EA 1.0000 . ?
C4E C5E 1.549(11) . ?
C5E H5E 1.0000 . ?
C6E C7E 1.416(12) . ?
C7E C8E 1.349(11) . ?
C9E H9E 0.9500 . ?
C10E H10E 0.9500 . ?
O1S H1SA 0.8500 . ?
O1S H1SB 0.8503 . ?
O2S H2SA 0.8501 . ?
O2S H2SB 0.8496 . ?
O3S H3SA 0.8505 . ?
O3S H3SB 0.8514 . ?
O4S H4SA 0.8505 . ?
O4S H4SB 0.8488 . ?
O5S H5SA 0.8494 . ?
O5S H5SB 0.8510 . ?
O6S H6SA 0.913(5) . ?
O6S H6SB 0.725(5) . ?
O7S H7SA 0.8505 . ?
O7S H7SB 0.8499 . ?
O8S H8SA 0.8489 . ?
O8S H8SB 0.8496 . ?
O9S H9SA 0.845(5) . ?
O9S H9SB 0.792(5) . ?
O10S H10G 0.905(5) . ?
O10S H10H 0.876(4) . ?
O11S H11G 0.821(7) . ?
O11S H11H 0.921(6) . ?
O12S H12J 0.8508 . ?
O12S H12K 0.8499 . ?
O13S H13G 0.8496 . ?
O13S H13H 0.8486 . ?
O14S H14A 0.8493 . ?
O14S H14B 0.8496 . ?
O15S H15A 0.8497 . ?
O15S H15B 0.8493 . ?

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
H1XC N1X H1XD 107.3 . . ?
C7X N1X H1XC 108.0 . . ?
C7X N1X H1XD 108.0 . . ?
C7X N1X C8X 117.2(5) . . ?
C8X N1X H1XC 108.0 . . ?
C8X N1X H1XD 108.0 . . ?
C15 N2X H2X 119.3 . . ?
C15 N2X C16 121.4(5) . . ?
C16 N2X H2X 119.3 . . ?
H3XC N3X H3XD 107.7 . . ?
C20 N3X H3XC 108.9 . . ?
C20 N3X H3XD 108.9 . . ?
C21 N3X H3XC 108.9 . . ?
C21 N3X H3XD 108.9 . . ?
C21 N3X C20 113.2(6) . . ?
C28 N4X H4X 119.6 . . ?
C28 N4X C29 120.7(6) . . ?
C29 N4X H4X 119.6 . . ?
H5XC N5X H5XD 108.1 . . ?
C33 N5X H5XC 109.6 . . ?
C33 N5X H5XD 109.6 . . ?
C34 N5X H5XC 109.6 . . ?
C34 N5X H5XD 109.6 . . ?
C34 N5X C33 110.5(5) . . ?
C41 N6X H6X 121.5 . . ?
C41 N6X C42 117.0(5) . . ?
C42 N6X H6X 121.5 . . ?
H7A N7 H7B 108.0 . . ?
C52 N7 H7A 109.4 . . ?
C52 N7 H7B 109.4 . . ?
C53 N7 H7A 109.4 . . ?
C53 N7 H7B 109.4 . . ?
C53 N7 C52 111.0(5) . . ?
C60 N8 H8 120.5 . . ?
C60 N8 C61 119.1(6) . . ?
C61 N8 H8 120.5 . . ?
H9A N9 H9B 107.8 . . ?
C65 N9 H9A 109.1 . . ?
C65 N9 H9B 109.1 . . ?
C65 N9 C66 112.5(5) . . ?
C66 N9 H9A 109.1 . . ?
C66 N9 H9B 109.1 . . ?
C73 N10 H10 118.4 . . ?
C73 N10 C74 123.1(5) . . ?
C74 N10 H10 118.4 . . ?
H11C N11 H11D 107.8 . . ?
C78 N11 H11C 109.1 . . ?
C78 N11 H11D 109.1 . . ?
C79 N11 H11C 109.1 . . ?
C79 N11 H11D 109.1 . . ?
C79 N11 C78 112.6(5) . . ?
C86 N12 H12 120.0 . . ?
C86 N12 C87 119.9(6) . . ?
C87 N12 H12 120.0 . . ?
C11 C1A C15 122.7(5) . . ?
C12 C1A C11 119.4(6) . . ?
C12 C1A C15 117.6(6) . . ?
C12 C1C H1C 119.9 . . ?
C12 C1C C14 120.2(6) . . ?
C14 C1C H1C 119.9 . . ?
C2X C1X C6X 121.6(5) . . ?
C2X C1X C7X 120.9(6) . . ?
C6X C1X C7X 117.5(5) . . ?
C1X C2X C3X 118.7(6) . . ?
C1X C2X C18 121.8(6) . . ?
C3X C2X C18 119.3(6) . . ?
C2X C3X C20 118.1(6) . . ?
C4X C3X C2X 120.9(6) . . ?
C4X C3X C20 120.9(6) . . ?
C3X C4X C5X 119.5(6) . . ?
C3X C4X C31 122.7(6) . . ?
C5X C4X C31 117.6(6) . . ?
C4X C5X C33 119.8(6) . . ?
C6X C5X C4X 121.4(6) . . ?
C6X C5X C33 118.8(6) . . ?
C1X C6X C44 120.3(5) . . ?
C5X C6X C1X 117.7(6) . . ?
C5X C6X C44 121.9(6) . . ?
N1X C7X C1X 115.2(5) . . ?
N1X C7X H7XC 108.5 . . ?
N1X C7X H7XD 108.5 . . ?
C1X C7X H7XC 108.5 . . ?
C1X C7X H7XD 108.5 . . ?
H7XC C7X H7XD 107.5 . . ?
N1X C8X H8XC 108.4 . . ?
N1X C8X H8XD 108.4 . . ?
N1X C8X C9X 115.5(5) . . ?
H8XC C8X H8XD 107.5 . . ?
C9X C8X H8XC 108.4 . . ?
C9X C8X H8XD 108.4 . . ?
C11 C9X C8X 118.7(6) . . ?
C11 C9X C14 122.7(6) . . ?
C14 C9X C8X 118.6(6) . . ?
C1A C11 H11 121.1 . . ?
C9X C11 C1A 117.8(6) . . ?
C9X C11 H11 121.1 . . ?
C1A C12 C1C 120.6(6) . . ?
C1A C12 H12B 119.7 . . ?
C1C C12 H12B 119.7 . . ?
C1C C14 H14 120.5 . . ?
C9X C14 C1C 119.0(6) . . ?
C9X C14 H14 120.5 . . ?
O1X C15 N2X 122.2(6) . . ?
O1X C15 C1A 121.6(6) . . ?
N2X C15 C1A 116.2(6) . . ?
N2X C16 H16C 109.2 . . ?
N2X C16 H16D 109.2 . . ?
N2X C16 C17 112.2(5) . . ?
H16C C16 H16D 107.9 . . ?
C17 C16 H16C 109.2 . . ?
C17 C16 H16D 109.2 . . ?
C62 C17 C16 120.0(6) . . ?
C62 C17 C88 119.6(6) . . ?
C88 C17 C16 120.4(6) . . ?
C2X C18 H18C 109.6 . . ?
C2X C18 H18D 109.6 . . ?
C2X C18 C19 110.3(6) . . ?
H18C C18 H18D 108.1 . . ?
C19 C18 H18C 109.6 . . ?
C19 C18 H18D 109.6 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
N3X C20 C3X 116.8(6) . . ?
N3X C20 H20C 108.1 . . ?
N3X C20 H20D 108.1 . . ?
C3X C20 H20C 108.1 . . ?
C3X C20 H20D 108.1 . . ?
H20C C20 H20D 107.3 . . ?
N3X C21 H21C 109.2 . . ?
N3X C21 H21D 109.2 . . ?
N3X C21 C22 112.3(6) . . ?
H21C C21 H21D 107.9 . . ?
C22 C21 H21C 109.2 . . ?
C22 C21 H21D 109.2 . . ?
C23 C22 C21 119.5(6) . . ?
C27 C22 C21 122.1(6) . . ?
C27 C22 C23 118.4(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 119.1(6) . . ?
C23 C24 C28 121.3(6) . . ?
C25 C24 C28 119.6(6) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.2(7) . . ?
C26 C25 H25 118.4 . . ?
C25 C26 H26 121.1 . . ?
C25 C26 C27 117.8(7) . . ?
C27 C26 H26 121.1 . . ?
C22 C27 C26 121.5(7) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
O2X C28 C24 117.5(6) . . ?
N4X C28 O2X 124.6(6) . . ?
N4X C28 C24 117.7(6) . . ?
N4X C29 H29C 109.6 . . ?
N4X C29 H29D 109.6 . . ?
N4X C29 C30 110.3(5) . . ?
H29C C29 H29D 108.1 . . ?
C30 C29 H29C 109.6 . . ?
C30 C29 H29D 109.6 . . ?
C62 C30 C29 117.1(6) . . ?
C75 C30 C29 122.6(6) . . ?
C75 C30 C62 120.0(6) . . ?
C4X C31 H31C 108.3 . . ?
C4X C31 H31D 108.3 . . ?
H31C C31 H31D 107.4 . . ?
C32 C31 C4X 115.8(6) . . ?
C32 C31 H31C 108.3 . . ?
C32 C31 H31D 108.3 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
N5X C33 C5X 109.9(5) . . ?
N5X C33 H33C 109.7 . . ?
N5X C33 H33D 109.7 . . ?
C5X C33 H33C 109.7 . . ?
C5X C33 H33D 109.7 . . ?
H33C C33 H33D 108.2 . . ?
N5X C34 H34C 109.0 . . ?
N5X C34 H34D 109.0 . . ?
N5X C34 C35 113.0(5) . . ?
H34C C34 H34D 107.8 . . ?
C35 C34 H34C 109.0 . . ?
C35 C34 H34D 109.0 . . ?
C36 C35 C34 120.3(6) . . ?
C40 C35 C34 119.9(6) . . ?
C40 C35 C36 119.4(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(6) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 118.7(6) . . ?
C36 C37 C41 125.5(6) . . ?
C38 C37 C41 115.8(6) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.8(7) . . ?
C40 C39 H39 120.6 . . ?
C35 C40 C39 122.0(7) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
O3X C41 N6X 120.1(6) . . ?
O3X C41 C37 121.4(6) . . ?
N6X C41 C37 118.5(6) . . ?
N6X C42 H42C 109.4 . . ?
N6X C42 H42D 109.4 . . ?
N6X C42 C43 111.3(5) . . ?
H42C C42 H42D 108.0 . . ?
C43 C42 H42C 109.4 . . ?
C43 C42 H42D 109.4 . . ?
C75 C43 C42 120.6(6) . . ?
C88 C43 C42 120.3(6) . . ?
C88 C43 C75 119.1(6) . . ?
C6X C44 H44C 109.6 . . ?
C6X C44 H44D 109.6 . . ?
C6X C44 C45 110.5(5) . . ?
H44C C44 H44D 108.1 . . ?
C45 C44 H44C 109.6 . . ?
C45 C44 H44D 109.6 . . ?
C44 C45 H45D 109.5 . . ?
C44 C45 H45E 109.5 . . ?
C44 C45 H45F 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C47 C46 C51 120.2(6) . . ?
C47 C46 C52 120.6(6) . . ?
C51 C46 C52 119.2(5) . . ?
C46 C47 C63 118.3(6) . . ?
C48 C47 C46 120.8(6) . . ?
C48 C47 C63 120.5(5) . . ?
C47 C48 C49 121.4(6) . . ?
C47 C48 C65 120.4(6) . . ?
C49 C48 C65 118.0(5) . . ?
C48 C49 C76 120.7(5) . . ?
C50 C49 C48 117.0(6) . . ?
C50 C49 C76 121.6(6) . . ?
C49 C50 C51 121.3(6) . . ?
C49 C50 C78 119.7(6) . . ?
C51 C50 C78 118.9(6) . . ?
C46 C51 C50 119.2(6) . . ?
C46 C51 C89 119.9(6) . . ?
C50 C51 C89 120.9(6) . . ?
N7 C52 H52C 109.3 . . ?
N7 C52 H52D 109.3 . . ?
C46 C52 N7 111.5(5) . . ?
C46 C52 H52C 109.3 . . ?
C46 C52 H52D 109.3 . . ?
H52C C52 H52D 108.0 . . ?
N7 C53 H53E 109.2 . . ?
N7 C53 H53F 109.2 . . ?
H53E C53 H53F 107.9 . . ?
C54 C53 N7 111.9(6) . . ?
C54 C53 H53E 109.2 . . ?
C54 C53 H53F 109.2 . . ?
C55 C54 C53 126.3(6) . . ?
C55 C54 C59 118.8(6) . . ?
C59 C54 C53 114.9(6) . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.3(6) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C60 124.3(6) . . ?
C57 C56 C55 117.1(7) . . ?
C57 C56 C60 118.4(6) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.3(6) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(7) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 H59 120.4 . . ?
C58 C59 C54 119.2(7) . . ?
C58 C59 H59 120.4 . . ?
O4X C60 N8 119.7(7) . . ?
O4X C60 C56 118.2(6) . . ?
N8 C60 C56 122.1(6) . . ?
N8 C61 H61C 108.7 . . ?
N8 C61 H61D 108.7 . . ?
N8 C61 C62 114.2(5) . . ?
H61C C61 H61D 107.6 . . ?
C62 C61 H61C 108.7 . . ?
C62 C61 H61D 108.7 . . ?
C17 C62 C30 119.9(6) . . ?
C17 C62 C61 120.2(6) . . ?
C30 C62 C61 119.8(6) . . ?
C47 C63 H63C 109.3 . . ?
C47 C63 H63D 109.3 . . ?
C47 C63 C64 111.7(6) . . ?
H63C C63 H63D 107.9 . . ?
C64 C63 H63C 109.3 . . ?
C64 C63 H63D 109.3 . . ?
C63 C64 H64D 109.5 . . ?
C63 C64 H64E 109.5 . . ?
C63 C64 H64F 109.5 . . ?
H64D C64 H64E 109.5 . . ?
H64D C64 H64F 109.5 . . ?
H64E C64 H64F 109.5 . . ?
N9 C65 C48 113.4(5) . . ?
N9 C65 H65C 108.9 . . ?
N9 C65 H65D 108.9 . . ?
C48 C65 H65C 108.9 . . ?
C48 C65 H65D 108.9 . . ?
H65C C65 H65D 107.7 . . ?
N9 C66 H66C 109.7 . . ?
N9 C66 H66D 109.7 . . ?
H66C C66 H66D 108.2 . . ?
C67 C66 N9 109.8(5) . . ?
C67 C66 H66C 109.7 . . ?
C67 C66 H66D 109.7 . . ?
C68 C67 C66 121.7(5) . . ?
C68 C67 C72 117.8(6) . . ?
C72 C67 C66 120.4(6) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 C67 122.2(6) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C70 119.6(6) . . ?
C68 C69 C73 123.3(6) . . ?
C70 C69 C73 117.0(6) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.7(7) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 118.6 . . ?
C70 C71 C72 122.8(7) . . ?
C72 C71 H71 118.6 . . ?
C67 C72 H72 121.1 . . ?
C71 C72 C67 117.9(6) . . ?
C71 C72 H72 121.1 . . ?
O5X C73 N10 122.7(6) . . ?
O5X C73 C69 120.1(5) . . ?
N10 C73 C69 117.2(5) . . ?
N10 C74 H74C 109.5 . . ?
N10 C74 H74D 109.5 . . ?
N10 C74 C75 110.6(5) . . ?
H74C C74 H74D 108.1 . . ?
C75 C74 H74C 109.5 . . ?
C75 C74 H74D 109.5 . . ?
C30 C75 C43 122.0(6) . . ?
C30 C75 C74 119.4(6) . . ?
C43 C75 C74 118.6(6) . . ?
C49 C76 H76C 109.6 . . ?
C49 C76 H76D 109.6 . . ?
C49 C76 C77 110.5(5) . . ?
H76C C76 H76D 108.1 . . ?
C77 C76 H76C 109.6 . . ?
C77 C76 H76D 109.6 . . ?
C76 C77 H77D 109.5 . . ?
C76 C77 H77E 109.5 . . ?
C76 C77 H77F 109.5 . . ?
H77D C77 H77E 109.5 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
N11 C78 H78C 109.1 . . ?
N11 C78 H78D 109.1 . . ?
C50 C78 N11 112.6(5) . . ?
C50 C78 H78C 109.1 . . ?
C50 C78 H78D 109.1 . . ?
H78C C78 H78D 107.8 . . ?
N11 C79 H79C 109.6 . . ?
N11 C79 H79D 109.6 . . ?
N11 C79 C80 110.2(5) . . ?
H79C C79 H79D 108.1 . . ?
C80 C79 H79C 109.6 . . ?
C80 C79 H79D 109.6 . . ?
C81 C80 C79 118.3(6) . . ?
C85 C80 C79 120.6(6) . . ?
C85 C80 C81 121.1(7) . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(6) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 C86 125.6(6) . . ?
C83 C82 C81 117.1(6) . . ?
C83 C82 C86 117.2(6) . . ?
C82 C83 H83 120.5 . . ?
C84 C83 C82 119.0(7) . . ?
C84 C83 H83 120.5 . . ?
C83 C84 H84 118.3 . . ?
C83 C84 C85 123.4(7) . . ?
C85 C84 H84 118.3 . . ?
C80 C85 C84 117.8(7) . . ?
C80 C85 H85 121.1 . . ?
C84 C85 H85 121.1 . . ?
O6X C86 N12 121.3(6) . . ?
O6X C86 C82 123.4(6) . . ?
N12 C86 C82 115.3(6) . . ?
N12 C87 H87C 110.0 . . ?
N12 C87 H87D 110.0 . . ?
N12 C87 C88 108.5(5) . . ?
H87C C87 H87D 108.4 . . ?
C88 C87 H87C 110.0 . . ?
C88 C87 H87D 110.0 . . ?
C17 C88 C87 120.9(6) . . ?
C43 C88 C17 119.0(6) . . ?
C43 C88 C87 120.0(6) . . ?
C51 C89 H89C 109.7 . . ?
C51 C89 H89D 109.7 . . ?
C51 C89 C90 109.9(5) . . ?
H89C C89 H89D 108.2 . . ?
C90 C89 H89C 109.7 . . ?
C90 C89 H89D 109.7 . . ?
C89 C90 H90D 109.5 . . ?
C89 C90 H90E 109.5 . . ?
C89 C90 H90F 109.5 . . ?
H90D C90 H90E 109.5 . . ?
H90D C90 H90F 109.5 . . ?
H90E C90 H90F 109.5 . . ?
O2 P1 O1 113.3(4) . . ?
O2 P1 O4 105.9(4) . . ?
O3 P1 O1 109.0(3) . . ?
O3 P1 O2 114.8(3) . . ?
O3 P1 O4 108.3(3) . . ?
O4 P1 O1 104.8(3) . . ?
O5 P2 O4 108.4(3) . . ?
O5 P2 O6 120.4(3) . . ?
O5 P2 O7 105.3(3) . . ?
O6 P2 O4 108.7(3) . . ?
O6 P2 O7 112.9(3) . . ?
O7 P2 O4 99.1(3) . . ?
O8 P3 O7 108.2(3) . . ?
O8 P3 O10 107.5(3) . . ?
O9 P3 O7 110.1(3) . . ?
O9 P3 O8 118.8(3) . . ?
O9 P3 O10 110.9(3) . . ?
O10 P3 O7 99.5(3) . . ?
P1 O1 H1 109.5 . . ?
P1 O4 P2 131.5(4) . . ?
P2 O7 P3 140.3(3) . . ?
C1 O10 P3 115.1(4) . . ?
C5 O11 C2 111.8(6) . . ?
C3 O12 H12D 109.5 . . ?
C4 O13 H13A 109.5 . . ?
C6 N1 C5 122.5(7) . . ?
C9 N1 C5 131.1(6) . . ?
C9 N1 C6 106.4(6) . . ?
C9 N2 C7 103.4(7) . . ?
C6 N3 C10 110.3(7) . . ?
C8 N4 H4 119.1 . . ?
C10 N4 H4 119.1 . . ?
C10 N4 C8 121.8(7) . . ?
H5A N5 H5B 120.0 . . ?
C8 N5 H5A 120.0 . . ?
C8 N5 H5B 120.0 . . ?
O10 C1 H1A 109.9 . . ?
O10 C1 H1B 109.9 . . ?
O10 C1 C2 109.1(6) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
O11 C2 C1 110.7(6) . . ?
O11 C2 H2 109.3 . . ?
O11 C2 C3 102.3(6) . . ?
C1 C2 H2 109.3 . . ?
C3 C2 C1 115.6(7) . . ?
C3 C2 H2 109.3 . . ?
O12 C3 C2 112.5(6) . . ?
O12 C3 H3 105.9 . . ?
O12 C3 C4 122.1(8) . . ?
C2 C3 H3 105.9 . . ?
C4 C3 C2 103.3(7) . . ?
C4 C3 H3 105.9 . . ?
O13 C4 C3 110.9(6) . . ?
O13 C4 H4A 110.1 . . ?
O13 C4 C5 111.8(7) . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 C5 103.8(7) . . ?
C5 C4 H4A 110.1 . . ?
O11 C5 N1 105.5(6) . . ?
O11 C5 C4 103.6(6) . . ?
O11 C5 H5 111.7 . . ?
N1 C5 C4 112.1(6) . . ?
N1 C5 H5 111.7 . . ?
C4 C5 H5 111.7 . . ?
N1 C6 C7 102.0(7) . . ?
N3 C6 N1 129.4(7) . . ?
N3 C6 C7 128.4(7) . . ?
N2 C7 C6 112.7(7) . . ?
N2 C7 C8 131.5(8) . . ?
C6 C7 C8 115.2(8) . . ?
N4 C8 C7 115.0(7) . . ?
N5 C8 N4 122.9(7) . . ?
N5 C8 C7 122.0(8) . . ?
N1 C9 H9 122.3 . . ?
N2 C9 N1 115.3(7) . . ?
N2 C9 H9 122.3 . . ?
N3 C10 H10A 115.8 . . ?
N4 C10 N3 128.4(9) . . ?
N4 C10 H10A 115.8 . . ?
O1A P1A O4A 102.5(3) . . ?
O2A P1A O1A 105.8(3) . . ?
O2A P1A O3A 121.0(3) . . ?
O2A P1A O4A 105.4(3) . . ?
O3A P1A O1A 111.3(3) . . ?
O3A P1A O4A 109.2(2) . . ?
O4A P2A O7A 101.6(3) . . ?
O5A P2A O4A 107.5(3) . . ?
O5A P2A O6A 121.0(3) . . ?
O5A P2A O7A 106.8(3) . . ?
O6A P2A O4A 108.6(2) . . ?
O6A P2A O7A 109.6(3) . . ?
O8A P3A O7A 111.1(3) . . ?
O8A P3A O10A 104.5(3) . . ?
O9A P3A O7A 110.9(3) . . ?
O9A P3A O8A 117.6(3) . . ?
O9A P3A O10A 111.4(4) . . ?
O10A P3A O7A 99.7(3) . . ?
P1A O1A H1AA 109.5 . . ?
P2A O4A P1A 126.4(3) . . ?
P3A O7A P2A 133.2(3) . . ?
C1G O10A P3A 126.9(5) . . ?
C2A O11A C5A 109.6(6) . . ?
C3A O12A H12F 109.5 . . ?
C4A O13A H13B 109.5 . . ?
C5A N1A C6A 128.4(8) . . ?
C5A N1A C9A 126.7(8) . . ?
C6A N1A C9A 104.8(7) . . ?
C9A N2A C7A 100.9(8) . . ?
C6A N3A C10A 111.3(8) . . ?
C8A N4A H4AA 119.4 . . ?
C10A N4A H4AA 119.4 . . ?
C10A N4A C8A 121.3(8) . . ?
H5AA N5A H5AB 120.0 . . ?
C8A N5A H5AA 120.0 . . ?
C8A N5A H5AB 120.0 . . ?
O10A C1G H1GA 110.8 . . ?
O10A C1G H1GB 110.8 . . ?
O10A C1G C2A 104.5(6) . . ?
H1GA C1G H1GB 108.9 . . ?
C2A C1G H1GA 110.8 . . ?
C2A C1G H1GB 110.8 . . ?
O11A C2A C1G 108.2(6) . . ?
O11A C2A H2A 109.3 . . ?
O11A C2A C3A 110.9(6) . . ?
C1G C2A H2A 109.3 . . ?
C3A C2A C1G 109.6(7) . . ?
C3A C2A H2A 109.3 . . ?
O12A C3A C2A 111.0(7) . . ?
O12A C3A H3A 113.6 . . ?
O12A C3A C4A 105.2(6) . . ?
C2A C3A H3A 113.6 . . ?
C2A C3A C4A 98.7(7) . . ?
C4A C3A H3A 113.6 . . ?
O13A C4A C3A 114.2(7) . . ?
O13A C4A H4AB 107.9 . . ?
O13A C4A C5A 116.0(6) . . ?
C3A C4A H4AB 107.9 . . ?
C3A C4A C5A 102.5(7) . . ?
C5A C4A H4AB 107.9 . . ?
O11A C5A C4A 100.5(6) . . ?
O11A C5A H5AC 109.8 . . ?
N1A C5A O11A 110.0(6) . . ?
N1A C5A C4A 116.6(7) . . ?
N1A C5A H5AC 109.8 . . ?
C4A C5A H5AC 109.8 . . ?
N1A C6A C7A 106.9(8) . . ?
N3A C6A N1A 127.5(8) . . ?
N3A C6A C7A 125.6(8) . . ?
C6A C7A N2A 112.3(8) . . ?
C8A C7A N2A 128.5(9) . . ?
C8A C7A C6A 119.0(9) . . ?
N4A C8A N5A 120.0(8) . . ?
N4A C8A C7A 116.2(9) . . ?
C7A C8A N5A 123.8(9) . . ?
N1A C9A H9AA 122.7 . . ?
N2A C9A N1A 114.5(8) . . ?
N2A C9A H9AA 122.7 . . ?
N3A C10A H10B 116.7 . . ?
N4A C10A N3A 126.6(9) . . ?
N4A C10A H10B 116.7 . . ?
H1XE N1X' H1XF 107.3 . . ?
C7X' N1X' H1XE 108.0 . . ?
C7X' N1X' H1XF 108.0 . . ?
C7X' N1X' C8X' 117.0(6) . . ?
C8X' N1X' H1XE 108.0 . . ?
C8X' N1X' H1XF 108.0 . . ?
C15' N2X' H2X' 119.4 . . ?
C15' N2X' C16' 121.1(5) . . ?
C16' N2X' H2X' 119.4 . . ?
H3XE N3X' H3XF 107.9 . . ?
C20' N3X' H3XE 109.1 . . ?
C20' N3X' H3XF 109.1 . . ?
C21' N3X' H3XE 109.1 . . ?
C21' N3X' H3XF 109.1 . . ?
C21' N3X' C20' 112.3(5) . . ?
C28' N4X' H4X' 118.7 . . ?
C28' N4X' C29' 122.5(5) . . ?
C29' N4X' H4X' 118.7 . . ?
H5XE N5X' H5XF 108.0 . . ?
C33' N5X' H5XE 109.4 . . ?
C33' N5X' H5XF 109.4 . . ?
C33' N5X' C34' 111.2(5) . . ?
C34' N5X' H5XE 109.4 . . ?
C34' N5X' H5XF 109.4 . . ?
C41' N6X' H6X' 121.7 . . ?
C41' N6X' C42' 116.6(5) . . ?
C42' N6X' H6X' 121.7 . . ?
H7'A N7' H7'B 107.9 . . ?
C52' N7' H7'A 109.2 . . ?
C52' N7' H7'B 109.2 . . ?
C53' N7' H7'A 109.2 . . ?
C53' N7' H7'B 109.2 . . ?
C53' N7' C52' 111.9(5) . . ?
C60' N8' H8' 120.8 . . ?
C60' N8' C61' 118.3(5) . . ?
C61' N8' H8' 120.8 . . ?
H9'A N9' H9'B 108.0 . . ?
C65' N9' H9'A 109.4 . . ?
C65' N9' H9'B 109.4 . . ?
C66' N9' H9'A 109.4 . . ?
C66' N9' H9'B 109.4 . . ?
C66' N9' C65' 111.3(5) . . ?
C73' N10' H10' 118.8 . . ?
C73' N10' C74' 122.3(5) . . ?
C74' N10' H10' 118.8 . . ?
H11E N11' H11F 107.6 . . ?
C78' N11' H11E 108.7 . . ?
C78' N11' H11F 108.7 . . ?
C79' N11' H11E 108.7 . . ?
C79' N11' H11F 108.7 . . ?
C79' N11' C78' 114.3(5) . . ?
C86' N12' H12' 118.9 . . ?
C86' N12' C87' 122.1(5) . . ?
C87' N12' H12' 118.9 . . ?
C2X' C1X' C6X' 118.9(6) . . ?
C2X' C1X' C7X' 123.5(6) . . ?
C6X' C1X' C7X' 117.6(6) . . ?
C1X' C2X' C3X' 121.7(6) . . ?
C1X' C2X' C18' 118.2(6) . . ?
C3X' C2X' C18' 120.1(6) . . ?
C2X' C3X' C4X' 120.0(6) . . ?
C2X' C3X' C20' 119.5(6) . . ?
C4X' C3X' C20' 120.4(6) . . ?
C3X' C4X' C31' 121.4(6) . . ?
C5X' C4X' C3X' 118.1(6) . . ?
C5X' C4X' C31' 120.4(6) . . ?
C4X' C5X' C33' 117.7(5) . . ?
C6X' C5X' C4X' 121.8(6) . . ?
C6X' C5X' C33' 120.5(6) . . ?
C1X' C6X' C44' 120.1(5) . . ?
C5X' C6X' C1X' 118.9(6) . . ?
C5X' C6X' C44' 120.9(6) . . ?
N1X' C7X' H7XE 108.0 . . ?
N1X' C7X' H7XF 108.0 . . ?
C1X' C7X' N1X' 117.0(5) . . ?
C1X' C7X' H7XE 108.0 . . ?
C1X' C7X' H7XF 108.0 . . ?
H7XE C7X' H7XF 107.3 . . ?
N1X' C8X' H8XE 108.1 . . ?
N1X' C8X' H8XF 108.1 . . ?
N1X' C8X' C9X' 116.9(6) . . ?
H8XE C8X' H8XF 107.3 . . ?
C9X' C8X' H8XE 108.1 . . ?
C9X' C8X' H8XF 108.1 . . ?
C13 C9X' C8X' 117.8(6) . . ?
C13 C9X' C14' 122.4(6) . . ?
C14' C9X' C8X' 119.9(6) . . ?
C12' C11' C13 120.9(6) . . ?
C12' C11' C15' 115.9(6) . . ?
C13 C11' C15' 123.1(5) . . ?
C11' C12' H12C 121.3 . . ?
C11' C12' C13' 117.4(6) . . ?
C13' C12' H12C 121.3 . . ?
C9X' C13 C11' 117.8(6) . . ?
C9X' C13 H13 121.1 . . ?
C11' C13 H13 121.1 . . ?
C12' C13' H13' 119.6 . . ?
C14' C13' C12' 120.7(6) . . ?
C14' C13' H13' 119.6 . . ?
C9X' C14' H14' 119.6 . . ?
C13' C14' C9X' 120.8(6) . . ?
C13' C14' H14' 119.6 . . ?
O1X' C15' N2X' 122.5(6) . . ?
O1X' C15' C11' 121.0(6) . . ?
N2X' C15' C11' 116.4(6) . . ?
N2X' C16' H16E 109.1 . . ?
N2X' C16' H16F 109.1 . . ?
N2X' C16' C17' 112.7(5) . . ?
H16E C16' H16F 107.8 . . ?
C17' C16' H16E 109.1 . . ?
C17' C16' H16F 109.1 . . ?
C16' C17' C88' 121.7(5) . . ?
C62' C17' C16' 120.3(5) . . ?
C62' C17' C88' 118.0(5) . . ?
C2X' C18' H18E 110.1 . . ?
C2X' C18' H18F 110.1 . . ?
C2X' C18' C19' 108.1(6) . . ?
H18E C18' H18F 108.4 . . ?
C19' C18' H18E 110.1 . . ?
C19' C18' H18F 110.1 . . ?
C18' C19' H19G 109.5 . . ?
C18' C19' H19H 109.5 . . ?
C18' C19' H19I 109.5 . . ?
H19G C19' H19H 109.5 . . ?
H19G C19' H19I 109.5 . . ?
H19H C19' H19I 109.5 . . ?
N3X' C20' C3X' 117.0(6) . . ?
N3X' C20' H20E 108.0 . . ?
N3X' C20' H20F 108.0 . . ?
C3X' C20' H20E 108.0 . . ?
C3X' C20' H20F 108.0 . . ?
H20E C20' H20F 107.3 . . ?
N3X' C21' H21E 109.3 . . ?
N3X' C21' H21F 109.3 . . ?
N3X' C21' C22' 111.6(5) . . ?
H21E C21' H21F 108.0 . . ?
C22' C21' H21E 109.3 . . ?
C22' C21' H21F 109.3 . . ?
C23' C22' C21' 121.2(6) . . ?
C23' C22' C27' 118.0(6) . . ?
C27' C22' C21' 120.7(6) . . ?
C22' C23' H23' 119.5 . . ?
C24' C23' C22' 121.0(6) . . ?
C24' C23' H23' 119.5 . . ?
C23' C24' C28' 121.1(6) . . ?
C25' C24' C23' 119.4(6) . . ?
C25' C24' C28' 119.5(6) . . ?
C24' C25' H25' 117.9 . . ?
C24' C25' C26' 124.1(7) . . ?
C26' C25' H25' 117.9 . . ?
C25' C26' H26' 121.8 . . ?
C25' C26' C27' 116.3(7) . . ?
C27' C26' H26' 121.8 . . ?
C22' C27' H27' 119.6 . . ?
C26' C27' C22' 120.8(6) . . ?
C26' C27' H27' 119.6 . . ?
O2X' C28' N4X' 122.9(6) . . ?
O2X' C28' C24' 120.2(6) . . ?
N4X' C28' C24' 116.8(6) . . ?
N4X' C29' H29E 110.0 . . ?
N4X' C29' H29F 110.0 . . ?
N4X' C29' C30' 108.7(5) . . ?
H29E C29' H29F 108.3 . . ?
C30' C29' H29E 110.0 . . ?
C30' C29' H29F 110.0 . . ?
C62' C30' C29' 117.3(5) . . ?
C75' C30' C29' 121.0(5) . . ?
C75' C30' C62' 121.5(6) . . ?
C4X' C31' H31E 108.7 . . ?
C4X' C31' H31F 108.7 . . ?
H31E C31' H31F 107.6 . . ?
C32' C31' C4X' 114.4(6) . . ?
C32' C31' H31E 108.7 . . ?
C32' C31' H31F 108.7 . . ?
C31' C32' H32G 109.5 . . ?
C31' C32' H32H 109.5 . . ?
C31' C32' H32I 109.5 . . ?
H32G C32' H32H 109.5 . . ?
H32G C32' H32I 109.5 . . ?
H32H C32' H32I 109.5 . . ?
N5X' C33' C5X' 110.5(5) . . ?
N5X' C33' H33E 109.5 . . ?
N5X' C33' H33F 109.5 . . ?
C5X' C33' H33E 109.5 . . ?
C5X' C33' H33F 109.5 . . ?
H33E C33' H33F 108.1 . . ?
N5X' C34' H34E 109.0 . . ?
N5X' C34' H34F 109.0 . . ?
H34E C34' H34F 107.8 . . ?
C35' C34' N5X' 113.0(5) . . ?
C35' C34' H34E 109.0 . . ?
C35' C34' H34F 109.0 . . ?
C36' C35' C34' 121.8(6) . . ?
C40' C35' C34' 117.8(6) . . ?
C40' C35' C36' 120.2(6) . . ?
C35' C36' H36' 119.9 . . ?
C37' C36' C35' 120.2(6) . . ?
C37' C36' H36' 119.9 . . ?
C36' C37' C38' 118.5(6) . . ?
C36' C37' C41' 124.5(6) . . ?
C38' C37' C41' 116.9(6) . . ?
C37' C38' H38' 119.8 . . ?
C39' C38' C37' 120.3(6) . . ?
C39' C38' H38' 119.8 . . ?
C38' C39' H39' 120.2 . . ?
C40' C39' C38' 119.5(7) . . ?
C40' C39' H39' 120.2 . . ?
C35' C40' C39' 121.1(7) . . ?
C35' C40' H40' 119.4 . . ?
C39' C40' H40' 119.4 . . ?
O3X' C41' N6X' 120.5(6) . . ?
O3X' C41' C37' 119.9(6) . . ?
N6X' C41' C37' 119.4(5) . . ?
N6X' C42' H42E 109.2 . . ?
N6X' C42' H42F 109.2 . . ?
N6X' C42' C43' 112.2(5) . . ?
H42E C42' H42F 107.9 . . ?
C43' C42' H42E 109.2 . . ?
C43' C42' H42F 109.2 . . ?
C75' C43' C42' 117.8(5) . . ?
C88' C43' C42' 119.6(6) . . ?
C88' C43' C75' 122.4(6) . . ?
C6X' C44' H44E 110.3 . . ?
C6X' C44' H44F 110.3 . . ?
C6X' C44' C45' 107.0(6) . . ?
H44E C44' H44F 108.6 . . ?
C45' C44' H44E 110.3 . . ?
C45' C44' H44F 110.3 . . ?
C44' C45' H45G 109.5 . . ?
C44' C45' H45H 109.5 . . ?
C44' C45' H45I 109.5 . . ?
H45G C45' H45H 109.5 . . ?
H45G C45' H45I 109.5 . . ?
H45H C45' H45I 109.5 . . ?
C47' C46' C51' 121.4(6) . . ?
C47' C46' C52' 120.0(5) . . ?
C51' C46' C52' 118.7(5) . . ?
C46' C47' C63' 119.5(6) . . ?
C48' C47' C46' 120.3(6) . . ?
C48' C47' C63' 120.2(5) . . ?
C47' C48' C49' 119.5(6) . . ?
C47' C48' C65' 120.0(6) . . ?
C49' C48' C65' 120.0(5) . . ?
C48' C49' C76' 120.1(5) . . ?
C50' C49' C48' 119.4(5) . . ?
C50' C49' C76' 120.2(5) . . ?
C49' C50' C51' 120.8(6) . . ?
C49' C50' C78' 120.5(6) . . ?
C51' C50' C78' 118.5(6) . . ?
C46' C51' C50' 118.2(6) . . ?
C46' C51' C89' 121.1(6) . . ?
C50' C51' C89' 120.7(6) . . ?
N7' C52' H52E 109.0 . . ?
N7' C52' H52F 109.0 . . ?
C46' C52' N7' 112.9(5) . . ?
C46' C52' H52E 109.0 . . ?
C46' C52' H52F 109.0 . . ?
H52E C52' H52F 107.8 . . ?
N7' C53' H53G 108.8 . . ?
N7' C53' H53H 108.8 . . ?
N7' C53' C54' 113.8(6) . . ?
H53G C53' H53H 107.7 . . ?
C54' C53' H53G 108.8 . . ?
C54' C53' H53H 108.8 . . ?
C55' C54' C53' 123.2(6) . . ?
C55' C54' C59' 118.3(6) . . ?
C59' C54' C53' 118.3(6) . . ?
C54' C55' H55' 120.6 . . ?
C54' C55' C56' 118.8(6) . . ?
C56' C55' H55' 120.6 . . ?
C55' C56' C60' 122.7(6) . . ?
C57' C56' C55' 119.7(6) . . ?
C57' C56' C60' 117.6(6) . . ?
C56' C57' H57' 119.1 . . ?
C58' C57' C56' 121.8(6) . . ?
C58' C57' H57' 119.1 . . ?
C57' C58' H58' 119.2 . . ?
C57' C58' C59' 121.5(7) . . ?
C59' C58' H58' 119.2 . . ?
C54' C59' H59' 120.2 . . ?
C58' C59' C54' 119.7(6) . . ?
C58' C59' H59' 120.2 . . ?
O4X' C60' N8' 118.3(6) . . ?
O4X' C60' C56' 119.8(6) . . ?
N8' C60' C56' 121.7(6) . . ?
N8' C61' H61E 109.1 . . ?
N8' C61' H61F 109.1 . . ?
N8' C61' C62' 112.6(5) . . ?
H61E C61' H61F 107.8 . . ?
C62' C61' H61E 109.1 . . ?
C62' C61' H61F 109.1 . . ?
C17' C62' C30' 120.8(5) . . ?
C17' C62' C61' 119.0(5) . . ?
C30' C62' C61' 120.2(5) . . ?
C47' C63' H63E 109.5 . . ?
C47' C63' H63F 109.5 . . ?
C47' C63' C64' 110.6(5) . . ?
H63E C63' H63F 108.1 . . ?
C64' C63' H63E 109.5 . . ?
C64' C63' H63F 109.5 . . ?
C63' C64' H64G 109.5 . . ?
C63' C64' H64H 109.5 . . ?
C63' C64' H64I 109.5 . . ?
H64G C64' H64H 109.5 . . ?
H64G C64' H64I 109.5 . . ?
H64H C64' H64I 109.5 . . ?
N9' C65' H65E 108.8 . . ?
N9' C65' H65F 108.8 . . ?
C48' C65' N9' 113.9(5) . . ?
C48' C65' H65E 108.8 . . ?
C48' C65' H65F 108.8 . . ?
H65E C65' H65F 107.7 . . ?
N9' C66' H66E 109.4 . . ?
N9' C66' H66F 109.4 . . ?
H66E C66' H66F 108.0 . . ?
C67' C66' N9' 111.1(5) . . ?
C67' C66' H66E 109.4 . . ?
C67' C66' H66F 109.4 . . ?
C68' C67' C66' 121.4(6) . . ?
C68' C67' C72' 117.3(6) . . ?
C72' C67' C66' 121.0(6) . . ?
C67' C68' H68' 118.8 . . ?
C69' C68' C67' 122.4(6) . . ?
C69' C68' H68' 118.8 . . ?
C68' C69' C70' 121.0(6) . . ?
C68' C69' C73' 123.1(5) . . ?
C70' C69' C73' 115.9(6) . . ?
C69' C70' H70' 121.0 . . ?
C71' C70' C69' 117.9(6) . . ?
C71' C70' H70' 121.0 . . ?
C70' C71' H71' 119.4 . . ?
C72' C71' C70' 121.3(6) . . ?
C72' C71' H71' 119.4 . . ?
C67' C72' H72' 119.9 . . ?
C71' C72' C67' 120.1(6) . . ?
C71' C72' H72' 119.9 . . ?
O5X' C73' N10' 121.3(5) . . ?
O5X' C73' C69' 119.9(5) . . ?
N10' C73' C69' 118.8(5) . . ?
N10' C74' H74E 109.9 . . ?
N10' C74' H74F 109.9 . . ?
N10' C74' C75' 109.0(5) . . ?
H74E C74' H74F 108.3 . . ?
C75' C74' H74E 109.9 . . ?
C75' C74' H74F 109.9 . . ?
C30' C75' C43' 119.0(6) . . ?
C30' C75' C74' 122.4(6) . . ?
C43' C75' C74' 118.6(5) . . ?
C49' C76' H76E 109.3 . . ?
C49' C76' H76F 109.3 . . ?
C49' C76' C77' 111.5(5) . . ?
H76E C76' H76F 108.0 . . ?
C77' C76' H76E 109.3 . . ?
C77' C76' H76F 109.3 . . ?
C76' C77' H77G 109.5 . . ?
C76' C77' H77H 109.5 . . ?
C76' C77' H77I 109.5 . . ?
H77G C77' H77H 109.5 . . ?
H77G C77' H77I 109.5 . . ?
H77H C77' H77I 109.5 . . ?
N11' C78' H78E 109.4 . . ?
N11' C78' H78F 109.4 . . ?
C50' C78' N11' 111.0(5) . . ?
C50' C78' H78E 109.4 . . ?
C50' C78' H78F 109.4 . . ?
H78E C78' H78F 108.0 . . ?
N11' C79' H79E 109.5 . . ?
N11' C79' H79F 109.5 . . ?
N11' C79' C80' 110.7(6) . . ?
H79E C79' H79F 108.1 . . ?
C80' C79' H79E 109.5 . . ?
C80' C79' H79F 109.5 . . ?
C81' C80' C79' 120.9(7) . . ?
C81' C80' C85' 119.6(7) . . ?
C85' C80' C79' 119.4(6) . . ?
C80' C81' H81' 119.3 . . ?
C80' C81' C82' 121.4(7) . . ?
C82' C81' H81' 119.3 . . ?
C81' C82' C83' 120.2(6) . . ?
C81' C82' C86' 124.5(6) . . ?
C83' C82' C86' 115.2(6) . . ?
C82' C83' H83' 121.6 . . ?
C84' C83' C82' 116.7(6) . . ?
C84' C83' H83' 121.6 . . ?
C83' C84' H84' 119.6 . . ?
C85' C84' C83' 120.8(7) . . ?
C85' C84' H84' 119.6 . . ?
C80' C85' H85' 119.4 . . ?
C84' C85' C80' 121.2(7) . . ?
C84' C85' H85' 119.4 . . ?
O6X' C86' N12' 120.8(6) . . ?
O6X' C86' C82' 123.1(6) . . ?
N12' C86' C82' 116.0(6) . . ?
N12' C87' H87E 110.2 . . ?
N12' C87' H87F 110.2 . . ?
H87E C87' H87F 108.5 . . ?
C88' C87' N12' 107.5(5) . . ?
C88' C87' H87E 110.2 . . ?
C88' C87' H87F 110.2 . . ?
C43' C88' C17' 118.1(6) . . ?
C43' C88' C87' 122.4(6) . . ?
C87' C88' C17' 119.4(5) . . ?
C51' C89' H89E 109.8 . . ?
C51' C89' H89F 109.8 . . ?
C51' C89' C90' 109.5(5) . . ?
H89E C89' H89F 108.2 . . ?
C90' C89' H89E 109.8 . . ?
C90' C89' H89F 109.8 . . ?
C89' C90' H90G 109.5 . . ?
C89' C90' H90H 109.5 . . ?
C89' C90' H90I 109.5 . . ?
H90G C90' H90H 109.5 . . ?
H90G C90' H90I 109.5 . . ?
H90H C90' H90I 109.5 . . ?
O1B P1B O4B 103.7(3) . . ?
O2B P1B O1B 111.8(3) . . ?
O2B P1B O3B 117.3(3) . . ?
O2B P1B O4B 108.5(3) . . ?
O3B P1B O1B 107.3(2) . . ?
O3B P1B O4B 107.4(2) . . ?
O5B P2B O4B 108.4(3) . . ?
O5B P2B O7B 105.6(2) . . ?
O6B P2B O4B 108.1(2) . . ?
O6B P2B O5B 120.4(3) . . ?
O6B P2B O7B 111.6(3) . . ?
O7B P2B O4B 101.0(3) . . ?
O8B P3B O7B 108.3(3) . . ?
O8B P3B O10B 106.1(3) . . ?
O9B P3B O7B 109.0(2) . . ?
O9B P3B O8B 118.8(3) . . ?
O9B P3B O10B 112.5(3) . . ?
O10B P3B O7B 100.6(2) . . ?
P1B O1B H1BA 109.5 . . ?
P2B O4B P1B 127.8(3) . . ?
P2B O7B P3B 136.0(3) . . ?
C1B O10B P3B 117.1(4) . . ?
C5B O11B C2B 109.9(6) . . ?
C3B O12B H12G 109.5 . . ?
C4B O13B H13C 109.5 . . ?
C6B N1B C5B 127.4(6) . . ?
C9B N1B C5B 128.1(6) . . ?
C9B N1B C6B 104.5(6) . . ?
C9B N2B C7B 103.8(6) . . ?
C10B N3B C6B 111.8(6) . . ?
C8B N4B H4B 120.3 . . ?
C10B N4B H4B 120.3 . . ?
C10B N4B C8B 119.3(6) . . ?
H5BA N5B H5BB 120.0 . . ?
C8B N5B H5BA 120.0 . . ?
C8B N5B H5BB 120.0 . . ?
O10B C1B H1BB 109.3 . . ?
O10B C1B H1BC 109.3 . . ?
H1BB C1B H1BC 108.0 . . ?
C2B C1B O10B 111.6(6) . . ?
C2B C1B H1BB 109.3 . . ?
C2B C1B H1BC 109.3 . . ?
O11B C2B H2B 109.5 . . ?
O11B C2B C3B 104.1(5) . . ?
C1B C2B O11B 109.6(6) . . ?
C1B C2B H2B 109.5 . . ?
C1B C2B C3B 114.6(6) . . ?
C3B C2B H2B 109.5 . . ?
O12B C3B C2B 114.5(6) . . ?
O12B C3B H3B 108.1 . . ?
O12B C3B C4B 116.2(7) . . ?
C2B C3B H3B 108.1 . . ?
C2B C3B C4B 101.3(6) . . ?
C4B C3B H3B 108.1 . . ?
O13B C4B C3B 110.4(6) . . ?
O13B C4B H4BA 111.3 . . ?
O13B C4B C5B 109.8(7) . . ?
C3B C4B H4BA 111.3 . . ?
C3B C4B C5B 102.3(6) . . ?
C5B C4B H4BA 111.3 . . ?
O11B C5B N1B 106.3(6) . . ?
O11B C5B C4B 106.9(6) . . ?
O11B C5B H5BC 110.8 . . ?
N1B C5B C4B 111.1(7) . . ?
N1B C5B H5BC 110.8 . . ?
C4B C5B H5BC 110.8 . . ?
N3B C6B N1B 126.1(6) . . ?
C7B C6B N1B 107.0(6) . . ?
C7B C6B N3B 126.9(7) . . ?
C6B C7B N2B 110.1(6) . . ?
C6B C7B C8B 118.5(7) . . ?
C8B C7B N2B 130.3(7) . . ?
N5B C8B N4B 117.2(7) . . ?
N5B C8B C7B 126.9(7) . . ?
C7B C8B N4B 115.9(6) . . ?
N1B C9B H9BA 122.7 . . ?
N2B C9B N1B 114.5(7) . . ?
N2B C9B H9BA 122.7 . . ?
N3B C10B H10C 116.8 . . ?
N4B C10B N3B 126.4(7) . . ?
N4B C10B H10C 116.8 . . ?
O1C P1C O4C 103.4(2) . . ?
O2C P1C O1C 106.9(2) . . ?
O2C P1C O4C 105.4(2) . . ?
O3C P1C O1C 110.5(2) . . ?
O3C P1C O2C 119.7(3) . . ?
O3C P1C O4C 109.7(2) . . ?
O4C P2C O7C 100.5(2) . . ?
O5C P2C O4C 108.1(2) . . ?
O5C P2C O7C 106.4(2) . . ?
O6C P2C O4C 108.6(2) . . ?
O6C P2C O5C 120.9(3) . . ?
O6C P2C O7C 110.4(2) . . ?
O8C P3C O7C 109.5(2) . . ?
O8C P3C O10C 103.5(3) . . ?
O9C P3C O7C 110.7(3) . . ?
O9C P3C O8C 119.6(3) . . ?
O9C P3C O10C 111.5(3) . . ?
O10C P3C O7C 100.0(2) . . ?
P1C O1C H1CA 109.5 . . ?
P2C O4C P1C 126.2(3) . . ?
P3C O7C P2C 132.0(3) . . ?
C1E O10C P3C 124.3(4) . . ?
C5C O11C C2C 109.1(5) . . ?
C3C O12C H12H 109.5 . . ?
C4C O13C H13D 109.5 . . ?
C6C N1C C5C 125.6(7) . . ?
C9C N1C C5C 128.0(7) . . ?
C9C N1C C6C 106.4(7) . . ?
C9C N2C C7C 106.7(7) . . ?
C10C N3C C6C 111.9(7) . . ?
C8C N4C H4C 121.0 . . ?
C10C N4C H4C 121.0 . . ?
C10C N4C C8C 117.9(8) . . ?
H5CA N5C H5CB 120.0 . . ?
C8C N5C H5CA 120.0 . . ?
C8C N5C H5CB 120.0 . . ?
O10C C1E H1EA 109.9 . . ?
O10C C1E H1EB 109.9 . . ?
O10C C1E C2C 108.9(6) . . ?
H1EA C1E H1EB 108.3 . . ?
C2C C1E H1EA 109.9 . . ?
C2C C1E H1EB 109.9 . . ?
O11C C2C C1E 106.8(6) . . ?
O11C C2C H2C 109.3 . . ?
O11C C2C C3C 103.0(5) . . ?
C1E C2C H2C 109.3 . . ?
C1E C2C C3C 118.7(7) . . ?
C3C C2C H2C 109.3 . . ?
O12C C3C C2C 109.2(6) . . ?
O12C C3C H3C 109.1 . . ?
C2C C3C H3C 109.1 . . ?
C4C C3C O12C 114.2(7) . . ?
C4C C3C C2C 105.8(6) . . ?
C4C C3C H3C 109.1 . . ?
O13C C4C H4CA 113.5 . . ?
O13C C4C C5C 108.2(7) . . ?
C3C C4C O13C 108.6(7) . . ?
C3C C4C H4CA 113.5 . . ?
C3C C4C C5C 98.3(6) . . ?
C5C C4C H4CA 113.5 . . ?
O11C C5C N1C 109.8(6) . . ?
O11C C5C C4C 107.1(6) . . ?
O11C C5C H5C 109.3 . . ?
N1C C5C C4C 112.1(6) . . ?
N1C C5C H5C 109.3 . . ?
C4C C5C H5C 109.3 . . ?
N3C C6C N1C 128.4(7) . . ?
N3C C6C C7C 125.5(8) . . ?
C7C C6C N1C 106.1(7) . . ?
C6C C7C N2C 107.0(8) . . ?
C6C C7C C8C 116.5(9) . . ?
C8C C7C N2C 136.3(8) . . ?
N4C C8C N5C 117.8(9) . . ?
N4C C8C C7C 118.3(8) . . ?
N5C C8C C7C 123.5(10) . . ?
N1C C9C H9C 123.1 . . ?
N2C C9C N1C 113.7(8) . . ?
N2C C9C H9C 123.1 . . ?
N3C C10C N4C 129.5(9) . . ?
N3C C10C H10D 115.2 . . ?
N4C C10C H10D 115.2 . . ?
H1XA N1X" H1XB 107.5 . . ?
C7X" N1X" H1XA 108.5 . . ?
C7X" N1X" H1XB 108.5 . . ?
C7X" N1X" C8X" 115.2(5) . . ?
C8X" N1X" H1XA 108.5 . . ?
C8X" N1X" H1XB 108.5 . . ?
C15" N2X" H2X" 120.5 . . ?
C15" N2X" C16" 119.0(5) . . ?
C16" N2X" H2X" 120.5 . . ?
H3XA N3X" H3XB 107.5 . . ?
C20" N3X" H3XA 108.5 . . ?
C20" N3X" H3XB 108.5 . . ?
C20" N3X" C21" 115.0(6) . . ?
C21" N3X" H3XA 108.5 . . ?
C21" N3X" H3XB 108.5 . . ?
C28" N4X" H4X" 118.8 . . ?
C28" N4X" C29" 122.4(5) . . ?
C29" N4X" H4X" 118.8 . . ?
H5XA N5X" H5XB 107.9 . . ?
C33" N5X" H5XA 109.2 . . ?
C33" N5X" H5XB 109.2 . . ?
C33" N5X" C34" 112.1(5) . . ?
C34" N5X" H5XA 109.2 . . ?
C34" N5X" H5XB 109.2 . . ?
C41" N6X" H6X" 121.7 . . ?
C41" N6X" C42" 116.6(5) . . ?
C42" N6X" H6X" 121.7 . . ?
H7"C N7" H7"D 106.7 . . ?
H7"A N7" H7"B 107.3 . . ?
C52" N7" H7"C 106.8 . . ?
C52" N7" H7"D 106.8 . . ?
C52" N7" H7"A 108.1 . . ?
C52" N7" H7"B 108.1 . . ?
C53" N7" H7"A 108.1 . . ?
C53" N7" H7"B 108.1 . . ?
C53" N7" C52" 116.8(7) . . ?
C53B N7" H7"C 106.8 . . ?
C53B N7" H7"D 106.8 . . ?
C53B N7" C52" 122.0(8) . . ?
C60" N8" H8" 120.7 . . ?
C60" N8" C61" 118.6(5) . . ?
C61" N8" H8" 120.7 . . ?
H9"A N9" H9"B 107.7 . . ?
C65" N9" H9"A 108.8 . . ?
C65" N9" H9"B 108.8 . . ?
C66" N9" H9"A 108.8 . . ?
C66" N9" H9"B 108.8 . . ?
C66" N9" C65" 114.0(5) . . ?
C73" N10" H10" 117.8 . . ?
C73" N10" C74" 124.4(6) . . ?
C74" N10" H10" 117.8 . . ?
H11A N11" H11B 107.7 . . ?
C78" N11" H11A 108.8 . . ?
C78" N11" H11B 108.8 . . ?
C79" N11" H11A 108.8 . . ?
C79" N11" H11B 108.8 . . ?
C79" N11" C78" 113.9(5) . . ?
C86" N12" H12" 119.3 . . ?
C86" N12" C87" 121.4(5) . . ?
C87" N12" H12" 119.3 . . ?
C2X" C1X" C6X" 120.2(6) . . ?
C2X" C1X" C7X" 120.6(6) . . ?
C6X" C1X" C7X" 119.1(6) . . ?
C1X" C2X" C3X" 121.2(6) . . ?
C1X" C2X" C18" 121.6(6) . . ?
C3X" C2X" C18" 116.9(6) . . ?
C2X" C3X" C4X" 118.0(6) . . ?
C2X" C3X" C20" 123.2(6) . . ?
C4X" C3X" C20" 118.8(6) . . ?
C3X" C4X" C31" 119.2(6) . . ?
C5X" C4X" C3X" 119.8(6) . . ?
C5X" C4X" C31" 120.6(6) . . ?
C4X" C5X" C6X" 121.4(6) . . ?
C4X" C5X" C33" 117.5(5) . . ?
C6X" C5X" C33" 121.1(6) . . ?
C1X" C6X" C5X" 119.2(6) . . ?
C1X" C6X" C44" 120.3(5) . . ?
C5X" C6X" C44" 120.4(6) . . ?
N1X" C7X" C1X" 115.0(5) . . ?
N1X" C7X" H7XA 108.5 . . ?
N1X" C7X" H7XB 108.5 . . ?
C1X" C7X" H7XA 108.5 . . ?
C1X" C7X" H7XB 108.5 . . ?
H7XA C7X" H7XB 107.5 . . ?
N1X" C8X" H8XA 109.4 . . ?
N1X" C8X" H8XB 109.4 . . ?
H8XA C8X" H8XB 108.0 . . ?
C9X" C8X" N1X" 111.3(6) . . ?
C9X" C8X" H8XA 109.4 . . ?
C9X" C8X" H8XB 109.4 . . ?
C10X C9X" C8X" 119.5(6) . . ?
C10X C9X" C14" 119.8(6) . . ?
C14" C9X" C8X" 120.5(6) . . ?
C9X" C10X H10X 120.4 . . ?
C9X" C10X C11" 119.2(6) . . ?
C11" C10X H10X 120.4 . . ?
C10X C11" C15" 124.1(5) . . ?
C12" C11" C10X 119.2(6) . . ?
C12" C11" C15" 116.6(6) . . ?
C11" C12" H12A 120.6 . . ?
C11" C12" C13" 118.8(6) . . ?
C13" C12" H12A 120.6 . . ?
C12" C13" H13" 118.9 . . ?
C14" C13" C12" 122.3(6) . . ?
C14" C13" H13" 118.9 . . ?
C9X" C14" H14" 119.7 . . ?
C13" C14" C9X" 120.6(6) . . ?
C13" C14" H14" 119.7 . . ?
O1X" C15" N2X" 123.0(6) . . ?
O1X" C15" C11" 122.0(6) . . ?
N2X" C15" C11" 114.9(5) . . ?
N2X" C16" H16A 109.5 . . ?
N2X" C16" H16B 109.5 . . ?
N2X" C16" C17" 110.5(5) . . ?
H16A C16" H16B 108.1 . . ?
C17" C16" H16A 109.5 . . ?
C17" C16" H16B 109.5 . . ?
C62" C17" C16" 119.6(6) . . ?
C62" C17" C88" 119.3(5) . . ?
C88" C17" C16" 121.0(6) . . ?
C2X" C18" H18A 109.6 . . ?
C2X" C18" H18B 109.6 . . ?
C2X" C18" C19" 110.1(6) . . ?
H18A C18" H18B 108.1 . . ?
C19" C18" H18A 109.6 . . ?
C19" C18" H18B 109.6 . . ?
C18" C19" H19A 109.5 . . ?
C18" C19" H19B 109.5 . . ?
C18" C19" H19C 109.5 . . ?
H19A C19" H19B 109.5 . . ?
H19A C19" H19C 109.5 . . ?
H19B C19" H19C 109.5 . . ?
N3X" C20" C3X" 115.4(6) . . ?
N3X" C20" H20A 108.4 . . ?
N3X" C20" H20B 108.4 . . ?
C3X" C20" H20A 108.4 . . ?
C3X" C20" H20B 108.4 . . ?
H20A C20" H20B 107.5 . . ?
N3X" C21" H21A 110.0 . . ?
N3X" C21" H21B 110.0 . . ?
H21A C21" H21B 108.4 . . ?
C22" C21" N3X" 108.3(6) . . ?
C22" C21" H21A 110.0 . . ?
C22" C21" H21B 110.0 . . ?
C23" C22" C21" 120.3(7) . . ?
C23" C22" C27" 119.4(7) . . ?
C27" C22" C21" 120.1(6) . . ?
C22" C23" H23" 119.9 . . ?
C22" C23" C24" 120.1(7) . . ?
C24" C23" H23" 119.9 . . ?
C23" C24" C28" 121.2(6) . . ?
C25" C24" C23" 118.8(6) . . ?
C25" C24" C28" 120.0(6) . . ?
C24" C25" H25" 118.6 . . ?
C24" C25" C26" 122.8(7) . . ?
C26" C25" H25" 118.6 . . ?
C25" C26" H26" 120.9 . . ?
C27" C26" C25" 118.2(7) . . ?
C27" C26" H26" 120.9 . . ?
C22" C27" H27" 119.7 . . ?
C26" C27" C22" 120.7(7) . . ?
C26" C27" H27" 119.7 . . ?
O2X" C28" C24" 118.2(6) . . ?
N4X" C28" O2X" 123.9(6) . . ?
N4X" C28" C24" 117.9(6) . . ?
N4X" C29" H29A 109.6 . . ?
N4X" C29" H29B 109.6 . . ?
N4X" C29" C30" 110.2(5) . . ?
H29A C29" H29B 108.1 . . ?
C30" C29" H29A 109.6 . . ?
C30" C29" H29B 109.6 . . ?
C62" C30" C29" 116.0(5) . . ?
C75" C30" C29" 121.8(5) . . ?
C75" C30" C62" 122.3(6) . . ?
C4X" C31" H31A 108.4 . . ?
C4X" C31" H31B 108.4 . . ?
H31A C31" H31B 107.5 . . ?
C32" C31" C4X" 115.4(6) . . ?
C32" C31" H31A 108.4 . . ?
C32" C31" H31B 108.4 . . ?
C31" C32" H32A 109.5 . . ?
C31" C32" H32B 109.5 . . ?
C31" C32" H32C 109.5 . . ?
H32A C32" H32B 109.5 . . ?
H32A C32" H32C 109.5 . . ?
H32B C32" H32C 109.5 . . ?
N5X" C33" C5X" 108.9(5) . . ?
N5X" C33" H33A 109.9 . . ?
N5X" C33" H33B 109.9 . . ?
C5X" C33" H33A 109.9 . . ?
C5X" C33" H33B 109.9 . . ?
H33A C33" H33B 108.3 . . ?
N5X" C34" H34A 109.1 . . ?
N5X" C34" H34B 109.1 . . ?
N5X" C34" C35" 112.6(5) . . ?
H34A C34" H34B 107.8 . . ?
C35" C34" H34A 109.1 . . ?
C35" C34" H34B 109.1 . . ?
C36" C35" C34" 119.8(6) . . ?
C40" C35" C34" 117.4(7) . . ?
C40" C35" C36" 122.8(7) . . ?
C35" C36" H36" 119.8 . . ?
C37" C36" C35" 120.4(7) . . ?
C37" C36" H36" 119.8 . . ?
C36" C37" C38" 117.6(7) . . ?
C36" C37" C41" 124.8(7) . . ?
C38" C37" C41" 117.6(6) . . ?
C37" C38" H38" 119.4 . . ?
C39" C38" C37" 121.2(8) . . ?
C39" C38" H38" 119.4 . . ?
C38" C39" H39" 119.8 . . ?
C38" C39" C40" 120.4(9) . . ?
C40" C39" H39" 119.8 . . ?
C35" C40" C39" 117.2(8) . . ?
C35" C40" H40" 121.4 . . ?
C39" C40" H40" 121.4 . . ?
O3X" C41" N6X" 122.9(6) . . ?
O3X" C41" C37" 118.2(6) . . ?
N6X" C41" C37" 118.6(6) . . ?
N6X" C42" H42A 109.5 . . ?
N6X" C42" H42B 109.5 . . ?
N6X" C42" C43" 110.5(5) . . ?
H42A C42" H42B 108.1 . . ?
C43" C42" H42A 109.5 . . ?
C43" C42" H42B 109.5 . . ?
C75" C43" C42" 118.6(5) . . ?
C88" C43" C42" 120.6(6) . . ?
C88" C43" C75" 120.7(6) . . ?
C6X" C44" H44A 109.7 . . ?
C6X" C44" H44B 109.7 . . ?
C6X" C44" C45" 109.8(6) . . ?
H44A C44" H44B 108.2 . . ?
C45" C44" H44A 109.7 . . ?
C45" C44" H44B 109.7 . . ?
C44" C45" H45A 109.5 . . ?
C44" C45" H45B 109.5 . . ?
C44" C45" H45C 109.5 . . ?
H45A C45" H45B 109.5 . . ?
H45A C45" H45C 109.5 . . ?
H45B C45" H45C 109.5 . . ?
C47" C46" C51" 121.1(6) . . ?
C47" C46" C52" 120.2(6) . . ?
C51" C46" C52" 118.7(6) . . ?
C46" C47" C48" 121.3(6) . . ?
C46" C47" C63" 120.1(6) . . ?
C48" C47" C63" 118.3(6) . . ?
C47" C48" C49" 119.2(6) . . ?
C47" C48" C65" 121.4(6) . . ?
C49" C48" C65" 119.0(6) . . ?
C48" C49" C76" 121.0(5) . . ?
C50" C49" C48" 117.6(6) . . ?
C50" C49" C76" 120.9(6) . . ?
C49" C50" C78" 119.9(6) . . ?
C51" C50" C49" 121.7(6) . . ?
C51" C50" C78" 118.2(6) . . ?
C46" C51" C89" 120.1(6) . . ?
C50" C51" C46" 118.8(6) . . ?
C50" C51" C89" 121.1(6) . . ?
N7" C52" H52A 108.6 . . ?
N7" C52" H52B 108.6 . . ?
C46" C52" N7" 114.6(5) . . ?
C46" C52" H52A 108.6 . . ?
C46" C52" H52B 108.6 . . ?
H52A C52" H52B 107.6 . . ?
C57" C56" C60" 117.7(6) . . ?
C57" C56" C55" 120.0(8) . . ?
C57" C56" C55B 112.6(8) . . ?
C55" C56" C60" 120.1(8) . . ?
C55B C56" C60" 127.1(7) . . ?
C56" C57" H57" 119.5 . . ?
C56" C57" C58" 120.9(6) . . ?
C58" C57" H57" 119.5 . . ?
C57" C58" H58" 121.2 . . ?
C57" C58" H58A 118.1 . . ?
C57" C58" C59" 117.5(8) . . ?
C59" C58" H58" 121.2 . . ?
C59B C58" C57" 123.7(9) . . ?
C59B C58" H58A 118.1 . . ?
O4X" C60" N8" 118.6(6) . . ?
O4X" C60" C56" 121.0(6) . . ?
N8" C60" C56" 120.3(6) . . ?
N8" C61" H61A 108.9 . . ?
N8" C61" H61B 108.9 . . ?
N8" C61" C62" 113.3(5) . . ?
H61A C61" H61B 107.7 . . ?
C62" C61" H61A 108.9 . . ?
C62" C61" H61B 108.9 . . ?
C17" C62" C30" 119.5(6) . . ?
C17" C62" C61" 119.7(5) . . ?
C30" C62" C61" 120.8(6) . . ?
C47" C63" H63A 109.4 . . ?
C47" C63" H63B 109.4 . . ?
H63A C63" H63B 108.0 . . ?
C64" C63" C47" 111.1(6) . . ?
C64" C63" H63A 109.4 . . ?
C64" C63" H63B 109.4 . . ?
C63" C64" H64A 109.5 . . ?
C63" C64" H64B 109.5 . . ?
C63" C64" H64C 109.5 . . ?
H64A C64" H64B 109.5 . . ?
H64A C64" H64C 109.5 . . ?
H64B C64" H64C 109.5 . . ?
N9" C65" H65A 108.7 . . ?
N9" C65" H65B 108.7 . . ?
C48" C65" N9" 114.4(5) . . ?
C48" C65" H65A 108.7 . . ?
C48" C65" H65B 108.7 . . ?
H65A C65" H65B 107.6 . . ?
N9" C66" H66A 109.1 . . ?
N9" C66" H66B 109.1 . . ?
N9" C66" C67" 112.3(5) . . ?
H66A C66" H66B 107.9 . . ?
C67" C66" H66A 109.1 . . ?
C67" C66" H66B 109.1 . . ?
C68" C67" C66" 122.9(6) . . ?
C68" C67" C72" 118.0(6) . . ?
C72" C67" C66" 119.1(6) . . ?
C67" C68" H68" 118.5 . . ?
C69" C68" C67" 122.9(6) . . ?
C69" C68" H68" 118.5 . . ?
C68" C69" C70" 119.0(6) . . ?
C68" C69" C73" 124.5(6) . . ?
C70" C69" C73" 116.4(6) . . ?
C69" C70" H70" 120.0 . . ?
C71" C70" C69" 120.0(7) . . ?
C71" C70" H70" 120.0 . . ?
C70" C71" H71" 120.1 . . ?
C70" C71" C72" 119.8(6) . . ?
C72" C71" H71" 120.1 . . ?
C67" C72" H72" 119.9 . . ?
C71" C72" C67" 120.2(6) . . ?
C71" C72" H72" 119.9 . . ?
O5X" C73" N10" 121.5(6) . . ?
O5X" C73" C69" 120.0(6) . . ?
N10" C73" C69" 118.5(6) . . ?
N10" C74" H74A 109.9 . . ?
N10" C74" H74B 109.9 . . ?
N10" C74" C75" 109.1(5) . . ?
H74A C74" H74B 108.3 . . ?
C75" C74" H74A 109.9 . . ?
C75" C74" H74B 109.9 . . ?
C30" C75" C43" 119.5(6) . . ?
C30" C75" C74" 121.7(6) . . ?
C43" C75" C74" 118.7(5) . . ?
C49" C76" H76A 109.2 . . ?
C49" C76" H76B 109.2 . . ?
C49" C76" C77" 112.1(5) . . ?
H76A C76" H76B 107.9 . . ?
C77" C76" H76A 109.2 . . ?
C77" C76" H76B 109.2 . . ?
C76" C77" H77A 109.5 . . ?
C76" C77" H77B 109.5 . . ?
C76" C77" H77C 109.5 . . ?
H77A C77" H77B 109.5 . . ?
H77A C77" H77C 109.5 . . ?
H77B C77" H77C 109.5 . . ?
N11" C78" H78A 109.2 . . ?
N11" C78" H78B 109.2 . . ?
C50" C78" N11" 112.2(5) . . ?
C50" C78" H78A 109.2 . . ?
C50" C78" H78B 109.2 . . ?
H78A C78" H78B 107.9 . . ?
N11" C79" H79A 109.6 . . ?
N11" C79" H79B 109.6 . . ?
N11" C79" C80" 110.3(5) . . ?
H79A C79" H79B 108.1 . . ?
C80" C79" H79A 109.6 . . ?
C80" C79" H79B 109.6 . . ?
C81" C80" C79" 120.2(6) . . ?
C85" C80" C79" 119.5(6) . . ?
C85" C80" C81" 120.3(6) . . ?
C80" C81" H81" 120.1 . . ?
C80" C81" C82" 119.8(6) . . ?
C82" C81" H81" 120.1 . . ?
C81" C82" C86" 124.1(6) . . ?
C83" C82" C81" 119.2(6) . . ?
C83" C82" C86" 116.5(6) . . ?
C82" C83" H83" 121.1 . . ?
C84" C83" C82" 117.8(6) . . ?
C84" C83" H83" 121.1 . . ?
C83" C84" H84" 118.7 . . ?
C85" C84" C83" 122.6(7) . . ?
C85" C84" H84" 118.7 . . ?
C80" C85" H85" 120.0 . . ?
C84" C85" C80" 120.0(7) . . ?
C84" C85" H85" 120.0 . . ?
O6X" C86" N12" 120.9(6) . . ?
O6X" C86" C82" 123.0(6) . . ?
N12" C86" C82" 116.1(5) . . ?
N12" C87" H87A 109.9 . . ?
N12" C87" H87B 109.9 . . ?
H87A C87" H87B 108.3 . . ?
C88" C87" N12" 108.9(5) . . ?
C88" C87" H87A 109.9 . . ?
C88" C87" H87B 109.9 . . ?
C17" C88" C87" 121.4(6) . . ?
C43" C88" C17" 118.6(6) . . ?
C43" C88" C87" 120.0(6) . . ?
C51" C89" H89A 109.2 . . ?
C51" C89" H89B 109.2 . . ?
C51" C89" C90" 111.8(5) . . ?
H89A C89" H89B 107.9 . . ?
C90" C89" H89A 109.2 . . ?
C90" C89" H89B 109.2 . . ?
C89" C90" H90A 109.5 . . ?
C89" C90" H90B 109.5 . . ?
C89" C90" H90C 109.5 . . ?
H90A C90" H90B 109.5 . . ?
H90A C90" H90C 109.5 . . ?
H90B C90" H90C 109.5 . . ?
N7" C53" H53A 110.6 . . ?
N7" C53" H53B 110.6 . . ?
N7" C53" C54" 105.7(10) . . ?
H53A C53" H53B 108.7 . . ?
C54" C53" H53A 110.6 . . ?
C54" C53" H53B 110.6 . . ?
C55" C54" C53" 124.5(12) . . ?
C55" C54" C59" 117.8(13) . . ?
C59" C54" C53" 117.7(12) . . ?
C56" C55" H55" 118.5 . . ?
C54" C55" C56" 123.0(12) . . ?
C54" C55" H55" 118.5 . . ?
C58" C59" C54" 118.9(12) . . ?
C58" C59" H59" 120.5 . . ?
C54" C59" H59" 120.5 . . ?
C53B C54B C59B 117.2(12) . . ?
C55B C54B C53B 126.8(12) . . ?
C55B C54B C59B 114.9(12) . . ?
N7" C53B C54B 116.1(12) . . ?
N7" C53B H53C 108.3 . . ?
N7" C53B H53D 108.3 . . ?
C54B C53B H53C 108.3 . . ?
C54B C53B H53D 108.3 . . ?
H53C C53B H53D 107.4 . . ?
C56" C55B H55B 118.3 . . ?
C54B C55B C56" 123.5(11) . . ?
C54B C55B H55B 118.3 . . ?
C58" C59B C54B 119.6(12) . . ?
C58" C59B H59B 120.2 . . ?
C54B C59B H59B 120.2 . . ?
O2D P1D O1D 111.3(3) . . ?
O2D P1D O3D 117.6(3) . . ?
O2D P1D O4D 109.3(3) . . ?
O3D P1D O1D 107.6(3) . . ?
O3D P1D O4D 106.0(3) . . ?
O4D P1D O1D 104.0(3) . . ?
O5D P2D O4D 108.1(3) . . ?
O5D P2D O6D 120.9(3) . . ?
O5D P2D O7D 105.2(3) . . ?
O6D P2D O4D 108.6(3) . . ?
O6D P2D O7D 112.1(3) . . ?
O7D P2D O4D 100.0(3) . . ?
O8D P3D O7D 109.7(3) . . ?
O8D P3D O10D 108.3(3) . . ?
O9D P3D O7D 109.2(3) . . ?
O9D P3D O8D 118.3(3) . . ?
O9D P3D O10D 110.6(3) . . ?
O10D P3D O7D 99.1(2) . . ?
P1D O1D H1D 109.5 . . ?
P1D O4D P2D 128.2(3) . . ?
P2D O7D P3D 136.4(3) . . ?
C1D O10D P3D 117.7(4) . . ?
C5D O11D C2D 108.5(5) . . ?
C3D O12D H12I 109.5 . . ?
C4D O13D H13F 109.5 . . ?
C6D N1D C5D 125.2(6) . . ?
C9D N1D C5D 129.4(6) . . ?
C9D N1D C6D 105.0(6) . . ?
C9D N2D C7D 103.0(6) . . ?
C6D N3D C10D 110.3(6) . . ?
C8D N4D H4D 120.0 . . ?
C10D N4D H4D 120.0 . . ?
C10D N4D C8D 119.9(7) . . ?
H5DA N5D H5DB 120.0 . . ?
C8D N5D H5DA 120.0 . . ?
C8D N5D H5DB 120.0 . . ?
O10D C1D H1DA 109.4 . . ?
O10D C1D H1DB 109.4 . . ?
O10D C1D C2D 111.4(6) . . ?
H1DA C1D H1DB 108.0 . . ?
C2D C1D H1DA 109.4 . . ?
C2D C1D H1DB 109.4 . . ?
O11D C2D C1D 109.2(6) . . ?
O11D C2D H2D 110.0 . . ?
O11D C2D C3D 104.8(5) . . ?
C1D C2D H2D 110.0 . . ?
C1D C2D C3D 112.6(6) . . ?
C3D C2D H2D 110.0 . . ?
O12D C3D C2D 115.7(5) . . ?
O12D C3D H3D 108.0 . . ?
O12D C3D C4D 115.7(6) . . ?
C2D C3D H3D 108.0 . . ?
C2D C3D C4D 100.9(5) . . ?
C4D C3D H3D 108.0 . . ?
O13D C4D C3D 109.3(5) . . ?
O13D C4D H4DA 111.2 . . ?
O13D C4D C5D 112.5(6) . . ?
C3D C4D H4DA 111.2 . . ?
C5D C4D C3D 100.9(6) . . ?
C5D C4D H4DA 111.2 . . ?
O11D C5D N1D 108.1(6) . . ?
O11D C5D C4D 108.0(5) . . ?
O11D C5D H5D 108.9 . . ?
N1D C5D C4D 113.8(6) . . ?
N1D C5D H5D 108.9 . . ?
C4D C5D H5D 108.9 . . ?
N3D C6D N1D 127.5(7) . . ?
N3D C6D C7D 128.6(7) . . ?
C7D C6D N1D 103.9(6) . . ?
N2D C7D C6D 112.9(7) . . ?
N2D C7D C8D 131.8(7) . . ?
C6D C7D C8D 115.1(7) . . ?
N4D C8D C7D 117.6(7) . . ?
N5D C8D N4D 120.0(7) . . ?
N5D C8D C7D 122.3(7) . . ?
N1D C9D H9D 122.4 . . ?
N2D C9D N1D 115.2(6) . . ?
N2D C9D H9D 122.4 . . ?
N3D C10D H10F 115.9 . . ?
N4D C10D N3D 128.2(7) . . ?
N4D C10D H10F 115.9 . . ?
O1E P1E O4E 101.3(3) . . ?
O2E P1E O1E 106.6(2) . . ?
O2E P1E O3E 121.0(3) . . ?
O2E P1E O4E 104.9(3) . . ?
O3E P1E O1E 111.2(3) . . ?
O3E P1E O4E 109.9(3) . . ?
O4E P2E O7F 86.3(6) . . ?
O5E P2E O4E 107.4(3) . . ?
O5E P2E O7E 104.3(3) . . ?
O5E P2E O7F 113.1(6) . . ?
O6E P2E O4E 110.2(3) . . ?
O6E P2E O5E 120.2(3) . . ?
O6E P2E O7E 106.5(3) . . ?
O6E P2E O7F 114.1(6) . . ?
O7E P2E O4E 107.5(3) . . ?
O7E P3E O10E 99.6(4) . . ?
O8E P3E O7E 106.7(4) . . ?
O8E P3E O10E 112.2(3) . . ?
O9E P3E O7E 109.7(4) . . ?
O9E P3E O8E 120.4(4) . . ?
O9E P3E O10E 106.3(4) . . ?
O8F P3F O7F 109.7(11) . . ?
O9F P3F O7F 115.5(10) . . ?
O9F P3F O8F 113.9(10) . . ?
O9F P3F O10F 107.8(10) . . ?
O10F P3F O7F 98.2(10) . . ?
O10F P3F O8F 110.5(11) . . ?
P1E O1E H1E 109.5 . . ?
P2E O4E P1E 123.5(3) . . ?
C5E O11E C2E 110.5(6) . . ?
C3E O12E H12E 109.5 . . ?
C4E O13E H13E 109.5 . . ?
P2E O7E P3E 137.6(5) . . ?
C1F O10E P3E 113.4(5) . . ?
P3F O7F P2E 135.2(11) . . ?
C1F O10F P3F 126.9(14) . . ?
C5E N1E C9E 129.4(7) . . ?
C6E N1E C5E 125.5(8) . . ?
C6E N1E C9E 105.1(7) . . ?
C9E N2E C7E 103.8(7) . . ?
C10E N3E C6E 108.5(8) . . ?
C8E N4E H4E 120.4 . . ?
C10E N4E H4E 120.4 . . ?
C10E N4E C8E 119.2(8) . . ?
H5EA N5E H5EB 120.0 . . ?
C8E N5E H5EA 120.0 . . ?
C8E N5E H5EB 120.0 . . ?
O10E C1F H1FA 108.5 . . ?
O10E C1F H1FB 108.5 . . ?
O10E C1F C2E 114.9(6) . . ?
O10F C1F H1FC 112.9 . . ?
O10F C1F H1FD 112.9 . . ?
O10F C1F C2E 94.2(9) . . ?
H1FA C1F H1FB 107.5 . . ?
H1FC C1F H1FD 110.3 . . ?
C2E C1F H1FA 108.5 . . ?
C2E C1F H1FB 108.5 . . ?
C2E C1F H1FC 112.9 . . ?
C2E C1F H1FD 112.9 . . ?
O11E C2E C1F 108.8(6) . . ?
O11E C2E H2E 109.4 . . ?
O11E C2E C3E 107.2(6) . . ?
C1F C2E H2E 109.4 . . ?
C1F C2E C3E 112.6(7) . . ?
C3E C2E H2E 109.4 . . ?
O12E C3E C2E 112.9(7) . . ?
O12E C3E H3E 111.8 . . ?
O12E C3E C4E 107.8(6) . . ?
C2E C3E H3E 111.8 . . ?
C2E C3E C4E 100.3(6) . . ?
C4E C3E H3E 111.8 . . ?
O13E C4E C3E 110.6(6) . . ?
O13E C4E H4EA 109.8 . . ?
O13E C4E C5E 116.4(6) . . ?
C3E C4E H4EA 109.8 . . ?
C5E C4E C3E 100.1(6) . . ?
C5E C4E H4EA 109.8 . . ?
O11E C5E C4E 102.9(6) . . ?
O11E C5E H5E 108.7 . . ?
N1E C5E O11E 111.7(6) . . ?
N1E C5E C4E 115.8(7) . . ?
N1E C5E H5E 108.7 . . ?
C4E C5E H5E 108.7 . . ?
N1E C6E N3E 125.8(8) . . ?
N1E C6E C7E 108.5(8) . . ?
N3E C6E C7E 125.7(7) . . ?
N2E C7E C6E 109.5(7) . . ?
C8E C7E N2E 132.1(9) . . ?
C8E C7E C6E 118.4(9) . . ?
N5E C8E N4E 118.6(8) . . ?
N5E C8E C7E 124.4(9) . . ?
C7E C8E N4E 117.0(9) . . ?
N1E C9E H9E 123.5 . . ?
N2E C9E N1E 113.1(7) . . ?
N2E C9E H9E 123.5 . . ?
N3E C10E H10E 114.5 . . ?
N4E C10E N3E 131.1(10) . . ?
N4E C10E H10E 114.5 . . ?
H1SA O1S H1SB 104.4 . . ?
H2SA O2S H2SB 104.4 . . ?
H3SA O3S H3SB 104.3 . . ?
H4SA O4S H4SB 104.5 . . ?
H5SA O5S H5SB 104.5 . . ?
H6SA O6S H6SB 109.7(6) . . ?
H7SA O7S H7SB 104.4 . . ?
H8SA O8S H8SB 104.6 . . ?
H9SA O9S H9SB 110.3(6) . . ?
H10G O10S H10H 97.8(5) . . ?
H11G O11S H11H 100.8(6) . . ?
H12J O12S H12K 104.5 . . ?
H13G O13S H13H 104.5 . . ?
H14A O14S H14B 104.6 . . ?
H15A O15S H15B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1X C8X C9X C11 103.6(7) . . . . ?
N1X C8X C9X C14 -76.9(8) . . . . ?
N2X C16 C17 C62 78.7(7) . . . . ?
N2X C16 C17 C88 -100.8(7) . . . . ?
N3X C21 C22 C23 128.7(7) . . . . ?
N3X C21 C22 C27 -50.6(9) . . . . ?
N4X C29 C30 C62 -86.6(7) . . . . ?
N4X C29 C30 C75 86.5(7) . . . . ?
N5X C34 C35 C36 -53.5(8) . . . . ?
N5X C34 C35 C40 133.6(7) . . . . ?
N6X C42 C43 C75 -94.7(7) . . . . ?
N6X C42 C43 C88 87.6(7) . . . . ?
N7 C53 C54 C55 34.6(10) . . . . ?
N7 C53 C54 C59 -148.0(6) . . . . ?
N8 C61 C62 C17 89.6(7) . . . . ?
N8 C61 C62 C30 -88.0(7) . . . . ?
N9 C66 C67 C68 -105.7(7) . . . . ?
N9 C66 C67 C72 79.4(8) . . . . ?
N10 C74 C75 C30 97.5(7) . . . . ?
N10 C74 C75 C43 -79.1(7) . . . . ?
N11 C79 C80 C81 104.0(7) . . . . ?
N11 C79 C80 C85 -73.9(8) . . . . ?
N12 C87 C88 C17 -94.5(7) . . . . ?
N12 C87 C88 C43 85.1(7) . . . . ?
C1X C2X C3X C4X 2.9(9) . . . . ?
C1X C2X C3X C20 -178.3(6) . . . . ?
C1X C2X C18 C19 -80.5(8) . . . . ?
C1X C6X C44 C45 85.1(7) . . . . ?
C2X C1X C6X C5X 2.0(9) . . . . ?
C2X C1X C6X C44 -174.0(6) . . . . ?
C2X C1X C7X N1X -96.0(7) . . . . ?
C2X C3X C4X C5X 1.1(10) . . . . ?
C2X C3X C4X C31 176.3(6) . . . . ?
C2X C3X C20 N3X 78.3(8) . . . . ?
C3X C2X C18 C19 94.9(7) . . . . ?
C3X C4X C5X C6X -3.7(10) . . . . ?
C3X C4X C5X C33 174.3(6) . . . . ?
C3X C4X C31 C32 -86.9(9) . . . . ?
C4X C3X C20 N3X -102.9(8) . . . . ?
C4X C5X C6X C1X 2.2(9) . . . . ?
C4X C5X C6X C44 178.1(6) . . . . ?
C4X C5X C33 N5X 91.4(7) . . . . ?
C5X C4X C31 C32 88.4(8) . . . . ?
C5X C6X C44 C45 -90.8(7) . . . . ?
C6X C1X C2X C3X -4.5(9) . . . . ?
C6X C1X C2X C18 171.0(6) . . . . ?
C6X C1X C7X N1X 84.7(7) . . . . ?
C6X C5X C33 N5X -90.5(7) . . . . ?
C7X N1X C8X C9X 163.3(5) . . . . ?
C7X C1X C2X C3X 176.3(5) . . . . ?
C7X C1X C2X C18 -8.2(9) . . . . ?
C7X C1X C6X C5X -178.8(5) . . . . ?
C7X C1X C6X C44 5.2(8) . . . . ?
C8X N1X C7X C1X 57.2(7) . . . . ?
C8X C9X C11 C1A 179.6(6) . . . . ?
C8X C9X C14 C1C -176.5(6) . . . . ?
C11 C1A C12 C1C 1.8(10) . . . . ?
C11 C1A C15 O1X 156.5(6) . . . . ?
C11 C1A C15 N2X -25.4(9) . . . . ?
C11 C9X C14 C1C 3.0(11) . . . . ?
C12 C1A C11 C9X -2.5(9) . . . . ?
C12 C1A C15 O1X -18.1(10) . . . . ?
C12 C1A C15 N2X 159.9(6) . . . . ?
C12 C1C C14 C9X -3.6(11) . . . . ?
C14 C1C C12 C1A 1.3(11) . . . . ?
C14 C9X C11 C1A 0.1(10) . . . . ?
C15 N2X C16 C17 -124.9(7) . . . . ?
C15 C1A C11 C9X -177.1(6) . . . . ?
C15 C1A C12 C1C 176.7(6) . . . . ?
C16 N2X C15 O1X -12.4(10) . . . . ?
C16 N2X C15 C1A 169.6(6) . . . . ?
C16 C17 C62 C30 176.9(5) . . . . ?
C16 C17 C62 C61 -0.8(9) . . . . ?
C16 C17 C88 C43 178.4(6) . . . . ?
C16 C17 C88 C87 -2.0(9) . . . . ?
C18 C2X C3X C4X -172.7(6) . . . . ?
C18 C2X C3X C20 6.1(9) . . . . ?
C20 N3X C21 C22 172.9(5) . . . . ?
C20 C3X C4X C5X -177.6(6) . . . . ?
C20 C3X C4X C31 -2.5(10) . . . . ?
C21 N3X C20 C3X 72.6(7) . . . . ?
C21 C22 C23 C24 176.0(6) . . . . ?
C21 C22 C27 C26 -178.5(7) . . . . ?
C22 C23 C24 C25 1.5(11) . . . . ?
C22 C23 C24 C28 -176.3(6) . . . . ?
C23 C22 C27 C26 2.1(12) . . . . ?
C23 C24 C25 C26 4.5(11) . . . . ?
C23 C24 C28 O2X 151.6(7) . . . . ?
C23 C24 C28 N4X -23.6(9) . . . . ?
C24 C25 C26 C27 -6.9(12) . . . . ?
C25 C24 C28 O2X -26.2(9) . . . . ?
C25 C24 C28 N4X 158.7(6) . . . . ?
C25 C26 C27 C22 3.5(12) . . . . ?
C27 C22 C23 C24 -4.6(11) . . . . ?
C28 N4X C29 C30 -165.7(6) . . . . ?
C28 C24 C25 C26 -177.7(7) . . . . ?
C29 N4X C28 O2X 3.3(10) . . . . ?
C29 N4X C28 C24 178.0(5) . . . . ?
C29 C30 C62 C17 -179.2(5) . . . . ?
C29 C30 C62 C61 -1.6(8) . . . . ?
C29 C30 C75 C43 -179.4(6) . . . . ?
C29 C30 C75 C74 4.0(9) . . . . ?
C31 C4X C5X C6X -179.1(6) . . . . ?
C31 C4X C5X C33 -1.1(9) . . . . ?
C33 N5X C34 C35 -159.2(6) . . . . ?
C33 C5X C6X C1X -175.8(5) . . . . ?
C33 C5X C6X C44 0.1(9) . . . . ?
C34 N5X C33 C5X -148.0(6) . . . . ?
C34 C35 C36 C37 -176.4(6) . . . . ?
C34 C35 C40 C39 178.2(7) . . . . ?
C35 C36 C37 C38 -0.3(10) . . . . ?
C35 C36 C37 C41 179.8(6) . . . . ?
C36 C35 C40 C39 5.2(11) . . . . ?
C36 C37 C38 C39 2.5(11) . . . . ?
C36 C37 C41 O3X -158.2(7) . . . . ?
C36 C37 C41 N6X 22.1(10) . . . . ?
C37 C38 C39 C40 -0.9(12) . . . . ?
C38 C37 C41 O3X 21.8(10) . . . . ?
C38 C37 C41 N6X -157.8(6) . . . . ?
C38 C39 C40 C35 -3.0(11) . . . . ?
C40 C35 C36 C37 -3.5(10) . . . . ?
C41 N6X C42 C43 179.0(6) . . . . ?
C41 C37 C38 C39 -177.6(7) . . . . ?
C42 N6X C41 O3X 0.5(9) . . . . ?
C42 N6X C41 C37 -179.8(6) . . . . ?
C42 C43 C75 C30 -176.0(6) . . . . ?
C42 C43 C75 C74 0.5(9) . . . . ?
C42 C43 C88 C17 179.9(5) . . . . ?
C42 C43 C88 C87 0.2(9) . . . . ?
C46 C47 C48 C49 0.3(9) . . . . ?
C46 C47 C48 C65 -175.1(5) . . . . ?
C46 C47 C63 C64 87.0(7) . . . . ?
C46 C51 C89 C90 -89.2(7) . . . . ?
C47 C46 C51 C50 0.9(9) . . . . ?
C47 C46 C51 C89 -176.9(5) . . . . ?
C47 C46 C52 N7 91.8(7) . . . . ?
C47 C48 C49 C50 2.1(9) . . . . ?
C47 C48 C49 C76 -168.4(6) . . . . ?
C47 C48 C65 N9 -84.8(7) . . . . ?
C48 C47 C63 C64 -85.9(7) . . . . ?
C48 C49 C50 C51 -3.1(9) . . . . ?
C48 C49 C50 C78 -179.2(5) . . . . ?
C48 C49 C76 C77 83.7(7) . . . . ?
C49 C48 C65 N9 99.7(6) . . . . ?
C49 C50 C51 C46 1.7(9) . . . . ?
C49 C50 C51 C89 179.4(6) . . . . ?
C49 C50 C78 N11 -101.1(7) . . . . ?
C50 C49 C76 C77 -86.4(7) . . . . ?
C50 C51 C89 C90 93.1(7) . . . . ?
C51 C46 C47 C48 -1.8(9) . . . . ?
C51 C46 C47 C63 -174.7(5) . . . . ?
C51 C46 C52 N7 -89.5(7) . . . . ?
C51 C50 C78 N11 82.7(7) . . . . ?
C52 N7 C53 C54 165.8(5) . . . . ?
C52 C46 C47 C48 176.8(6) . . . . ?
C52 C46 C47 C63 3.9(8) . . . . ?
C52 C46 C51 C50 -177.8(6) . . . . ?
C52 C46 C51 C89 4.5(9) . . . . ?
C53 N7 C52 C46 147.3(5) . . . . ?
C53 C54 C55 C56 179.5(6) . . . . ?
C53 C54 C59 C58 -177.5(6) . . . . ?
C54 C55 C56 C57 -3.0(10) . . . . ?
C54 C55 C56 C60 -178.9(7) . . . . ?
C55 C54 C59 C58 0.1(10) . . . . ?
C55 C56 C57 C58 1.6(10) . . . . ?
C55 C56 C60 O4X 180.0(7) . . . . ?
C55 C56 C60 N8 3.1(12) . . . . ?
C56 C57 C58 C59 0.6(11) . . . . ?
C57 C56 C60 O4X 4.1(11) . . . . ?
C57 C56 C60 N8 -172.7(7) . . . . ?
C57 C58 C59 C54 -1.4(11) . . . . ?
C59 C54 C55 C56 2.2(10) . . . . ?
C60 N8 C61 C62 170.7(6) . . . . ?
C60 C56 C57 C58 177.7(7) . . . . ?
C61 N8 C60 O4X 0.0(11) . . . . ?
C61 N8 C60 C56 176.8(6) . . . . ?
C62 C17 C88 C43 -1.1(9) . . . . ?
C62 C17 C88 C87 178.5(6) . . . . ?
C62 C30 C75 C43 -6.5(9) . . . . ?
C62 C30 C75 C74 176.9(6) . . . . ?
C63 C47 C48 C49 173.0(5) . . . . ?
C63 C47 C48 C65 -2.4(9) . . . . ?
C65 N9 C66 C67 -164.3(5) . . . . ?
C65 C48 C49 C50 177.6(5) . . . . ?
C65 C48 C49 C76 7.1(8) . . . . ?
C66 N9 C65 C48 -59.4(7) . . . . ?
C66 C67 C68 C69 -173.4(6) . . . . ?
C66 C67 C72 C71 172.7(7) . . . . ?
C67 C68 C69 C70 0.8(11) . . . . ?
C67 C68 C69 C73 177.5(6) . . . . ?
C68 C67 C72 C71 -2.4(11) . . . . ?
C68 C69 C70 C71 -2.5(12) . . . . ?
C68 C69 C73 O5X -158.4(7) . . . . ?
C68 C69 C73 N10 22.4(10) . . . . ?
C69 C70 C71 C72 1.6(13) . . . . ?
C70 C69 C73 O5X 18.3(9) . . . . ?
C70 C69 C73 N10 -160.9(6) . . . . ?
C70 C71 C72 C67 0.9(13) . . . . ?
C72 C67 C68 C69 1.6(11) . . . . ?
C73 N10 C74 C75 124.5(6) . . . . ?
C73 C69 C70 C71 -179.3(7) . . . . ?
C74 N10 C73 O5X 8.6(9) . . . . ?
C74 N10 C73 C69 -172.2(5) . . . . ?
C75 C30 C62 C17 7.5(9) . . . . ?
C75 C30 C62 C61 -174.9(6) . . . . ?
C75 C43 C88 C17 2.2(9) . . . . ?
C75 C43 C88 C87 -177.5(6) . . . . ?
C76 C49 C50 C51 167.4(6) . . . . ?
C76 C49 C50 C78 -8.7(9) . . . . ?
C78 N11 C79 C80 164.3(5) . . . . ?
C78 C50 C51 C46 177.8(6) . . . . ?
C78 C50 C51 C89 -4.5(9) . . . . ?
C79 N11 C78 C50 66.8(7) . . . . ?
C79 C80 C81 C82 177.4(6) . . . . ?
C79 C80 C85 C84 179.8(6) . . . . ?
C80 C81 C82 C83 2.4(10) . . . . ?
C80 C81 C82 C86 -177.4(6) . . . . ?
C81 C80 C85 C84 1.9(10) . . . . ?
C81 C82 C83 C84 2.6(10) . . . . ?
C81 C82 C86 O6X -157.6(7) . . . . ?
C81 C82 C86 N12 22.3(9) . . . . ?
C82 C83 C84 C85 -5.6(11) . . . . ?
C83 C82 C86 O6X 22.6(10) . . . . ?
C83 C82 C86 N12 -157.5(6) . . . . ?
C83 C84 C85 C80 3.4(11) . . . . ?
C85 C80 C81 C82 -4.7(11) . . . . ?
C86 N12 C87 C88 163.7(6) . . . . ?
C86 C82 C83 C84 -177.6(6) . . . . ?
C87 N12 C86 O6X -1.7(9) . . . . ?
C87 N12 C86 C82 178.4(6) . . . . ?
C88 C17 C62 C30 -3.6(9) . . . . ?
C88 C17 C62 C61 178.7(6) . . . . ?
C88 C43 C75 C30 1.7(10) . . . . ?
C88 C43 C75 C74 178.2(6) . . . . ?
P3 O10 C1 C2 135.9(5) . . . . ?
O1 P1 O4 P2 22.7(6) . . . . ?
O2 P1 O4 P2 -97.4(6) . . . . ?
O3 P1 O4 P2 139.0(5) . . . . ?
O4 P2 O7 P3 -101.8(6) . . . . ?
O5 P2 O4 P1 13.4(6) . . . . ?
O5 P2 O7 P3 146.3(6) . . . . ?
O6 P2 O4 P1 145.8(5) . . . . ?
O6 P2 O7 P3 13.1(7) . . . . ?
O7 P2 O4 P1 -96.2(5) . . . . ?
O7 P3 O10 C1 59.4(5) . . . . ?
O8 P3 O7 P2 92.1(6) . . . . ?
O8 P3 O10 C1 172.1(5) . . . . ?
O9 P3 O7 P2 -39.3(7) . . . . ?
O9 P3 O10 C1 -56.5(5) . . . . ?
O10 P3 O7 P2 -155.8(6) . . . . ?
O10 C1 C2 O11 65.3(7) . . . . ?
O10 C1 C2 C3 -179.1(6) . . . . ?
O11 C2 C3 O12 -167.0(7) . . . . ?
O11 C2 C3 C4 -33.4(7) . . . . ?
O12 C3 C4 O13 47.1(11) . . . . ?
O12 C3 C4 C5 167.3(7) . . . . ?
O13 C4 C5 O11 89.3(7) . . . . ?
O13 C4 C5 N1 -157.4(7) . . . . ?
N1 C6 C7 N2 2.8(8) . . . . ?
N1 C6 C7 C8 175.2(6) . . . . ?
N2 C7 C8 N4 -179.6(8) . . . . ?
N2 C7 C8 N5 -2.4(13) . . . . ?
N3 C6 C7 N2 178.3(7) . . . . ?
N3 C6 C7 C8 -9.3(12) . . . . ?
C1 C2 C3 O12 72.6(9) . . . . ?
C1 C2 C3 C4 -153.7(6) . . . . ?
C2 O11 C5 N1 -109.0(6) . . . . ?
C2 O11 C5 C4 8.9(8) . . . . ?
C2 C3 C4 O13 -80.8(8) . . . . ?
C2 C3 C4 C5 39.4(8) . . . . ?
C3 C4 C5 O11 -30.2(8) . . . . ?
C3 C4 C5 N1 83.1(7) . . . . ?
C5 O11 C2 C1 138.4(6) . . . . ?
C5 O11 C2 C3 14.7(8) . . . . ?
C5 N1 C6 N3 2.7(12) . . . . ?
C5 N1 C6 C7 178.1(6) . . . . ?
C5 N1 C9 N2 -179.8(7) . . . . ?
C6 N1 C5 O11 176.9(6) . . . . ?
C6 N1 C5 C4 64.8(9) . . . . ?
C6 N1 C9 N2 -0.3(9) . . . . ?
C6 N3 C10 N4 5.3(13) . . . . ?
C6 C7 C8 N4 9.7(10) . . . . ?
C6 C7 C8 N5 -173.0(7) . . . . ?
C7 N2 C9 N1 2.0(8) . . . . ?
C8 N4 C10 N3 -4.0(14) . . . . ?
C9 N1 C5 O11 -3.7(10) . . . . ?
C9 N1 C5 C4 -115.8(9) . . . . ?
C9 N1 C6 N3 -176.9(8) . . . . ?
C9 N1 C6 C7 -1.5(7) . . . . ?
C9 N2 C7 C6 -3.0(8) . . . . ?
C9 N2 C7 C8 -173.8(8) . . . . ?
C10 N3 C6 N1 176.1(7) . . . . ?
C10 N3 C6 C7 1.8(11) . . . . ?
C10 N4 C8 N5 178.5(8) . . . . ?
C10 N4 C8 C7 -4.3(11) . . . . ?
P3A O10A C1G C2A 172.9(6) . . . . ?
O1A P1A O4A P2A -47.5(4) . . . . ?
O2A P1A O4A P2A -158.0(3) . . . . ?
O3A P1A O4A P2A 70.6(4) . . . . ?
O4A P2A O7A P3A 63.8(5) . . . . ?
O5A P2A O4A P1A 9.3(4) . . . . ?
O5A P2A O7A P3A 176.3(4) . . . . ?
O6A P2A O4A P1A -123.2(4) . . . . ?
O6A P2A O7A P3A -50.9(5) . . . . ?
O7A P2A O4A P1A 121.3(3) . . . . ?
O7A P3A O10A C1G 28.2(8) . . . . ?
O8A P3A O7A P2A 64.9(6) . . . . ?
O8A P3A O10A C1G 143.1(7) . . . . ?
O9A P3A O7A P2A -67.9(5) . . . . ?
O9A P3A O10A C1G -88.9(8) . . . . ?
O10A P3A O7A P2A 174.7(5) . . . . ?
O10A C1G C2A O11A 156.5(7) . . . . ?
O10A C1G C2A C3A -82.4(8) . . . . ?
O11A C2A C3A O12A -90.8(8) . . . . ?
O11A C2A C3A C4A 19.2(9) . . . . ?
O12A C3A C4A O13A -47.7(9) . . . . ?
O12A C3A C4A C5A 78.7(7) . . . . ?
O13A C4A C5A O11A 166.8(7) . . . . ?
O13A C4A C5A N1A -74.4(9) . . . . ?
N1A C6A C7A N2A -5.2(10) . . . . ?
N1A C6A C7A C8A 179.5(8) . . . . ?
N2A C7A C8A N4A -172.5(9) . . . . ?
N2A C7A C8A N5A 4.4(16) . . . . ?
N3A C6A C7A N2A 177.1(8) . . . . ?
N3A C6A C7A C8A 1.8(13) . . . . ?
C1G C2A C3A O12A 149.8(7) . . . . ?
C1G C2A C3A C4A -100.2(7) . . . . ?
C2A O11A C5A N1A -153.8(7) . . . . ?
C2A O11A C5A C4A -30.3(8) . . . . ?
C2A C3A C4A O13A -162.3(7) . . . . ?
C2A C3A C4A C5A -36.0(7) . . . . ?
C3A C4A C5A O11A 41.6(7) . . . . ?
C3A C4A C5A N1A 160.5(6) . . . . ?
C5A O11A C2A C1G 127.8(7) . . . . ?
C5A O11A C2A C3A 7.6(9) . . . . ?
C5A N1A C6A N3A -3.7(13) . . . . ?
C5A N1A C6A C7A 178.6(7) . . . . ?
C5A N1A C9A N2A -173.5(8) . . . . ?
C6A N1A C5A O11A -107.0(9) . . . . ?
C6A N1A C5A C4A 139.4(8) . . . . ?
C6A N1A C9A N2A 4.7(10) . . . . ?
C6A N3A C10A N4A 4.1(12) . . . . ?
C6A C7A C8A N4A 1.9(13) . . . . ?
C6A C7A C8A N5A 178.8(9) . . . . ?
C7A N2A C9A N1A -7.4(10) . . . . ?
C8A N4A C10A N3A -0.8(13) . . . . ?
C9A N1A C5A O11A 70.7(10) . . . . ?
C9A N1A C5A C4A -42.8(11) . . . . ?
C9A N1A C6A N3A 178.1(8) . . . . ?
C9A N1A C6A C7A 0.5(9) . . . . ?
C9A N2A C7A C6A 7.6(10) . . . . ?
C9A N2A C7A C8A -177.6(10) . . . . ?
C10A N3A C6A N1A 178.3(7) . . . . ?
C10A N3A C6A C7A -4.5(11) . . . . ?
C10A N4A C8A N5A -179.4(8) . . . . ?
C10A N4A C8A C7A -2.4(13) . . . . ?
N1X' C8X' C9X' C13 99.7(7) . . . . ?
N1X' C8X' C9X' C14' -79.3(9) . . . . ?
N2X' C16' C17' C62' 82.7(7) . . . . ?
N2X' C16' C17' C88' -97.1(7) . . . . ?
N3X' C21' C22' C23' 134.6(7) . . . . ?
N3X' C21' C22' C27' -48.2(9) . . . . ?
N4X' C29' C30' C62' -85.1(6) . . . . ?
N4X' C29' C30' C75' 91.1(7) . . . . ?
N5X' C34' C35' C36' -45.7(9) . . . . ?
N5X' C34' C35' C40' 138.7(6) . . . . ?
N6X' C42' C43' C75' -94.4(7) . . . . ?
N6X' C42' C43' C88' 89.9(7) . . . . ?
N7' C53' C54' C55' 41.3(9) . . . . ?
N7' C53' C54' C59' -142.8(6) . . . . ?
N8' C61' C62' C17' 87.8(7) . . . . ?
N8' C61' C62' C30' -92.0(7) . . . . ?
N9' C66' C67' C68' -107.7(7) . . . . ?
N9' C66' C67' C72' 78.5(8) . . . . ?
N10' C74' C75' C30' 96.9(7) . . . . ?
N10' C74' C75' C43' -83.5(7) . . . . ?
N11' C79' C80' C81' -125.9(7) . . . . ?
N11' C79' C80' C85' 58.1(8) . . . . ?
N12' C87' C88' C17' -92.5(6) . . . . ?
N12' C87' C88' C43' 88.7(7) . . . . ?
C1X' C2X' C3X' C4X' 7.2(10) . . . . ?
C1X' C2X' C3X' C20' -177.0(6) . . . . ?
C1X' C2X' C18' C19' -84.2(8) . . . . ?
C1X' C6X' C44' C45' 85.7(7) . . . . ?
C2X' C1X' C6X' C5X' 3.6(9) . . . . ?
C2X' C1X' C6X' C44' -171.8(6) . . . . ?
C2X' C1X' C7X' N1X' -94.9(8) . . . . ?
C2X' C3X' C4X' C5X' -0.5(9) . . . . ?
C2X' C3X' C4X' C31' 175.3(6) . . . . ?
C2X' C3X' C20' N3X' 75.8(8) . . . . ?
C3X' C2X' C18' C19' 94.2(8) . . . . ?
C3X' C4X' C5X' C6X' -4.4(10) . . . . ?
C3X' C4X' C5X' C33' 175.4(6) . . . . ?
C3X' C4X' C31' C32' -87.2(8) . . . . ?
C4X' C3X' C20' N3X' -108.4(7) . . . . ?
C4X' C5X' C6X' C1X' 3.0(9) . . . . ?
C4X' C5X' C6X' C44' 178.3(6) . . . . ?
C4X' C5X' C33' N5X' 88.6(7) . . . . ?
C5X' C4X' C31' C32' 88.6(8) . . . . ?
C5X' C6X' C44' C45' -89.5(7) . . . . ?
C6X' C1X' C2X' C3X' -8.6(10) . . . . ?
C6X' C1X' C2X' C18' 169.7(6) . . . . ?
C6X' C1X' C7X' N1X' 88.3(8) . . . . ?
C6X' C5X' C33' N5X' -91.6(7) . . . . ?
C7X' N1X' C8X' C9X' 166.1(6) . . . . ?
C7X' C1X' C2X' C3X' 174.6(6) . . . . ?
C7X' C1X' C2X' C18' -7.0(10) . . . . ?
C7X' C1X' C6X' C5X' -179.5(6) . . . . ?
C7X' C1X' C6X' C44' 5.2(9) . . . . ?
C8X' N1X' C7X' C1X' 58.3(8) . . . . ?
C8X' C9X' C13 C11' -179.7(6) . . . . ?
C8X' C9X' C14' C13' -179.0(7) . . . . ?
C11' C12' C13' C14' 0.5(11) . . . . ?
C12' C11' C13 C9X' -0.7(9) . . . . ?
C12' C11' C15' O1X' -19.0(9) . . . . ?
C12' C11' C15' N2X' 157.9(6) . . . . ?
C12' C13' C14' C9X' -2.0(12) . . . . ?
C13 C9X' C14' C13' 2.1(12) . . . . ?
C13 C11' C12' C13' 0.8(10) . . . . ?
C13 C11' C15' O1X' 158.0(6) . . . . ?
C13 C11' C15' N2X' -25.1(9) . . . . ?
C14' C9X' C13 C11' -0.8(10) . . . . ?
C15' N2X' C16' C17' -125.8(7) . . . . ?
C15' C11' C12' C13' 178.0(6) . . . . ?
C15' C11' C13 C9X' -177.6(6) . . . . ?
C16' N2X' C15' O1X' -13.4(10) . . . . ?
C16' N2X' C15' C11' 169.7(5) . . . . ?
C16' C17' C62' C30' 178.5(5) . . . . ?
C16' C17' C62' C61' -1.3(8) . . . . ?
C16' C17' C88' C43' 179.4(6) . . . . ?
C16' C17' C88' C87' 0.5(8) . . . . ?
C18' C2X' C3X' C4X' -171.1(6) . . . . ?
C18' C2X' C3X' C20' 4.6(9) . . . . ?
C20' N3X' C21' C22' 174.6(5) . . . . ?
C20' C3X' C4X' C5X' -176.3(6) . . . . ?
C20' C3X' C4X' C31' -0.4(10) . . . . ?
C21' N3X' C20' C3X' 75.7(7) . . . . ?
C21' C22' C23' C24' 175.1(6) . . . . ?
C21' C22' C27' C26' -179.8(7) . . . . ?
C22' C23' C24' C25' 2.3(11) . . . . ?
C22' C23' C24' C28' -175.5(6) . . . . ?
C23' C22' C27' C26' -2.6(12) . . . . ?
C23' C24' C25' C26' 2.7(11) . . . . ?
C23' C24' C28' O2X' 145.1(7) . . . . ?
C23' C24' C28' N4X' -31.9(9) . . . . ?
C24' C25' C26' C27' -7.1(11) . . . . ?
C25' C24' C28' O2X' -32.6(9) . . . . ?
C25' C24' C28' N4X' 150.4(6) . . . . ?
C25' C26' C27' C22' 7.0(11) . . . . ?
C27' C22' C23' C24' -2.1(11) . . . . ?
C28' N4X' C29' C30' -165.2(5) . . . . ?
C28' C24' C25' C26' -179.6(6) . . . . ?
C29' N4X' C28' O2X' 0.6(9) . . . . ?
C29' N4X' C28' C24' 177.5(5) . . . . ?
C29' C30' C62' C17' 179.6(5) . . . . ?
C29' C30' C62' C61' -0.6(8) . . . . ?
C29' C30' C75' C43' -178.9(5) . . . . ?
C29' C30' C75' C74' 0.7(9) . . . . ?
C31' C4X' C5X' C6X' 179.7(6) . . . . ?
C31' C4X' C5X' C33' -0.4(9) . . . . ?
C33' N5X' C34' C35' -162.4(6) . . . . ?
C33' C5X' C6X' C1X' -176.9(5) . . . . ?
C33' C5X' C6X' C44' -1.6(9) . . . . ?
C34' N5X' C33' C5X' -148.5(5) . . . . ?
C34' C35' C36' C37' -175.4(6) . . . . ?
C34' C35' C40' C39' 176.0(7) . . . . ?
C35' C36' C37' C38' -1.5(10) . . . . ?
C35' C36' C37' C41' 177.3(6) . . . . ?
C36' C35' C40' C39' 0.3(11) . . . . ?
C36' C37' C38' C39' 2.5(11) . . . . ?
C36' C37' C41' O3X' -167.9(6) . . . . ?
C36' C37' C41' N6X' 16.6(10) . . . . ?
C37' C38' C39' C40' -2.2(12) . . . . ?
C38' C37' C41' O3X' 10.9(9) . . . . ?
C38' C37' C41' N6X' -164.6(6) . . . . ?
C38' C39' C40' C35' 0.8(12) . . . . ?
C40' C35' C36' C37' 0.1(10) . . . . ?
C41' N6X' C42' C43' 179.7(5) . . . . ?
C41' C37' C38' C39' -176.4(7) . . . . ?
C42' N6X' C41' O3X' 1.0(9) . . . . ?
C42' N6X' C41' C37' 176.5(6) . . . . ?
C42' C43' C75' C30' -174.9(5) . . . . ?
C42' C43' C75' C74' 5.5(8) . . . . ?
C42' C43' C88' C17' 176.4(5) . . . . ?
C42' C43' C88' C87' -4.8(9) . . . . ?
C46' C47' C48' C49' -3.4(9) . . . . ?
C46' C47' C48' C65' -175.9(5) . . . . ?
C46' C47' C63' C64' 88.1(7) . . . . ?
C46' C51' C89' C90' -92.4(7) . . . . ?
C47' C46' C51' C50' 2.9(9) . . . . ?
C47' C46' C51' C89' -174.9(5) . . . . ?
C47' C46' C52' N7' 90.4(7) . . . . ?
C47' C48' C49' C50' 7.1(9) . . . . ?
C47' C48' C49' C76' -166.5(5) . . . . ?
C47' C48' C65' N9' -86.5(7) . . . . ?
C48' C47' C63' C64' -88.8(7) . . . . ?
C48' C49' C50' C51' -5.9(9) . . . . ?
C48' C49' C50' C78' 179.4(5) . . . . ?
C48' C49' C76' C77' 85.3(7) . . . . ?
C49' C48' C65' N9' 101.1(6) . . . . ?
C49' C50' C51' C46' 1.0(9) . . . . ?
C49' C50' C51' C89' 178.8(6) . . . . ?
C49' C50' C78' N11' -79.2(7) . . . . ?
C50' C49' C76' C77' -88.3(7) . . . . ?
C50' C51' C89' C90' 89.9(7) . . . . ?
C51' C46' C47' C48' -1.6(9) . . . . ?
C51' C46' C47' C63' -178.6(5) . . . . ?
C51' C46' C52' N7' -88.8(7) . . . . ?
C51' C50' C78' N11' 106.0(6) . . . . ?
C52' N7' C53' C54' 164.8(6) . . . . ?
C52' C46' C47' C48' 179.3(5) . . . . ?
C52' C46' C47' C63' 2.3(8) . . . . ?
C52' C46' C51' C50' -178.0(5) . . . . ?
C52' C46' C51' C89' 4.2(8) . . . . ?
C53' N7' C52' C46' 145.5(6) . . . . ?
C53' C54' C55' C56' 179.0(6) . . . . ?
C53' C54' C59' C58' -179.4(6) . . . . ?
C54' C55' C56' C57' -2.6(10) . . . . ?
C54' C55' C56' C60' 176.5(6) . . . . ?
C55' C54' C59' C58' -3.3(9) . . . . ?
C55' C56' C57' C58' 2.0(11) . . . . ?
C55' C56' C60' O4X' -179.6(7) . . . . ?
C55' C56' C60' N8' 4.8(11) . . . . ?
C56' C57' C58' C59' -2.1(11) . . . . ?
C57' C56' C60' O4X' -0.5(10) . . . . ?
C57' C56' C60' N8' -176.1(6) . . . . ?
C57' C58' C59' C54' 2.7(10) . . . . ?
C59' C54' C55' C56' 3.2(9) . . . . ?
C60' N8' C61' C62' 172.7(5) . . . . ?
C60' C56' C57' C58' -177.2(7) . . . . ?
C61' N8' C60' O4X' 0.5(9) . . . . ?
C61' N8' C60' C56' 176.0(6) . . . . ?
C62' C17' C88' C43' -0.4(8) . . . . ?
C62' C17' C88' C87' -179.2(5) . . . . ?
C62' C30' C75' C43' -2.8(9) . . . . ?
C62' C30' C75' C74' 176.8(5) . . . . ?
C63' C47' C48' C49' 173.5(5) . . . . ?
C63' C47' C48' C65' 1.0(8) . . . . ?
C65' N9' C66' C67' -163.7(5) . . . . ?
C65' C48' C49' C50' 179.6(5) . . . . ?
C65' C48' C49' C76' 6.0(8) . . . . ?
C66' N9' C65' C48' -58.0(7) . . . . ?
C66' C67' C68' C69' -173.4(6) . . . . ?
C66' C67' C72' C71' 173.8(6) . . . . ?
C67' C68' C69' C70' -0.6(10) . . . . ?
C67' C68' C69' C73' -178.6(6) . . . . ?
C68' C67' C72' C71' -0.3(10) . . . . ?
C68' C69' C70' C71' 0.3(10) . . . . ?
C68' C69' C73' O5X' -158.9(6) . . . . ?
C68' C69' C73' N10' 19.6(9) . . . . ?
C69' C70' C71' C72' 0.1(11) . . . . ?
C70' C69' C73' O5X' 23.1(9) . . . . ?
C70' C69' C73' N10' -158.5(6) . . . . ?
C70' C71' C72' C67' -0.1(11) . . . . ?
C72' C67' C68' C69' 0.6(10) . . . . ?
C73' N10' C74' C75' 128.4(6) . . . . ?
C73' C69' C70' C71' 178.4(6) . . . . ?
C74' N10' C73' O5X' 7.5(9) . . . . ?
C74' N10' C73' C69' -171.0(5) . . . . ?
C75' C30' C62' C17' 3.4(9) . . . . ?
C75' C30' C62' C61' -176.7(6) . . . . ?
C75' C43' C88' C17' 0.9(9) . . . . ?
C75' C43' C88' C87' 179.7(6) . . . . ?
C76' C49' C50' C51' 167.7(5) . . . . ?
C76' C49' C50' C78' -7.0(9) . . . . ?
C78' N11' C79' C80' -169.5(5) . . . . ?
C78' C50' C51' C46' 175.7(6) . . . . ?
C78' C50' C51' C89' -6.4(9) . . . . ?
C79' N11' C78' C50' -78.9(7) . . . . ?
C79' C80' C81' C82' -174.8(6) . . . . ?
C79' C80' C85' C84' 178.6(6) . . . . ?
C80' C81' C82' C83' -3.1(10) . . . . ?
C80' C81' C82' C86' 173.9(7) . . . . ?
C81' C80' C85' C84' 2.6(11) . . . . ?
C81' C82' C83' C84' 1.5(9) . . . . ?
C81' C82' C86' O6X' -150.9(7) . . . . ?
C81' C82' C86' N12' 24.5(10) . . . . ?
C82' C83' C84' C85' 2.2(10) . . . . ?
C83' C82' C86' O6X' 26.3(9) . . . . ?
C83' C82' C86' N12' -158.4(6) . . . . ?
C83' C84' C85' C80' -4.2(11) . . . . ?
C85' C80' C81' C82' 1.2(11) . . . . ?
C86' N12' C87' C88' 170.0(6) . . . . ?
C86' C82' C83' C84' -175.9(6) . . . . ?
C87' N12' C86' O6X' -1.3(9) . . . . ?
C87' N12' C86' C82' -176.8(5) . . . . ?
C88' C17' C62' C30' -1.7(8) . . . . ?
C88' C17' C62' C61' 178.4(5) . . . . ?
C88' C43' C75' C30' 0.7(9) . . . . ?
C88' C43' C75' C74' -179.0(6) . . . . ?
P3B O10B C1B C2B 142.9(5) . . . . ?
O1B P1B O4B P2B 44.1(4) . . . . ?
O2B P1B O4B P2B -74.9(4) . . . . ?
O3B P1B O4B P2B 157.4(3) . . . . ?
O4B P2B O7B P3B -71.9(5) . . . . ?
O5B P2B O4B P1B -5.5(4) . . . . ?
O5B P2B O7B P3B 175.3(4) . . . . ?
O6B P2B O4B P1B 126.5(4) . . . . ?
O6B P2B O7B P3B 42.8(5) . . . . ?
O7B P2B O4B P1B -116.3(4) . . . . ?
O7B P3B O10B C1B 56.1(5) . . . . ?
O8B P3B O7B P2B 65.6(5) . . . . ?
O8B P3B O10B C1B 168.9(5) . . . . ?
O9B P3B O7B P2B -64.9(5) . . . . ?
O9B P3B O10B C1B -59.8(5) . . . . ?
O10B P3B O7B P2B 176.7(4) . . . . ?
O10B C1B C2B O11B 66.1(7) . . . . ?
O10B C1B C2B C3B -177.3(6) . . . . ?
O11B C2B C3B O12B -161.9(6) . . . . ?
O11B C2B C3B C4B -36.0(7) . . . . ?
O12B C3B C4B O13B 45.7(10) . . . . ?
O12B C3B C4B C5B 162.5(6) . . . . ?
O13B C4B C5B O11B 90.5(7) . . . . ?
O13B C4B C5B N1B -153.9(6) . . . . ?
N1B C6B C7B N2B 2.1(8) . . . . ?
N1B C6B C7B C8B 171.7(6) . . . . ?
N2B C7B C8B N4B 179.6(7) . . . . ?
N2B C7B C8B N5B -0.6(13) . . . . ?
N3B C6B C7B N2B 179.2(7) . . . . ?
N3B C6B C7B C8B -11.3(11) . . . . ?
C1B C2B C3B O12B 78.5(9) . . . . ?
C1B C2B C3B C4B -155.6(6) . . . . ?
C2B O11B C5B N1B -114.6(6) . . . . ?
C2B O11B C5B C4B 4.1(8) . . . . ?
C2B C3B C4B O13B -79.1(8) . . . . ?
C2B C3B C4B C5B 37.8(7) . . . . ?
C3B C4B C5B O11B -26.8(8) . . . . ?
C3B C4B C5B N1B 88.8(7) . . . . ?
C5B O11B C2B C1B 143.4(6) . . . . ?
C5B O11B C2B C3B 20.4(8) . . . . ?
C5B N1B C6B N3B 0.3(12) . . . . ?
C5B N1B C6B C7B 177.4(7) . . . . ?
C5B N1B C9B N2B -178.9(7) . . . . ?
C6B N1B C5B O11B 175.0(6) . . . . ?
C6B N1B C5B C4B 59.1(9) . . . . ?
C6B N1B C9B N2B -0.5(8) . . . . ?
C6B N3B C10B N4B 2.9(10) . . . . ?
C6B C7B C8B N4B 12.5(10) . . . . ?
C6B C7B C8B N5B -167.7(7) . . . . ?
C7B N2B C9B N1B 1.7(8) . . . . ?
C8B N4B C10B N3B -0.6(11) . . . . ?
C9B N1B C5B O11B -7.0(10) . . . . ?
C9B N1B C5B C4B -122.9(8) . . . . ?
C9B N1B C6B N3B -178.1(7) . . . . ?
C9B N1B C6B C7B -1.0(8) . . . . ?
C9B N2B C7B C6B -2.3(8) . . . . ?
C9B N2B C7B C8B -170.3(8) . . . . ?
C10B N3B C6B N1B 179.8(7) . . . . ?
C10B N3B C6B C7B 3.2(11) . . . . ?
C10B N4B C8B N5B 172.9(6) . . . . ?
C10B N4B C8B C7B -7.2(10) . . . . ?
P3C O10C C1E C2C 160.3(5) . . . . ?
O1C P1C O4C P2C -48.5(4) . . . . ?
O2C P1C O4C P2C -160.6(3) . . . . ?
O3C P1C O4C P2C 69.3(4) . . . . ?
O4C P2C O7C P3C 66.8(4) . . . . ?
O5C P2C O4C P1C 11.2(4) . . . . ?
O5C P2C O7C P3C 179.4(4) . . . . ?
O6C P2C O4C P1C -121.7(3) . . . . ?
O6C P2C O7C P3C -47.7(5) . . . . ?
O7C P2C O4C P1C 122.4(3) . . . . ?
O7C P3C O10C C1E 85.6(6) . . . . ?
O8C P3C O7C P2C 66.6(4) . . . . ?
O8C P3C O10C C1E -161.4(6) . . . . ?
O9C P3C O7C P2C -67.3(4) . . . . ?
O9C P3C O10C C1E -31.5(6) . . . . ?
O10C P3C O7C P2C 175.0(4) . . . . ?
O10C C1E C2C O11C 78.4(7) . . . . ?
O10C C1E C2C C3C -166.0(6) . . . . ?
O11C C2C C3C O12C -163.2(6) . . . . ?
O11C C2C C3C C4C -39.8(8) . . . . ?
O12C C3C C4C O13C 46.6(9) . . . . ?
O12C C3C C4C C5C 159.0(6) . . . . ?
O13C C4C C5C O11C 86.3(7) . . . . ?
O13C C4C C5C N1C -153.3(6) . . . . ?
N1C C6C C7C N2C 3.0(8) . . . . ?
N1C C6C C7C C8C 178.6(7) . . . . ?
N2C C7C C8C N4C 179.9(9) . . . . ?
N2C C7C C8C N5C -7.4(16) . . . . ?
N3C C6C C7C N2C -177.3(7) . . . . ?
N3C C6C C7C C8C -1.7(12) . . . . ?
C1E C2C C3C O12C 79.2(9) . . . . ?
C1E C2C C3C C4C -157.4(7) . . . . ?
C2C O11C C5C N1C -119.2(7) . . . . ?
C2C O11C C5C C4C 2.8(8) . . . . ?
C2C C3C C4C O13C -73.6(7) . . . . ?
C2C C3C C4C C5C 38.8(7) . . . . ?
C3C C4C C5C O11C -26.6(8) . . . . ?
C3C C4C C5C N1C 93.9(7) . . . . ?
C5C O11C C2C C1E 146.5(6) . . . . ?
C5C O11C C2C C3C 20.8(8) . . . . ?
C5C N1C C6C N3C -1.4(12) . . . . ?
C5C N1C C6C C7C 178.3(7) . . . . ?
C5C N1C C9C N2C 179.8(7) . . . . ?
C6C N1C C5C O11C -143.6(7) . . . . ?
C6C N1C C5C C4C 97.5(9) . . . . ?
C6C N1C C9C N2C -0.1(9) . . . . ?
C6C N3C C10C N4C 1.5(13) . . . . ?
C6C C7C C8C N4C 6.0(12) . . . . ?
C6C C7C C8C N5C 178.7(8) . . . . ?
C7C N2C C9C N1C 2.0(10) . . . . ?
C8C N4C C10C N3C 2.8(14) . . . . ?
C9C N1C C5C O11C 36.6(11) . . . . ?
C9C N1C C5C C4C -82.3(9) . . . . ?
C9C N1C C6C N3C 178.5(7) . . . . ?
C9C N1C C6C C7C -1.9(8) . . . . ?
C9C N2C C7C C6C -3.1(9) . . . . ?
C9C N2C C7C C8C -177.4(10) . . . . ?
C10C N3C C6C N1C 177.7(8) . . . . ?
C10C N3C C6C C7C -1.9(11) . . . . ?
C10C N4C C8C N5C -179.6(8) . . . . ?
C10C N4C C8C C7C -6.5(12) . . . . ?
N1X" C8X" C9X" C10X 101.9(7) . . . . ?
N1X" C8X" C9X" C14" -83.0(8) . . . . ?
N2X" C16" C17" C62" 82.1(7) . . . . ?
N2X" C16" C17" C88" -99.4(7) . . . . ?
N3X" C21" C22" C23" -107.4(8) . . . . ?
N3X" C21" C22" C27" 78.4(9) . . . . ?
N4X" C29" C30" C62" -82.3(7) . . . . ?
N4X" C29" C30" C75" 96.4(7) . . . . ?
N5X" C34" C35" C36" -55.6(8) . . . . ?
N5X" C34" C35" C40" 124.0(8) . . . . ?
N6X" C42" C43" C75" -97.7(6) . . . . ?
N6X" C42" C43" C88" 86.6(7) . . . . ?
N7" C53" C54" C55" -74.3(18) . . . . ?
N7" C53" C54" C59" 106.5(13) . . . . ?
N8" C61" C62" C17" 90.0(7) . . . . ?
N8" C61" C62" C30" -91.3(7) . . . . ?
N9" C66" C67" C68" -103.9(7) . . . . ?
N9" C66" C67" C72" 78.5(8) . . . . ?
N10" C74" C75" C30" 100.3(7) . . . . ?
N10" C74" C75" C43" -81.5(7) . . . . ?
N11" C79" C80" C81" 103.4(7) . . . . ?
N11" C79" C80" C85" -75.8(8) . . . . ?
N12" C87" C88" C17" -95.0(7) . . . . ?
N12" C87" C88" C43" 86.1(7) . . . . ?
C1X" C2X" C3X" C4X" 2.8(10) . . . . ?
C1X" C2X" C3X" C20" -178.1(6) . . . . ?
C1X" C2X" C18" C19" -84.9(8) . . . . ?
C1X" C6X" C44" C45" 87.1(8) . . . . ?
C2X" C1X" C6X" C5X" 1.1(10) . . . . ?
C2X" C1X" C6X" C44" -175.5(6) . . . . ?
C2X" C1X" C7X" N1X" -95.4(8) . . . . ?
C2X" C3X" C4X" C5X" 0.7(9) . . . . ?
C2X" C3X" C4X" C31" 173.9(6) . . . . ?
C2X" C3X" C20" N3X" 98.2(8) . . . . ?
C3X" C2X" C18" C19" 89.6(8) . . . . ?
C3X" C4X" C5X" C6X" -3.4(10) . . . . ?
C3X" C4X" C5X" C33" 176.5(6) . . . . ?
C3X" C4X" C31" C32" -89.6(8) . . . . ?
C4X" C3X" C20" N3X" -82.7(8) . . . . ?
C4X" C5X" C6X" C1X" 2.5(10) . . . . ?
C4X" C5X" C6X" C44" 179.1(6) . . . . ?
C4X" C5X" C33" N5X" 89.4(7) . . . . ?
C5X" C4X" C31" C32" 83.4(8) . . . . ?
C5X" C6X" C44" C45" -89.4(7) . . . . ?
C6X" C1X" C2X" C3X" -3.8(10) . . . . ?
C6X" C1X" C2X" C18" 170.4(6) . . . . ?
C6X" C1X" C7X" N1X" 86.4(8) . . . . ?
C6X" C5X" C33" N5X" -90.7(7) . . . . ?
C7X" N1X" C8X" C9X" 165.1(5) . . . . ?
C7X" C1X" C2X" C3X" 178.0(6) . . . . ?
C7X" C1X" C2X" C18" -7.7(10) . . . . ?
C7X" C1X" C6X" C5X" 179.3(6) . . . . ?
C7X" C1X" C6X" C44" 2.7(10) . . . . ?
C8X" N1X" C7X" C1X" 60.6(7) . . . . ?
C8X" C9X" C10X C11" 174.5(6) . . . . ?
C8X" C9X" C14" C13" -175.8(7) . . . . ?
C9X" C10X C11" C12" 0.2(10) . . . . ?
C9X" C10X C11" C15" -176.5(6) . . . . ?
C10X C9X" C14" C13" -0.7(12) . . . . ?
C10X C11" C12" C13" 1.5(10) . . . . ?
C10X C11" C15" O1X" 159.3(6) . . . . ?
C10X C11" C15" N2X" -23.3(9) . . . . ?
C11" C12" C13" C14" -3.0(12) . . . . ?
C12" C11" C15" O1X" -17.5(10) . . . . ?
C12" C11" C15" N2X" 159.8(6) . . . . ?
C12" C13" C14" C9X" 2.6(13) . . . . ?
C14" C9X" C10X C11" -0.7(10) . . . . ?
C15" N2X" C16" C17" -125.7(6) . . . . ?
C15" C11" C12" C13" 178.5(6) . . . . ?
C16" N2X" C15" O1X" -13.7(9) . . . . ?
C16" N2X" C15" C11" 169.0(5) . . . . ?
C16" C17" C62" C30" 178.6(5) . . . . ?
C16" C17" C62" C61" -2.7(9) . . . . ?
C16" C17" C88" C43" 178.7(6) . . . . ?
C16" C17" C88" C87" -0.1(9) . . . . ?
C18" C2X" C3X" C4X" -171.7(6) . . . . ?
C18" C2X" C3X" C20" 7.4(10) . . . . ?
C20" N3X" C21" C22" -166.3(6) . . . . ?
C20" C3X" C4X" C5X" -178.4(6) . . . . ?
C20" C3X" C4X" C31" -5.2(9) . . . . ?
C21" N3X" C20" C3X" -64.5(8) . . . . ?
C21" C22" C23" C24" -171.6(7) . . . . ?
C21" C22" C27" C26" 171.8(7) . . . . ?
C22" C23" C24" C25" -2.7(10) . . . . ?
C22" C23" C24" C28" 179.7(6) . . . . ?
C23" C22" C27" C26" -2.5(12) . . . . ?
C23" C24" C25" C26" 2.5(10) . . . . ?
C23" C24" C28" O2X" 153.6(6) . . . . ?
C23" C24" C28" N4X" -26.1(9) . . . . ?
C24" C25" C26" C27" -2.3(10) . . . . ?
C25" C24" C28" O2X" -24.0(9) . . . . ?
C25" C24" C28" N4X" 156.3(6) . . . . ?
C25" C26" C27" C22" 2.2(11) . . . . ?
C27" C22" C23" C24" 2.7(11) . . . . ?
C28" N4X" C29" C30" -160.5(6) . . . . ?
C28" C24" C25" C26" -179.9(6) . . . . ?
C29" N4X" C28" O2X" 0.1(10) . . . . ?
C29" N4X" C28" C24" 179.8(5) . . . . ?
C29" C30" C62" C17" -179.9(5) . . . . ?
C29" C30" C62" C61" 1.5(8) . . . . ?
C29" C30" C75" C43" -178.9(6) . . . . ?
C29" C30" C75" C74" -0.7(9) . . . . ?
C31" C4X" C5X" C6X" -176.4(6) . . . . ?
C31" C4X" C5X" C33" 3.5(9) . . . . ?
C33" N5X" C34" C35" -156.8(6) . . . . ?
C33" C5X" C6X" C1X" -177.4(6) . . . . ?
C33" C5X" C6X" C44" -0.8(10) . . . . ?
C34" N5X" C33" C5X" -146.7(5) . . . . ?
C34" C35" C36" C37" -179.7(6) . . . . ?
C34" C35" C40" C39" -175.2(9) . . . . ?
C35" C36" C37" C38" -5.1(11) . . . . ?
C35" C36" C37" C41" 173.1(6) . . . . ?
C36" C35" C40" C39" 4.4(13) . . . . ?
C36" C37" C38" C39" 4.4(15) . . . . ?
C36" C37" C41" O3X" -157.2(7) . . . . ?
C36" C37" C41" N6X" 28.1(10) . . . . ?
C37" C38" C39" C40" 0.7(18) . . . . ?
C38" C37" C41" O3X" 21.0(10) . . . . ?
C38" C37" C41" N6X" -153.7(8) . . . . ?
C38" C39" C40" C35" -5.0(17) . . . . ?
C40" C35" C36" C37" 0.7(11) . . . . ?
C41" N6X" C42" C43" -175.5(5) . . . . ?
C41" C37" C38" C39" -173.9(10) . . . . ?
C42" N6X" C41" O3X" 2.6(9) . . . . ?
C42" N6X" C41" C37" 177.1(6) . . . . ?
C42" C43" C75" C30" -178.1(6) . . . . ?
C42" C43" C75" C74" 3.6(8) . . . . ?
C42" C43" C88" C17" 179.5(5) . . . . ?
C42" C43" C88" C87" -1.6(9) . . . . ?
C46" C47" C48" C49" 0.2(9) . . . . ?
C46" C47" C48" C65" -171.5(6) . . . . ?
C46" C47" C63" C64" 86.5(8) . . . . ?
C46" C51" C89" C90" -89.5(7) . . . . ?
C47" C46" C51" C50" 4.6(10) . . . . ?
C47" C46" C51" C89" -175.7(6) . . . . ?
C47" C46" C52" N7" 93.3(7) . . . . ?
C47" C48" C49" C50" 4.1(9) . . . . ?
C47" C48" C49" C76" -167.2(6) . . . . ?
C47" C48" C65" N9" -89.1(7) . . . . ?
C48" C47" C63" C64" -86.7(8) . . . . ?
C48" C49" C50" C51" -4.2(9) . . . . ?
C48" C49" C50" C78" -179.6(5) . . . . ?
C48" C49" C76" C77" 83.9(7) . . . . ?
C49" C48" C65" N9" 99.2(7) . . . . ?
C49" C50" C51" C46" 0.0(9) . . . . ?
C49" C50" C51" C89" -179.8(6) . . . . ?
C49" C50" C78" N11" -98.8(7) . . . . ?
C50" C49" C76" C77" -87.2(7) . . . . ?
C50" C51" C89" C90" 90.3(8) . . . . ?
C51" C46" C47" C48" -4.7(10) . . . . ?
C51" C46" C47" C63" -177.7(6) . . . . ?
C51" C46" C52" N7" -85.1(8) . . . . ?
C51" C50" C78" N11" 85.7(7) . . . . ?
C52" N7" C53" C54" -164.1(8) . . . . ?
C52" N7" C53B C54B 165.5(10) . . . . ?
C52" C46" C47" C48" 177.0(6) . . . . ?
C52" C46" C47" C63" 4.0(9) . . . . ?
C52" C46" C51" C50" -177.1(6) . . . . ?
C52" C46" C51" C89" 2.7(9) . . . . ?
C56" C57" C58" C59" 13.0(12) . . . . ?
C56" C57" C58" C59B -19.0(14) . . . . ?
C57" C56" C60" O4X" 8.0(11) . . . . ?
C57" C56" C60" N8" -169.0(6) . . . . ?
C57" C56" C55" C54" 7(2) . . . . ?
C57" C56" C55B C54B -18.7(17) . . . . ?
C57" C58" C59" C54" -2.1(17) . . . . ?
C57" C58" C59B C54B 16.7(18) . . . . ?
C60" N8" C61" C62" 171.4(6) . . . . ?
C60" C56" C57" C58" -178.9(7) . . . . ?
C60" C56" C55" C54" 169.5(13) . . . . ?
C60" C56" C55B C54B -179.9(11) . . . . ?
C61" N8" C60" O4X" 4.1(10) . . . . ?
C61" N8" C60" C56" -178.8(6) . . . . ?
C62" C17" C88" C43" -2.8(9) . . . . ?
C62" C17" C88" C87" 178.4(6) . . . . ?
C62" C30" C75" C43" -0.3(9) . . . . ?
C62" C30" C75" C74" 177.9(6) . . . . ?
C63" C47" C48" C49" 173.3(5) . . . . ?
C63" C47" C48" C65" 1.6(9) . . . . ?
C65" N9" C66" C67" -169.2(5) . . . . ?
C65" C48" C49" C50" 176.0(5) . . . . ?
C65" C48" C49" C76" 4.7(9) . . . . ?
C66" N9" C65" C48" -61.6(7) . . . . ?
C66" C67" C68" C69" -177.8(6) . . . . ?
C66" C67" C72" C71" 176.8(7) . . . . ?
C67" C68" C69" C70" 1.7(10) . . . . ?
C67" C68" C69" C73" 177.9(6) . . . . ?
C68" C67" C72" C71" -0.9(11) . . . . ?
C68" C69" C70" C71" -2.3(11) . . . . ?
C68" C69" C73" O5X" -152.5(6) . . . . ?
C68" C69" C73" N10" 26.7(9) . . . . ?
C69" C70" C71" C72" 1.2(12) . . . . ?
C70" C69" C73" O5X" 23.7(9) . . . . ?
C70" C69" C73" N10" -157.0(6) . . . . ?
C70" C71" C72" C67" 0.3(12) . . . . ?
C72" C67" C68" C69" -0.2(10) . . . . ?
C73" N10" C74" C75" 128.7(6) . . . . ?
C73" C69" C70" C71" -178.8(7) . . . . ?
C74" N10" C73" O5X" 4.6(9) . . . . ?
C74" N10" C73" C69" -174.6(5) . . . . ?
C75" C30" C62" C17" 1.5(9) . . . . ?
C75" C30" C62" C61" -177.2(6) . . . . ?
C75" C43" C88" C17" 3.9(9) . . . . ?
C75" C43" C88" C87" -177.2(6) . . . . ?
C76" C49" C50" C51" 167.1(6) . . . . ?
C76" C49" C50" C78" -8.2(9) . . . . ?
C78" N11" C79" C80" 166.3(5) . . . . ?
C78" C50" C51" C46" 175.4(6) . . . . ?
C78" C50" C51" C89" -4.3(9) . . . . ?
C79" N11" C78" C50" 67.0(7) . . . . ?
C79" C80" C81" C82" 179.5(6) . . . . ?
C79" C80" C85" C84" 179.3(6) . . . . ?
C80" C81" C82" C83" -1.5(10) . . . . ?
C80" C81" C82" C86" -176.1(6) . . . . ?
C81" C80" C85" C84" 0.1(11) . . . . ?
C81" C82" C83" C84" 5.4(10) . . . . ?
C81" C82" C86" O6X" -159.6(7) . . . . ?
C81" C82" C86" N12" 17.1(9) . . . . ?
C82" C83" C84" C85" -6.8(10) . . . . ?
C83" C82" C86" O6X" 25.7(10) . . . . ?
C83" C82" C86" N12" -157.6(6) . . . . ?
C83" C84" C85" C80" 4.1(11) . . . . ?
C85" C80" C81" C82" -1.3(10) . . . . ?
C86" N12" C87" C88" 163.6(6) . . . . ?
C86" C82" C83" C84" -179.6(6) . . . . ?
C87" N12" C86" O6X" -2.7(10) . . . . ?
C87" N12" C86" C82" -179.5(6) . . . . ?
C88" C17" C62" C30" 0.1(9) . . . . ?
C88" C17" C62" C61" 178.8(5) . . . . ?
C88" C43" C75" C30" -2.5(9) . . . . ?
C88" C43" C75" C74" 179.3(6) . . . . ?
C53" N7" C52" C46" -123.5(8) . . . . ?
C53" C54" C55" C56" -175.1(13) . . . . ?
C53" C54" C59" C58" 173.0(12) . . . . ?
C55" C56" C57" C58" -15.7(13) . . . . ?
C55" C56" C60" O4X" -155.2(10) . . . . ?
C55" C56" C60" N8" 27.8(13) . . . . ?
C55" C54" C59" C58" -6(2) . . . . ?
C59" C54" C55" C56" 4(2) . . . . ?
C53B N7" C52" C46" 144.2(9) . . . . ?
C53B C54B C55B C56" -175.2(13) . . . . ?
C53B C54B C59B C58" 175.6(13) . . . . ?
C55B C56" C57" C58" 17.9(11) . . . . ?
C55B C56" C60" O4X" 168.5(10) . . . . ?
C55B C56" C60" N8" -8.5(13) . . . . ?
C55B C54B C53B N7" 44(2) . . . . ?
C55B C54B C59B C58" -16(2) . . . . ?
C59B C54B C53B N7" -148.4(12) . . . . ?
C59B C54B C55B C56" 17(2) . . . . ?
P3D O10D C1D C2D 141.8(5) . . . . ?
O1D P1D O4D P2D 39.4(4) . . . . ?
O2D P1D O4D P2D -79.6(4) . . . . ?
O3D P1D O4D P2D 152.7(4) . . . . ?
O4D P2D O7D P3D -80.2(5) . . . . ?
O5D P2D O4D P1D -1.4(5) . . . . ?
O5D P2D O7D P3D 167.8(4) . . . . ?
O6D P2D O4D P1D 131.4(4) . . . . ?
O6D P2D O7D P3D 34.7(5) . . . . ?
O7D P2D O4D P1D -111.1(4) . . . . ?
O7D P3D O10D C1D 53.8(5) . . . . ?
O8D P3D O7D P2D 70.7(5) . . . . ?
O8D P3D O10D C1D 168.2(5) . . . . ?
O9D P3D O7D P2D -60.3(5) . . . . ?
O9D P3D O10D C1D -60.8(5) . . . . ?
O10D P3D O7D P2D -176.0(4) . . . . ?
O10D C1D C2D O11D 69.7(7) . . . . ?
O10D C1D C2D C3D -174.3(5) . . . . ?
O11D C2D C3D O12D -160.9(6) . . . . ?
O11D C2D C3D C4D -35.2(6) . . . . ?
O12D C3D C4D O13D 46.7(8) . . . . ?
O12D C3D C4D C5D 165.5(6) . . . . ?
O13D C4D C5D O11D 85.0(7) . . . . ?
O13D C4D C5D N1D -154.9(6) . . . . ?
N1D C6D C7D N2D 1.2(8) . . . . ?
N1D C6D C7D C8D 177.3(6) . . . . ?
N2D C7D C8D N4D -179.9(7) . . . . ?
N2D C7D C8D N5D -3.7(13) . . . . ?
N3D C6D C7D N2D -179.8(7) . . . . ?
N3D C6D C7D C8D -3.7(11) . . . . ?
C1D C2D C3D O12D 80.4(8) . . . . ?
C1D C2D C3D C4D -153.9(6) . . . . ?
C2D O11D C5D N1D -114.0(6) . . . . ?
C2D O11D C5D C4D 9.6(8) . . . . ?
C2D C3D C4D O13D -78.9(6) . . . . ?
C2D C3D C4D C5D 39.8(6) . . . . ?
C3D C4D C5D O11D -31.3(7) . . . . ?
C3D C4D C5D N1D 88.8(6) . . . . ?
C5D O11D C2D C1D 137.8(6) . . . . ?
C5D O11D C2D C3D 16.8(7) . . . . ?
C5D N1D C6D N3D -5.2(10) . . . . ?
C5D N1D C6D C7D 173.8(6) . . . . ?
C5D N1D C9D N2D -175.1(6) . . . . ?
C6D N1D C5D O11D -177.5(5) . . . . ?
C6D N1D C5D C4D 62.5(8) . . . . ?
C6D N1D C9D N2D -2.4(8) . . . . ?
C6D N3D C10D N4D -0.7(11) . . . . ?
C6D C7D C8D N4D 4.9(10) . . . . ?
C6D C7D C8D N5D -179.0(7) . . . . ?
C7D N2D C9D N1D 3.0(8) . . . . ?
C8D N4D C10D N3D 2.4(12) . . . . ?
C9D N1D C5D O11D -6.1(9) . . . . ?
C9D N1D C5D C4D -126.1(7) . . . . ?
C9D N1D C6D N3D -178.4(6) . . . . ?
C9D N1D C6D C7D 0.6(7) . . . . ?
C9D N2D C7D C6D -2.5(8) . . . . ?
C9D N2D C7D C8D -177.8(8) . . . . ?
C10D N3D C6D N1D -179.8(6) . . . . ?
C10D N3D C6D C7D 1.5(10) . . . . ?
C10D N4D C8D N5D 179.3(7) . . . . ?
C10D N4D C8D C7D -4.5(11) . . . . ?
P3E O10E C1F C2E -100.0(7) . . . . ?
P3F O10F C1F C2E -177.4(14) . . . . ?
O1E P1E O4E P2E -59.8(4) . . . . ?
O2E P1E O4E P2E -170.6(3) . . . . ?
O3E P1E O4E P2E 57.8(4) . . . . ?
O4E P2E O7E P3E 60.9(7) . . . . ?
O4E P2E O7F P3F 64.1(16) . . . . ?
O5E P2E O4E P1E 22.4(4) . . . . ?
O5E P2E O7E P3E 174.8(6) . . . . ?
O5E P2E O7F P3F 171.5(14) . . . . ?
O6E P2E O4E P1E -110.2(4) . . . . ?
O6E P2E O7E P3E -57.1(7) . . . . ?
O6E P2E O7F P3F -46.4(18) . . . . ?
O11E C2E C3E O12E -88.4(8) . . . . ?
O11E C2E C3E C4E 26.0(8) . . . . ?
O12E C3E C4E O13E -45.2(9) . . . . ?
O12E C3E C4E C5E 78.1(7) . . . . ?
O13E C4E C5E O11E 160.4(7) . . . . ?
O13E C4E C5E N1E -77.4(9) . . . . ?
O7E P2E O4E P1E 134.1(4) . . . . ?
O7E P3E O10E C1F -69.9(6) . . . . ?
O8E P3E O7E P2E 137.5(6) . . . . ?
O8E P3E O10E C1F 42.7(6) . . . . ?
O9E P3E O7E P2E 5.6(8) . . . . ?
O9E P3E O10E C1F 176.2(5) . . . . ?
O10E P3E O7E P2E -105.7(7) . . . . ?
O10E C1F C2E O11E 168.1(6) . . . . ?
O10E C1F C2E C3E -73.2(8) . . . . ?
O7F P2E O4E P1E 135.5(6) . . . . ?
O7F P3F O10F C1F 26.7(17) . . . . ?
O8F P3F O7F P2E 63.3(19) . . . . ?
O8F P3F O10F C1F 141.4(15) . . . . ?
O9F P3F O7F P2E -67.1(19) . . . . ?
O9F P3F O10F C1F -93.6(17) . . . . ?
O10F P3F O7F P2E 178.6(16) . . . . ?
O10F C1F C2E O11E 155.2(9) . . . . ?
O10F C1F C2E C3E -86.1(10) . . . . ?
N1E C6E C7E N2E -0.3(8) . . . . ?
N1E C6E C7E C8E 179.9(6) . . . . ?
N2E C7E C8E N4E -178.0(7) . . . . ?
N2E C7E C8E N5E 2.4(13) . . . . ?
N3E C6E C7E N2E 178.0(7) . . . . ?
N3E C6E C7E C8E -1.8(11) . . . . ?
C1F C2E C3E O12E 152.0(7) . . . . ?
C1F C2E C3E C4E -93.6(7) . . . . ?
C2E O11E C5E N1E -151.3(7) . . . . ?
C2E O11E C5E C4E -26.4(8) . . . . ?
C2E C3E C4E O13E -163.4(6) . . . . ?
C2E C3E C4E C5E -40.1(7) . . . . ?
C3E C4E C5E O11E 41.2(8) . . . . ?
C3E C4E C5E N1E 163.4(7) . . . . ?
C5E O11E C2E C1F 121.9(7) . . . . ?
C5E O11E C2E C3E -0.1(9) . . . . ?
C5E N1E C6E N3E 5.1(11) . . . . ?
C5E N1E C6E C7E -176.6(6) . . . . ?
C5E N1E C9E N2E 175.6(7) . . . . ?
C6E N1E C5E O11E -104.0(8) . . . . ?
C6E N1E C5E C4E 138.7(7) . . . . ?
C6E N1E C9E N2E -2.5(8) . . . . ?
C6E N3E C10E N4E -3.2(13) . . . . ?
C6E C7E C8E N4E 1.7(10) . . . . ?
C6E C7E C8E N5E -177.9(7) . . . . ?
C7E N2E C9E N1E 2.2(8) . . . . ?
C8E N4E C10E N3E 3.6(14) . . . . ?
C9E N1E C5E O11E 78.3(9) . . . . ?
C9E N1E C5E C4E -39.1(10) . . . . ?
C9E N1E C6E N3E -176.7(7) . . . . ?
C9E N1E C6E C7E 1.6(8) . . . . ?
C9E N2E C7E C6E -1.2(8) . . . . ?
C9E N2E C7E C8E 178.6(8) . . . . ?
C10E N3E C6E N1E -179.8(7) . . . . ?
C10E N3E C6E C7E 2.2(10) . . . . ?
C10E N4E C8E N5E 177.2(8) . . . . ?
C10E N4E C8E C7E -2.5(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 874 electrons were 
found in a volume of 3049Å³ in 5 voids per unit cell. 
One large void of 2973Å³ was found to contain all of 
the electrons. This is consistent with the presence of 
30[H2O] per complex of interest which accounts for 900 
electrons per unit cell.
;
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 -0.021 -0.033 0.681 7.2 0.0 ?
2 0.337 -0.754 -0.729 2972.9 873.6 '90 Water'
3 0.740 0.938 0.599 14.2 0.0 ?
4 0.749 0.602 0.262 14.3 0.0 ?
5 0.822 0.289 0.478 15.6 0.0 ?
6 0.824 0.957 0.143 14.8 0.0 ?
7 0.836 0.624 0.810 17.0 0.0 ?
8 0.901 0.313 0.026 10.3 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
