# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2065232'
loop_
_audit_author_name
_audit_author_address
'Asato Mizuno'
;Nagoya University
Japan
;
_audit_update_record             
;
2021-02-26 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Rb@18-crown
_chemical_formula_moiety         
'2(C76 H72 N6 O21 Rb1.175), C78.077 H76.724 N6 O22.039 Rb1.268, C12 H24 O6 Rb0.472, 5.076(C4 H6 O3)'
_chemical_formula_sum            'C262.38 H275.18 N18 O85.27 Rb3.98'
_chemical_formula_weight         5385.37
_chemical_absolute_configuration unk
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'

_cell_length_a                   57.3567(10)
_cell_length_b                   57.3567(10)
_cell_length_c                   29.2250(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     96144(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    564020
_cell_measurement_temperature    123
_cell_measurement_theta_max      3.02
_cell_measurement_theta_min      68.27
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             22440
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            904631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.082
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                41551
_reflns_number_total             87867
_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       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 16048 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3681
_refine_ls_number_reflns         87867
_refine_ls_number_restraints     5458
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      0.910
_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)+(0.1081P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1806
_refine_special_details          
;_vrf_PLAT260_shelxl
PROBLEM: Large Average Ueq of Residue Including O88 0.305 Check
RESPONSE: This alert is caused by the potential positional disorder of the propylene carbonate molecules. The occupancies and structures of these molecules were refined with ISOR, SIMU, SADI, DFIX, and EADP commands.
_vrf_PLAT411_shelxl
PROBLEM: Short Inter H...H Contact H20H ..H22A . 1.92 Ang.
RESPONSE: This alert is caused by the potential positional disorder of the (-)-NDI-delta molecule. ISOR and SIMU restraints were applied in the structure refinement.
_vrf_PLAT987_shelxl
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: A twin law was not detected for the structure by TwinRotMat implemented in Platon. The chirality of the NDI-delta molecules are consistent with the chirality (-) we used for the crystallization. We observed (S)- and (R)-propylene carbonate molecules in the structure, which is also consistent with the crystallization condition (the racemix mixture of propylene carbonate).,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Rb7-O25 = Rb7-O35
 2.8 with sigma of 0.1
 C283-C282
 1.5 with sigma of 0.02
 C276-O95 = C276-O96
 1.4 with sigma of 0.02
 O85-C264
 1.4 with sigma of 0.02
 C282-O99 = O98-C281
 1.4 with sigma of 0.02
 C264-O86
 1.4 with sigma of 0.02
 O88-C268
 1.2 with sigma of 0.02
 C276-O94
 1.2 with sigma of 0.02
 O97-C280
 1.2 with sigma of 0.02
 C280-O99 = C280-O98
 1.4 with sigma of 0.02
 C268-O90 = C268-O89
 1.4 with sigma of 0.02
 C264-O84
 1.2 with sigma of 0.02
 C259-C258 = C257-C256 = C255-C254 = C253-C252 = C263-C262 = C261-C260
 1.5 with sigma of 0.02
 C251-C250 = C249-C248 = C247-C246 = C245-C244 = C243-C242 = C241-C240
 1.5 with sigma of 0.02
 C172-O55
 1.4 with sigma of 0.02
 C172-O56
 1.4 with sigma of 0.02
 O54-C172
 1.2 with sigma of 0.02
 C78-C79 \\sim C75-C76
 with sigma of 0.02
 O21-C78 \\sim O23-C75
 with sigma of 0.02
 O94-O96 \\sim O94-O95
 with sigma of 0.02
 O81-C259 \\sim O100-C257 \\sim O79-C255 \\sim O78-C253 \\sim O83-C263 \\sim
O82-C261 \\sim C260-O81 ~
 C258-O100 \\sim C256-O79 \\sim C254-O78 \\sim C252-O83 \\sim C262-O82
 with sigma of 0.02
 C74-C75 \\sim C77-C78
 with sigma of 0.02
 O22-C77 \\sim O20-C74
 with sigma of 0.02
 C278-O96 \\sim O95-C277
 with sigma of 0.02
 O97-O98 \\sim O97-O99
 with sigma of 0.02
 C260-C259 \\sim C258-C257 \\sim C256-C255 \\sim C254-C253 \\sim C252-C263
\\sim C262-C261
 with sigma of 0.02
 C254-C260 \\sim C255-C261 \\sim C252-C258 \\sim C253-C259 \\sim C262-C256
\\sim C263-C257
 with sigma of 0.02
 C250-O76 \\sim C248-O75 \\sim C246-O74 \\sim C244-O73 \\sim C242-O72 \\sim
C240-O77 \\sim O76-C249 ~
 O75-C247 \\sim O74-C245 \\sim O73-C243 \\sim O72-C241 \\sim O77-C251
 with sigma of 0.02
 C250-C249 \\sim C248-C247 \\sim C246-C245 \\sim C244-C243 \\sim C242-C241
\\sim C240-C251
 with sigma of 0.02
 Rb3-O82 \\sim Rb3-O81 \\sim Rb3-O100 \\sim Rb3-O79 \\sim Rb3-O78 \\sim Rb3-O83
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C276) = Uanis(O94)
4. Others
 Sof(C175)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C174)=Sof(H174)=Sof(C173)=
 Sof(H17D)=Sof(H17E)=Sof(C172)=Sof(O54)=Sof(O56)=Sof(O55)=FVAR(1)
 Sof(C171)=Sof(H17F)=Sof(H17G)=Sof(H17H)=Sof(C170)=Sof(H170)=Sof(C169)=
 Sof(H16Q)=Sof(H16R)=Sof(C168)=Sof(O51)=Sof(O53)=Sof(O52)=FVAR(2)
 Sof(C179)=Sof(H17I)=Sof(H17J)=Sof(H17K)=Sof(C178)=Sof(H178)=Sof(C177)=
 Sof(H17L)=Sof(H17M)=Sof(C176)=Sof(O57)=Sof(O59)=Sof(O58)=FVAR(3)
 Sof(O87)=1-FVAR(4)
 Sof(O84)=Sof(O86)=Sof(O85)=Sof(C266)=Sof(H266)=Sof(C265)=Sof(H26A)=Sof(H26B)=
 Sof(C264)=Sof(C267)=Sof(H26I)=Sof(H26J)=Sof(H26K)=FVAR(4)
 Sof(Rb4)=Sof(O74)=Sof(O73)=Sof(O72)=Sof(O77)=Sof(O76)=Sof(O75)=Sof(C244)=
 Sof(H24A)=Sof(H24B)=Sof(C245)=Sof(H24C)=Sof(H24D)=Sof(C248)=Sof(H24E)=
 Sof(H24F)=Sof(C249)=Sof(H24G)=Sof(H24H)=Sof(C242)=Sof(H24I)=Sof(H24J)=
 Sof(C243)=Sof(H24K)=Sof(H24L)=Sof(C241)=Sof(H24M)=Sof(H24N)=Sof(C246)=
 Sof(H24O)=Sof(H24P)=Sof(C240)=Sof(H24Q)=Sof(H24R)=Sof(C247)=Sof(H24S)=
 Sof(H24T)=Sof(C250)=Sof(H25O)=Sof(H25P)=Sof(C251)=Sof(H25Q)=Sof(H25R)=FVAR(5)
 Sof(O21)=Sof(C78)=Sof(H78)=Sof(O22)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(H79C)=1-FVAR(6)
 Sof(O20)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(O23)=Sof(C75)=Sof(H75)=FVAR(6)
 Sof(Rb3)=Sof(O82)=Sof(O81)=Sof(O100)=Sof(O79)=Sof(O78)=Sof(O83)=Sof(C260)=
 Sof(H26C)=Sof(H26D)=Sof(C253)=Sof(H25A)=Sof(H25B)=Sof(C261)=Sof(H26E)=
 Sof(H26F)=Sof(C255)=Sof(H25C)=Sof(H25D)=Sof(C256)=Sof(H25E)=Sof(H25F)=
 Sof(C257)=Sof(H25G)=Sof(H25H)=Sof(C254)=Sof(H25I)=Sof(H25J)=Sof(C262)=
 Sof(H26G)=Sof(H26H)=Sof(C259)=Sof(H25K)=Sof(H25L)=Sof(C258)=Sof(H25M)=
 Sof(H25N)=Sof(C252)=Sof(H25S)=Sof(H25T)=Sof(C263)=Sof(H26L)=Sof(H26M)=FVAR(7)
 Sof(O99)=Sof(C283)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C282)=Sof(H282)=Sof(O98)=
 Sof(O97)=Sof(C280)=Sof(C281)=Sof(H28D)=Sof(H28E)=FVAR(8)
 Sof(O96)=Sof(C276)=Sof(O94)=Sof(O95)=Sof(C277)=Sof(H27I)=Sof(H27J)=Sof(C278)=
 Sof(H278)=Sof(C279)=Sof(H27K)=Sof(H27L)=Sof(H27M)=FVAR(9)
 Sof(O93)=Sof(C274)=Sof(H274)=Sof(C275)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(O92)=
 Sof(C273)=Sof(H27D)=Sof(H27E)=Sof(C272)=Sof(O91)=FVAR(10)
 Sof(C269)=Sof(H26N)=Sof(H26O)=Sof(C270)=Sof(H270)=Sof(O88)=Sof(O90)=Sof(O89)=
 Sof(C271)=Sof(H27F)=Sof(H27G)=Sof(H27H)=Sof(C268)=FVAR(11)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C154(H154), C78(H78), C6(H6), C21(H21), C26(H26), C41(H41), C46(H46),
 C80(H80), C85(H85), C100(H100), C105(H105), C120(H120), C125(H125), C200(H200),
  C205(H205), C220(H220), C225(H225), C180(H180), C185(H185), C174(H174),
 C170(H170), C178(H178), C266(H266), C75(H75), C274(H274), C270(H270),
 C282(H282), C278(H278)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C153(H15D,H15E), C74(H74A,H74B), C4(H4A,H4B),
 C5(H5A,H5B), C22(H22I,H22J), C23(H23A,H23B), C24(H24U,H24V), C25(H25U,H25V),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,
 H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B), C72(H72A,H72B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C84(H84A,H84B), C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,
 H10H), C121(H12A,H12B), C122(H12C,H12D), C123(H12E,H12F), C124(H12G,H12H),
 C140(H14A,H14B), C141(H14C,H14D), C142(H14E,H14F), C143(H14G,H14H), C144(H14I,
 H14J), C145(H14K,H14L), C146(H14M,H14N), C147(H14O,H14P), C148(H14Q,H14R),
 C149(H14S,H14T), C150(H15F,H15G), C151(H15H,H15I), C201(H20A,H20B), C202(H20C,
 H20D), C203(H20E,H20F), C204(H20G,H20H), C221(H22A,H22B), C222(H22C,H22D),
 C223(H22E,H22F), C224(H22G,H22H), C181(H18A,H18B), C182(H18C,H18D), C183(H18E,
 H18F), C184(H18G,H18H), C158(H15J,H15K), C159(H15L,H15M), C160(H16A,H16B),
 C161(H16C,H16D), C162(H16E,H16F), C163(H16G,H16H), C164(H16I,H16J), C165(H16K,
 H16L), C166(H16M,H16N), C167(H16O,H16P), C156(H15N,H15O), C157(H15P,H15Q),
 C173(H17D,H17E), C169(H16Q,H16R), C177(H17L,H17M), C265(H26A,H26B), C260(H26C,
 H26D), C253(H25A,H25B), C261(H26E,H26F), C255(H25C,H25D), C256(H25E,H25F),
 C257(H25G,H25H), C254(H25I,H25J), C262(H26G,H26H), C259(H25K,H25L), C258(H25M,
 H25N), C244(H24A,H24B), C245(H24C,H24D), C248(H24E,H24F), C249(H24G,H24H),
 C242(H24I,H24J), C243(H24K,H24L), C241(H24M,H24N), C246(H24O,H24P), C240(H24Q,
 H24R), C247(H24S,H24T), C250(H25O,H25P), C251(H25Q,H25R), C77(H77A,H77B),
 C252(H25S,H25T), C263(H26L,H26M), C269(H26N,H26O), C273(H27D,H27E), C281(H28D,
 H28E), C277(H27I,H27J)
5.c Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C175(H17A,H17B,H17C), C79(H79A,H79B,H79C), C271(H27F,
 H27G,H27H)
5.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C16(H16), C31(H31), C33(H33), C34(H34),
 C36(H36), C51(H51), C53(H53), C54(H54), C56(H56), C90(H90), C92(H92), C93(H93),
  C95(H95), C110(H110), C112(H112), C113(H113), C115(H115), C130(H130),
 C132(H132), C133(H133), C135(H135), C210(H210), C212(H212), C213(H213),
 C215(H215), C230(H230), C232(H232), C233(H233), C235(H235), C190(H190),
 C192(H192), C193(H193), C195(H195)
5.e Idealised Me refined as rotating group:
 C155(H15A,H15B,H15C), C171(H17F,H17G,H17H), C179(H17I,H17J,H17K), C267(H26I,
 H26J,H26K), C275(H27A,H27B,H27C), C283(H28A,H28B,H28C), C279(H27K,H27L,H27M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.19214(2) 0.39854(2) 0.26891(2) 0.12352(19) Uani 1 1 d . U . . .
Rb2 Rb 0.18889(2) 0.60130(2) 0.28243(2) 0.1367(2) Uani 1 1 d . U . . .
Rb3 Rb 0.09837(2) 0.57144(2) 0.71905(4) 0.1689(6) Uani 0.711(3) 1 d D U P . .
Rb4 Rb 0.09125(3) 0.41522(4) 0.69845(7) 0.2120(10) Uani 0.557(3) 1 d . U P . .
Rb5 Rb -0.00066(2) 0.32653(2) 0.35200(5) 0.1384(8) Uani 0.472(3) 1 d . U . . .
Rb6 Rb 0.18779(8) 0.35587(8) 0.70369(13) 0.160(3) Uani 0.175(3) 1 d . U . A 3
Rb7 Rb 0.1786(3) 0.6477(3) 0.7133(5) 0.215(10) Uani 0.067(4) 1 d D U . B 4
O1 O 0.26561(7) 0.28720(6) 0.32651(12) 0.1175(10) Uani 1 1 d . U . . .
O2 O 0.22401(6) 0.24137(7) 0.42419(12) 0.1153(10) Uani 1 1 d . U . . .
O42 O 0.21044(9) 0.62495(8) 0.35995(18) 0.1465(15) Uani 1 1 d . U . . .
O19 O 0.21129(8) 0.37634(7) 0.34902(15) 0.1309(12) Uani 1 1 d . U . . .
O3 O 0.16548(6) 0.35521(6) 0.28715(13) 0.1145(10) Uani 1 1 d . U . . .
O44 O 0.20193(9) 0.64886(8) 0.41834(17) 0.1421(13) Uani 1 1 d . U . . .
O21 O 0.2051(6) 0.3554(8) 0.4037(11) 0.123(8) Uani 0.312(12) 1 d D U P C 2
O43 O 0.23419(10) 0.62834(10) 0.4186(2) 0.1715(17) Uani 1 1 d . U . . .
O20 O 0.23683(11) 0.35484(16) 0.3896(2) 0.126(3) Uani 0.688(12) 1 d D U P C 1
O4 O 0.12622(8) 0.31431(6) 0.39701(15) 0.1263(11) Uani 1 1 d . U . . .
O5 O 0.16377(6) 0.40702(6) 0.34670(15) 0.1153(10) Uani 1 1 d . U . . .
O6 O 0.11214(7) 0.36464(6) 0.42994(14) 0.1235(11) Uani 1 1 d . U . . .
O7 O 0.23337(6) 0.42274(6) 0.54162(13) 0.1157(10) Uani 1 1 d . U . . .
O8 O 0.18024(7) 0.38237(8) 0.62631(17) 0.1417(13) Uani 1 1 d . U . . .
O9 O 0.28171(6) 0.39273(7) 0.55583(13) 0.1201(10) Uani 1 1 d . U . . .
O10 O 0.22627(7) 0.35484(6) 0.64276(13) 0.1196(10) Uani 1 1 d . U . . .
O11 O 0.29843(6) 0.29025(6) 0.42779(13) 0.1183(10) Uani 1 1 d . U . . .
O12 O 0.24288(7) 0.25323(7) 0.51463(12) 0.1182(10) Uani 1 1 d . U . . .
O13 O 0.22569(10) 0.36892(7) 0.21835(16) 0.1399(12) Uani 1 1 d . U . . .
O14 O 0.18221(12) 0.37683(8) 0.17637(15) 0.1516(15) Uani 1 1 d . U . . .
O15 O 0.15044(8) 0.40866(8) 0.21622(16) 0.1512(14) Uani 1 1 d . U . . .
O16 O 0.17158(9) 0.44709(7) 0.26122(15) 0.1409(13) Uani 1 1 d . U . . .
O17 O 0.21452(8) 0.44056(7) 0.30782(16) 0.1418(13) Uani 1 1 d . U . . .
O18 O 0.24499(8) 0.40685(9) 0.26951(18) 0.1510(14) Uani 1 1 d . U . . .
O24 O 0.23542(7) 0.57500(6) 0.53617(15) 0.1257(11) Uani 1 1 d . U . . .
O25 O 0.18713(7) 0.60783(7) 0.64203(19) 0.1328(12) Uani 1 1 d D U . . .
O26 O 0.15563(7) 0.60265(6) 0.36222(18) 0.1258(11) Uani 1 1 d . U . . .
O27 O 0.10850(7) 0.63851(7) 0.46791(15) 0.1328(12) Uani 1 1 d . U . . .
O28 O 0.17008(7) 0.64628(6) 0.29008(16) 0.1283(11) Uani 1 1 d . U . . .
O29 O 0.12435(8) 0.67995(6) 0.39929(16) 0.1298(12) Uani 1 1 d . U . . .
O30 O 0.26384(10) 0.71780(10) 0.35575(18) 0.1596(18) Uani 1 1 d . U . . .
O31 O 0.21592(9) 0.75765(9) 0.45022(18) 0.1564(15) Uani 1 1 d . U . . .
O32 O 0.30235(9) 0.69643(9) 0.4387(2) 0.1582(15) Uani 1 1 d . U . . .
O33 O 0.25324(9) 0.74543(8) 0.51731(18) 0.1521(16) Uani 1 1 d . U . . .
O34 O 0.27420(6) 0.60597(7) 0.59028(16) 0.1330(12) Uani 1 1 d . U . . .
O35 O 0.21898(8) 0.65282(7) 0.65767(16) 0.1357(12) Uani 1 1 d D U . . .
O36 O 0.21156(9) 0.55968(8) 0.31891(17) 0.1549(15) Uani 1 1 d . U . . .
O37 O 0.16606(11) 0.55402(7) 0.27747(16) 0.1542(15) Uani 1 1 d . U . . .
O38 O 0.14541(10) 0.59225(9) 0.2336(2) 0.1713(18) Uani 1 1 d . U . . .
O39 O 0.17729(14) 0.62200(10) 0.18816(18) 0.183(2) Uani 1 1 d . U . . .
O40 O 0.22127(11) 0.62973(9) 0.2267(2) 0.1701(17) Uani 1 1 d . U . . .
O41 O 0.24136(10) 0.59217(12) 0.2772(3) 0.1832(18) Uani 1 1 d . U . . .
O64 O 0.02933(10) 0.44369(17) 0.4881(3) 0.230(3) Uani 1 1 d . U . . .
O65 O 0.05824(12) 0.43263(15) 0.6307(3) 0.199(3) Uani 1 1 d . U . . .
O66 O 0.03377(9) 0.56600(15) 0.5217(3) 0.200(3) Uani 1 1 d . U . . .
O67 O 0.06104(11) 0.55317(13) 0.6655(3) 0.210(2) Uani 1 1 d . U . . .
O68 O 0.08086(8) 0.58736(8) 0.47426(18) 0.1481(14) Uani 1 1 d . U . . .
O69 O 0.10286(7) 0.59030(8) 0.6238(2) 0.1478(14) Uani 1 1 d . U . . .
O70 O 0.18437(6) 0.52962(6) 0.41887(19) 0.1245(11) Uani 1 1 d . U . . .
O71 O 0.20484(6) 0.52750(6) 0.57086(16) 0.1242(11) Uani 1 1 d . U . . .
O60 O 0.17563(7) 0.47615(7) 0.39823(18) 0.1294(12) Uani 1 1 d . U . . .
O61 O 0.20598(6) 0.47244(6) 0.54274(14) 0.1168(10) Uani 1 1 d . U . . .
O62 O 0.07826(8) 0.41143(9) 0.4675(2) 0.1651(17) Uani 1 1 d . U . . .
O63 O 0.10872(9) 0.40742(10) 0.6139(2) 0.170(2) Uani 1 1 d . U . . .
O45 O 0.04180(8) 0.29472(8) 0.36211(17) 0.1482(14) Uani 1 1 d . U . . .
O46 O -0.00202(9) 0.27671(8) 0.33277(17) 0.1530(15) Uani 1 1 d . U . . .
O47 O -0.04266(8) 0.29625(7) 0.37383(19) 0.1508(15) Uani 1 1 d . U . . .
O48 O -0.04104(9) 0.34221(8) 0.40846(19) 0.1563(15) Uani 1 1 d . U . . .
O49 O 0.00259(10) 0.36047(8) 0.4351(2) 0.1672(17) Uani 1 1 d . U . . .
O50 O 0.04320(9) 0.34126(8) 0.3921(2) 0.1603(16) Uani 1 1 d . U . . .
N1 N 0.24565(7) 0.26622(7) 0.38131(13) 0.0986(10) Uani 1 1 d . U . . .
N2 N 0.14588(7) 0.33579(7) 0.34262(15) 0.1031(11) Uani 1 1 d . U . . .
N3 N 0.13962(8) 0.38233(7) 0.38722(17) 0.1092(12) Uani 1 1 d . U . . .
N4 N 0.20839(7) 0.40084(8) 0.58410(16) 0.1071(11) Uani 1 1 d . U . . .
N5 N 0.25206(8) 0.37453(8) 0.59578(15) 0.1120(12) Uani 1 1 d . U . . .
N6 N 0.26961(8) 0.27164(8) 0.46902(14) 0.1047(11) Uani 1 1 d . U . . .
N7 N 0.21230(8) 0.59277(7) 0.5886(2) 0.1175(13) Uani 1 1 d . U . . .
N8 N 0.13366(8) 0.62324(7) 0.41406(19) 0.1107(12) Uani 1 1 d . U . . .
N9 N 0.14830(8) 0.66050(7) 0.34861(17) 0.1127(12) Uani 1 1 d . U . . .
N10 N 0.24047(11) 0.73677(10) 0.4066(2) 0.1352(16) Uani 1 1 d . U . . .
N11 N 0.27454(11) 0.72048(10) 0.47364(19) 0.1275(14) Uani 1 1 d . U . . .
N12 N 0.24518(8) 0.62851(7) 0.62245(16) 0.1139(12) Uani 1 1 d . U . . .
N15 N 0.04681(12) 0.43916(17) 0.5558(4) 0.183(3) Uani 1 1 d . U . . .
N16 N 0.05089(10) 0.56009(17) 0.5923(3) 0.160(2) Uani 1 1 d . U . . .
N17 N 0.09053(9) 0.58621(10) 0.5513(3) 0.1424(17) Uani 1 1 d . U . . .
N18 N 0.19375(7) 0.52596(7) 0.4956(2) 0.1093(12) Uani 1 1 d . U . . .
N13 N 0.18983(7) 0.47572(7) 0.47252(19) 0.1072(12) Uani 1 1 d . U . . .
N14 N 0.09187(8) 0.41252(10) 0.5418(3) 0.1442(17) Uani 1 1 d . U . . .
C1 C 0.27249(11) 0.24994(10) 0.44216(18) 0.1180(16) Uani 1 1 d . U . . .
H1 H 0.260570 0.238721 0.453938 0.142 Uiso 1 1 calc R U . . .
C155 C 0.20107(14) 0.66618(12) 0.4951(3) 0.155(2) Uani 1 1 d . U . . .
H15A H 0.196726 0.652865 0.514287 0.233 Uiso 1 1 calc R U . . .
H15B H 0.186934 0.673925 0.483943 0.233 Uiso 1 1 calc R U . . .
H15C H 0.210310 0.677229 0.513127 0.233 Uiso 1 1 calc R U . . .
C76 C 0.2019(2) 0.3336(3) 0.4838(5) 0.137(6) Uani 0.688(12) 1 d D U P C 1
H76A H 0.211755 0.328932 0.509574 0.205 Uiso 0.688(12) 1 calc R U P C 1
H76B H 0.187687 0.341031 0.495308 0.205 Uiso 0.688(12) 1 calc R U P C 1
H76C H 0.197724 0.319785 0.465780 0.205 Uiso 0.688(12) 1 calc R U P C 1
C2 C 0.29618(10) 0.23862(11) 0.4502(2) 0.1319(19) Uani 1 1 d . U . . .
H2A H 0.298918 0.236713 0.483396 0.158 Uiso 1 1 calc R U . . .
H2B H 0.308656 0.248695 0.437619 0.158 Uiso 1 1 calc R U . . .
C154 C 0.21452(15) 0.65821(14) 0.4570(3) 0.160(3) Uani 1 1 d . U . . .
H154 H 0.222517 0.672455 0.445083 0.192 Uiso 1 1 calc R U . . .
C78 C 0.2150(6) 0.3409(6) 0.4419(12) 0.134(9) Uani 0.312(12) 1 d D U P C 2
H78 H 0.222020 0.326782 0.427332 0.161 Uiso 0.312(12) 1 calc R U P C 2
C3 C 0.29678(13) 0.21487(12) 0.4267(2) 0.146(2) Uani 1 1 d . U . . .
H3A H 0.284902 0.204586 0.440731 0.176 Uiso 1 1 calc R U . . .
H3B H 0.312257 0.207636 0.431517 0.176 Uiso 1 1 calc R U . . .
C153 C 0.23307(15) 0.64103(16) 0.4629(3) 0.168(3) Uani 1 1 d . U . . .
H15D H 0.229351 0.630204 0.488300 0.201 Uiso 1 1 calc R U . . .
H15E H 0.248110 0.648796 0.469616 0.201 Uiso 1 1 calc R U . . .
C74 C 0.23623(18) 0.3407(2) 0.4299(3) 0.126(3) Uani 0.688(12) 1 d D U P C 1
H74A H 0.250449 0.343019 0.448604 0.151 Uiso 0.688(12) 1 calc R U P C 1
H74B H 0.234789 0.323996 0.422069 0.151 Uiso 0.688(12) 1 calc R U P C 1
C4 C 0.29198(15) 0.21698(13) 0.3746(2) 0.160(3) Uani 1 1 d . U . . .
H4A H 0.292273 0.201354 0.360168 0.192 Uiso 1 1 calc R U . . .
H4B H 0.304112 0.226731 0.359919 0.192 Uiso 1 1 calc R U . . .
C152 C 0.21446(13) 0.63401(16) 0.3953(4) 0.140(2) Uani 1 1 d . U . . .
C73 C 0.21579(17) 0.36489(15) 0.3830(4) 0.131(2) Uani 1 1 d . U . . .
C5 C 0.26722(12) 0.22851(11) 0.3681(2) 0.137(2) Uani 1 1 d . U . . .
H5A H 0.263533 0.229994 0.335131 0.164 Uiso 1 1 calc R U . . .
H5B H 0.255073 0.218752 0.382665 0.164 Uiso 1 1 calc R U . . .
C6 C 0.26790(11) 0.25252(10) 0.39043(19) 0.1190(16) Uani 1 1 d . U . . .
H6 H 0.281214 0.261379 0.376818 0.143 Uiso 1 1 calc R U . . .
C7 C 0.24676(12) 0.28351(10) 0.3477(2) 0.1118(15) Uani 1 1 d . U . . .
C8 C 0.22540(10) 0.25928(10) 0.40235(19) 0.1064(14) Uani 1 1 d . U . . .
C9 C 0.22592(9) 0.29700(9) 0.33831(17) 0.0994(13) Uani 1 1 d . U . . .
C10 C 0.20429(10) 0.27487(9) 0.39614(18) 0.1059(14) Uani 1 1 d . U . . .
C11 C 0.22589(10) 0.31462(9) 0.30504(17) 0.1090(14) Uani 1 1 d . U . . .
H11 H 0.239451 0.317367 0.287164 0.131 Uiso 1 1 calc R U . . .
C12 C 0.20495(9) 0.29299(8) 0.36346(17) 0.1003(13) Uani 1 1 d . U . . .
C13 C 0.18392(10) 0.27088(10) 0.42080(18) 0.1116(15) Uani 1 1 d . U . . .
H13 H 0.183263 0.258405 0.442150 0.134 Uiso 1 1 calc R U . . .
C14 C 0.20601(10) 0.32806(9) 0.29822(17) 0.1045(13) Uani 1 1 d . U . . .
H14 H 0.206288 0.340072 0.275845 0.125 Uiso 1 1 calc R U . . .
C15 C 0.18499(9) 0.30680(8) 0.35626(16) 0.0951(12) Uani 1 1 d . U . . .
C16 C 0.16479(10) 0.28486(9) 0.41445(18) 0.1063(14) Uani 1 1 d . U . . .
H16 H 0.151120 0.282369 0.432124 0.128 Uiso 1 1 calc R U . . .
C17 C 0.18624(10) 0.32447(8) 0.32270(18) 0.1049(14) Uani 1 1 d . U . . .
C18 C 0.16537(10) 0.30290(9) 0.38182(18) 0.1053(14) Uani 1 1 d . U . . .
C19 C 0.16561(10) 0.33974(9) 0.3155(2) 0.1029(13) Uani 1 1 d . U . . .
C20 C 0.14489(11) 0.31808(10) 0.3747(2) 0.1097(15) Uani 1 1 d . U . . .
C21 C 0.12377(9) 0.34997(8) 0.33655(19) 0.1087(14) Uani 1 1 d . U . . .
H21 H 0.112507 0.345046 0.360809 0.130 Uiso 1 1 calc R U . . .
C22 C 0.11289(10) 0.34451(10) 0.2904(2) 0.1320(19) Uani 1 1 d . U . . .
H22I H 0.109504 0.327623 0.288259 0.158 Uiso 1 1 calc R U . . .
H22J H 0.123916 0.348632 0.265610 0.158 Uiso 1 1 calc R U . . .
C23 C 0.08950(10) 0.35896(10) 0.2847(2) 0.137(2) Uani 1 1 d . U . . .
H23A H 0.082636 0.355845 0.254194 0.164 Uiso 1 1 calc R U . . .
H23B H 0.078109 0.354079 0.308241 0.164 Uiso 1 1 calc R U . . .
C24 C 0.09464(12) 0.38500(10) 0.2896(3) 0.146(2) Uani 1 1 d . U . . .
H24U H 0.105836 0.389934 0.265707 0.175 Uiso 1 1 calc R U . . .
H24V H 0.080084 0.394039 0.285529 0.175 Uiso 1 1 calc R U . . .
C25 C 0.10486(10) 0.38983(10) 0.3369(2) 0.1297(18) Uani 1 1 d . U . . .
H25U H 0.093719 0.384849 0.360842 0.156 Uiso 1 1 calc R U . . .
H25V H 0.107745 0.406743 0.340554 0.156 Uiso 1 1 calc R U . . .
C26 C 0.12801(9) 0.37622(8) 0.3420(2) 0.1128(15) Uani 1 1 d . U . . .
H26 H 0.138658 0.381298 0.316790 0.135 Uiso 1 1 calc R U . . .
C27 C 0.15882(9) 0.39804(9) 0.3834(2) 0.1063(14) Uani 1 1 d . U . . .
C28 C 0.13110(10) 0.37480(9) 0.4283(2) 0.1057(14) Uani 1 1 d . U . . .
C29 C 0.17275(9) 0.40142(8) 0.4252(2) 0.1019(13) Uani 1 1 d . U . . .
C30 C 0.14488(9) 0.37864(9) 0.4694(2) 0.1100(14) Uani 1 1 d . U . . .
C31 C 0.19248(9) 0.41527(8) 0.4215(2) 0.1111(15) Uani 1 1 d . U . . .
H31 H 0.196538 0.422632 0.393530 0.133 Uiso 1 1 calc R U . . .
C32 C 0.16562(9) 0.39211(9) 0.4660(2) 0.1068(14) Uani 1 1 d . U . . .
C33 C 0.13751(10) 0.37015(11) 0.5110(2) 0.1179(15) Uani 1 1 d . U . . .
H33 H 0.123055 0.362134 0.513158 0.142 Uiso 1 1 calc R U . . .
C34 C 0.20633(9) 0.41798(9) 0.4613(2) 0.1111(14) Uani 1 1 d . U . . .
H34 H 0.220314 0.426799 0.459252 0.133 Uiso 1 1 calc R U . . .
C35 C 0.17916(8) 0.39468(9) 0.5052(2) 0.1064(14) Uani 1 1 d . U . . .
C36 C 0.15122(11) 0.37328(11) 0.5503(2) 0.1320(19) Uani 1 1 d . U . . .
H36 H 0.146315 0.366833 0.578640 0.158 Uiso 1 1 calc R U . . .
C37 C 0.20041(8) 0.40844(9) 0.50251(19) 0.1016(13) Uani 1 1 d . U . . .
C38 C 0.17227(10) 0.38594(10) 0.5479(2) 0.1167(15) Uani 1 1 d . U . . .
C39 C 0.21553(11) 0.41163(10) 0.5442(2) 0.1104(15) Uani 1 1 d . U . . .
C40 C 0.18696(12) 0.38920(11) 0.5883(2) 0.1224(17) Uani 1 1 d . U . . .
C41 C 0.22256(9) 0.40426(10) 0.6264(2) 0.1135(15) Uani 1 1 d . U . . .
H41 H 0.215903 0.393599 0.650150 0.136 Uiso 1 1 calc R U . . .
C42 C 0.22088(10) 0.42844(11) 0.6454(2) 0.1331(19) Uani 1 1 d . U . . .
H42A H 0.204349 0.433371 0.646556 0.160 Uiso 1 1 calc R U . . .
H42B H 0.229443 0.439427 0.625378 0.160 Uiso 1 1 calc R U . . .
C43 C 0.23143(12) 0.42878(13) 0.6939(2) 0.150(2) Uani 1 1 d . U . . .
H43A H 0.222983 0.417707 0.713909 0.181 Uiso 1 1 calc R U . . .
H43B H 0.230062 0.444585 0.707246 0.181 Uiso 1 1 calc R U . . .
C44 C 0.25788(11) 0.42158(12) 0.6902(3) 0.147(2) Uani 1 1 d . U . . .
H44A H 0.266447 0.433281 0.671821 0.176 Uiso 1 1 calc R U . . .
H44B H 0.264915 0.421064 0.721095 0.176 Uiso 1 1 calc R U . . .
C45 C 0.25987(10) 0.39793(11) 0.66783(19) 0.1249(17) Uani 1 1 d . U . . .
H45A H 0.252689 0.386038 0.687948 0.150 Uiso 1 1 calc R U . . .
H45B H 0.276539 0.393913 0.664015 0.150 Uiso 1 1 calc R U . . .
C46 C 0.24773(9) 0.39746(10) 0.6207(2) 0.1187(16) Uani 1 1 d . U . . .
H46 H 0.255187 0.409954 0.601812 0.142 Uiso 1 1 calc R U . . .
C47 C 0.27003(10) 0.37429(12) 0.5631(2) 0.1122(15) Uani 1 1 d . U . . .
C48 C 0.23922(10) 0.35454(10) 0.6098(2) 0.1078(14) Uani 1 1 d . U . . .
C49 C 0.27396(9) 0.35329(9) 0.53794(18) 0.1008(13) Uani 1 1 d . U . . .
C50 C 0.24249(8) 0.33372(9) 0.58182(17) 0.1002(13) Uani 1 1 d . U . . .
C51 C 0.29164(10) 0.35224(9) 0.50575(18) 0.1069(14) Uani 1 1 d . U . . .
H51 H 0.301779 0.365112 0.501065 0.128 Uiso 1 1 calc R U . . .
C52 C 0.25973(9) 0.33346(9) 0.54628(17) 0.1024(13) Uani 1 1 d . U . . .
C53 C 0.22909(8) 0.31398(11) 0.58986(17) 0.1092(15) Uani 1 1 d . U . . .
H53 H 0.217384 0.314523 0.612819 0.131 Uiso 1 1 calc R U . . .
C54 C 0.29424(10) 0.33138(12) 0.4799(2) 0.1215(17) Uani 1 1 d . U . . .
H54 H 0.305948 0.330877 0.456911 0.146 Uiso 1 1 calc R U . . .
C55 C 0.26317(9) 0.31270(9) 0.52020(18) 0.1032(13) Uani 1 1 d . U . . .
C56 C 0.23232(9) 0.29322(10) 0.56508(18) 0.1068(14) Uani 1 1 d . U . . .
H56 H 0.223237 0.279805 0.571830 0.128 Uiso 1 1 calc R U . . .
C57 C 0.28082(9) 0.31220(10) 0.48638(17) 0.1021(13) Uani 1 1 d . U . . .
C58 C 0.24942(9) 0.29260(10) 0.52962(17) 0.1049(13) Uani 1 1 d . U . . .
C59 C 0.28373(11) 0.29083(10) 0.45978(18) 0.1085(14) Uani 1 1 d . U . . .
C60 C 0.25339(10) 0.27120(11) 0.50518(18) 0.1072(14) Uani 1 1 d . U . . .
C61 C 0.25514(13) 0.38285(14) 0.2693(3) 0.157(2) Uani 1 1 d . U . . .
H61A H 0.248180 0.373402 0.294125 0.188 Uiso 1 1 calc R U . . .
H61B H 0.272200 0.383609 0.274202 0.188 Uiso 1 1 calc R U . . .
C62 C 0.24995(15) 0.37199(13) 0.2237(3) 0.152(2) Uani 1 1 d . U . . .
H62A H 0.255963 0.382129 0.198998 0.182 Uiso 1 1 calc R U . . .
H62B H 0.257885 0.356710 0.221492 0.182 Uiso 1 1 calc R U . . .
C63 C 0.21947(19) 0.35922(13) 0.1758(3) 0.162(3) Uani 1 1 d . U . . .
H63A H 0.227658 0.344202 0.171238 0.195 Uiso 1 1 calc R U . . .
H63B H 0.223977 0.369915 0.150729 0.195 Uiso 1 1 calc R U . . .
C64 C 0.1933(2) 0.35540(14) 0.1755(2) 0.164(3) Uani 1 1 d . U . . .
H64A H 0.188718 0.346732 0.147605 0.196 Uiso 1 1 calc R U . . .
H64B H 0.188634 0.346097 0.202503 0.196 Uiso 1 1 calc R U . . .
C65 C 0.15701(18) 0.37327(14) 0.1752(2) 0.160(3) Uani 1 1 d . U . . .
H65A H 0.151749 0.365040 0.203108 0.192 Uiso 1 1 calc R U . . .
H65B H 0.152589 0.363849 0.148157 0.192 Uiso 1 1 calc R U . . .
C66 C 0.14607(17) 0.39717(17) 0.1725(3) 0.183(3) Uani 1 1 d . U . . .
H66A H 0.153085 0.406250 0.147228 0.220 Uiso 1 1 calc R U . . .
H66B H 0.129096 0.395841 0.167005 0.220 Uiso 1 1 calc R U . . .
C67 C 0.14090(17) 0.43164(14) 0.2151(3) 0.179(3) Uani 1 1 d . U . . .
H67A H 0.123766 0.430959 0.211268 0.214 Uiso 1 1 calc R U . . .
H67B H 0.147582 0.440567 0.189254 0.214 Uiso 1 1 calc R U . . .
C68 C 0.14682(15) 0.44275(13) 0.2584(3) 0.160(2) Uani 1 1 d . U . . .
H68A H 0.138262 0.457679 0.261224 0.192 Uiso 1 1 calc R U . . .
H68B H 0.141993 0.432556 0.284085 0.192 Uiso 1 1 calc R U . . .
C69 C 0.17739(14) 0.45896(12) 0.3022(3) 0.146(2) Uani 1 1 d . U . . .
H69A H 0.172460 0.449674 0.329043 0.175 Uiso 1 1 calc R U . . .
H69B H 0.169382 0.474233 0.303313 0.175 Uiso 1 1 calc R U . . .
C70 C 0.20343(15) 0.46238(10) 0.3028(3) 0.148(2) Uani 1 1 d . U . . .
H70A H 0.208522 0.469814 0.273862 0.178 Uiso 1 1 calc R U . . .
H70B H 0.207819 0.472745 0.328439 0.178 Uiso 1 1 calc R U . . .
C71 C 0.23926(14) 0.44265(13) 0.3080(3) 0.155(2) Uani 1 1 d . U . . .
H71A H 0.244390 0.452274 0.334235 0.186 Uiso 1 1 calc R U . . .
H71B H 0.244654 0.450200 0.279406 0.186 Uiso 1 1 calc R U . . .
C72 C 0.24931(12) 0.41825(14) 0.3117(3) 0.153(2) Uani 1 1 d . U . . .
H72A H 0.266283 0.418991 0.317739 0.184 Uiso 1 1 calc R U . . .
H72B H 0.241771 0.409667 0.337111 0.184 Uiso 1 1 calc R U . . .
C80 C 0.23747(10) 0.60907(9) 0.6529(2) 0.1181(16) Uani 1 1 d . U . . .
H80 H 0.223344 0.614611 0.669765 0.142 Uiso 1 1 calc R U . . .
C81 C 0.25576(12) 0.60318(11) 0.6883(2) 0.138(2) Uani 1 1 d . U . . .
H81A H 0.259135 0.617149 0.707093 0.165 Uiso 1 1 calc R U . . .
H81B H 0.270355 0.598450 0.672804 0.165 Uiso 1 1 calc R U . . .
C82 C 0.24725(13) 0.58311(12) 0.7198(2) 0.148(2) Uani 1 1 d . U . . .
H82A H 0.259686 0.579088 0.741904 0.177 Uiso 1 1 calc R U . . .
H82B H 0.233430 0.588333 0.737269 0.177 Uiso 1 1 calc R U . . .
C83 C 0.24100(11) 0.56171(11) 0.6919(2) 0.143(2) Uani 1 1 d . U . . .
H83A H 0.235199 0.549242 0.712373 0.172 Uiso 1 1 calc R U . . .
H83B H 0.254995 0.555826 0.675790 0.172 Uiso 1 1 calc R U . . .
C84 C 0.22195(11) 0.56825(11) 0.6567(2) 0.137(2) Uani 1 1 d . U . . .
H84A H 0.217750 0.554296 0.638544 0.165 Uiso 1 1 calc R U . . .
H84B H 0.207804 0.573574 0.673083 0.165 Uiso 1 1 calc R U . . .
C85 C 0.23020(10) 0.58708(9) 0.6254(2) 0.1215(17) Uani 1 1 d . U . . .
H85 H 0.244452 0.581140 0.609504 0.146 Uiso 1 1 calc R U . . .
C86 C 0.21740(11) 0.58574(10) 0.5443(2) 0.1136(15) Uani 1 1 d . U . . .
C87 C 0.19077(11) 0.60367(11) 0.6025(3) 0.1217(18) Uani 1 1 d . U . . .
C88 C 0.20045(9) 0.59093(9) 0.5086(2) 0.1152(17) Uani 1 1 d . U . . .
C89 C 0.17488(11) 0.61021(10) 0.5660(3) 0.1234(17) Uani 1 1 d . U . . .
C90 C 0.20405(9) 0.58335(9) 0.4640(2) 0.1129(15) Uani 1 1 d . U . . .
H90 H 0.217340 0.574148 0.456888 0.135 Uiso 1 1 calc R U . . .
C91 C 0.18034(9) 0.60378(9) 0.5200(3) 0.1160(16) Uani 1 1 d . U . . .
C92 C 0.15519(10) 0.62291(10) 0.5755(2) 0.1244(17) Uani 1 1 d . U . . .
H92 H 0.152097 0.628089 0.605778 0.149 Uiso 1 1 calc R U . . .
C93 C 0.18852(10) 0.58906(9) 0.4301(2) 0.1091(14) Uani 1 1 d . U . . .
H93 H 0.191225 0.583809 0.399745 0.131 Uiso 1 1 calc R U . . .
C94 C 0.16433(9) 0.60933(9) 0.4839(2) 0.1110(15) Uani 1 1 d . U . . .
C95 C 0.13994(12) 0.62805(11) 0.5404(3) 0.139(2) Uani 1 1 d . U . . .
H95 H 0.126069 0.636245 0.547888 0.167 Uiso 1 1 calc R U . . .
C96 C 0.16896(10) 0.60238(9) 0.4395(2) 0.1156(16) Uani 1 1 d . U . . .
C97 C 0.14340(10) 0.62215(9) 0.4954(2) 0.1161(15) Uani 1 1 d . U . . .
C98 C 0.15264(10) 0.60878(10) 0.4012(3) 0.1203(17) Uani 1 1 d . U . . .
C99 C 0.12799(11) 0.62825(11) 0.4584(3) 0.1285(19) Uani 1 1 d . U . . .
C100 C 0.11760(9) 0.63164(9) 0.3765(2) 0.1204(17) Uani 1 1 d . U . . .
H100 H 0.107377 0.643853 0.390388 0.144 Uiso 1 1 calc R U . . .
C101 C 0.10163(10) 0.61211(10) 0.3609(2) 0.1274(18) Uani 1 1 d . U . . .
H10A H 0.093657 0.605073 0.387588 0.153 Uiso 1 1 calc R U . . .
H10B H 0.110776 0.599814 0.345326 0.153 Uiso 1 1 calc R U . . .
C102 C 0.08353(11) 0.62262(12) 0.3276(3) 0.147(2) Uani 1 1 d . U . . .
H10C H 0.073439 0.609985 0.315793 0.176 Uiso 1 1 calc R U . . .
H10D H 0.073516 0.633736 0.344522 0.176 Uiso 1 1 calc R U . . .
C103 C 0.09461(13) 0.63490(11) 0.2884(3) 0.152(2) Uani 1 1 d . U . . .
H10E H 0.082327 0.641801 0.268871 0.183 Uiso 1 1 calc R U . . .
H10F H 0.103397 0.623493 0.269732 0.183 Uiso 1 1 calc R U . . .
C104 C 0.11131(11) 0.65431(11) 0.3046(2) 0.140(2) Uani 1 1 d . U . . .
H10G H 0.102540 0.666454 0.321399 0.168 Uiso 1 1 calc R U . . .
H10H H 0.119000 0.661685 0.277922 0.168 Uiso 1 1 calc R U . . .
C105 C 0.12981(10) 0.64302(10) 0.3363(2) 0.1228(17) Uani 1 1 d . U . . .
H105 H 0.137575 0.630325 0.318481 0.147 Uiso 1 1 calc R U . . .
C106 C 0.16802(11) 0.66025(10) 0.3228(2) 0.1139(15) Uani 1 1 d . U . . .
C107 C 0.14342(13) 0.67814(10) 0.3829(2) 0.1210(17) Uani 1 1 d . U . . .
C108 C 0.18764(11) 0.67640(9) 0.3335(2) 0.1142(16) Uani 1 1 d . U . . .
C109 C 0.16271(11) 0.69450(10) 0.3929(2) 0.1168(16) Uani 1 1 d . U . . .
C110 C 0.20893(12) 0.67511(11) 0.3112(2) 0.1247(17) Uani 1 1 d . U . . .
H110 H 0.210945 0.664140 0.287156 0.150 Uiso 1 1 calc R U . . .
C111 C 0.18407(11) 0.69217(10) 0.3697(2) 0.1155(16) Uani 1 1 d . U . . .
C112 C 0.16045(12) 0.71071(11) 0.4257(2) 0.1250(17) Uani 1 1 d . U . . .
H112 H 0.146076 0.711846 0.441675 0.150 Uiso 1 1 calc R U . . .
C113 C 0.22698(11) 0.68923(12) 0.3230(2) 0.1255(17) Uani 1 1 d . U . . .
H113 H 0.241410 0.687957 0.307289 0.151 Uiso 1 1 calc R U . . .
C114 C 0.20328(11) 0.70788(10) 0.3808(2) 0.1123(15) Uani 1 1 d . U . . .
C115 C 0.17849(13) 0.72598(10) 0.4371(2) 0.1239(17) Uani 1 1 d . U . . .
H115 H 0.176000 0.737717 0.459541 0.149 Uiso 1 1 calc R U . . .
C116 C 0.22450(13) 0.70596(11) 0.3588(2) 0.1283(18) Uani 1 1 d . U . . .
C117 C 0.19959(12) 0.72412(10) 0.4163(2) 0.1161(16) Uani 1 1 d . U . . .
C118 C 0.24514(15) 0.72037(13) 0.3715(3) 0.135(2) Uani 1 1 d . U . . .
C119 C 0.21865(14) 0.74048(13) 0.4265(2) 0.1288(18) Uani 1 1 d . U . . .
C120 C 0.26067(12) 0.75260(12) 0.4218(3) 0.154(3) Uani 1 1 d . U . . .
H120 H 0.254690 0.762860 0.446863 0.185 Uiso 1 1 calc R U . . .
C121 C 0.26799(16) 0.76824(15) 0.3826(3) 0.189(3) Uani 1 1 d . U . . .
H12A H 0.254467 0.777085 0.370733 0.227 Uiso 1 1 calc R U . . .
H12B H 0.274719 0.758902 0.357365 0.227 Uiso 1 1 calc R U . . .
C122 C 0.2870(2) 0.78551(17) 0.4033(4) 0.216(4) Uani 1 1 d . U . . .
H12C H 0.292508 0.796210 0.378968 0.260 Uiso 1 1 calc R U . . .
H12D H 0.279826 0.795045 0.427723 0.260 Uiso 1 1 calc R U . . .
C123 C 0.3078(2) 0.7724(2) 0.4229(3) 0.222(5) Uani 1 1 d . U . . .
H12E H 0.319125 0.783619 0.435709 0.267 Uiso 1 1 calc R U . . .
H12F H 0.315633 0.763575 0.398125 0.267 Uiso 1 1 calc R U . . .
C124 C 0.29994(15) 0.75547(15) 0.4604(3) 0.191(4) Uani 1 1 d . U . . .
H12G H 0.293868 0.764245 0.487017 0.230 Uiso 1 1 calc R U . . .
H12H H 0.313257 0.745825 0.470673 0.230 Uiso 1 1 calc R U . . .
C125 C 0.28047(13) 0.73969(12) 0.4400(3) 0.154(2) Uani 1 1 d . U . . .
H125 H 0.287708 0.731699 0.413064 0.185 Uiso 1 1 calc R U . . .
C126 C 0.28761(14) 0.69957(16) 0.4699(3) 0.145(2) Uani 1 1 d . U . . .
C127 C 0.25929(13) 0.72557(15) 0.5098(3) 0.134(2) Uani 1 1 d . U . . .
C128 C 0.28180(12) 0.67989(13) 0.5011(2) 0.1253(19) Uani 1 1 d . U . . .
C129 C 0.25269(13) 0.70499(11) 0.5381(2) 0.1229(17) Uani 1 1 d . U . . .
C130 C 0.29374(11) 0.65901(14) 0.5006(2) 0.1313(19) Uani 1 1 d . U . . .
H130 H 0.306307 0.657205 0.479778 0.158 Uiso 1 1 calc R U . . .
C131 C 0.26397(10) 0.68382(11) 0.5330(2) 0.1161(16) Uani 1 1 d . U . . .
C132 C 0.23556(12) 0.70878(10) 0.5708(2) 0.1237(17) Uani 1 1 d . U . . .
H132 H 0.228345 0.723641 0.573228 0.148 Uiso 1 1 calc R U . . .
C133 C 0.28822(11) 0.64055(11) 0.5292(2) 0.1222(16) Uani 1 1 d . U . . .
H133 H 0.296526 0.626245 0.527654 0.147 Uiso 1 1 calc R U . . .
C134 C 0.25765(10) 0.66489(10) 0.56311(19) 0.1106(15) Uani 1 1 d . U . . .
C135 C 0.22892(10) 0.69077(10) 0.6002(2) 0.1201(16) Uani 1 1 d . U . . .
H135 H 0.217111 0.693258 0.622407 0.144 Uiso 1 1 calc R U . . .
C136 C 0.26983(10) 0.64371(11) 0.5607(2) 0.1143(15) Uani 1 1 d . U . . .
C137 C 0.23993(10) 0.66877(10) 0.5965(2) 0.1118(15) Uani 1 1 d . U . . .
C138 C 0.26451(11) 0.62546(12) 0.5907(2) 0.1174(16) Uani 1 1 d . U . . .
C139 C 0.23389(12) 0.65054(10) 0.6279(2) 0.1172(16) Uani 1 1 d . U . . .
C140 C 0.24789(16) 0.5809(2) 0.3190(4) 0.189(3) Uani 1 1 d . U . . .
H14A H 0.242890 0.590444 0.345525 0.227 Uiso 1 1 calc R U . . .
H14B H 0.265034 0.579051 0.320404 0.227 Uiso 1 1 calc R U . . .
C141 C 0.23615(15) 0.55724(15) 0.3205(3) 0.171(3) Uani 1 1 d . U . . .
H14C H 0.241458 0.547734 0.294256 0.205 Uiso 1 1 calc R U . . .
H14D H 0.240646 0.549040 0.349013 0.205 Uiso 1 1 calc R U . . .
C142 C 0.19902(15) 0.53722(12) 0.3160(3) 0.151(2) Uani 1 1 d . U . . .
H14E H 0.202976 0.529336 0.286828 0.182 Uiso 1 1 calc R U . . .
H14F H 0.203882 0.526962 0.341477 0.182 Uiso 1 1 calc R U . . .
C143 C 0.17472(15) 0.54111(12) 0.3182(3) 0.152(2) Uani 1 1 d . U . . .
H14G H 0.171049 0.550117 0.346133 0.183 Uiso 1 1 calc R U . . .
H14H H 0.166570 0.525928 0.320242 0.183 Uiso 1 1 calc R U . . .
C144 C 0.14220(17) 0.55861(14) 0.2813(4) 0.172(3) Uani 1 1 d . U . . .
H14I H 0.139283 0.568856 0.307979 0.206 Uiso 1 1 calc R U . . .
H14J H 0.133546 0.543864 0.285969 0.206 Uiso 1 1 calc R U . . .
C145 C 0.13396(17) 0.57047(14) 0.2377(3) 0.181(3) Uani 1 1 d . U . . .
H14K H 0.137604 0.560559 0.210930 0.218 Uiso 1 1 calc R U . . .
H14L H 0.116878 0.572836 0.238881 0.218 Uiso 1 1 calc R U . . .
C146 C 0.14015(19) 0.60306(19) 0.1924(4) 0.205(4) Uani 1 1 d . U . . .
H14M H 0.123041 0.604714 0.189373 0.246 Uiso 1 1 calc R U . . .
H14N H 0.145844 0.593391 0.166687 0.246 Uiso 1 1 calc R U . . .
C147 C 0.1509(2) 0.62560(16) 0.1907(3) 0.181(3) Uani 1 1 d . U . . .
H14O H 0.146846 0.634672 0.218436 0.217 Uiso 1 1 calc R U . . .
H14P H 0.145399 0.634294 0.163545 0.217 Uiso 1 1 calc R U . . .
C148 C 0.1904(2) 0.64370(19) 0.1832(3) 0.195(3) Uani 1 1 d . U . . .
H14Q H 0.186745 0.654283 0.209019 0.234 Uiso 1 1 calc R U . . .
H14R H 0.185876 0.651578 0.154391 0.234 Uiso 1 1 calc R U . . .
C149 C 0.2157(2) 0.63833(18) 0.1827(3) 0.192(3) Uani 1 1 d . U . . .
H14S H 0.219193 0.626479 0.159043 0.230 Uiso 1 1 calc R U . . .
H14T H 0.224817 0.652561 0.175944 0.230 Uiso 1 1 calc R U . . .
C150 C 0.2455(3) 0.6251(2) 0.2310(5) 0.227(5) Uani 1 1 d . U . . .
H15F H 0.254157 0.639924 0.226989 0.273 Uiso 1 1 calc R U . . .
H15G H 0.250301 0.614511 0.205949 0.273 Uiso 1 1 calc R U . . .
C151 C 0.25257(16) 0.6144(2) 0.2757(4) 0.190(3) Uani 1 1 d . U . . .
H15H H 0.269715 0.612643 0.277253 0.228 Uiso 1 1 calc R U . . .
H15I H 0.247399 0.624312 0.301531 0.228 Uiso 1 1 calc R U . . .
C200 C 0.07096(12) 0.39905(15) 0.5614(3) 0.178(3) Uani 1 1 d . U . . .
H200 H 0.072366 0.399010 0.595501 0.213 Uiso 1 1 calc R U . . .
C201 C 0.07022(14) 0.37441(16) 0.5455(4) 0.200(4) Uani 1 1 d . U . . .
H20A H 0.084723 0.366236 0.554506 0.240 Uiso 1 1 calc R U . . .
H20B H 0.068840 0.373850 0.511787 0.240 Uiso 1 1 calc R U . . .
C202 C 0.04924(17) 0.36267(19) 0.5675(4) 0.221(4) Uani 1 1 d . U . . .
H20C H 0.051690 0.361797 0.601018 0.266 Uiso 1 1 calc R U . . .
H20D H 0.047917 0.346534 0.555779 0.266 Uiso 1 1 calc R U . . .
C203 C 0.02614(19) 0.3759(3) 0.5578(5) 0.249(5) Uani 1 1 d . U . . .
H20E H 0.022553 0.374772 0.524701 0.298 Uiso 1 1 calc R U . . .
H20F H 0.013313 0.368221 0.574711 0.298 Uiso 1 1 calc R U . . .
C204 C 0.02706(14) 0.4007(2) 0.5709(5) 0.245(6) Uani 1 1 d . U . . .
H20G H 0.028798 0.401970 0.604555 0.294 Uiso 1 1 calc R U . . .
H20H H 0.012285 0.408427 0.562184 0.294 Uiso 1 1 calc R U . . .
C205 C 0.04715(12) 0.4128(2) 0.5479(4) 0.204(4) Uani 1 1 d . U . . .
H205 H 0.044929 0.410488 0.514276 0.245 Uiso 1 1 calc R U . . .
C206 C 0.03668(16) 0.4549(3) 0.5228(5) 0.199(4) Uani 1 1 d . U . . .
C207 C 0.05315(17) 0.4469(3) 0.6016(5) 0.180(3) Uani 1 1 d . U . . .
C208 C 0.03757(16) 0.4794(2) 0.5316(5) 0.173(3) Uani 1 1 d . U . . .
C209 C 0.05307(17) 0.4720(2) 0.6084(4) 0.178(3) Uani 1 1 d . U . . .
C210 C 0.02944(14) 0.4934(3) 0.4981(5) 0.204(4) Uani 1 1 d . U . . .
H210 H 0.023394 0.487341 0.470318 0.244 Uiso 1 1 calc R U . . .
C211 C 0.04588(12) 0.4871(2) 0.5731(4) 0.163(3) Uani 1 1 d . U . . .
C212 C 0.06114(16) 0.4798(2) 0.6510(4) 0.195(4) Uani 1 1 d . U . . .
H212 H 0.065681 0.469226 0.674388 0.234 Uiso 1 1 calc R U . . .
C213 C 0.03043(16) 0.5180(3) 0.5068(4) 0.197(3) Uani 1 1 d . U . . .
H213 H 0.024962 0.528530 0.484118 0.236 Uiso 1 1 calc R U . . .
C214 C 0.04670(13) 0.5109(2) 0.5815(4) 0.169(3) Uani 1 1 d . U . . .
C215 C 0.06213(18) 0.5037(3) 0.6571(5) 0.198(4) Uani 1 1 d . U . . .
H215 H 0.067336 0.509712 0.685564 0.238 Uiso 1 1 calc R U . . .
C216 C 0.03883(14) 0.5266(2) 0.5461(4) 0.173(3) Uani 1 1 d . U . . .
C217 C 0.05591(15) 0.5186(3) 0.6236(4) 0.180(3) Uani 1 1 d . U . . .
C218 C 0.04093(14) 0.5527(2) 0.5500(5) 0.176(3) Uani 1 1 d . U . . .
C219 C 0.05603(15) 0.5451(3) 0.6276(4) 0.185(4) Uani 1 1 d . U . . .
C220 C 0.05412(13) 0.58535(19) 0.5992(3) 0.169(3) Uani 1 1 d . U . . .
H220 H 0.063213 0.587685 0.628052 0.203 Uiso 1 1 calc R U . . .
C221 C 0.02919(13) 0.5956(2) 0.6065(5) 0.228(5) Uani 1 1 d . U . . .
H22A H 0.020087 0.595145 0.577767 0.273 Uiso 1 1 calc R U . . .
H22B H 0.020665 0.586779 0.630388 0.273 Uiso 1 1 calc R U . . .
C222 C 0.0336(2) 0.6210(3) 0.6219(4) 0.237(5) Uani 1 1 d . U . . .
H22C H 0.043548 0.621174 0.649514 0.284 Uiso 1 1 calc R U . . .
H22D H 0.018583 0.628636 0.629406 0.284 Uiso 1 1 calc R U . . .
C223 C 0.0461(2) 0.6344(2) 0.5813(5) 0.239(5) Uani 1 1 d . U . . .
H22E H 0.036142 0.633573 0.553591 0.287 Uiso 1 1 calc R U . . .
H22F H 0.047921 0.650975 0.589663 0.287 Uiso 1 1 calc R U . . .
C224 C 0.07033(16) 0.62379(18) 0.5704(4) 0.205(4) Uani 1 1 d . U . . .
H22G H 0.081101 0.626301 0.596380 0.246 Uiso 1 1 calc R U . . .
H22H H 0.077039 0.631298 0.542864 0.246 Uiso 1 1 calc R U . . .
C225 C 0.06675(12) 0.59680(17) 0.5617(3) 0.167(3) Uani 1 1 d . U . . .
H225 H 0.057025 0.595143 0.533505 0.200 Uiso 1 1 calc R U . . .
C226 C 0.09531(12) 0.58173(12) 0.5046(3) 0.137(2) Uani 1 1 d . U . . .
C227 C 0.10666(11) 0.58316(12) 0.5849(3) 0.1344(19) Uani 1 1 d . U . . .
C228 C 0.11590(10) 0.56949(10) 0.4938(3) 0.1200(17) Uani 1 1 d . U . . .
C229 C 0.12805(9) 0.57085(10) 0.5733(3) 0.1167(16) Uani 1 1 d . U . . .
C230 C 0.12109(9) 0.56358(9) 0.4494(3) 0.1212(17) Uani 1 1 d . U . . .
H230 H 0.110356 0.567914 0.426186 0.145 Uiso 1 1 calc R U . . .
C231 C 0.13228(9) 0.56416(9) 0.5281(2) 0.1145(16) Uani 1 1 d . U . . .
C232 C 0.14450(10) 0.56689(11) 0.6069(2) 0.1298(18) Uani 1 1 d . U . . .
H232 H 0.141938 0.572476 0.637090 0.156 Uiso 1 1 calc R U . . .
C233 C 0.14191(9) 0.55116(9) 0.4360(2) 0.1169(16) Uani 1 1 d . U . . .
H233 H 0.145042 0.547069 0.405084 0.140 Uiso 1 1 calc R U . . .
C234 C 0.15329(9) 0.55195(9) 0.5170(2) 0.1149(15) Uani 1 1 d . U . . .
C235 C 0.16568(9) 0.55423(10) 0.5962(3) 0.1182(16) Uani 1 1 d . U . . .
H235 H 0.176874 0.551069 0.619300 0.142 Uiso 1 1 calc R U . . .
C236 C 0.15727(8) 0.54555(9) 0.4721(3) 0.1126(16) Uani 1 1 d . U . . .
C237 C 0.16931(9) 0.54684(9) 0.5519(3) 0.1134(16) Uani 1 1 d . U . . .
C238 C 0.17921(10) 0.53333(10) 0.4592(3) 0.1204(17) Uani 1 1 d . U . . .
C239 C 0.19009(10) 0.53287(9) 0.5410(3) 0.1103(15) Uani 1 1 d . U . . .
C180 C 0.21496(7) 0.51168(8) 0.4855(2) 0.1073(15) Uani 1 1 d . U . . .
H180 H 0.221268 0.505898 0.515322 0.129 Uiso 1 1 calc R U . . .
C181 C 0.23388(9) 0.52733(9) 0.4632(3) 0.1279(18) Uani 1 1 d . U . . .
H18A H 0.228400 0.532963 0.433064 0.153 Uiso 1 1 calc R U . . .
H18B H 0.236955 0.541044 0.482888 0.153 Uiso 1 1 calc R U . . .
C182 C 0.25641(9) 0.51299(10) 0.4573(3) 0.137(2) Uani 1 1 d . U . . .
H18C H 0.262405 0.508162 0.487595 0.164 Uiso 1 1 calc R U . . .
H18D H 0.268479 0.522601 0.442096 0.164 Uiso 1 1 calc R U . . .
C183 C 0.25104(10) 0.49122(10) 0.4279(3) 0.139(2) Uani 1 1 d . U . . .
H18E H 0.245792 0.496213 0.397149 0.167 Uiso 1 1 calc R U . . .
H18F H 0.265451 0.481920 0.424116 0.167 Uiso 1 1 calc R U . . .
C184 C 0.23215(8) 0.47601(9) 0.4499(2) 0.1204(17) Uani 1 1 d . U . . .
H18G H 0.237611 0.470003 0.479764 0.144 Uiso 1 1 calc R U . . .
H18H H 0.228533 0.462557 0.429856 0.144 Uiso 1 1 calc R U . . .
C185 C 0.21026(8) 0.49124(10) 0.4564(2) 0.1215(18) Uani 1 1 d . U . . .
H185 H 0.205929 0.497345 0.425537 0.146 Uiso 1 1 calc R U . . .
C186 C 0.17319(9) 0.47032(9) 0.4380(3) 0.1129(15) Uani 1 1 d . U . . .
C187 C 0.18988(10) 0.46800(8) 0.5171(2) 0.1093(14) Uani 1 1 d . U . . .
C188 C 0.15360(9) 0.45637(9) 0.4535(2) 0.1069(14) Uani 1 1 d . U . . .
C189 C 0.16908(8) 0.45383(9) 0.5322(2) 0.1095(15) Uani 1 1 d . U . . .
C190 C 0.13595(10) 0.45011(10) 0.4209(2) 0.1256(17) Uani 1 1 d . U . . .
H190 H 0.137323 0.454805 0.389880 0.151 Uiso 1 1 calc R U . . .
C191 C 0.15159(8) 0.44962(9) 0.4979(3) 0.1148(17) Uani 1 1 d . U . . .
C192 C 0.16758(10) 0.44616(10) 0.5763(2) 0.1208(16) Uani 1 1 d . U . . .
H192 H 0.179600 0.449508 0.597665 0.145 Uiso 1 1 calc R U . . .
C193 C 0.11655(10) 0.43693(11) 0.4354(3) 0.1246(17) Uani 1 1 d . U . . .
H193 H 0.104833 0.432770 0.413934 0.150 Uiso 1 1 calc R U . . .
C194 C 0.13214(9) 0.43600(10) 0.5135(3) 0.1166(16) Uani 1 1 d . U . . .
C195 C 0.14845(11) 0.43357(11) 0.5891(2) 0.1311(18) Uani 1 1 d . U . . .
H195 H 0.147306 0.428054 0.619641 0.157 Uiso 1 1 calc R U . . .
C196 C 0.11445(9) 0.43012(10) 0.4798(3) 0.1256(18) Uani 1 1 d . U . . .
C197 C 0.13072(10) 0.42869(12) 0.5585(3) 0.139(2) Uani 1 1 d . U . . .
C198 C 0.09402(12) 0.41694(12) 0.4953(4) 0.144(2) Uani 1 1 d . U . . .
C199 C 0.11007(12) 0.41465(13) 0.5760(4) 0.150(2) Uani 1 1 d . U . . .
C158 C 0.03929(15) 0.27739(13) 0.3266(3) 0.152(2) Uani 1 1 d . U . . .
H15J H 0.037785 0.285099 0.296433 0.182 Uiso 1 1 calc R U . . .
H15K H 0.053229 0.267212 0.325855 0.182 Uiso 1 1 calc R U . . .
C159 C 0.01879(14) 0.26366(11) 0.3359(3) 0.145(2) Uani 1 1 d . U . . .
H15L H 0.018080 0.250550 0.313898 0.174 Uiso 1 1 calc R U . . .
H15M H 0.020036 0.256973 0.367030 0.174 Uiso 1 1 calc R U . . .
C160 C -0.02216(15) 0.26349(12) 0.3425(3) 0.163(3) Uani 1 1 d . U . . .
H16A H -0.021643 0.257572 0.374275 0.196 Uiso 1 1 calc R U . . .
H16B H -0.023299 0.250023 0.321389 0.196 Uiso 1 1 calc R U . . .
C161 C -0.04385(13) 0.28040(13) 0.3358(3) 0.160(2) Uani 1 1 d . U . . .
H16C H -0.042686 0.288926 0.306411 0.192 Uiso 1 1 calc R U . . .
H16D H -0.058648 0.271526 0.336242 0.192 Uiso 1 1 calc R U . . .
C162 C -0.06191(13) 0.31173(14) 0.3747(3) 0.161(3) Uani 1 1 d . U . . .
H16E H -0.062142 0.321313 0.346507 0.193 Uiso 1 1 calc R U . . .
H16F H -0.076668 0.302829 0.376376 0.193 Uiso 1 1 calc R U . . .
C163 C -0.05958(13) 0.32611(17) 0.4133(4) 0.175(3) Uani 1 1 d . U . . .
H16G H -0.056762 0.316289 0.440606 0.210 Uiso 1 1 calc R U . . .
H16H H -0.074315 0.334748 0.418211 0.210 Uiso 1 1 calc R U . . .
C164 C -0.0376(2) 0.35910(17) 0.4431(3) 0.189(3) Uani 1 1 d . U . . .
H16I H -0.034810 0.351093 0.472603 0.226 Uiso 1 1 calc R U . . .
H16J H -0.051901 0.368607 0.446282 0.226 Uiso 1 1 calc R U . . .
C165 C -0.01802(16) 0.37435(15) 0.4332(4) 0.181(3) Uani 1 1 d . U . . .
H16K H -0.019789 0.381381 0.402495 0.217 Uiso 1 1 calc R U . . .
H16L H -0.017197 0.387054 0.456108 0.217 Uiso 1 1 calc R U . . .
C166 C 0.02294(18) 0.37472(15) 0.4190(4) 0.208(4) Uani 1 1 d . U . . .
H16M H 0.024351 0.389332 0.436860 0.250 Uiso 1 1 calc R U . . .
H16N H 0.021493 0.378615 0.386153 0.250 Uiso 1 1 calc R U . . .
C167 C 0.04445(14) 0.35812(14) 0.4279(3) 0.169(3) Uani 1 1 d . U . . .
H16O H 0.059280 0.366924 0.426364 0.203 Uiso 1 1 calc R U . . .
H16P H 0.043240 0.350552 0.458229 0.203 Uiso 1 1 calc R U . . .
C156 C 0.06133(12) 0.32617(15) 0.3952(4) 0.166(3) Uani 1 1 d . U . . .
H15N H 0.060314 0.317380 0.424304 0.199 Uiso 1 1 calc R U . . .
H15O H 0.076216 0.334907 0.395063 0.199 Uiso 1 1 calc R U . . .
C157 C 0.06076(12) 0.30996(15) 0.3566(3) 0.162(3) Uani 1 1 d . U . . .
H15P H 0.059115 0.318725 0.327599 0.194 Uiso 1 1 calc R U . . .
H15Q H 0.075480 0.300974 0.355358 0.194 Uiso 1 1 calc R U . . .
C175 C 0.0613(3) 0.4689(4) 0.4078(6) 0.258(10) Uani 0.676(8) 1 d . U P . .
H17A H 0.051791 0.482847 0.412836 0.386 Uiso 0.676(8) 1 calc R U P . .
H17B H 0.068010 0.463767 0.436981 0.386 Uiso 0.676(8) 1 calc R U P . .
H17C H 0.073900 0.472518 0.386286 0.386 Uiso 0.676(8) 1 calc R U P . .
C174 C 0.0466(3) 0.4502(5) 0.3888(5) 0.220(6) Uani 0.676(8) 1 d . U P . .
H174 H 0.033670 0.448137 0.411333 0.264 Uiso 0.676(8) 1 calc R U P . .
C173 C 0.0533(2) 0.4274(3) 0.3766(6) 0.192(5) Uani 0.676(8) 1 d . U P . .
H17D H 0.052022 0.416953 0.403482 0.230 Uiso 0.676(8) 1 calc R U P . .
H17E H 0.069687 0.427319 0.366030 0.230 Uiso 0.676(8) 1 calc R U P . .
C172 C 0.0289(3) 0.4384(3) 0.3176(7) 0.232(8) Uani 0.676(8) 1 d D U P . .
O54 O 0.0184(4) 0.4361(3) 0.2833(5) 0.310(9) Uani 0.676(8) 1 d D U P . .
O56 O 0.03511(16) 0.4580(2) 0.3458(5) 0.221(4) Uani 0.676(8) 1 d D U P . .
O55 O 0.0383(2) 0.41952(18) 0.3410(4) 0.208(4) Uani 0.676(8) 1 d D U P . .
C171 C 0.1155(3) 0.5057(2) 0.3668(6) 0.192(6) Uani 0.624(7) 1 d . U P . .
H17F H 0.132259 0.505549 0.372782 0.288 Uiso 0.624(7) 1 calc R U P . .
H17G H 0.107359 0.497050 0.391006 0.288 Uiso 0.624(7) 1 calc R U P . .
H17H H 0.109821 0.521781 0.366118 0.288 Uiso 0.624(7) 1 calc R U P . .
C170 C 0.1111(3) 0.4953(2) 0.3254(6) 0.171(5) Uani 0.624(7) 1 d . U P . .
H170 H 0.124194 0.499396 0.304223 0.205 Uiso 0.624(7) 1 calc R U P . .
C169 C 0.0869(3) 0.5030(2) 0.3011(6) 0.205(6) Uani 0.624(7) 1 d . U P . .
H16Q H 0.076461 0.510692 0.323434 0.246 Uiso 0.624(7) 1 calc R U P . .
H16R H 0.089925 0.513896 0.275573 0.246 Uiso 0.624(7) 1 calc R U P . .
C168 C 0.0908(3) 0.4639(3) 0.2938(6) 0.180(5) Uani 0.624(7) 1 d . U P . .
O51 O 0.08513(18) 0.44486(17) 0.2865(4) 0.199(4) Uani 0.624(7) 1 d . U P . .
O53 O 0.10757(18) 0.47091(16) 0.3227(4) 0.182(3) Uani 0.624(7) 1 d . U P . .
O52 O 0.0758(2) 0.4810(2) 0.2835(4) 0.214(4) Uani 0.624(7) 1 d . U P . .
C179 C 0.01613(19) 0.56533(19) 0.4079(5) 0.191(5) Uani 0.718(7) 1 d . U P . .
H17I H 0.011804 0.567261 0.440090 0.287 Uiso 0.718(7) 1 calc R U P . .
H17J H 0.010883 0.550040 0.397043 0.287 Uiso 0.718(7) 1 calc R U P . .
H17K H 0.008735 0.577598 0.389586 0.287 Uiso 0.718(7) 1 calc R U P . .
C178 C 0.04131(19) 0.56697(19) 0.4033(5) 0.157(4) Uani 0.718(7) 1 d . U P . .
H178 H 0.046794 0.580515 0.421946 0.188 Uiso 0.718(7) 1 calc R U P . .
C177 C 0.0565(2) 0.54475(19) 0.4170(5) 0.168(4) Uani 0.718(7) 1 d . U P . .
H17L H 0.063682 0.546697 0.447509 0.202 Uiso 0.718(7) 1 calc R U P . .
H17M H 0.046955 0.530361 0.416774 0.202 Uiso 0.718(7) 1 calc R U P . .
C176 C 0.0683(4) 0.5567(3) 0.3482(8) 0.203(6) Uani 0.718(7) 1 d . U P . .
O57 O 0.0799(2) 0.55960(18) 0.3123(6) 0.229(5) Uani 0.718(7) 1 d . U P . .
O59 O 0.04883(16) 0.57051(15) 0.3566(5) 0.195(3) Uani 0.718(7) 1 d . U P . .
O58 O 0.07461(18) 0.54429(18) 0.3799(5) 0.193(4) Uani 0.718(7) 1 d . U P . .
O84 O 0.11057(19) 0.53190(18) 0.6529(5) 0.251(5) Uani 0.715(7) 1 d D U P D 1
O86 O 0.1063(3) 0.5221(2) 0.5790(5) 0.247(6) Uani 0.715(7) 1 d D U P D 1
O85 O 0.1204(2) 0.4950(2) 0.6260(4) 0.230(4) Uani 0.715(7) 1 d D U P D 1
O82 O 0.0826(4) 0.5301(3) 0.7738(5) 0.315(7) Uani 0.711(3) 1 d D U P D 1
O81 O 0.05485(19) 0.5674(3) 0.7778(4) 0.271(6) Uani 0.711(3) 1 d D U P D 1
O100 O 0.0681(3) 0.6125(3) 0.7327(5) 0.276(6) Uani 0.711(3) 1 d D U P D 1
O79 O 0.1154(4) 0.6212(3) 0.7278(4) 0.301(8) Uani 0.711(3) 1 d D U P D 1
O78 O 0.1487(2) 0.5795(4) 0.7304(5) 0.329(10) Uani 0.711(3) 1 d D U P D 1
O83 O 0.1298(3) 0.5393(4) 0.7697(5) 0.379(10) Uani 0.711(3) 1 d D U P D 1
C266 C 0.1149(4) 0.4994(2) 0.5542(7) 0.222(7) Uani 0.715(7) 1 d . U P D 1
H266 H 0.132151 0.501161 0.550853 0.266 Uiso 0.715(7) 1 calc R U P D 1
C265 C 0.1111(4) 0.4779(3) 0.5844(7) 0.254(8) Uani 0.715(7) 1 d . U P D 1
H26A H 0.121501 0.464570 0.577328 0.305 Uiso 0.715(7) 1 calc R U P D 1
H26B H 0.094647 0.472898 0.587300 0.305 Uiso 0.715(7) 1 calc R U P D 1
C264 C 0.1142(3) 0.5180(3) 0.6188(8) 0.220(7) Uani 0.715(7) 1 d D U P D 1
C260 C 0.0438(4) 0.5459(4) 0.7805(8) 0.306(12) Uani 0.711(3) 1 d D U P D 1
H26C H 0.039847 0.539425 0.750079 0.368 Uiso 0.711(3) 1 calc R U P D 1
H26D H 0.029927 0.546116 0.800496 0.368 Uiso 0.711(3) 1 calc R U P D 1
C253 C 0.1630(4) 0.5641(5) 0.7536(9) 0.351(14) Uani 0.711(3) 1 d D U P D 1
H25A H 0.164585 0.568905 0.785952 0.421 Uiso 0.711(3) 1 calc R U P D 1
H25B H 0.178647 0.563773 0.739475 0.421 Uiso 0.711(3) 1 calc R U P D 1
C261 C 0.0633(4) 0.5347(5) 0.8010(9) 0.326(12) Uani 0.711(3) 1 d D U P D 1
H26E H 0.068583 0.544463 0.826942 0.391 Uiso 0.711(3) 1 calc R U P D 1
H26F H 0.057879 0.519708 0.813934 0.391 Uiso 0.711(3) 1 calc R U P D 1
C255 C 0.1389(4) 0.6227(5) 0.7112(10) 0.354(15) Uani 0.711(3) 1 d D U P D 1
H25C H 0.145892 0.637847 0.720138 0.425 Uiso 0.711(3) 1 calc R U P D 1
H25D H 0.139104 0.621644 0.677351 0.425 Uiso 0.711(3) 1 calc R U P D 1
C256 C 0.1003(4) 0.6361(5) 0.7051(12) 0.364(16) Uani 0.711(3) 1 d D U P D 1
H25E H 0.098652 0.631158 0.672789 0.437 Uiso 0.711(3) 1 calc R U P D 1
H25F H 0.106701 0.652158 0.705424 0.437 Uiso 0.711(3) 1 calc R U P D 1
C257 C 0.0763(4) 0.6358(4) 0.7287(10) 0.331(12) Uani 0.711(3) 1 d D U P D 1
H25G H 0.077564 0.642871 0.759527 0.397 Uiso 0.711(3) 1 calc R U P D 1
H25H H 0.065033 0.645095 0.710678 0.397 Uiso 0.711(3) 1 calc R U P D 1
C254 C 0.1528(4) 0.6029(4) 0.7317(8) 0.339(15) Uani 0.711(3) 1 d D U P D 1
H25I H 0.168723 0.604715 0.719068 0.407 Uiso 0.711(3) 1 calc R U P D 1
H25J H 0.154037 0.606666 0.764614 0.407 Uiso 0.711(3) 1 calc R U P D 1
C262 C 0.1016(5) 0.5200(5) 0.7960(12) 0.372(15) Uani 0.711(3) 1 d D U P D 1
H26G H 0.104737 0.505803 0.777894 0.447 Uiso 0.711(3) 1 calc R U P D 1
H26H H 0.094935 0.514418 0.825248 0.447 Uiso 0.711(3) 1 calc R U P D 1
C259 C 0.0389(3) 0.5838(4) 0.7542(9) 0.308(11) Uani 0.711(3) 1 d D U P D 1
H25K H 0.023286 0.582616 0.768317 0.370 Uiso 0.711(3) 1 calc R U P D 1
H25L H 0.037501 0.579018 0.721783 0.370 Uiso 0.711(3) 1 calc R U P D 1
C258 C 0.0470(4) 0.6090(4) 0.7562(11) 0.351(14) Uani 0.711(3) 1 d D U P D 1
H25M H 0.034831 0.619075 0.742675 0.421 Uiso 0.711(3) 1 calc R U P D 1
H25N H 0.049009 0.613603 0.788599 0.421 Uiso 0.711(3) 1 calc R U P D 1
O87 O 0.1107(4) 0.4622(4) 0.6374(9) 0.202(10) Uani 0.285(7) 1 d . U P D 2
O74 O 0.0651(3) 0.3731(3) 0.6988(7) 0.280(8) Uani 0.557(3) 1 d D U P D 2
O73 O 0.0402(4) 0.4081(5) 0.7392(8) 0.306(10) Uani 0.557(3) 1 d D U P D 2
O72 O 0.0685(3) 0.4499(3) 0.7548(6) 0.254(6) Uani 0.557(3) 1 d D U P D 2
O77 O 0.1191(4) 0.4471(3) 0.7551(5) 0.267(7) Uani 0.557(3) 1 d D U P D 2
O76 O 0.1433(3) 0.4079(4) 0.7174(4) 0.253(7) Uani 0.557(3) 1 d D U P D 2
O75 O 0.1142(3) 0.3716(3) 0.7054(4) 0.223(5) Uani 0.557(3) 1 d D U P D 2
C244 C 0.0291(6) 0.3953(5) 0.7050(13) 0.348(17) Uani 0.557(3) 1 d D U P D 2
H24A H 0.032104 0.401504 0.673918 0.418 Uiso 0.557(3) 1 calc R U P D 2
H24B H 0.012131 0.393599 0.710171 0.418 Uiso 0.557(3) 1 calc R U P D 2
C245 C 0.0426(4) 0.3729(5) 0.7149(12) 0.319(13) Uani 0.557(3) 1 d D U P D 2
H24C H 0.043005 0.370441 0.748454 0.383 Uiso 0.557(3) 1 calc R U P D 2
H24D H 0.034230 0.359633 0.701084 0.383 Uiso 0.557(3) 1 calc R U P D 2
C248 C 0.1363(3) 0.3742(4) 0.6923(6) 0.219(8) Uani 0.557(3) 1 d D U P D 2
H24E H 0.136803 0.383077 0.663234 0.263 Uiso 0.557(3) 1 calc R U P D 2
H24F H 0.143295 0.358664 0.686591 0.263 Uiso 0.557(3) 1 calc R U P D 2
C249 C 0.1496(3) 0.3861(4) 0.7260(6) 0.211(8) Uani 0.557(3) 1 d D U P D 2
H24G H 0.145273 0.381273 0.757351 0.254 Uiso 0.557(3) 1 calc R U P D 2
H24H H 0.166596 0.383781 0.721491 0.254 Uiso 0.557(3) 1 calc R U P D 2
C242 C 0.0457(4) 0.4476(5) 0.7704(9) 0.290(12) Uani 0.557(3) 1 d D U P D 2
H24I H 0.037888 0.462989 0.769404 0.348 Uiso 0.557(3) 1 calc R U P D 2
H24J H 0.045920 0.442307 0.802674 0.348 Uiso 0.557(3) 1 calc R U P D 2
C243 C 0.0323(5) 0.4306(5) 0.7423(10) 0.303(13) Uani 0.557(3) 1 d D U P D 2
H24K H 0.016183 0.430107 0.754427 0.363 Uiso 0.557(3) 1 calc R U P D 2
H24L H 0.031328 0.436935 0.710777 0.363 Uiso 0.557(3) 1 calc R U P D 2
C241 C 0.0822(4) 0.4633(5) 0.7831(11) 0.292(12) Uani 0.557(3) 1 d D U P D 2
H24M H 0.083152 0.455836 0.813642 0.351 Uiso 0.557(3) 1 calc R U P D 2
H24N H 0.075036 0.478867 0.786953 0.351 Uiso 0.557(3) 1 calc R U P D 2
C246 C 0.0789(4) 0.3545(5) 0.7072(10) 0.256(9) Uani 0.557(3) 1 d D U P D 2
H24O H 0.070693 0.340005 0.698536 0.307 Uiso 0.557(3) 1 calc R U P D 2
H24P H 0.082509 0.353737 0.740340 0.307 Uiso 0.557(3) 1 calc R U P D 2
C240 C 0.1059(4) 0.4658(5) 0.7637(11) 0.297(13) Uani 0.557(3) 1 d D U P D 2
H24Q H 0.104338 0.474488 0.734613 0.356 Uiso 0.557(3) 1 calc R U P D 2
H24R H 0.114865 0.475883 0.784856 0.356 Uiso 0.557(3) 1 calc R U P D 2
C247 C 0.1012(4) 0.3567(5) 0.6803(9) 0.258(9) Uani 0.557(3) 1 d D U P D 2
H24S H 0.108986 0.341342 0.677356 0.309 Uiso 0.557(3) 1 calc R U P D 2
H24T H 0.098139 0.363009 0.649401 0.309 Uiso 0.557(3) 1 calc R U P D 2
C250 C 0.1524(5) 0.4258(4) 0.7427(11) 0.316(14) Uani 0.557(3) 1 d D U P D 2
H25O H 0.169156 0.427109 0.735034 0.379 Uiso 0.557(3) 1 calc R U P D 2
H25P H 0.151349 0.421334 0.775332 0.379 Uiso 0.557(3) 1 calc R U P D 2
C251 C 0.1413(5) 0.4500(5) 0.7371(9) 0.287(12) Uani 0.557(3) 1 d D U P D 2
H25Q H 0.150087 0.461977 0.754458 0.345 Uiso 0.557(3) 1 calc R U P D 2
H25R H 0.140581 0.454685 0.704538 0.345 Uiso 0.557(3) 1 calc R U P D 2
O22 O 0.2349(3) 0.3714(4) 0.4104(8) 0.172(7) Uani 0.312(12) 1 d D U P C 2
C77 C 0.2355(5) 0.3579(5) 0.4521(9) 0.145(7) Uani 0.312(12) 1 d D U P C 2
H77A H 0.232528 0.367577 0.479461 0.174 Uiso 0.312(12) 1 calc R U P C 2
H77B H 0.250515 0.349485 0.455789 0.174 Uiso 0.312(12) 1 calc R U P C 2
C79 C 0.1969(7) 0.3329(6) 0.4706(13) 0.159(16) Uani 0.312(12) 1 d D U P C 2
H79A H 0.203532 0.323460 0.495393 0.239 Uiso 0.312(12) 1 calc R U P C 2
H79B H 0.188599 0.346260 0.483673 0.239 Uiso 0.312(12) 1 calc R U P C 2
H79C H 0.186017 0.323372 0.452768 0.239 Uiso 0.312(12) 1 calc R U P C 2
O23 O 0.1991(3) 0.3568(3) 0.4158(5) 0.125(4) Uani 0.688(12) 1 d D U P C 1
C75 C 0.2142(3) 0.3495(3) 0.4558(7) 0.149(6) Uani 0.688(12) 1 d D U P C 1
H75 H 0.218359 0.363590 0.474199 0.179 Uiso 0.688(12) 1 calc R U P C 1
C267 C 0.1052(3) 0.5004(2) 0.5070(7) 0.210(6) Uani 0.715(7) 1 d . U P D 1
H26I H 0.090972 0.509782 0.506891 0.315 Uiso 0.715(7) 1 calc R U P D 1
H26J H 0.101669 0.484560 0.496518 0.315 Uiso 0.715(7) 1 calc R U P D 1
H26K H 0.116749 0.507465 0.486434 0.315 Uiso 0.715(7) 1 calc R U P D 1
C252 C 0.1519(4) 0.5404(5) 0.7508(9) 0.366(14) Uani 0.711(3) 1 d D U P D 1
H25S H 0.150957 0.535749 0.718204 0.440 Uiso 0.711(3) 1 calc R U P D 1
H25T H 0.162059 0.529053 0.766613 0.440 Uiso 0.711(3) 1 calc R U P D 1
C263 C 0.1254(5) 0.5282(6) 0.8093(11) 0.429(16) Uani 0.711(3) 1 d D U P D 1
H26L H 0.125206 0.538841 0.835949 0.514 Uiso 0.711(3) 1 calc R U P D 1
H26M H 0.136343 0.515112 0.815009 0.514 Uiso 0.711(3) 1 calc R U P D 1
O93 O 0.27553(18) 0.43625(14) 0.4138(4) 0.193(3) Uani 0.796(7) 1 d . U P . .
C274 C 0.27523(17) 0.4210(2) 0.4521(3) 0.146(3) Uani 0.796(7) 1 d . U P . .
H274 H 0.265626 0.427991 0.477167 0.175 Uiso 0.796(7) 1 calc R U P . .
O99 O 0.2892(3) 0.6647(3) 0.2972(5) 0.297(7) Uani 0.699(9) 1 d D U P . .
C275 C 0.26631(19) 0.39913(18) 0.4404(4) 0.168(4) Uani 0.796(7) 1 d . U P . .
H27A H 0.251062 0.401039 0.425723 0.251 Uiso 0.796(7) 1 calc R U P . .
H27B H 0.264601 0.389633 0.468047 0.251 Uiso 0.796(7) 1 calc R U P . .
H27C H 0.277021 0.391380 0.419133 0.251 Uiso 0.796(7) 1 calc R U P . .
C269 C 0.2851(3) 0.3375(2) 0.3502(5) 0.175(4) Uani 0.750(8) 1 d . U P . .
H26N H 0.278726 0.325857 0.371900 0.210 Uiso 0.750(8) 1 calc R U P . .
H26O H 0.273035 0.341416 0.327329 0.210 Uiso 0.750(8) 1 calc R U P . .
O96 O 0.3086(3) 0.6010(3) 0.4566(6) 0.356(8) Uani 0.812(8) 1 d D U P . .
C270 C 0.3042(3) 0.3295(4) 0.3302(8) 0.257(8) Uani 0.750(8) 1 d . U P . .
H270 H 0.305823 0.313151 0.341467 0.309 Uiso 0.750(8) 1 calc R U P . .
C283 C 0.2785(3) 0.6545(4) 0.3701(7) 0.246(9) Uani 0.699(9) 1 d D U P . .
H28A H 0.266089 0.649548 0.349218 0.369 Uiso 0.699(9) 1 calc R U P . .
H28B H 0.272005 0.664892 0.393453 0.369 Uiso 0.699(9) 1 calc R U P . .
H28C H 0.285383 0.640802 0.384856 0.369 Uiso 0.699(9) 1 calc R U P . .
C282 C 0.2973(5) 0.6674(4) 0.3431(6) 0.300(11) Uani 0.699(9) 1 d D U P . .
H282 H 0.297034 0.684335 0.351557 0.360 Uiso 0.699(9) 1 calc R U P . .
O98 O 0.3211(4) 0.6461(6) 0.3066(8) 0.431(13) Uani 0.699(9) 1 d D U P . .
O92 O 0.31283(16) 0.43325(15) 0.4315(4) 0.214(3) Uani 0.796(7) 1 d . U P . .
C273 C 0.3017(2) 0.4211(2) 0.4662(4) 0.167(3) Uani 0.796(7) 1 d . U P . .
H27D H 0.303848 0.428989 0.496048 0.201 Uiso 0.796(7) 1 calc R U P . .
H27E H 0.307744 0.404982 0.468502 0.201 Uiso 0.796(7) 1 calc R U P . .
C272 C 0.2959(3) 0.4420(2) 0.4022(5) 0.175(4) Uani 0.796(7) 1 d . U P . .
O88 O 0.3244(3) 0.3796(2) 0.4039(7) 0.334(10) Uani 0.750(8) 1 d D U P . .
O97 O 0.3046(2) 0.6483(3) 0.2368(7) 0.277(6) Uani 0.699(9) 1 d D U P . .
O91 O 0.3038(3) 0.45279(18) 0.3660(4) 0.283(6) Uani 0.796(7) 1 d . U P . .
C280 C 0.3033(5) 0.6489(6) 0.2784(9) 0.325(13) Uani 0.699(9) 1 d D U P . .
O90 O 0.3238(3) 0.3432(3) 0.3543(7) 0.320(8) Uani 0.750(8) 1 d D U P . .
C281 C 0.3198(6) 0.6589(7) 0.3472(12) 0.385(15) Uani 0.699(9) 1 d D U P . .
H28D H 0.321619 0.648919 0.374588 0.462 Uiso 0.699(9) 1 calc R U P . .
H28E H 0.331459 0.671657 0.348120 0.462 Uiso 0.699(9) 1 calc R U P . .
C276 C 0.3283(5) 0.5969(5) 0.4341(11) 0.509(12) Uani 0.812(8) 1 d D U P . .
O94 O 0.3391(4) 0.6095(4) 0.4082(8) 0.509(12) Uani 0.812(8) 1 d D U P . .
O89 O 0.2929(3) 0.3575(3) 0.3733(6) 0.314(7) Uani 0.750(8) 1 d D U P . .
O95 O 0.3269(4) 0.5734(3) 0.4381(8) 0.392(9) Uani 0.812(8) 1 d D U P . .
C277 C 0.3070(4) 0.5603(4) 0.4406(13) 0.380(13) Uani 0.812(8) 1 d D U P . .
H27I H 0.308602 0.545386 0.457408 0.456 Uiso 0.812(8) 1 calc R U P . .
H27J H 0.298692 0.558210 0.411136 0.456 Uiso 0.812(8) 1 calc R U P . .
C271 C 0.3051(5) 0.3276(6) 0.2784(6) 0.395(18) Uani 0.750(8) 1 d . U P . .
H27F H 0.320331 0.321432 0.269152 0.593 Uiso 0.750(8) 1 calc R U P . .
H27G H 0.292790 0.317011 0.267879 0.593 Uiso 0.750(8) 1 calc R U P . .
H27H H 0.302786 0.343013 0.264794 0.593 Uiso 0.750(8) 1 calc R U P . .
C278 C 0.2983(4) 0.5815(3) 0.4704(9) 0.303(9) Uani 0.812(8) 1 d D U P . .
H278 H 0.298783 0.578837 0.504222 0.363 Uiso 0.812(8) 1 calc R U P . .
C279 C 0.2741(2) 0.5862(3) 0.4512(7) 0.277(9) Uani 0.812(8) 1 d . U P . .
H27K H 0.274482 0.600291 0.432246 0.415 Uiso 0.812(8) 1 calc R U P . .
H27L H 0.263078 0.588467 0.476509 0.415 Uiso 0.812(8) 1 calc R U P . .
H27M H 0.269099 0.572914 0.432609 0.415 Uiso 0.812(8) 1 calc R U P . .
C268 C 0.3174(4) 0.3632(5) 0.3842(11) 0.339(12) Uani 0.750(8) 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O19 2.883(5) . ?
Rb1 O3 2.966(4) . ?
Rb1 O5 2.838(4) . ?
Rb1 O13 2.962(5) . ?
Rb1 O14 3.031(5) . ?
Rb1 O15 2.903(4) . ?
Rb1 O16 3.032(4) . ?
Rb1 O17 2.958(4) . ?
Rb1 O18 3.069(5) . ?
Rb1 C64 3.685(8) . ?
Rb1 C68 3.644(7) . ?
Rb1 C72 3.687(7) . ?
Rb2 O42 2.915(5) . ?
Rb2 O26 3.013(5) . ?
Rb2 O28 2.805(4) . ?
Rb2 O36 2.920(4) . ?
Rb2 O37 3.015(4) . ?
Rb2 O38 2.920(5) . ?
Rb2 O39 3.073(5) . ?
Rb2 O40 2.961(6) . ?
Rb2 O41 3.059(6) . ?
Rb2 C143 3.697(7) . ?
Rb2 C144 3.629(8) . ?
Rb2 C147 3.724(8) . ?
Rb3 O67 2.851(8) . ?
Rb3 O69 2.997(6) . ?
Rb3 O84 3.062(12) . ?
Rb3 O82 3.002(14) . ?
Rb3 O81 3.039(9) . ?
Rb3 O100 2.953(11) . ?
Rb3 O79 3.025(12) . ?
Rb3 O78 2.940(11) . ?
Rb3 O83 2.973(13) . ?
Rb3 C262 3.71(3) . ?
Rb4 O65 2.915(10) . ?
Rb4 O63 2.703(6) . ?
Rb4 O87 3.42(3) . ?
Rb4 O74 2.846(17) . ?
Rb4 O73 3.189(17) . ?
Rb4 O72 2.894(16) . ?
Rb4 O77 2.936(16) . ?
Rb4 O76 3.065(19) . ?
Rb4 O75 2.835(16) . ?
Rb4 C248 3.50(2) . ?
Rb4 C246 3.56(3) . ?
Rb4 C247 3.45(3) . ?
Rb5 O45 3.057(5) . ?
Rb5 O46 2.913(4) . ?
Rb5 O47 3.038(4) . ?
Rb5 O48 2.983(5) . ?
Rb5 O49 3.117(5) . ?
Rb5 O50 2.901(5) . ?
Rb5 C158 3.708(7) . ?
Rb5 C161 3.655(7) . ?
Rb5 C162 3.674(8) . ?
Rb5 C166 3.648(8) . ?
Rb5 C157 3.651(7) . ?
Rb6 O8 2.759(6) . ?
Rb6 O10 2.836(6) . ?
Rb7 O25 3.130(17) . ?
Rb7 O35 2.844(15) . ?
O1 C7 1.265(7) . ?
O2 C8 1.212(6) . ?
O42 C152 1.179(10) . ?
O19 C73 1.218(10) . ?
O3 C19 1.214(6) . ?
O44 C154 1.445(8) . ?
O44 C152 1.302(10) . ?
O21 C78 1.50(2) . ?
O21 C73 1.02(4) . ?
O43 C153 1.487(9) . ?
O43 C152 1.360(8) . ?
O20 C74 1.431(9) . ?
O20 C73 1.351(10) . ?
O4 C20 1.273(6) . ?
O5 C27 1.223(6) . ?
O6 C28 1.235(6) . ?
O7 C39 1.208(6) . ?
O8 C40 1.239(7) . ?
O9 C47 1.270(6) . ?
O10 C48 1.216(6) . ?
O11 C59 1.260(6) . ?
O12 C60 1.226(6) . ?
O13 C62 1.411(9) . ?
O13 C63 1.408(9) . ?
O14 C64 1.384(9) . ?
O14 C65 1.461(9) . ?
O15 C66 1.458(9) . ?
O15 C67 1.427(8) . ?
O16 C68 1.444(9) . ?
O16 C69 1.417(8) . ?
O17 C70 1.411(7) . ?
O17 C71 1.424(8) . ?
O18 C61 1.495(8) . ?
O18 C72 1.418(9) . ?
O24 C86 1.226(7) . ?
O25 C87 1.197(7) . ?
O26 C98 1.206(7) . ?
O27 C99 1.293(7) . ?
O28 C106 1.253(7) . ?
O29 C107 1.199(7) . ?
O30 C118 1.176(9) . ?
O31 C119 1.214(8) . ?
O32 C126 1.258(9) . ?
O33 C127 1.210(8) . ?
O34 C138 1.248(7) . ?
O35 C139 1.227(7) . ?
O36 C141 1.418(9) . ?
O36 C142 1.478(8) . ?
O37 C143 1.486(8) . ?
O37 C144 1.398(9) . ?
O38 C145 1.416(9) . ?
O38 C146 1.386(10) . ?
O39 C147 1.529(11) . ?
O39 C148 1.460(11) . ?
O40 C149 1.413(10) . ?
O40 C150 1.422(14) . ?
O41 C140 1.432(11) . ?
O41 C151 1.431(10) . ?
O64 C206 1.274(15) . ?
O65 C207 1.218(13) . ?
O66 C218 1.197(12) . ?
O67 C219 1.235(11) . ?
O68 C226 1.256(8) . ?
O69 C227 1.229(8) . ?
O70 C238 1.233(7) . ?
O71 C239 1.254(7) . ?
O60 C186 1.217(7) . ?
O61 C187 1.216(6) . ?
O62 C198 1.255(9) . ?
O63 C199 1.186(10) . ?
O45 C158 1.445(8) . ?
O45 C157 1.404(8) . ?
O46 C159 1.412(8) . ?
O46 C160 1.411(8) . ?
O47 C161 1.438(9) . ?
O47 C162 1.417(8) . ?
O48 C163 1.416(9) . ?
O48 C164 1.415(9) . ?
O49 C165 1.426(8) . ?
O49 C166 1.500(11) . ?
O50 C167 1.427(8) . ?
O50 C156 1.356(8) . ?
N1 C6 1.522(7) . ?
N1 C7 1.396(7) . ?
N1 C8 1.373(7) . ?
N2 C19 1.401(7) . ?
N2 C20 1.383(7) . ?
N2 C21 1.517(6) . ?
N3 C26 1.521(7) . ?
N3 C27 1.427(7) . ?
N3 C28 1.367(7) . ?
N4 C39 1.382(7) . ?
N4 C40 1.404(7) . ?
N4 C41 1.493(7) . ?
N5 C46 1.523(7) . ?
N5 C47 1.406(7) . ?
N5 C48 1.424(7) . ?
N6 C1 1.480(7) . ?
N6 C59 1.393(7) . ?
N6 C60 1.408(7) . ?
N7 C85 1.521(7) . ?
N7 C86 1.389(8) . ?
N7 C87 1.443(8) . ?
N8 C98 1.419(8) . ?
N8 C99 1.367(8) . ?
N8 C100 1.513(7) . ?
N9 C105 1.503(7) . ?
N9 C106 1.360(7) . ?
N9 C107 1.451(8) . ?
N10 C118 1.418(10) . ?
N10 C119 1.397(9) . ?
N10 C120 1.537(8) . ?
N11 C125 1.516(8) . ?
N11 C126 1.419(10) . ?
N11 C127 1.403(9) . ?
N12 C80 1.494(7) . ?
N12 C138 1.456(8) . ?
N12 C139 1.429(7) . ?
N15 C205 1.528(12) . ?
N15 C206 1.443(14) . ?
N15 C207 1.455(14) . ?
N16 C218 1.427(13) . ?
N16 C219 1.373(13) . ?
N16 C220 1.474(11) . ?
N17 C225 1.523(8) . ?
N17 C226 1.417(9) . ?
N17 C227 1.359(9) . ?
N18 C238 1.417(8) . ?
N18 C239 1.402(7) . ?
N18 C180 1.496(6) . ?
N13 C185 1.545(6) . ?
N13 C186 1.423(8) . ?
N13 C187 1.376(7) . ?
N14 C200 1.538(8) . ?
N14 C198 1.387(10) . ?
N14 C199 1.451(11) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(8) . ?
C1 C6 1.542(8) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C155 C154 1.428(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C75 1.414(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(8) . ?
C154 H154 1.0000 . ?
C154 C153 1.461(11) . ?
C78 H78 1.0000 . ?
C78 C77 1.56(2) . ?
C78 C79 1.41(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.553(9) . ?
C153 H15D 0.9900 . ?
C153 H15E 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.555(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.578(9) . ?
C73 O22 1.41(2) . ?
C73 O23 1.433(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(8) . ?
C6 H6 1.0000 . ?
C7 C9 1.450(8) . ?
C8 C10 1.516(8) . ?
C9 C11 1.402(7) . ?
C9 C12 1.428(7) . ?
C10 C12 1.412(7) . ?
C10 C13 1.392(7) . ?
C11 H11 0.9500 . ?
C11 C14 1.391(7) . ?
C12 C15 1.408(7) . ?
C13 H13 0.9500 . ?
C13 C16 1.372(7) . ?
C14 H14 0.9500 . ?
C14 C17 1.357(7) . ?
C15 C17 1.412(7) . ?
C15 C18 1.369(7) . ?
C16 H16 0.9500 . ?
C16 C18 1.407(7) . ?
C17 C19 1.487(7) . ?
C18 C20 1.477(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.519(8) . ?
C21 C26 1.534(7) . ?
C22 H22I 0.9900 . ?
C22 H22J 0.9900 . ?
C22 C23 1.586(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(8) . ?
C24 H24U 0.9900 . ?
C24 H24V 0.9900 . ?
C24 C25 1.526(9) . ?
C25 H25U 0.9900 . ?
C25 H25V 0.9900 . ?
C25 C26 1.548(7) . ?
C26 H26 1.0000 . ?
C27 C29 1.474(8) . ?
C28 C30 1.454(8) . ?
C29 C31 1.387(7) . ?
C29 C32 1.367(7) . ?
C30 C32 1.422(7) . ?
C30 C33 1.376(8) . ?
C31 H31 0.9500 . ?
C31 C34 1.416(7) . ?
C32 C35 1.393(7) . ?
C33 H33 0.9500 . ?
C33 C36 1.403(8) . ?
C34 H34 0.9500 . ?
C34 C37 1.365(7) . ?
C35 C37 1.455(7) . ?
C35 C38 1.401(8) . ?
C36 H36 0.9500 . ?
C36 C38 1.411(8) . ?
C37 C39 1.506(8) . ?
C38 C40 1.463(8) . ?
C41 H41 1.0000 . ?
C41 C42 1.496(8) . ?
C41 C46 1.505(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.542(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.576(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.510(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.545(8) . ?
C46 H46 1.0000 . ?
C47 C49 1.429(8) . ?
C48 C50 1.460(7) . ?
C49 C51 1.384(7) . ?
C49 C52 1.421(7) . ?
C50 C52 1.434(7) . ?
C50 C53 1.388(7) . ?
C51 H51 0.9500 . ?
C51 C54 1.423(8) . ?
C52 C55 1.428(7) . ?
C53 H53 0.9500 . ?
C53 C56 1.406(7) . ?
C54 H54 0.9500 . ?
C54 C57 1.356(8) . ?
C55 C57 1.415(7) . ?
C55 C58 1.423(7) . ?
C56 H56 0.9500 . ?
C56 C58 1.428(7) . ?
C57 C59 1.461(7) . ?
C58 C60 1.438(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.499(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.518(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.510(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.458(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.507(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.518(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C80 H80 1.0000 . ?
C80 C81 1.512(8) . ?
C80 C85 1.553(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.552(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.516(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.547(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.493(8) . ?
C85 H85 1.0000 . ?
C86 C88 1.457(8) . ?
C87 C89 1.452(9) . ?
C88 C90 1.390(8) . ?
C88 C91 1.409(8) . ?
C89 C91 1.430(9) . ?
C89 C92 1.372(8) . ?
C90 H90 0.9500 . ?
C90 C93 1.371(7) . ?
C91 C94 1.435(8) . ?
C92 H92 0.9500 . ?
C92 C95 1.380(9) . ?
C93 H93 0.9500 . ?
C93 C96 1.385(8) . ?
C94 C96 1.383(8) . ?
C94 C97 1.447(8) . ?
C95 H95 0.9500 . ?
C95 C97 1.372(9) . ?
C96 C98 1.503(9) . ?
C97 C99 1.440(9) . ?
C100 H100 1.0000 . ?
C100 C101 1.517(7) . ?
C100 C105 1.514(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.545(8) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.487(10) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.543(9) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.552(8) . ?
C105 H105 1.0000 . ?
C106 C108 1.491(8) . ?
C107 C109 1.480(9) . ?
C108 C110 1.387(8) . ?
C108 C111 1.407(8) . ?
C109 C111 1.407(8) . ?
C109 C112 1.341(8) . ?
C110 H110 0.9500 . ?
C110 C113 1.359(8) . ?
C111 C114 1.460(8) . ?
C112 H112 0.9500 . ?
C112 C115 1.396(8) . ?
C113 H113 0.9500 . ?
C113 C116 1.427(9) . ?
C114 C116 1.380(8) . ?
C114 C117 1.411(8) . ?
C115 H115 0.9500 . ?
C115 C117 1.359(8) . ?
C116 C118 1.491(10) . ?
C117 C119 1.471(9) . ?
C120 H120 1.0000 . ?
C120 C121 1.514(10) . ?
C120 C125 1.456(10) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.594(11) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C123 1.520(14) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C123 C124 1.531(11) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C124 C125 1.556(9) . ?
C125 H125 1.0000 . ?
C126 C128 1.488(10) . ?
C127 C129 1.490(9) . ?
C128 C130 1.380(9) . ?
C128 C131 1.403(9) . ?
C129 C131 1.384(8) . ?
C129 C132 1.388(9) . ?
C130 H130 0.9500 . ?
C130 C133 1.385(9) . ?
C131 C134 1.443(8) . ?
C132 H132 0.9500 . ?
C132 C135 1.395(8) . ?
C133 H133 0.9500 . ?
C133 C136 1.412(8) . ?
C134 C136 1.403(8) . ?
C134 C137 1.426(8) . ?
C135 H135 0.9500 . ?
C135 C137 1.415(8) . ?
C136 C138 1.399(8) . ?
C137 C139 1.434(8) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C141 1.516(12) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C142 C143 1.413(10) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C144 C145 1.520(12) . ?
C145 H14K 0.9900 . ?
C145 H14L 0.9900 . ?
C146 H14M 0.9900 . ?
C146 H14N 0.9900 . ?
C146 C147 1.434(12) . ?
C147 H14O 0.9900 . ?
C147 H14P 0.9900 . ?
C148 H14Q 0.9900 . ?
C148 H14R 0.9900 . ?
C148 C149 1.485(13) . ?
C149 H14S 0.9900 . ?
C149 H14T 0.9900 . ?
C150 H15F 0.9900 . ?
C150 H15G 0.9900 . ?
C150 C151 1.497(16) . ?
C151 H15H 0.9900 . ?
C151 H15I 0.9900 . ?
C200 H200 1.0000 . ?
C200 C201 1.488(11) . ?
C200 C205 1.626(13) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.522(11) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.553(17) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.475(15) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C204 C205 1.505(12) . ?
C205 H205 1.0000 . ?
C206 C208 1.430(15) . ?
C207 C209 1.454(16) . ?
C208 C210 1.351(15) . ?
C208 C211 1.374(14) . ?
C209 C211 1.407(13) . ?
C209 C212 1.401(14) . ?
C210 H210 0.9500 . ?
C210 C213 1.435(15) . ?
C211 C214 1.387(13) . ?
C212 H212 0.9500 . ?
C212 C215 1.383(14) . ?
C213 H213 0.9500 . ?
C213 C216 1.337(14) . ?
C214 C216 1.443(14) . ?
C214 C217 1.413(14) . ?
C215 H215 0.9500 . ?
C215 C217 1.348(14) . ?
C216 C218 1.511(14) . ?
C217 C219 1.523(16) . ?
C220 H220 1.0000 . ?
C220 C221 1.561(10) . ?
C220 C225 1.469(12) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C221 C222 1.543(17) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C222 C223 1.585(18) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C223 C224 1.551(13) . ?
C224 H22G 0.9900 . ?
C224 H22H 0.9900 . ?
C224 C225 1.582(13) . ?
C225 H225 1.0000 . ?
C226 C228 1.410(9) . ?
C227 C229 1.455(9) . ?
C228 C230 1.373(8) . ?
C228 C231 1.408(8) . ?
C229 C231 1.397(8) . ?
C229 C232 1.380(8) . ?
C230 H230 0.9500 . ?
C230 C233 1.445(8) . ?
C231 C234 1.431(8) . ?
C232 H232 0.9500 . ?
C232 C235 1.450(8) . ?
C233 H233 0.9500 . ?
C233 C236 1.412(8) . ?
C234 C236 1.382(8) . ?
C234 C237 1.402(8) . ?
C235 H235 0.9500 . ?
C235 C237 1.378(8) . ?
C236 C238 1.489(8) . ?
C237 C239 1.471(8) . ?
C180 H180 1.0000 . ?
C180 C181 1.552(7) . ?
C180 C185 1.473(8) . ?
C181 H18A 0.9900 . ?
C181 H18B 0.9900 . ?
C181 C182 1.541(7) . ?
C182 H18C 0.9900 . ?
C182 H18D 0.9900 . ?
C182 C183 1.547(9) . ?
C183 H18E 0.9900 . ?
C183 H18F 0.9900 . ?
C183 C184 1.532(8) . ?
C184 H18G 0.9900 . ?
C184 H18H 0.9900 . ?
C184 C185 1.542(7) . ?
C185 H185 1.0000 . ?
C186 C188 1.452(8) . ?
C187 C189 1.509(8) . ?
C188 C190 1.435(8) . ?
C188 C191 1.359(8) . ?
C189 C191 1.439(8) . ?
C189 C192 1.364(8) . ?
C190 H190 0.9500 . ?
C190 C193 1.410(8) . ?
C191 C194 1.436(8) . ?
C192 H192 0.9500 . ?
C192 C195 1.366(8) . ?
C193 H193 0.9500 . ?
C193 C196 1.361(9) . ?
C194 C196 1.453(9) . ?
C194 C197 1.384(9) . ?
C195 H195 0.9500 . ?
C195 C197 1.382(9) . ?
C196 C198 1.466(9) . ?
C197 C199 1.520(10) . ?
C158 H15J 0.9900 . ?
C158 H15K 0.9900 . ?
C158 C159 1.441(10) . ?
C159 H15L 0.9900 . ?
C159 H15M 0.9900 . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C160 C161 1.590(11) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C162 C163 1.404(11) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
C164 C165 1.452(12) . ?
C165 H16K 0.9900 . ?
C165 H16L 0.9900 . ?
C166 H16M 0.9900 . ?
C166 H16N 0.9900 . ?
C166 C167 1.580(12) . ?
C167 H16O 0.9900 . ?
C167 H16P 0.9900 . ?
C156 H15N 0.9900 . ?
C156 H15O 0.9900 . ?
C156 C157 1.462(11) . ?
C157 H15P 0.9900 . ?
C157 H15Q 0.9900 . ?
C175 H17A 0.9800 . ?
C175 H17B 0.9800 . ?
C175 H17C 0.9800 . ?
C175 C174 1.47(2) . ?
C174 H174 1.0000 . ?
C174 C173 1.41(2) . ?
C174 O56 1.489(18) . ?
C173 H17D 0.9900 . ?
C173 H17E 0.9900 . ?
C173 O55 1.423(16) . ?
C172 O54 1.176(18) . ?
C172 O56 1.443(17) . ?
C172 O55 1.390(18) . ?
C171 H17F 0.9800 . ?
C171 H17G 0.9800 . ?
C171 H17H 0.9800 . ?
C171 C170 1.371(19) . ?
C170 H170 1.0000 . ?
C170 C169 1.62(2) . ?
C170 O53 1.414(15) . ?
C169 H16Q 0.9900 . ?
C169 H16R 0.9900 . ?
C169 O52 1.501(15) . ?
C168 O51 1.157(17) . ?
C168 O53 1.341(17) . ?
C168 O52 1.339(17) . ?
C179 H17I 0.9800 . ?
C179 H17J 0.9800 . ?
C179 H17K 0.9800 . ?
C179 C178 1.453(15) . ?
C178 H178 1.0000 . ?
C178 C177 1.594(15) . ?
C178 O59 1.444(15) . ?
C177 H17L 0.9900 . ?
C177 H17M 0.9900 . ?
C177 O58 1.502(15) . ?
C176 O57 1.255(19) . ?
C176 O59 1.39(2) . ?
C176 O58 1.22(2) . ?
O84 C264 1.292(18) . ?
O86 C266 1.570(17) . ?
O86 C264 1.269(17) . ?
O85 C265 1.65(2) . ?
O85 C264 1.382(17) . ?
O82 C261 1.385(17) . ?
O82 C262 1.394(17) . ?
O81 C260 1.388(15) . ?
O81 C259 1.479(16) . ?
O100 C257 1.420(16) . ?
O100 C258 1.407(16) . ?
O79 C255 1.440(17) . ?
O79 C256 1.388(18) . ?
O78 C253 1.384(17) . ?
O78 C254 1.361(16) . ?
O83 C252 1.382(17) . ?
O83 C263 1.348(18) . ?
C266 H266 1.0000 . ?
C266 C265 1.54(2) . ?
C266 C267 1.49(2) . ?
C265 H26A 0.9900 . ?
C265 H26B 0.9900 . ?
C260 H26C 0.9900 . ?
C260 H26D 0.9900 . ?
C260 C261 1.42(2) . ?
C253 H25A 0.9900 . ?
C253 H25B 0.9900 . ?
C253 C252 1.50(2) . ?
C261 H26E 0.9900 . ?
C261 H26F 0.9900 . ?
C255 H25C 0.9900 . ?
C255 H25D 0.9900 . ?
C255 C254 1.51(2) . ?
C256 H25E 0.9900 . ?
C256 H25F 0.9900 . ?
C256 C257 1.54(2) . ?
C257 H25G 0.9900 . ?
C257 H25H 0.9900 . ?
C254 H25I 0.9900 . ?
C254 H25J 0.9900 . ?
C262 H26G 0.9900 . ?
C262 H26H 0.9900 . ?
C262 C263 1.49(2) . ?
C259 H25K 0.9900 . ?
C259 H25L 0.9900 . ?
C259 C258 1.52(2) . ?
C258 H25M 0.9900 . ?
C258 H25N 0.9900 . ?
O74 C245 1.371(17) . ?
O74 C246 1.348(17) . ?
O73 C244 1.40(2) . ?
O73 C243 1.370(19) . ?
O72 C242 1.393(17) . ?
O72 C241 1.372(18) . ?
O77 C240 1.337(18) . ?
O77 C251 1.389(18) . ?
O76 C249 1.327(16) . ?
O76 C250 1.365(18) . ?
O75 C248 1.337(14) . ?
O75 C247 1.351(17) . ?
C244 H24A 0.9900 . ?
C244 H24B 0.9900 . ?
C244 C245 1.53(2) . ?
C245 H24C 0.9900 . ?
C245 H24D 0.9900 . ?
C248 H24E 0.9900 . ?
C248 H24F 0.9900 . ?
C248 C249 1.42(2) . ?
C249 H24G 0.9900 . ?
C249 H24H 0.9900 . ?
C242 H24I 0.9900 . ?
C242 H24J 0.9900 . ?
C242 C243 1.49(2) . ?
C243 H24K 0.9900 . ?
C243 H24L 0.9900 . ?
C241 H24M 0.9900 . ?
C241 H24N 0.9900 . ?
C241 C240 1.48(2) . ?
C246 H24O 0.9900 . ?
C246 H24P 0.9900 . ?
C246 C247 1.50(2) . ?
C240 H24Q 0.9900 . ?
C240 H24R 0.9900 . ?
C247 H24S 0.9900 . ?
C247 H24T 0.9900 . ?
C250 H25O 0.9900 . ?
C250 H25P 0.9900 . ?
C250 C251 1.54(2) . ?
C251 H25Q 0.9900 . ?
C251 H25R 0.9900 . ?
O22 C77 1.45(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O23 C75 1.513(15) . ?
C75 H75 1.0000 . ?
C267 H26I 0.9800 . ?
C267 H26J 0.9800 . ?
C267 H26K 0.9800 . ?
C252 H25S 0.9900 . ?
C252 H25T 0.9900 . ?
C263 H26L 0.9900 . ?
C263 H26M 0.9900 . ?
O93 C274 1.420(12) . ?
O93 C272 1.260(14) . ?
C274 H274 1.0000 . ?
C274 C275 1.398(12) . ?
C274 C273 1.571(13) . ?
O99 C282 1.430(17) . ?
O99 C280 1.33(2) . ?
C275 H27A 0.9800 . ?
C275 H27B 0.9800 . ?
C275 H27C 0.9800 . ?
C269 H26N 0.9900 . ?
C269 H26O 0.9900 . ?
C269 C270 1.32(2) . ?
C269 O89 1.40(2) . ?
O96 C276 1.33(2) . ?
O96 C278 1.327(17) . ?
C270 H270 1.0000 . ?
C270 O90 1.55(2) . ?
C270 C271 1.52(3) . ?
C283 H28A 0.9800 . ?
C283 H28B 0.9800 . ?
C283 H28C 0.9800 . ?
C283 C282 1.53(2) . ?
C282 H282 1.0000 . ?
C282 C281 1.38(3) . ?
O98 C280 1.33(2) . ?
O98 C281 1.40(2) . ?
O92 C273 1.388(12) . ?
O92 C272 1.389(14) . ?
C273 H27D 0.9900 . ?
C273 H27E 0.9900 . ?
C272 O91 1.306(15) . ?
O88 C268 1.17(2) . ?
O97 C280 1.22(2) . ?
O90 C268 1.49(2) . ?
C281 H28D 0.9900 . ?
C281 H28E 0.9900 . ?
C276 O94 1.22(2) . ?
C276 O95 1.35(2) . ?
O89 C268 1.48(2) . ?
O95 C277 1.370(19) . ?
C277 H27I 0.9900 . ?
C277 H27J 0.9900 . ?
C277 C278 1.58(3) . ?
C271 H27F 0.9800 . ?
C271 H27G 0.9800 . ?
C271 H27H 0.9800 . ?
C278 H278 1.0000 . ?
C278 C279 1.52(3) . ?
C279 H27K 0.9800 . ?
C279 H27L 0.9800 . ?
C279 H27M 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 Rb1 O3 71.37(11) . . ?
O19 Rb1 O13 84.51(12) . . ?
O19 Rb1 O14 127.94(12) . . ?
O19 Rb1 O15 146.41(14) . . ?
O19 Rb1 O16 127.88(12) . . ?
O19 Rb1 O17 83.24(12) . . ?
O19 Rb1 O18 71.79(13) . . ?
O19 Rb1 C64 107.36(15) . . ?
O19 Rb1 C68 130.34(17) . . ?
O19 Rb1 C72 61.37(16) . . ?
O3 Rb1 O14 73.70(12) . . ?
O3 Rb1 O16 125.60(12) . . ?
O3 Rb1 O18 129.67(12) . . ?
O3 Rb1 C64 65.16(16) . . ?
O3 Rb1 C68 103.32(16) . . ?
O3 Rb1 C72 130.87(15) . . ?
O5 Rb1 O19 69.12(12) . . ?
O5 Rb1 O3 72.78(10) . . ?
O5 Rb1 O13 150.52(11) . . ?
O5 Rb1 O14 132.65(14) . . ?
O5 Rb1 O15 85.31(13) . . ?
O5 Rb1 O16 71.28(12) . . ?
O5 Rb1 O17 78.53(11) . . ?
O5 Rb1 O18 122.37(13) . . ?
O5 Rb1 C64 135.97(18) . . ?
O5 Rb1 C68 62.54(16) . . ?
O5 Rb1 C72 100.70(15) . . ?
O13 Rb1 O3 86.79(11) . . ?
O13 Rb1 O14 56.03(16) . . ?
O13 Rb1 O16 137.94(12) . . ?
O13 Rb1 O18 56.64(15) . . ?
O13 Rb1 C64 40.0(2) . . ?
O13 Rb1 C68 145.15(17) . . ?
O13 Rb1 C72 76.55(17) . . ?
O14 Rb1 O16 103.77(13) . . ?
O14 Rb1 O18 104.74(16) . . ?
O14 Rb1 C64 21.02(14) . . ?
O14 Rb1 C68 94.42(18) . . ?
O14 Rb1 C72 126.56(18) . . ?
O15 Rb1 O3 80.68(12) . . ?
O15 Rb1 O13 112.66(15) . . ?
O15 Rb1 O14 56.92(15) . . ?
O15 Rb1 O16 57.09(13) . . ?
O15 Rb1 O17 113.48(13) . . ?
O15 Rb1 O18 141.80(14) . . ?
O15 Rb1 C64 75.88(19) . . ?
O15 Rb1 C68 39.53(17) . . ?
O15 Rb1 C72 148.36(17) . . ?
O16 Rb1 O18 104.01(14) . . ?
O16 Rb1 C64 124.65(16) . . ?
O16 Rb1 C68 22.69(15) . . ?
O16 Rb1 C72 95.14(16) . . ?
O17 Rb1 O3 146.85(12) . . ?
O17 Rb1 O13 112.17(14) . . ?
O17 Rb1 O14 139.39(13) . . ?
O17 Rb1 O16 56.57(13) . . ?
O17 Rb1 O18 56.13(14) . . ?
O17 Rb1 C64 145.49(19) . . ?
O17 Rb1 C68 76.99(17) . . ?
O17 Rb1 C72 39.99(15) . . ?
O18 Rb1 C64 95.2(2) . . ?
O18 Rb1 C68 126.66(17) . . ?
O18 Rb1 C72 21.86(15) . . ?
C64 Rb1 C72 116.2(2) . . ?
C68 Rb1 C64 114.7(2) . . ?
C68 Rb1 C72 116.71(19) . . ?
O42 Rb2 O26 69.83(13) . . ?
O42 Rb2 O36 84.72(14) . . ?
O42 Rb2 O37 129.80(13) . . ?
O42 Rb2 O38 145.56(16) . . ?
O42 Rb2 O39 127.49(15) . . ?
O42 Rb2 O40 84.58(16) . . ?
O42 Rb2 O41 72.63(16) . . ?
O42 Rb2 C143 107.96(15) . . ?
O42 Rb2 C144 129.33(19) . . ?
O42 Rb2 C147 129.26(17) . . ?
O26 Rb2 O37 77.62(13) . . ?
O26 Rb2 O39 123.15(16) . . ?
O26 Rb2 O41 131.75(16) . . ?
O26 Rb2 C143 70.52(15) . . ?
O26 Rb2 C144 63.72(18) . . ?
O26 Rb2 C147 100.2(2) . . ?
O28 Rb2 O42 70.92(13) . . ?
O28 Rb2 O26 70.81(12) . . ?
O28 Rb2 O36 153.38(14) . . ?
O28 Rb2 O37 131.62(14) . . ?
O28 Rb2 O38 82.77(13) . . ?
O28 Rb2 O39 68.47(14) . . ?
O28 Rb2 O40 77.21(14) . . ?
O28 Rb2 O41 122.67(15) . . ?
O28 Rb2 C143 138.75(16) . . ?
O28 Rb2 C144 109.73(17) . . ?
O28 Rb2 C147 59.22(17) . . ?
O36 Rb2 O26 91.17(12) . . ?
O36 Rb2 O37 58.37(16) . . ?
O36 Rb2 O38 114.42(16) . . ?
O36 Rb2 O39 137.69(15) . . ?
O36 Rb2 O40 111.82(17) . . ?
O36 Rb2 O41 55.95(18) . . ?
O36 Rb2 C143 39.77(17) . . ?
O36 Rb2 C144 77.30(19) . . ?
O36 Rb2 C147 146.02(18) . . ?
O37 Rb2 O39 102.14(16) . . ?
O37 Rb2 O41 105.71(18) . . ?
O37 Rb2 C143 22.81(15) . . ?
O37 Rb2 C144 21.89(15) . . ?
O37 Rb2 C147 92.76(19) . . ?
O38 Rb2 O26 80.94(15) . . ?
O38 Rb2 O37 56.34(15) . . ?
O38 Rb2 O39 56.32(19) . . ?
O38 Rb2 O40 111.38(18) . . ?
O38 Rb2 O41 141.75(17) . . ?
O38 Rb2 C143 77.54(17) . . ?
O38 Rb2 C144 41.02(19) . . ?
O38 Rb2 C147 38.3(2) . . ?
O39 Rb2 C143 124.49(17) . . ?
O39 Rb2 C144 95.3(2) . . ?
O39 Rb2 C147 23.6(2) . . ?
O40 Rb2 O26 143.99(12) . . ?
O40 Rb2 O37 137.84(15) . . ?
O40 Rb2 O39 55.2(2) . . ?
O40 Rb2 O41 56.59(19) . . ?
O40 Rb2 C143 143.85(17) . . ?
O40 Rb2 C144 146.1(2) . . ?
O40 Rb2 C147 76.4(2) . . ?
O41 Rb2 O39 103.5(2) . . ?
O41 Rb2 C143 94.04(19) . . ?
O41 Rb2 C144 127.6(2) . . ?
O41 Rb2 C147 127.1(2) . . ?
C143 Rb2 C147 115.1(2) . . ?
C144 Rb2 C143 37.83(19) . . ?
C144 Rb2 C147 79.3(2) . . ?
O67 Rb3 O69 71.80(19) . . ?
O67 Rb3 O84 63.4(3) . . ?
O67 Rb3 O82 77.0(4) . . ?
O67 Rb3 O81 70.5(3) . . ?
O67 Rb3 O100 85.8(4) . . ?
O67 Rb3 O79 129.4(4) . . ?
O67 Rb3 O78 148.9(3) . . ?
O67 Rb3 O83 120.1(5) . . ?
O67 Rb3 C262 94.5(5) . . ?
O69 Rb3 O84 70.2(3) . . ?
O69 Rb3 O82 143.7(4) . . ?
O69 Rb3 O81 128.5(3) . . ?
O69 Rb3 O79 73.2(3) . . ?
O69 Rb3 C262 147.7(6) . . ?
O84 Rb3 C262 77.5(6) . . ?
O82 Rb3 O84 79.7(4) . . ?
O82 Rb3 O81 52.5(5) . . ?
O82 Rb3 O79 142.9(4) . . ?
O82 Rb3 C262 20.7(4) . . ?
O81 Rb3 O84 119.2(4) . . ?
O81 Rb3 C262 68.8(5) . . ?
O100 Rb3 O69 83.6(3) . . ?
O100 Rb3 O84 144.2(4) . . ?
O100 Rb3 O82 112.4(5) . . ?
O100 Rb3 O81 60.1(5) . . ?
O100 Rb3 O79 55.0(6) . . ?
O100 Rb3 O83 141.6(5) . . ?
O100 Rb3 C262 125.5(6) . . ?
O79 Rb3 O84 132.7(4) . . ?
O79 Rb3 O81 106.8(5) . . ?
O79 Rb3 C262 132.9(6) . . ?
O78 Rb3 O69 87.9(4) . . ?
O78 Rb3 O84 87.9(4) . . ?
O78 Rb3 O82 111.1(6) . . ?
O78 Rb3 O81 139.0(4) . . ?
O78 Rb3 O100 115.8(6) . . ?
O78 Rb3 O79 61.7(6) . . ?
O78 Rb3 O83 56.3(7) . . ?
O78 Rb3 C262 90.4(6) . . ?
O83 Rb3 O69 129.3(4) . . ?
O83 Rb3 O84 73.5(5) . . ?
O83 Rb3 O82 55.1(6) . . ?
O83 Rb3 O81 99.8(5) . . ?
O83 Rb3 O79 110.3(7) . . ?
O83 Rb3 C262 34.5(6) . . ?
O65 Rb4 O87 65.6(4) . . ?
O65 Rb4 O73 72.6(4) . . ?
O65 Rb4 O77 121.5(5) . . ?
O65 Rb4 O76 143.3(3) . . ?
O65 Rb4 C248 132.4(4) . . ?
O65 Rb4 C246 104.8(4) . . ?
O65 Rb4 C247 109.7(5) . . ?
O63 Rb4 O65 71.2(2) . . ?
O63 Rb4 O87 62.1(3) . . ?
O63 Rb4 O74 93.3(4) . . ?
O63 Rb4 O73 131.4(5) . . ?
O63 Rb4 O72 143.2(4) . . ?
O63 Rb4 O77 114.6(4) . . ?
O63 Rb4 O76 77.4(3) . . ?
O63 Rb4 O75 75.4(3) . . ?
O63 Rb4 C248 64.4(3) . . ?
O63 Rb4 C246 88.7(4) . . ?
O63 Rb4 C247 68.7(4) . . ?
O87 Rb4 C248 105.2(4) . . ?
O87 Rb4 C246 150.8(5) . . ?
O87 Rb4 C247 129.3(5) . . ?
O74 Rb4 O65 87.2(5) . . ?
O74 Rb4 O87 147.5(6) . . ?
O74 Rb4 O73 53.6(6) . . ?
O74 Rb4 O72 110.2(6) . . ?
O74 Rb4 O77 144.4(6) . . ?
O74 Rb4 O76 113.4(6) . . ?
O74 Rb4 C248 79.5(5) . . ?
O74 Rb4 C246 20.7(4) . . ?
O74 Rb4 C247 42.2(5) . . ?
O73 Rb4 O87 126.5(5) . . ?
O73 Rb4 C248 127.7(5) . . ?
O73 Rb4 C246 70.5(6) . . ?
O73 Rb4 C247 94.9(6) . . ?
O72 Rb4 O65 81.8(4) . . ?
O72 Rb4 O87 84.3(5) . . ?
O72 Rb4 O73 57.4(6) . . ?
O72 Rb4 O77 59.7(6) . . ?
O72 Rb4 O76 115.5(5) . . ?
O72 Rb4 C248 145.5(5) . . ?
O72 Rb4 C246 122.8(5) . . ?
O72 Rb4 C247 146.3(5) . . ?
O77 Rb4 O87 68.1(5) . . ?
O77 Rb4 O73 111.6(7) . . ?
O77 Rb4 O76 56.9(6) . . ?
O77 Rb4 C248 92.7(6) . . ?
O77 Rb4 C246 132.5(6) . . ?
O77 Rb4 C247 127.1(6) . . ?
O76 Rb4 O87 83.3(5) . . ?
O76 Rb4 O73 144.1(4) . . ?
O76 Rb4 C248 36.7(5) . . ?
O76 Rb4 C246 92.7(5) . . ?
O76 Rb4 C247 74.6(5) . . ?
O75 Rb4 O65 130.7(4) . . ?
O75 Rb4 O87 125.6(4) . . ?
O75 Rb4 O74 59.6(5) . . ?
O75 Rb4 O73 106.6(5) . . ?
O75 Rb4 O72 140.8(4) . . ?
O75 Rb4 O77 104.9(6) . . ?
O75 Rb4 O76 54.2(5) . . ?
O75 Rb4 C248 21.2(3) . . ?
O75 Rb4 C246 39.1(5) . . ?
O75 Rb4 C247 22.2(4) . . ?
C248 Rb4 C246 59.6(4) . . ?
C247 Rb4 C248 38.3(4) . . ?
C247 Rb4 C246 24.7(4) . . ?
O45 Rb5 O49 104.47(14) . . ?
O45 Rb5 C158 22.09(15) . . ?
O45 Rb5 C161 96.92(16) . . ?
O45 Rb5 C162 127.33(15) . . ?
O45 Rb5 C166 96.01(19) . . ?
O45 Rb5 C157 21.96(15) . . ?
O46 Rb5 O45 56.95(13) . . ?
O46 Rb5 O47 57.22(13) . . ?
O46 Rb5 O48 112.44(15) . . ?
O46 Rb5 O49 139.85(16) . . ?
O46 Rb5 C158 39.85(16) . . ?
O46 Rb5 C161 41.14(15) . . ?
O46 Rb5 C162 77.45(16) . . ?
O46 Rb5 C166 148.9(2) . . ?
O46 Rb5 C157 77.15(16) . . ?
O47 Rb5 O45 105.68(13) . . ?
O47 Rb5 O49 103.93(15) . . ?
O47 Rb5 C158 95.60(16) . . ?
O47 Rb5 C161 22.47(16) . . ?
O47 Rb5 C162 21.84(14) . . ?
O47 Rb5 C166 127.9(2) . . ?
O47 Rb5 C157 127.49(17) . . ?
O48 Rb5 O45 138.17(15) . . ?
O48 Rb5 O47 55.97(14) . . ?
O48 Rb5 O49 55.06(15) . . ?
O48 Rb5 C158 145.08(17) . . ?
O48 Rb5 C161 76.33(17) . . ?
O48 Rb5 C162 39.41(17) . . ?
O48 Rb5 C166 76.3(2) . . ?
O48 Rb5 C157 143.84(19) . . ?
O49 Rb5 C158 126.43(17) . . ?
O49 Rb5 C161 126.40(18) . . ?
O49 Rb5 C162 93.49(19) . . ?
O49 Rb5 C166 24.0(2) . . ?
O49 Rb5 C157 94.37(17) . . ?
O50 Rb5 O45 56.21(14) . . ?
O50 Rb5 O46 112.75(15) . . ?
O50 Rb5 O47 140.31(16) . . ?
O50 Rb5 O48 111.24(16) . . ?
O50 Rb5 O49 56.76(15) . . ?
O50 Rb5 C158 76.48(17) . . ?
O50 Rb5 C161 148.31(18) . . ?
O50 Rb5 C162 145.4(2) . . ?
O50 Rb5 C166 40.60(19) . . ?
O50 Rb5 C157 39.12(16) . . ?
C161 Rb5 C158 80.94(18) . . ?
C161 Rb5 C162 37.65(18) . . ?
C162 Rb5 C158 116.83(18) . . ?
C166 Rb5 C158 117.0(2) . . ?
C166 Rb5 C161 150.4(2) . . ?
C166 Rb5 C162 115.7(2) . . ?
C166 Rb5 C157 79.6(2) . . ?
C157 Rb5 C158 38.12(18) . . ?
C157 Rb5 C161 118.05(18) . . ?
C157 Rb5 C162 148.84(19) . . ?
O8 Rb6 O10 67.61(14) . . ?
O35 Rb7 O25 64.4(3) . . ?
C152 O42 Rb2 165.6(5) . . ?
C73 O19 Rb1 168.8(6) . . ?
C19 O3 Rb1 137.1(3) . . ?
C152 O44 C154 111.8(6) . . ?
C73 O21 C78 121(3) . . ?
C152 O43 C153 106.5(7) . . ?
C73 O20 C74 109.7(8) . . ?
C27 O5 Rb1 139.8(3) . . ?
C40 O8 Rb6 149.3(4) . . ?
C48 O10 Rb6 166.6(4) . . ?
C62 O13 Rb1 120.9(4) . . ?
C63 O13 Rb1 120.2(5) . . ?
C63 O13 C62 113.4(6) . . ?
C64 O14 Rb1 107.2(4) . . ?
C64 O14 C65 109.3(7) . . ?
C65 O14 Rb1 105.3(4) . . ?
C66 O15 Rb1 121.0(5) . . ?
C67 O15 Rb1 120.8(4) . . ?
C67 O15 C66 109.4(6) . . ?
C68 O16 Rb1 103.2(4) . . ?
C69 O16 Rb1 106.7(4) . . ?
C69 O16 C68 111.2(6) . . ?
C70 O17 Rb1 119.1(4) . . ?
C70 O17 C71 112.0(5) . . ?
C71 O17 Rb1 120.2(4) . . ?
C61 O18 Rb1 104.0(4) . . ?
C72 O18 Rb1 104.4(4) . . ?
C72 O18 C61 111.1(6) . . ?
C87 O25 Rb7 144.5(5) . . ?
C98 O26 Rb2 146.1(4) . . ?
C106 O28 Rb2 133.3(3) . . ?
C139 O35 Rb7 164.1(5) . . ?
C141 O36 Rb2 122.4(5) . . ?
C141 O36 C142 113.5(6) . . ?
C142 O36 Rb2 118.3(4) . . ?
C143 O37 Rb2 105.3(4) . . ?
C144 O37 Rb2 104.6(4) . . ?
C144 O37 C143 110.9(7) . . ?
C145 O38 Rb2 120.7(4) . . ?
C146 O38 Rb2 122.0(5) . . ?
C146 O38 C145 111.6(6) . . ?
C147 O39 Rb2 102.8(4) . . ?
C148 O39 Rb2 107.9(5) . . ?
C148 O39 C147 113.4(7) . . ?
C149 O40 Rb2 123.4(6) . . ?
C149 O40 C150 111.6(9) . . ?
C150 O40 Rb2 117.5(6) . . ?
C140 O41 Rb2 107.0(5) . . ?
C151 O41 Rb2 106.9(5) . . ?
C151 O41 C140 108.2(8) . . ?
C207 O65 Rb4 149.4(7) . . ?
C219 O67 Rb3 143.6(6) . . ?
C227 O69 Rb3 139.0(5) . . ?
C199 O63 Rb4 145.1(6) . . ?
C158 O45 Rb5 105.2(4) . . ?
C157 O45 Rb5 103.5(4) . . ?
C157 O45 C158 115.1(6) . . ?
C159 O46 Rb5 119.0(4) . . ?
C160 O46 Rb5 120.7(4) . . ?
C160 O46 C159 113.2(6) . . ?
C161 O47 Rb5 103.7(4) . . ?
C162 O47 Rb5 105.3(4) . . ?
C162 O47 C161 111.9(6) . . ?
C163 O48 Rb5 116.2(4) . . ?
C164 O48 Rb5 119.6(5) . . ?
C164 O48 C163 118.7(8) . . ?
C165 O49 Rb5 105.7(5) . . ?
C165 O49 C166 109.2(7) . . ?
C166 O49 Rb5 98.3(5) . . ?
C167 O50 Rb5 122.5(4) . . ?
C156 O50 Rb5 120.4(4) . . ?
C156 O50 C167 110.2(6) . . ?
C7 N1 C6 116.8(5) . . ?
C8 N1 C6 118.7(4) . . ?
C8 N1 C7 124.0(5) . . ?
C19 N2 C21 121.5(4) . . ?
C20 N2 C19 122.4(4) . . ?
C20 N2 C21 116.0(5) . . ?
C27 N3 C26 114.5(5) . . ?
C28 N3 C26 122.3(4) . . ?
C28 N3 C27 123.0(5) . . ?
C39 N4 C40 123.1(5) . . ?
C39 N4 C41 118.6(5) . . ?
C40 N4 C41 117.8(5) . . ?
C47 N5 C46 116.9(5) . . ?
C47 N5 C48 124.6(5) . . ?
C48 N5 C46 118.3(5) . . ?
C59 N6 C1 119.8(5) . . ?
C59 N6 C60 122.9(5) . . ?
C60 N6 C1 117.2(5) . . ?
C86 N7 C85 117.0(5) . . ?
C86 N7 C87 124.7(5) . . ?
C87 N7 C85 118.2(6) . . ?
C98 N8 C100 117.5(5) . . ?
C99 N8 C98 123.8(5) . . ?
C99 N8 C100 118.5(5) . . ?
C106 N9 C105 116.6(5) . . ?
C106 N9 C107 123.4(5) . . ?
C107 N9 C105 119.6(5) . . ?
C118 N10 C120 117.3(7) . . ?
C119 N10 C118 124.9(6) . . ?
C119 N10 C120 117.8(7) . . ?
C126 N11 C125 116.5(7) . . ?
C127 N11 C125 118.5(6) . . ?
C127 N11 C126 124.3(6) . . ?
C138 N12 C80 121.0(5) . . ?
C139 N12 C80 117.3(5) . . ?
C139 N12 C138 121.5(5) . . ?
C206 N15 C205 121.4(11) . . ?
C206 N15 C207 121.6(11) . . ?
C207 N15 C205 116.0(12) . . ?
C218 N16 C220 117.3(10) . . ?
C219 N16 C218 123.5(10) . . ?
C219 N16 C220 119.0(8) . . ?
C226 N17 C225 115.9(6) . . ?
C227 N17 C225 121.2(7) . . ?
C227 N17 C226 122.7(6) . . ?
C238 N18 C180 119.7(5) . . ?
C239 N18 C238 122.6(5) . . ?
C239 N18 C180 117.6(5) . . ?
C186 N13 C185 114.7(5) . . ?
C187 N13 C185 118.2(5) . . ?
C187 N13 C186 127.1(5) . . ?
C198 N14 C200 121.7(6) . . ?
C198 N14 C199 126.6(6) . . ?
C199 N14 C200 110.2(7) . . ?
N6 C1 H1 106.4 . . ?
N6 C1 C2 112.1(5) . . ?
N6 C1 C6 114.9(4) . . ?
C2 C1 H1 106.4 . . ?
C2 C1 C6 110.1(5) . . ?
C6 C1 H1 106.4 . . ?
H15A C155 H15B 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C154 C155 H15A 109.5 . . ?
C154 C155 H15B 109.5 . . ?
C154 C155 H15C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C1 C2 C3 109.4(5) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
O44 C154 H154 105.0 . . ?
O44 C154 C153 101.9(6) . . ?
C155 C154 O44 117.3(7) . . ?
C155 C154 H154 105.0 . . ?
C155 C154 C153 121.2(7) . . ?
C153 C154 H154 105.0 . . ?
O21 C78 H78 106.5 . . ?
O21 C78 C77 95(3) . . ?
C77 C78 H78 106.5 . . ?
C79 C78 O21 110(3) . . ?
C79 C78 H78 106.5 . . ?
C79 C78 C77 130(3) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.6(5) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
O43 C153 H15D 110.8 . . ?
O43 C153 H15E 110.8 . . ?
C154 C153 O43 105.0(6) . . ?
C154 C153 H15D 110.8 . . ?
C154 C153 H15E 110.8 . . ?
H15D C153 H15E 108.8 . . ?
O20 C74 H74A 111.0 . . ?
O20 C74 H74B 111.0 . . ?
O20 C74 C75 103.7(10) . . ?
H74A C74 H74B 109.0 . . ?
C75 C74 H74A 111.0 . . ?
C75 C74 H74B 111.0 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C3 C4 C5 108.0(5) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
O42 C152 O44 129.3(7) . . ?
O42 C152 O43 119.8(9) . . ?
O44 C152 O43 110.9(9) . . ?
O19 C73 O20 122.4(10) . . ?
O19 C73 O22 119.1(12) . . ?
O19 C73 O23 125.4(10) . . ?
O21 C73 O19 130.2(19) . . ?
O21 C73 O22 106(2) . . ?
O20 C73 O23 111.3(10) . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 C4 107.7(5) . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N1 C6 C1 111.4(4) . . ?
N1 C6 C5 111.7(5) . . ?
N1 C6 H6 108.0 . . ?
C1 C6 H6 108.0 . . ?
C5 C6 C1 109.7(5) . . ?
C5 C6 H6 108.0 . . ?
O1 C7 N1 120.2(5) . . ?
O1 C7 C9 121.5(5) . . ?
N1 C7 C9 118.4(6) . . ?
O2 C8 N1 122.5(5) . . ?
O2 C8 C10 120.7(5) . . ?
N1 C8 C10 116.8(5) . . ?
C11 C9 C7 121.2(5) . . ?
C11 C9 C12 118.1(5) . . ?
C12 C9 C7 120.7(5) . . ?
C12 C10 C8 119.6(5) . . ?
C13 C10 C8 120.8(5) . . ?
C13 C10 C12 119.6(5) . . ?
C9 C11 H11 120.0 . . ?
C14 C11 C9 120.0(5) . . ?
C14 C11 H11 120.0 . . ?
C10 C12 C9 119.3(5) . . ?
C15 C12 C9 121.1(5) . . ?
C15 C12 C10 119.6(5) . . ?
C10 C13 H13 119.8 . . ?
C16 C13 C10 120.3(5) . . ?
C16 C13 H13 119.8 . . ?
C11 C14 H14 119.1 . . ?
C17 C14 C11 121.7(5) . . ?
C17 C14 H14 119.1 . . ?
C12 C15 C17 117.8(5) . . ?
C18 C15 C12 119.6(5) . . ?
C18 C15 C17 122.6(5) . . ?
C13 C16 H16 119.9 . . ?
C13 C16 C18 120.2(5) . . ?
C18 C16 H16 119.9 . . ?
C14 C17 C15 121.2(5) . . ?
C14 C17 C19 120.0(5) . . ?
C15 C17 C19 118.7(5) . . ?
C15 C18 C16 120.6(5) . . ?
C15 C18 C20 118.7(5) . . ?
C16 C18 C20 120.7(5) . . ?
O3 C19 N2 120.0(5) . . ?
O3 C19 C17 122.2(5) . . ?
N2 C19 C17 117.8(5) . . ?
O4 C20 N2 120.4(5) . . ?
O4 C20 C18 119.8(6) . . ?
N2 C20 C18 119.7(5) . . ?
N2 C21 H21 107.8 . . ?
N2 C21 C22 109.7(4) . . ?
N2 C21 C26 112.4(4) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C26 111.1(4) . . ?
C26 C21 H21 107.8 . . ?
C21 C22 H22I 109.8 . . ?
C21 C22 H22J 109.8 . . ?
C21 C22 C23 109.5(5) . . ?
H22I C22 H22J 108.2 . . ?
C23 C22 H22I 109.8 . . ?
C23 C22 H22J 109.8 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.7(5) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24U 109.7 . . ?
C23 C24 H24V 109.7 . . ?
H24U C24 H24V 108.2 . . ?
C25 C24 C23 109.7(5) . . ?
C25 C24 H24U 109.7 . . ?
C25 C24 H24V 109.7 . . ?
C24 C25 H25U 109.9 . . ?
C24 C25 H25V 109.9 . . ?
C24 C25 C26 109.0(5) . . ?
H25U C25 H25V 108.3 . . ?
C26 C25 H25U 109.9 . . ?
C26 C25 H25V 109.9 . . ?
N3 C26 C21 112.7(4) . . ?
N3 C26 C25 110.1(4) . . ?
N3 C26 H26 107.8 . . ?
C21 C26 C25 110.4(4) . . ?
C21 C26 H26 107.8 . . ?
C25 C26 H26 107.8 . . ?
O5 C27 N3 120.9(5) . . ?
O5 C27 C29 123.1(5) . . ?
N3 C27 C29 115.9(6) . . ?
O6 C28 N3 119.8(5) . . ?
O6 C28 C30 121.3(6) . . ?
N3 C28 C30 118.9(5) . . ?
C31 C29 C27 116.9(6) . . ?
C32 C29 C27 120.6(5) . . ?
C32 C29 C31 122.4(5) . . ?
C32 C30 C28 118.6(6) . . ?
C33 C30 C28 120.6(5) . . ?
C33 C30 C32 120.8(5) . . ?
C29 C31 H31 121.4 . . ?
C29 C31 C34 117.2(5) . . ?
C34 C31 H31 121.4 . . ?
C29 C32 C30 121.6(5) . . ?
C29 C32 C35 120.6(5) . . ?
C35 C32 C30 117.7(6) . . ?
C30 C33 H33 119.8 . . ?
C30 C33 C36 120.3(5) . . ?
C36 C33 H33 119.8 . . ?
C31 C34 H34 118.7 . . ?
C37 C34 C31 122.7(5) . . ?
C37 C34 H34 118.7 . . ?
C32 C35 C37 118.6(5) . . ?
C32 C35 C38 122.6(5) . . ?
C38 C35 C37 118.6(5) . . ?
C33 C36 H36 119.8 . . ?
C33 C36 C38 120.3(6) . . ?
C38 C36 H36 119.8 . . ?
C34 C37 C35 118.3(5) . . ?
C34 C37 C39 121.4(5) . . ?
C35 C37 C39 120.3(5) . . ?
C35 C38 C36 118.0(5) . . ?
C35 C38 C40 120.7(5) . . ?
C36 C38 C40 121.2(6) . . ?
O7 C39 N4 122.7(5) . . ?
O7 C39 C37 120.1(6) . . ?
N4 C39 C37 117.2(5) . . ?
O8 C40 N4 120.1(6) . . ?
O8 C40 C38 120.3(6) . . ?
N4 C40 C38 119.6(6) . . ?
N4 C41 H41 106.6 . . ?
N4 C41 C42 113.1(4) . . ?
N4 C41 C46 113.3(4) . . ?
C42 C41 H41 106.6 . . ?
C42 C41 C46 110.1(5) . . ?
C46 C41 H41 106.6 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C41 C42 C43 109.1(5) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C42 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
C42 C43 C44 108.1(5) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 C43 109.8(5) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C44 C45 C46 111.6(5) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N5 C46 C45 111.6(4) . . ?
N5 C46 H46 106.6 . . ?
C41 C46 N5 115.7(4) . . ?
C41 C46 C45 109.1(5) . . ?
C41 C46 H46 106.6 . . ?
C45 C46 H46 106.6 . . ?
O9 C47 N5 119.5(5) . . ?
O9 C47 C49 122.3(5) . . ?
N5 C47 C49 118.3(5) . . ?
O10 C48 N5 122.2(5) . . ?
O10 C48 C50 122.3(5) . . ?
N5 C48 C50 115.5(5) . . ?
C51 C49 C47 120.1(5) . . ?
C51 C49 C52 120.2(5) . . ?
C52 C49 C47 119.7(5) . . ?
C52 C50 C48 120.2(5) . . ?
C53 C50 C48 120.1(5) . . ?
C53 C50 C52 119.7(5) . . ?
C49 C51 H51 120.8 . . ?
C49 C51 C54 118.3(5) . . ?
C54 C51 H51 120.8 . . ?
C49 C52 C50 120.8(5) . . ?
C49 C52 C55 119.8(5) . . ?
C55 C52 C50 119.4(5) . . ?
C50 C53 H53 119.0 . . ?
C50 C53 C56 122.1(5) . . ?
C56 C53 H53 119.0 . . ?
C51 C54 H54 118.4 . . ?
C57 C54 C51 123.2(5) . . ?
C57 C54 H54 118.4 . . ?
C57 C55 C52 119.2(5) . . ?
C57 C55 C58 121.0(5) . . ?
C58 C55 C52 119.7(5) . . ?
C53 C56 H56 120.5 . . ?
C53 C56 C58 119.0(5) . . ?
C58 C56 H56 120.5 . . ?
C54 C57 C55 119.2(5) . . ?
C54 C57 C59 122.8(5) . . ?
C55 C57 C59 118.0(5) . . ?
C55 C58 C56 120.1(5) . . ?
C55 C58 C60 120.5(5) . . ?
C56 C58 C60 119.4(5) . . ?
O11 C59 N6 120.8(5) . . ?
O11 C59 C57 119.6(6) . . ?
N6 C59 C57 119.6(5) . . ?
O12 C60 N6 120.6(5) . . ?
O12 C60 C58 121.9(5) . . ?
N6 C60 C58 117.5(5) . . ?
Rb1 C61 H61A 75.1 . . ?
Rb1 C61 H61B 161.6 . . ?
O18 C61 Rb1 53.1(3) . . ?
O18 C61 H61A 110.1 . . ?
O18 C61 H61B 110.1 . . ?
O18 C61 C62 108.0(6) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 Rb1 84.5(4) . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
O13 C62 C61 110.3(6) . . ?
O13 C62 H62A 109.6 . . ?
O13 C62 H62B 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
O13 C63 H63A 110.1 . . ?
O13 C63 H63B 110.1 . . ?
O13 C63 C64 108.2(6) . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 H63A 110.1 . . ?
C64 C63 H63B 110.1 . . ?
Rb1 C64 H64A 160.4 . . ?
Rb1 C64 H64B 76.5 . . ?
O14 C64 Rb1 51.8(3) . . ?
O14 C64 C63 109.0(7) . . ?
O14 C64 H64A 109.9 . . ?
O14 C64 H64B 109.9 . . ?
C63 C64 Rb1 85.2(4) . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
Rb1 C65 H65A 75.1 . . ?
Rb1 C65 H65B 160.9 . . ?
O14 C65 Rb1 52.3(3) . . ?
O14 C65 H65A 110.4 . . ?
O14 C65 H65B 110.4 . . ?
O14 C65 C66 106.6(7) . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 Rb1 84.7(4) . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
O15 C66 C65 107.1(6) . . ?
O15 C66 H66A 110.3 . . ?
O15 C66 H66B 110.3 . . ?
C65 C66 H66A 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 108.5 . . ?
O15 C67 H67A 110.3 . . ?
O15 C67 H67B 110.3 . . ?
O15 C67 C68 107.2(6) . . ?
H67A C67 H67B 108.5 . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
Rb1 C68 H68A 161.5 . . ?
Rb1 C68 H68B 74.0 . . ?
O16 C68 Rb1 54.1(3) . . ?
O16 C68 C67 110.7(7) . . ?
O16 C68 H68A 109.5 . . ?
O16 C68 H68B 109.5 . . ?
C67 C68 Rb1 86.2(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
Rb1 C69 H69A 76.7 . . ?
Rb1 C69 H69B 160.8 . . ?
O16 C69 Rb1 51.8(3) . . ?
O16 C69 H69A 110.1 . . ?
O16 C69 H69B 110.1 . . ?
O16 C69 C70 107.8(6) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 Rb1 84.2(4) . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
O17 C70 C69 109.4(5) . . ?
O17 C70 H70A 109.8 . . ?
O17 C70 H70B 109.8 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
O17 C71 H71A 110.2 . . ?
O17 C71 H71B 110.2 . . ?
O17 C71 C72 107.5(6) . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 H71A 110.2 . . ?
C72 C71 H71B 110.2 . . ?
Rb1 C72 H72A 161.4 . . ?
Rb1 C72 H72B 73.3 . . ?
O18 C72 Rb1 53.7(3) . . ?
O18 C72 C71 107.2(7) . . ?
O18 C72 H72A 110.3 . . ?
O18 C72 H72B 110.3 . . ?
C71 C72 Rb1 85.4(4) . . ?
C71 C72 H72A 110.3 . . ?
C71 C72 H72B 110.3 . . ?
H72A C72 H72B 108.5 . . ?
N12 C80 H80 107.2 . . ?
N12 C80 C81 111.7(4) . . ?
N12 C80 C85 112.2(5) . . ?
C81 C80 H80 107.2 . . ?
C81 C80 C85 111.1(4) . . ?
C85 C80 H80 107.2 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 C82 110.7(5) . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.0 . . ?
C83 C82 C81 110.9(6) . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C82 C83 H83A 109.8 . . ?
C82 C83 H83B 109.8 . . ?
C82 C83 C84 109.2(5) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 109.8 . . ?
C84 C83 H83B 109.8 . . ?
C83 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 C83 111.0(5) . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
N7 C85 C80 111.9(4) . . ?
N7 C85 H85 107.3 . . ?
C80 C85 H85 107.3 . . ?
C84 C85 N7 112.0(4) . . ?
C84 C85 C80 110.8(5) . . ?
C84 C85 H85 107.3 . . ?
O24 C86 N7 120.3(5) . . ?
O24 C86 C88 121.8(7) . . ?
N7 C86 C88 118.0(6) . . ?
O25 C87 N7 120.5(6) . . ?
O25 C87 C89 123.2(7) . . ?
N7 C87 C89 116.2(7) . . ?
C90 C88 C86 120.6(6) . . ?
C90 C88 C91 120.5(5) . . ?
C91 C88 C86 118.9(7) . . ?
C91 C89 C87 119.2(6) . . ?
C92 C89 C87 120.3(7) . . ?
C92 C89 C91 120.5(6) . . ?
C88 C90 H90 119.8 . . ?
C93 C90 C88 120.4(5) . . ?
C93 C90 H90 119.8 . . ?
C88 C91 C89 122.5(6) . . ?
C88 C91 C94 117.8(6) . . ?
C89 C91 C94 119.6(5) . . ?
C89 C92 H92 120.5 . . ?
C89 C92 C95 119.0(7) . . ?
C95 C92 H92 120.5 . . ?
C90 C93 H93 119.5 . . ?
C90 C93 C96 121.0(6) . . ?
C96 C93 H93 119.5 . . ?
C91 C94 C97 118.2(6) . . ?
C96 C94 C91 120.2(5) . . ?
C96 C94 C97 121.6(5) . . ?
C92 C95 H95 117.7 . . ?
C97 C95 C92 124.6(6) . . ?
C97 C95 H95 117.7 . . ?
C93 C96 C98 119.5(6) . . ?
C94 C96 C93 120.0(5) . . ?
C94 C96 C98 120.5(6) . . ?
C95 C97 C94 117.9(5) . . ?
C95 C97 C99 124.8(6) . . ?
C99 C97 C94 117.2(6) . . ?
O26 C98 N8 122.0(6) . . ?
O26 C98 C96 122.9(6) . . ?
N8 C98 C96 115.1(7) . . ?
O27 C99 N8 120.4(6) . . ?
O27 C99 C97 118.7(7) . . ?
N8 C99 C97 121.0(6) . . ?
N8 C100 H100 106.6 . . ?
N8 C100 C101 110.5(4) . . ?
N8 C100 C105 114.7(4) . . ?
C101 C100 H100 106.6 . . ?
C105 C100 H100 106.6 . . ?
C105 C100 C101 111.4(5) . . ?
C100 C101 H10A 110.1 . . ?
C100 C101 H10B 110.1 . . ?
C100 C101 C102 107.8(5) . . ?
H10A C101 H10B 108.5 . . ?
C102 C101 H10A 110.1 . . ?
C102 C101 H10B 110.1 . . ?
C101 C102 H10C 109.1 . . ?
C101 C102 H10D 109.1 . . ?
H10C C102 H10D 107.8 . . ?
C103 C102 C101 112.5(6) . . ?
C103 C102 H10C 109.1 . . ?
C103 C102 H10D 109.1 . . ?
C102 C103 H10E 109.3 . . ?
C102 C103 H10F 109.3 . . ?
C102 C103 C104 111.8(6) . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 H10E 109.3 . . ?
C104 C103 H10F 109.3 . . ?
C103 C104 H10G 110.1 . . ?
C103 C104 H10H 110.1 . . ?
C103 C104 C105 107.8(5) . . ?
H10G C104 H10H 108.5 . . ?
C105 C104 H10G 110.1 . . ?
C105 C104 H10H 110.1 . . ?
N9 C105 C100 115.4(5) . . ?
N9 C105 C104 110.3(5) . . ?
N9 C105 H105 107.2 . . ?
C100 C105 C104 109.1(5) . . ?
C100 C105 H105 107.2 . . ?
C104 C105 H105 107.2 . . ?
O28 C106 N9 120.6(5) . . ?
O28 C106 C108 119.1(6) . . ?
N9 C106 C108 120.3(6) . . ?
O29 C107 N9 120.8(6) . . ?
O29 C107 C109 123.2(6) . . ?
N9 C107 C109 115.8(6) . . ?
C110 C108 C106 122.2(6) . . ?
C110 C108 C111 121.1(5) . . ?
C111 C108 C106 116.6(6) . . ?
C111 C109 C107 119.7(6) . . ?
C112 C109 C107 120.6(7) . . ?
C112 C109 C111 119.6(6) . . ?
C108 C110 H110 119.4 . . ?
C113 C110 C108 121.3(6) . . ?
C113 C110 H110 119.4 . . ?
C108 C111 C114 117.0(6) . . ?
C109 C111 C108 123.4(6) . . ?
C109 C111 C114 119.5(6) . . ?
C109 C112 H112 118.8 . . ?
C109 C112 C115 122.3(6) . . ?
C115 C112 H112 118.8 . . ?
C110 C113 H113 119.6 . . ?
C110 C113 C116 120.8(6) . . ?
C116 C113 H113 119.6 . . ?
C116 C114 C111 120.9(6) . . ?
C116 C114 C117 121.8(6) . . ?
C117 C114 C111 117.2(6) . . ?
C112 C115 H115 119.9 . . ?
C117 C115 C112 120.2(6) . . ?
C117 C115 H115 119.9 . . ?
C113 C116 C118 118.4(7) . . ?
C114 C116 C113 118.8(6) . . ?
C114 C116 C118 122.7(7) . . ?
C114 C117 C119 117.3(7) . . ?
C115 C117 C114 121.0(6) . . ?
C115 C117 C119 121.4(7) . . ?
O30 C118 N10 122.6(7) . . ?
O30 C118 C116 123.9(8) . . ?
N10 C118 C116 113.4(8) . . ?
O31 C119 N10 118.4(7) . . ?
O31 C119 C117 122.5(8) . . ?
N10 C119 C117 119.0(7) . . ?
N10 C120 H120 107.5 . . ?
C121 C120 N10 109.9(6) . . ?
C121 C120 H120 107.5 . . ?
C125 C120 N10 113.1(5) . . ?
C125 C120 H120 107.5 . . ?
C125 C120 C121 111.1(7) . . ?
C120 C121 H12A 110.6 . . ?
C120 C121 H12B 110.6 . . ?
C120 C121 C122 105.8(7) . . ?
H12A C121 H12B 108.7 . . ?
C122 C121 H12A 110.6 . . ?
C122 C121 H12B 110.6 . . ?
C121 C122 H12C 109.3 . . ?
C121 C122 H12D 109.3 . . ?
H12C C122 H12D 107.9 . . ?
C123 C122 C121 111.8(8) . . ?
C123 C122 H12C 109.3 . . ?
C123 C122 H12D 109.3 . . ?
C122 C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
C122 C123 C124 110.7(8) . . ?
H12E C123 H12F 108.1 . . ?
C124 C123 H12E 109.5 . . ?
C124 C123 H12F 109.5 . . ?
C123 C124 H12G 110.2 . . ?
C123 C124 H12H 110.2 . . ?
C123 C124 C125 107.7(7) . . ?
H12G C124 H12H 108.5 . . ?
C125 C124 H12G 110.2 . . ?
C125 C124 H12H 110.2 . . ?
N11 C125 C124 109.5(5) . . ?
N11 C125 H125 105.7 . . ?
C120 C125 N11 115.5(6) . . ?
C120 C125 C124 113.8(6) . . ?
C120 C125 H125 105.7 . . ?
C124 C125 H125 105.7 . . ?
O32 C126 N11 122.1(7) . . ?
O32 C126 C128 119.1(9) . . ?
N11 C126 C128 118.5(8) . . ?
O33 C127 N11 120.7(7) . . ?
O33 C127 C129 124.9(8) . . ?
N11 C127 C129 114.3(7) . . ?
C130 C128 C126 122.8(8) . . ?
C130 C128 C131 120.5(6) . . ?
C131 C128 C126 116.7(7) . . ?
C131 C129 C127 121.2(7) . . ?
C131 C129 C132 122.8(6) . . ?
C132 C129 C127 116.0(7) . . ?
C128 C130 H130 118.5 . . ?
C128 C130 C133 123.0(6) . . ?
C133 C130 H130 118.5 . . ?
C128 C131 C134 117.9(6) . . ?
C129 C131 C128 123.5(6) . . ?
C129 C131 C134 118.5(6) . . ?
C129 C132 H132 120.0 . . ?
C129 C132 C135 120.0(6) . . ?
C135 C132 H132 120.0 . . ?
C130 C133 H133 121.1 . . ?
C130 C133 C136 117.8(6) . . ?
C136 C133 H133 121.1 . . ?
C136 C134 C131 119.8(6) . . ?
C136 C134 C137 121.6(5) . . ?
C137 C134 C131 118.6(6) . . ?
C132 C135 H135 120.3 . . ?
C132 C135 C137 119.5(6) . . ?
C137 C135 H135 120.3 . . ?
C134 C136 C133 121.0(6) . . ?
C138 C136 C133 118.4(6) . . ?
C138 C136 C134 120.5(6) . . ?
C134 C137 C139 119.8(5) . . ?
C135 C137 C134 120.6(5) . . ?
C135 C137 C139 119.6(6) . . ?
O34 C138 N12 116.9(6) . . ?
O34 C138 C136 124.5(6) . . ?
C136 C138 N12 118.4(6) . . ?
O35 C139 N12 119.3(6) . . ?
O35 C139 C137 123.0(6) . . ?
N12 C139 C137 117.6(6) . . ?
Rb2 C140 H14A 77.8 . . ?
Rb2 C140 H14B 160.9 . . ?
O41 C140 Rb2 51.5(4) . . ?
O41 C140 H14A 110.1 . . ?
O41 C140 H14B 110.1 . . ?
O41 C140 C141 108.2(9) . . ?
H14A C140 H14B 108.4 . . ?
C141 C140 Rb2 83.5(5) . . ?
C141 C140 H14A 110.1 . . ?
C141 C140 H14B 110.1 . . ?
O36 C141 C140 110.6(6) . . ?
O36 C141 H14C 109.5 . . ?
O36 C141 H14D 109.5 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 108.1 . . ?
O36 C142 H14E 109.7 . . ?
O36 C142 H14F 109.7 . . ?
H14E C142 H14F 108.2 . . ?
C143 C142 O36 109.8(5) . . ?
C143 C142 H14E 109.7 . . ?
C143 C142 H14F 109.7 . . ?
Rb2 C143 H14G 78.0 . . ?
Rb2 C143 H14H 160.4 . . ?
O37 C143 Rb2 51.9(3) . . ?
O37 C143 H14G 109.3 . . ?
O37 C143 H14H 109.3 . . ?
C142 C143 Rb2 85.3(4) . . ?
C142 C143 O37 111.8(7) . . ?
C142 C143 H14G 109.3 . . ?
C142 C143 H14H 109.3 . . ?
H14G C143 H14H 107.9 . . ?
Rb2 C144 H14I 73.6 . . ?
Rb2 C144 H14J 161.0 . . ?
O37 C144 Rb2 53.5(3) . . ?
O37 C144 H14I 109.9 . . ?
O37 C144 H14J 109.9 . . ?
O37 C144 C145 108.7(8) . . ?
H14I C144 H14J 108.3 . . ?
C145 C144 Rb2 86.3(5) . . ?
C145 C144 H14I 109.9 . . ?
C145 C144 H14J 109.9 . . ?
O38 C145 C144 108.8(6) . . ?
O38 C145 H14K 109.9 . . ?
O38 C145 H14L 109.9 . . ?
C144 C145 H14K 109.9 . . ?
C144 C145 H14L 109.9 . . ?
H14K C145 H14L 108.3 . . ?
O38 C146 H14M 109.7 . . ?
O38 C146 H14N 109.7 . . ?
O38 C146 C147 109.9(7) . . ?
H14M C146 H14N 108.2 . . ?
C147 C146 H14M 109.7 . . ?
C147 C146 H14N 109.7 . . ?
Rb2 C147 H14O 75.3 . . ?
Rb2 C147 H14P 162.3 . . ?
O39 C147 Rb2 53.6(3) . . ?
O39 C147 H14O 110.1 . . ?
O39 C147 H14P 110.1 . . ?
C146 C147 Rb2 83.6(5) . . ?
C146 C147 O39 107.8(8) . . ?
C146 C147 H14O 110.1 . . ?
C146 C147 H14P 110.1 . . ?
H14O C147 H14P 108.5 . . ?
O39 C148 H14Q 109.9 . . ?
O39 C148 H14R 109.9 . . ?
O39 C148 C149 109.0(9) . . ?
H14Q C148 H14R 108.3 . . ?
C149 C148 H14Q 109.9 . . ?
C149 C148 H14R 109.9 . . ?
O40 C149 C148 106.6(8) . . ?
O40 C149 H14S 110.4 . . ?
O40 C149 H14T 110.4 . . ?
C148 C149 H14S 110.4 . . ?
C148 C149 H14T 110.4 . . ?
H14S C149 H14T 108.6 . . ?
O40 C150 H15F 108.6 . . ?
O40 C150 H15G 108.6 . . ?
O40 C150 C151 114.7(9) . . ?
H15F C150 H15G 107.6 . . ?
C151 C150 H15F 108.6 . . ?
C151 C150 H15G 108.6 . . ?
Rb2 C151 H15H 161.4 . . ?
Rb2 C151 H15I 77.4 . . ?
O41 C151 Rb2 51.6(4) . . ?
O41 C151 C150 105.7(9) . . ?
O41 C151 H15H 110.6 . . ?
O41 C151 H15I 110.6 . . ?
C150 C151 Rb2 82.2(6) . . ?
C150 C151 H15H 110.6 . . ?
C150 C151 H15I 110.6 . . ?
H15H C151 H15I 108.7 . . ?
N14 C200 H200 108.1 . . ?
N14 C200 C205 108.7(7) . . ?
C201 C200 N14 112.5(6) . . ?
C201 C200 H200 108.1 . . ?
C201 C200 C205 111.2(8) . . ?
C205 C200 H200 108.1 . . ?
C200 C201 H20A 110.1 . . ?
C200 C201 H20B 110.1 . . ?
C200 C201 C202 108.1(7) . . ?
H20A C201 H20B 108.4 . . ?
C202 C201 H20A 110.1 . . ?
C202 C201 H20B 110.1 . . ?
C201 C202 H20C 109.1 . . ?
C201 C202 H20D 109.1 . . ?
C201 C202 C203 112.4(10) . . ?
H20C C202 H20D 107.9 . . ?
C203 C202 H20C 109.1 . . ?
C203 C202 H20D 109.1 . . ?
C202 C203 H20E 109.0 . . ?
C202 C203 H20F 109.0 . . ?
H20E C203 H20F 107.8 . . ?
C204 C203 C202 113.1(9) . . ?
C204 C203 H20E 109.0 . . ?
C204 C203 H20F 109.0 . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 C205 110.9(9) . . ?
H20G C204 H20H 108.1 . . ?
C205 C204 H20G 109.5 . . ?
C205 C204 H20H 109.5 . . ?
N15 C205 C200 117.0(7) . . ?
N15 C205 H205 106.3 . . ?
C200 C205 H205 106.3 . . ?
C204 C205 N15 112.3(8) . . ?
C204 C205 C200 108.1(9) . . ?
C204 C205 H205 106.3 . . ?
O64 C206 N15 110.6(13) . . ?
O64 C206 C208 130.6(14) . . ?
C208 C206 N15 118.7(13) . . ?
O65 C207 N15 119.7(13) . . ?
O65 C207 C209 124.9(13) . . ?
C209 C207 N15 115.3(12) . . ?
C210 C208 C206 116.3(14) . . ?
C210 C208 C211 124.5(12) . . ?
C211 C208 C206 119.1(14) . . ?
C211 C209 C207 120.6(12) . . ?
C212 C209 C207 115.7(14) . . ?
C212 C209 C211 123.7(12) . . ?
C208 C210 H210 121.8 . . ?
C208 C210 C213 116.3(11) . . ?
C213 C210 H210 121.8 . . ?
C208 C211 C209 123.4(13) . . ?
C208 C211 C214 119.0(12) . . ?
C214 C211 C209 117.6(11) . . ?
C209 C212 H212 121.9 . . ?
C215 C212 C209 116.2(13) . . ?
C215 C212 H212 121.9 . . ?
C210 C213 H213 119.1 . . ?
C216 C213 C210 121.8(11) . . ?
C216 C213 H213 119.1 . . ?
C211 C214 C216 118.4(11) . . ?
C211 C214 C217 118.5(12) . . ?
C217 C214 C216 123.1(13) . . ?
C212 C215 H215 119.1 . . ?
C217 C215 C212 121.8(12) . . ?
C217 C215 H215 119.1 . . ?
C213 C216 C214 119.9(12) . . ?
C213 C216 C218 117.2(13) . . ?
C214 C216 C218 122.7(11) . . ?
C214 C217 C219 112.5(13) . . ?
C215 C217 C214 122.0(13) . . ?
C215 C217 C219 125.4(11) . . ?
O66 C218 N16 123.3(11) . . ?
O66 C218 C216 123.5(12) . . ?
N16 C218 C216 113.0(11) . . ?
O67 C219 N16 119.3(12) . . ?
O67 C219 C217 116.2(13) . . ?
N16 C219 C217 124.5(10) . . ?
N16 C220 H220 108.2 . . ?
N16 C220 C221 105.9(8) . . ?
C221 C220 H220 108.2 . . ?
C225 C220 N16 113.6(7) . . ?
C225 C220 H220 108.2 . . ?
C225 C220 C221 112.7(9) . . ?
C220 C221 H22A 110.9 . . ?
C220 C221 H22B 110.9 . . ?
H22A C221 H22B 108.9 . . ?
C222 C221 C220 104.2(9) . . ?
C222 C221 H22A 110.9 . . ?
C222 C221 H22B 110.9 . . ?
C221 C222 H22C 110.1 . . ?
C221 C222 H22D 110.1 . . ?
C221 C222 C223 108.2(10) . . ?
H22C C222 H22D 108.4 . . ?
C223 C222 H22C 110.1 . . ?
C223 C222 H22D 110.1 . . ?
C222 C223 H22E 109.3 . . ?
C222 C223 H22F 109.3 . . ?
H22E C223 H22F 107.9 . . ?
C224 C223 C222 111.7(9) . . ?
C224 C223 H22E 109.3 . . ?
C224 C223 H22F 109.3 . . ?
C223 C224 H22G 110.2 . . ?
C223 C224 H22H 110.2 . . ?
C223 C224 C225 107.4(9) . . ?
H22G C224 H22H 108.5 . . ?
C225 C224 H22G 110.2 . . ?
C225 C224 H22H 110.2 . . ?
N17 C225 C224 107.8(7) . . ?
N17 C225 H225 107.3 . . ?
C220 C225 N17 114.3(7) . . ?
C220 C225 C224 112.5(8) . . ?
C220 C225 H225 107.3 . . ?
C224 C225 H225 107.3 . . ?
O68 C226 N17 120.4(6) . . ?
O68 C226 C228 121.5(8) . . ?
C228 C226 N17 117.9(6) . . ?
O69 C227 N17 120.3(6) . . ?
O69 C227 C229 121.7(7) . . ?
N17 C227 C229 118.0(7) . . ?
C230 C228 C226 121.1(6) . . ?
C230 C228 C231 118.3(6) . . ?
C231 C228 C226 120.5(7) . . ?
C231 C229 C227 119.9(6) . . ?
C232 C229 C227 119.4(7) . . ?
C232 C229 C231 120.6(5) . . ?
C228 C230 H230 118.0 . . ?
C228 C230 C233 123.9(6) . . ?
C233 C230 H230 118.0 . . ?
C228 C231 C234 120.5(6) . . ?
C229 C231 C228 119.9(5) . . ?
C229 C231 C234 119.7(5) . . ?
C229 C232 H232 120.0 . . ?
C229 C232 C235 120.1(6) . . ?
C235 C232 H232 120.0 . . ?
C230 C233 H233 122.4 . . ?
C236 C233 C230 115.1(6) . . ?
C236 C233 H233 122.4 . . ?
C236 C234 C231 118.9(5) . . ?
C236 C234 C237 121.7(6) . . ?
C237 C234 C231 119.3(6) . . ?
C232 C235 H235 120.5 . . ?
C237 C235 C232 118.9(6) . . ?
C237 C235 H235 120.5 . . ?
C233 C236 C238 116.4(6) . . ?
C234 C236 C233 123.1(5) . . ?
C234 C236 C238 120.4(6) . . ?
C234 C237 C239 119.2(6) . . ?
C235 C237 C234 121.3(5) . . ?
C235 C237 C239 119.5(6) . . ?
O70 C238 N18 121.6(6) . . ?
O70 C238 C236 121.8(6) . . ?
N18 C238 C236 116.6(7) . . ?
O71 C239 N18 119.3(5) . . ?
O71 C239 C237 122.0(6) . . ?
N18 C239 C237 118.7(6) . . ?
N18 C180 H180 107.7 . . ?
N18 C180 C181 109.6(4) . . ?
C181 C180 H180 107.7 . . ?
C185 C180 N18 113.6(4) . . ?
C185 C180 H180 107.7 . . ?
C185 C180 C181 110.3(5) . . ?
C180 C181 H18A 109.9 . . ?
C180 C181 H18B 109.9 . . ?
H18A C181 H18B 108.3 . . ?
C182 C181 C180 109.0(4) . . ?
C182 C181 H18A 109.9 . . ?
C182 C181 H18B 109.9 . . ?
C181 C182 H18C 109.9 . . ?
C181 C182 H18D 109.9 . . ?
C181 C182 C183 109.1(5) . . ?
H18C C182 H18D 108.3 . . ?
C183 C182 H18C 109.9 . . ?
C183 C182 H18D 109.9 . . ?
C182 C183 H18E 109.3 . . ?
C182 C183 H18F 109.3 . . ?
H18E C183 H18F 108.0 . . ?
C184 C183 C182 111.6(5) . . ?
C184 C183 H18E 109.3 . . ?
C184 C183 H18F 109.3 . . ?
C183 C184 H18G 110.2 . . ?
C183 C184 H18H 110.2 . . ?
C183 C184 C185 107.8(4) . . ?
H18G C184 H18H 108.5 . . ?
C185 C184 H18G 110.2 . . ?
C185 C184 H18H 110.2 . . ?
N13 C185 H185 106.7 . . ?
C180 C185 N13 115.0(5) . . ?
C180 C185 C184 112.0(4) . . ?
C180 C185 H185 106.7 . . ?
C184 C185 N13 109.2(4) . . ?
C184 C185 H185 106.7 . . ?
O60 C186 N13 122.7(5) . . ?
O60 C186 C188 122.5(6) . . ?
N13 C186 C188 114.7(6) . . ?
O61 C187 N13 121.2(5) . . ?
O61 C187 C189 122.2(6) . . ?
N13 C187 C189 116.6(5) . . ?
C190 C188 C186 118.5(6) . . ?
C191 C188 C186 121.4(5) . . ?
C191 C188 C190 120.1(5) . . ?
C191 C189 C187 116.0(6) . . ?
C192 C189 C187 120.0(5) . . ?
C192 C189 C191 124.1(5) . . ?
C188 C190 H190 120.3 . . ?
C193 C190 C188 119.5(6) . . ?
C193 C190 H190 120.3 . . ?
C188 C191 C189 123.9(5) . . ?
C188 C191 C194 121.6(5) . . ?
C194 C191 C189 114.3(6) . . ?
C189 C192 H192 120.7 . . ?
C189 C192 C195 118.7(6) . . ?
C195 C192 H192 120.7 . . ?
C190 C193 H193 119.7 . . ?
C196 C193 C190 120.7(6) . . ?
C196 C193 H193 119.7 . . ?
C191 C194 C196 117.0(7) . . ?
C197 C194 C191 120.8(5) . . ?
C197 C194 C196 122.2(6) . . ?
C192 C195 H195 119.3 . . ?
C192 C195 C197 121.5(6) . . ?
C197 C195 H195 119.3 . . ?
C193 C196 C194 121.1(6) . . ?
C193 C196 C198 120.8(7) . . ?
C194 C196 C198 118.0(8) . . ?
C194 C197 C199 121.7(7) . . ?
C195 C197 C194 120.6(5) . . ?
C195 C197 C199 117.6(8) . . ?
O62 C198 N14 121.5(6) . . ?
O62 C198 C196 120.4(9) . . ?
N14 C198 C196 117.8(7) . . ?
O63 C199 Rb4 24.4(4) . . ?
O63 C199 N14 124.6(7) . . ?
O63 C199 C197 123.3(8) . . ?
N14 C199 Rb4 116.9(5) . . ?
N14 C199 C197 111.9(9) . . ?
C197 C199 Rb4 122.8(5) . . ?
Rb5 C158 H15J 77.6 . . ?
Rb5 C158 H15K 162.1 . . ?
O45 C158 Rb5 52.7(3) . . ?
O45 C158 H15J 109.9 . . ?
O45 C158 H15K 109.9 . . ?
H15J C158 H15K 108.3 . . ?
C159 C158 Rb5 82.7(4) . . ?
C159 C158 O45 108.8(6) . . ?
C159 C158 H15J 109.9 . . ?
C159 C158 H15K 109.9 . . ?
O46 C159 C158 112.8(6) . . ?
O46 C159 H15L 109.0 . . ?
O46 C159 H15M 109.0 . . ?
C158 C159 H15L 109.0 . . ?
C158 C159 H15M 109.0 . . ?
H15L C159 H15M 107.8 . . ?
O46 C160 H16A 110.4 . . ?
O46 C160 H16B 110.4 . . ?
O46 C160 C161 106.7(6) . . ?
H16A C160 H16B 108.6 . . ?
C161 C160 H16A 110.4 . . ?
C161 C160 H16B 110.4 . . ?
Rb5 C161 H16C 73.1 . . ?
Rb5 C161 H16D 162.1 . . ?
O47 C161 Rb5 53.8(3) . . ?
O47 C161 C160 104.7(6) . . ?
O47 C161 H16C 110.8 . . ?
O47 C161 H16D 110.8 . . ?
C160 C161 Rb5 84.0(4) . . ?
C160 C161 H16C 110.8 . . ?
C160 C161 H16D 110.8 . . ?
H16C C161 H16D 108.9 . . ?
Rb5 C162 H16E 74.6 . . ?
Rb5 C162 H16F 161.1 . . ?
O47 C162 Rb5 52.9(3) . . ?
O47 C162 H16E 110.1 . . ?
O47 C162 H16F 110.1 . . ?
H16E C162 H16F 108.4 . . ?
C163 C162 Rb5 85.3(5) . . ?
C163 C162 O47 107.9(7) . . ?
C163 C162 H16E 110.1 . . ?
C163 C162 H16F 110.1 . . ?
O48 C163 H16G 109.2 . . ?
O48 C163 H16H 109.2 . . ?
C162 C163 O48 112.0(8) . . ?
C162 C163 H16G 109.2 . . ?
C162 C163 H16H 109.2 . . ?
H16G C163 H16H 107.9 . . ?
O48 C164 H16I 109.2 . . ?
O48 C164 H16J 109.2 . . ?
O48 C164 C165 112.3(8) . . ?
H16I C164 H16J 107.9 . . ?
C165 C164 H16I 109.2 . . ?
C165 C164 H16J 109.2 . . ?
O49 C165 C164 107.3(7) . . ?
O49 C165 H16K 110.3 . . ?
O49 C165 H16L 110.3 . . ?
C164 C165 H16K 110.3 . . ?
C164 C165 H16L 110.3 . . ?
H16K C165 H16L 108.5 . . ?
Rb5 C166 H16M 162.6 . . ?
Rb5 C166 H16N 67.6 . . ?
O49 C166 Rb5 57.7(3) . . ?
O49 C166 H16M 111.1 . . ?
O49 C166 H16N 111.1 . . ?
O49 C166 C167 103.2(7) . . ?
H16M C166 H16N 109.1 . . ?
C167 C166 Rb5 85.5(4) . . ?
C167 C166 H16M 111.1 . . ?
C167 C166 H16N 111.1 . . ?
O50 C167 C166 104.4(6) . . ?
O50 C167 H16O 110.9 . . ?
O50 C167 H16P 110.9 . . ?
C166 C167 H16O 110.9 . . ?
C166 C167 H16P 110.9 . . ?
H16O C167 H16P 108.9 . . ?
O50 C156 H15N 109.7 . . ?
O50 C156 H15O 109.7 . . ?
O50 C156 C157 109.7(7) . . ?
H15N C156 H15O 108.2 . . ?
C157 C156 H15N 109.7 . . ?
C157 C156 H15O 109.7 . . ?
Rb5 C157 H15P 75.2 . . ?
Rb5 C157 H15Q 163.2 . . ?
O45 C157 Rb5 54.5(3) . . ?
O45 C157 C156 108.9(7) . . ?
O45 C157 H15P 109.9 . . ?
O45 C157 H15Q 109.9 . . ?
C156 C157 Rb5 83.4(4) . . ?
C156 C157 H15P 109.9 . . ?
C156 C157 H15Q 109.9 . . ?
H15P C157 H15Q 108.3 . . ?
H17A C175 H17B 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C174 C175 H17A 109.5 . . ?
C174 C175 H17B 109.5 . . ?
C174 C175 H17C 109.5 . . ?
C175 C174 H174 105.1 . . ?
C175 C174 O56 110.5(19) . . ?
C173 C174 C175 128.1(17) . . ?
C173 C174 H174 105.1 . . ?
C173 C174 O56 100.9(14) . . ?
O56 C174 H174 105.1 . . ?
C174 C173 H17D 110.0 . . ?
C174 C173 H17E 110.0 . . ?
C174 C173 O55 108.4(13) . . ?
H17D C173 H17E 108.4 . . ?
O55 C173 H17D 110.0 . . ?
O55 C173 H17E 110.0 . . ?
O54 C172 O56 134(2) . . ?
O54 C172 O55 122.4(17) . . ?
O55 C172 O56 103.2(16) . . ?
C172 O56 C174 110.8(15) . . ?
C172 O55 C173 110.4(12) . . ?
H17F C171 H17G 109.5 . . ?
H17F C171 H17H 109.5 . . ?
H17G C171 H17H 109.5 . . ?
C170 C171 H17F 109.5 . . ?
C170 C171 H17G 109.5 . . ?
C170 C171 H17H 109.5 . . ?
C171 C170 H170 107.9 . . ?
C171 C170 C169 115.0(13) . . ?
C171 C170 O53 120.3(13) . . ?
C169 C170 H170 107.9 . . ?
O53 C170 H170 107.9 . . ?
O53 C170 C169 96.9(11) . . ?
C170 C169 H16Q 110.4 . . ?
C170 C169 H16R 110.4 . . ?
H16Q C169 H16R 108.6 . . ?
O52 C169 C170 106.4(11) . . ?
O52 C169 H16Q 110.4 . . ?
O52 C169 H16R 110.4 . . ?
O51 C168 O53 127.0(17) . . ?
O51 C168 O52 117.9(16) . . ?
O52 C168 O53 112.4(15) . . ?
C168 O53 C170 115.9(13) . . ?
C168 O52 C169 105.6(13) . . ?
H17I C179 H17J 109.5 . . ?
H17I C179 H17K 109.5 . . ?
H17J C179 H17K 109.5 . . ?
C178 C179 H17I 109.5 . . ?
C178 C179 H17J 109.5 . . ?
C178 C179 H17K 109.5 . . ?
C179 C178 H178 108.2 . . ?
C179 C178 C177 117.9(11) . . ?
C177 C178 H178 108.2 . . ?
O59 C178 C179 113.2(11) . . ?
O59 C178 H178 108.2 . . ?
O59 C178 C177 100.7(10) . . ?
C178 C177 H17L 111.3 . . ?
C178 C177 H17M 111.3 . . ?
H17L C177 H17M 109.2 . . ?
O58 C177 C178 102.2(10) . . ?
O58 C177 H17L 111.3 . . ?
O58 C177 H17M 111.3 . . ?
O57 C176 O59 120(2) . . ?
O58 C176 O57 124(2) . . ?
O58 C176 O59 115.9(18) . . ?
C176 O59 C178 109.1(13) . . ?
C176 O58 C177 109.2(14) . . ?
C264 O84 Rb3 168.6(13) . . ?
C264 O86 C266 99.0(17) . . ?
C264 O85 C265 111.8(12) . . ?
C261 O82 Rb3 113.2(13) . . ?
C261 O82 C262 115.9(18) . . ?
C262 O82 Rb3 109.8(15) . . ?
C260 O81 Rb3 118.2(13) . . ?
C260 O81 C259 108.0(12) . . ?
C259 O81 Rb3 101.3(9) . . ?
C257 O100 Rb3 123.0(13) . . ?
C258 O100 Rb3 117.2(12) . . ?
C258 O100 C257 117.4(13) . . ?
C255 O79 Rb3 109.4(13) . . ?
C256 O79 Rb3 110.0(16) . . ?
C256 O79 C255 112.6(15) . . ?
C253 O78 Rb3 122.4(13) . . ?
C254 O78 Rb3 109.2(13) . . ?
C254 O78 C253 120.8(14) . . ?
C252 O83 Rb3 109.2(11) . . ?
C263 O83 Rb3 127.4(15) . . ?
C263 O83 C252 122.5(17) . . ?
O86 C266 H266 106.0 . . ?
C265 C266 O86 110.9(13) . . ?
C265 C266 H266 106.0 . . ?
C267 C266 O86 106.4(16) . . ?
C267 C266 H266 106.0 . . ?
C267 C266 C265 120.7(16) . . ?
O85 C265 H26A 114.6 . . ?
O85 C265 H26B 114.6 . . ?
C266 C265 O85 84.1(13) . . ?
C266 C265 H26A 114.6 . . ?
C266 C265 H26B 114.6 . . ?
H26A C265 H26B 111.7 . . ?
O84 C264 O85 120.7(19) . . ?
O86 C264 O84 122.2(19) . . ?
O86 C264 O85 114.1(16) . . ?
O81 C260 H26C 112.9 . . ?
O81 C260 H26D 112.9 . . ?
O81 C260 C261 93.9(17) . . ?
H26C C260 H26D 110.4 . . ?
C261 C260 H26C 112.9 . . ?
C261 C260 H26D 112.9 . . ?
O78 C253 H25A 110.2 . . ?
O78 C253 H25B 110.2 . . ?
O78 C253 C252 107.5(17) . . ?
H25A C253 H25B 108.5 . . ?
C252 C253 H25A 110.2 . . ?
C252 C253 H25B 110.2 . . ?
O82 C261 C260 118(2) . . ?
O82 C261 H26E 107.8 . . ?
O82 C261 H26F 107.8 . . ?
C260 C261 H26E 107.8 . . ?
C260 C261 H26F 107.8 . . ?
H26E C261 H26F 107.1 . . ?
O79 C255 H25C 110.1 . . ?
O79 C255 H25D 110.1 . . ?
O79 C255 C254 108.2(19) . . ?
H25C C255 H25D 108.4 . . ?
C254 C255 H25C 110.1 . . ?
C254 C255 H25D 110.1 . . ?
O79 C256 H25E 109.8 . . ?
O79 C256 H25F 109.8 . . ?
O79 C256 C257 109(2) . . ?
H25E C256 H25F 108.2 . . ?
C257 C256 H25E 109.8 . . ?
C257 C256 H25F 109.8 . . ?
O100 C257 C256 110(2) . . ?
O100 C257 H25G 109.6 . . ?
O100 C257 H25H 109.6 . . ?
C256 C257 H25G 109.6 . . ?
C256 C257 H25H 109.6 . . ?
H25G C257 H25H 108.2 . . ?
O78 C254 C255 130(3) . . ?
O78 C254 H25I 104.9 . . ?
O78 C254 H25J 104.9 . . ?
C255 C254 H25I 104.9 . . ?
C255 C254 H25J 104.9 . . ?
H25I C254 H25J 105.8 . . ?
Rb3 C262 H26G 109.8 . . ?
Rb3 C262 H26H 139.6 . . ?
O82 C262 Rb3 49.5(12) . . ?
O82 C262 H26G 103.4 . . ?
O82 C262 H26H 103.4 . . ?
O82 C262 C263 135(2) . . ?
H26G C262 H26H 105.2 . . ?
C263 C262 Rb3 87.5(15) . . ?
C263 C262 H26G 103.4 . . ?
C263 C262 H26H 103.4 . . ?
O81 C259 H25K 108.9 . . ?
O81 C259 H25L 108.9 . . ?
O81 C259 C258 113(2) . . ?
H25K C259 H25L 107.7 . . ?
C258 C259 H25K 108.9 . . ?
C258 C259 H25L 108.9 . . ?
O100 C258 C259 112.4(18) . . ?
O100 C258 H25M 109.1 . . ?
O100 C258 H25N 109.1 . . ?
C259 C258 H25M 109.1 . . ?
C259 C258 H25N 109.1 . . ?
H25M C258 H25N 107.9 . . ?
C245 O74 Rb4 120.0(16) . . ?
C246 O74 Rb4 111.2(16) . . ?
C246 O74 C245 119.0(17) . . ?
C244 O73 Rb4 102.5(19) . . ?
C243 O73 Rb4 102.0(15) . . ?
C243 O73 C244 113(2) . . ?
C242 O72 Rb4 123.0(15) . . ?
C241 O72 Rb4 118.0(15) . . ?
C241 O72 C242 113.0(16) . . ?
C240 O77 Rb4 107.4(17) . . ?
C240 O77 C251 119.3(19) . . ?
C251 O77 Rb4 111.2(14) . . ?
C249 O76 Rb4 115.4(13) . . ?
C249 O76 C250 119.9(19) . . ?
C250 O76 Rb4 111.5(17) . . ?
C248 O75 Rb4 108.7(12) . . ?
C248 O75 C247 116.1(15) . . ?
C247 O75 Rb4 105.3(15) . . ?
Rb4 C244 H24A 71.2 . . ?
Rb4 C244 H24B 166.6 . . ?
O73 C244 Rb4 56.2(16) . . ?
O73 C244 H24A 112.9 . . ?
O73 C244 H24B 112.9 . . ?
O73 C244 C245 94(3) . . ?
H24A C244 H24B 110.3 . . ?
C245 C244 Rb4 77.4(17) . . ?
C245 C244 H24A 112.9 . . ?
C245 C244 H24B 112.9 . . ?
Rb4 C245 H24C 101.9 . . ?
Rb4 C245 H24D 144.5 . . ?
O74 C245 Rb4 41.4(12) . . ?
O74 C245 C244 114(2) . . ?
O74 C245 H24C 108.7 . . ?
O74 C245 H24D 108.7 . . ?
C244 C245 Rb4 79.0(17) . . ?
C244 C245 H24C 108.7 . . ?
C244 C245 H24D 108.7 . . ?
H24C C245 H24D 107.6 . . ?
Rb4 C248 H24E 73.7 . . ?
Rb4 C248 H24F 155.7 . . ?
O75 C248 Rb4 50.1(10) . . ?
O75 C248 H24E 109.3 . . ?
O75 C248 H24F 109.3 . . ?
O75 C248 C249 111.4(17) . . ?
H24E C248 H24F 108.0 . . ?
C249 C248 Rb4 92.2(13) . . ?
C249 C248 H24E 109.3 . . ?
C249 C248 H24F 109.3 . . ?
O76 C249 C248 100.0(17) . . ?
O76 C249 H24G 111.8 . . ?
O76 C249 H24H 111.8 . . ?
C248 C249 H24G 111.8 . . ?
C248 C249 H24H 111.8 . . ?
H24G C249 H24H 109.5 . . ?
O72 C242 H24I 109.3 . . ?
O72 C242 H24J 109.3 . . ?
O72 C242 C243 112(2) . . ?
H24I C242 H24J 108.0 . . ?
C243 C242 H24I 109.3 . . ?
C243 C242 H24J 109.3 . . ?
O73 C243 C242 119(3) . . ?
O73 C243 H24K 107.6 . . ?
O73 C243 H24L 107.6 . . ?
C242 C243 H24K 107.6 . . ?
C242 C243 H24L 107.6 . . ?
H24K C243 H24L 107.1 . . ?
Rb4 C241 H24M 105.7 . . ?
Rb4 C241 H24N 142.9 . . ?
O72 C241 Rb4 43.1(11) . . ?
O72 C241 H24M 109.6 . . ?
O72 C241 H24N 109.6 . . ?
O72 C241 C240 110(3) . . ?
H24M C241 H24N 108.1 . . ?
C240 C241 Rb4 72.0(16) . . ?
C240 C241 H24M 109.6 . . ?
C240 C241 H24N 109.6 . . ?
Rb4 C246 H24O 153.9 . . ?
Rb4 C246 H24P 94.2 . . ?
O74 C246 Rb4 48.2(13) . . ?
O74 C246 H24O 109.7 . . ?
O74 C246 H24P 109.7 . . ?
O74 C246 C247 110(2) . . ?
H24O C246 H24P 108.2 . . ?
C247 C246 Rb4 73.4(14) . . ?
C247 C246 H24O 109.7 . . ?
C247 C246 H24P 109.7 . . ?
Rb4 C240 H24Q 85.9 . . ?
Rb4 C240 H24R 158.4 . . ?
O77 C240 Rb4 51.6(13) . . ?
O77 C240 C241 121(3) . . ?
O77 C240 H24Q 107.1 . . ?
O77 C240 H24R 107.1 . . ?
C241 C240 Rb4 84.8(16) . . ?
C241 C240 H24Q 107.1 . . ?
C241 C240 H24R 107.1 . . ?
H24Q C240 H24R 106.8 . . ?
Rb4 C247 H24S 162.2 . . ?
Rb4 C247 H24T 75.7 . . ?
O75 C247 Rb4 52.5(12) . . ?
O75 C247 C246 104(2) . . ?
O75 C247 H24S 111.0 . . ?
O75 C247 H24T 111.0 . . ?
C246 C247 Rb4 81.9(15) . . ?
C246 C247 H24S 111.0 . . ?
C246 C247 H24T 111.0 . . ?
H24S C247 H24T 109.0 . . ?
O76 C250 H25O 107.9 . . ?
O76 C250 H25P 107.9 . . ?
O76 C250 C251 118(3) . . ?
H25O C250 H25P 107.2 . . ?
C251 C250 H25O 107.9 . . ?
C251 C250 H25P 107.9 . . ?
Rb4 C251 H25Q 158.7 . . ?
Rb4 C251 H25R 79.6 . . ?
O77 C251 Rb4 48.2(11) . . ?
O77 C251 C250 103(3) . . ?
O77 C251 H25Q 111.1 . . ?
O77 C251 H25R 111.1 . . ?
C250 C251 Rb4 82.2(16) . . ?
C250 C251 H25Q 111.1 . . ?
C250 C251 H25R 111.1 . . ?
H25Q C251 H25R 109.1 . . ?
C73 O22 C77 110.9(18) . . ?
C78 C77 H77A 112.0 . . ?
C78 C77 H77B 112.0 . . ?
O22 C77 C78 99(2) . . ?
O22 C77 H77A 112.0 . . ?
O22 C77 H77B 112.0 . . ?
H77A C77 H77B 109.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C73 O23 C75 102.9(12) . . ?
C76 C75 C74 118.5(14) . . ?
C76 C75 O23 109.8(14) . . ?
C76 C75 H75 109.2 . . ?
C74 C75 H75 109.2 . . ?
O23 C75 C74 100.4(12) . . ?
O23 C75 H75 109.2 . . ?
C266 C267 H26I 109.5 . . ?
C266 C267 H26J 109.5 . . ?
C266 C267 H26K 109.5 . . ?
H26I C267 H26J 109.5 . . ?
H26I C267 H26K 109.5 . . ?
H26J C267 H26K 109.5 . . ?
O83 C252 C253 114(2) . . ?
O83 C252 H25S 108.8 . . ?
O83 C252 H25T 108.8 . . ?
C253 C252 H25S 108.8 . . ?
C253 C252 H25T 108.8 . . ?
H25S C252 H25T 107.6 . . ?
O83 C263 C262 96(3) . . ?
O83 C263 H26L 112.6 . . ?
O83 C263 H26M 112.6 . . ?
C262 C263 H26L 112.6 . . ?
C262 C263 H26M 112.6 . . ?
H26L C263 H26M 110.1 . . ?
C272 O93 C274 112.6(9) . . ?
O93 C274 H274 109.7 . . ?
O93 C274 C273 101.2(8) . . ?
C275 C274 O93 111.3(8) . . ?
C275 C274 H274 109.7 . . ?
C275 C274 C273 114.8(9) . . ?
C273 C274 H274 109.7 . . ?
C280 O99 C282 105.5(18) . . ?
C274 C275 H27A 109.5 . . ?
C274 C275 H27B 109.5 . . ?
C274 C275 H27C 109.5 . . ?
H27A C275 H27B 109.5 . . ?
H27A C275 H27C 109.5 . . ?
H27B C275 H27C 109.5 . . ?
H26N C269 H26O 109.0 . . ?
C270 C269 H26N 111.1 . . ?
C270 C269 H26O 111.1 . . ?
C270 C269 O89 103.5(15) . . ?
O89 C269 H26N 111.1 . . ?
O89 C269 H26O 111.1 . . ?
C278 O96 C276 112(2) . . ?
C269 C270 H270 104.8 . . ?
C269 C270 O90 103.1(19) . . ?
C269 C270 C271 120(2) . . ?
O90 C270 H270 104.8 . . ?
C271 C270 H270 104.8 . . ?
C271 C270 O90 117.9(17) . . ?
H28A C283 H28B 109.5 . . ?
H28A C283 H28C 109.5 . . ?
H28B C283 H28C 109.5 . . ?
C282 C283 H28A 109.5 . . ?
C282 C283 H28B 109.5 . . ?
C282 C283 H28C 109.5 . . ?
O99 C282 C283 102(2) . . ?
O99 C282 H282 109.5 . . ?
C283 C282 H282 109.5 . . ?
C281 C282 O99 110(2) . . ?
C281 C282 C283 116(3) . . ?
C281 C282 H282 109.5 . . ?
C280 O98 C281 115(3) . . ?
C273 O92 C272 108.0(10) . . ?
C274 C273 H27D 110.8 . . ?
C274 C273 H27E 110.8 . . ?
O92 C273 C274 104.8(8) . . ?
O92 C273 H27D 110.8 . . ?
O92 C273 H27E 110.8 . . ?
H27D C273 H27E 108.9 . . ?
O93 C272 O92 112.8(12) . . ?
O93 C272 O91 131.6(15) . . ?
O91 C272 O92 115.2(15) . . ?
O98 C280 O99 107(2) . . ?
O97 C280 O99 118(2) . . ?
O97 C280 O98 124(3) . . ?
C268 O90 C270 118.6(17) . . ?
C282 C281 O98 99(3) . . ?
C282 C281 H28D 111.9 . . ?
C282 C281 H28E 111.9 . . ?
O98 C281 H28D 111.9 . . ?
O98 C281 H28E 111.9 . . ?
H28D C281 H28E 109.6 . . ?
O96 C276 O95 94.8(19) . . ?
O94 C276 O96 129(3) . . ?
O94 C276 O95 133(3) . . ?
C269 O89 C268 126.0(19) . . ?
C276 O95 C277 127(2) . . ?
O95 C277 H27I 114.9 . . ?
O95 C277 H27J 114.9 . . ?
O95 C277 C278 82.5(19) . . ?
H27I C277 H27J 111.9 . . ?
C278 C277 H27I 114.9 . . ?
C278 C277 H27J 114.9 . . ?
C270 C271 H27F 109.5 . . ?
C270 C271 H27G 109.5 . . ?
C270 C271 H27H 109.5 . . ?
H27F C271 H27G 109.5 . . ?
H27F C271 H27H 109.5 . . ?
H27G C271 H27H 109.5 . . ?
O96 C278 C277 109.8(16) . . ?
O96 C278 H278 114.7 . . ?
O96 C278 C279 98.5(19) . . ?
C277 C278 H278 114.7 . . ?
C279 C278 C277 103(2) . . ?
C279 C278 H278 114.7 . . ?
C278 C279 H27K 109.5 . . ?
C278 C279 H27L 109.5 . . ?
C278 C279 H27M 109.5 . . ?
H27K C279 H27L 109.5 . . ?
H27K C279 H27M 109.5 . . ?
H27L C279 H27M 109.5 . . ?
O88 C268 O90 145(2) . . ?
O88 C268 O89 128(2) . . ?
O89 C268 O90 86.3(16) . . ?

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
Rb1 O19 C73 O21 -15(4) . . . . ?
Rb1 O19 C73 O20 137(2) . . . . ?
Rb1 O19 C73 O22 -166(2) . . . . ?
Rb1 O19 C73 O23 -31(3) . . . . ?
Rb1 O3 C19 N2 119.2(5) . . . . ?
Rb1 O3 C19 C17 -60.8(7) . . . . ?
Rb1 O5 C27 N3 -90.5(6) . . . . ?
Rb1 O5 C27 C29 85.7(6) . . . . ?
Rb1 O13 C62 C61 24.9(7) . . . . ?
Rb1 O13 C63 C64 -29.5(7) . . . . ?
Rb1 O14 C64 C63 -67.4(6) . . . . ?
Rb1 O14 C65 C66 69.4(6) . . . . ?
Rb1 O15 C66 C65 30.9(9) . . . . ?
Rb1 O15 C67 C68 -29.2(9) . . . . ?
Rb1 O16 C68 C67 -68.9(6) . . . . ?
Rb1 O16 C69 C70 67.1(5) . . . . ?
Rb1 O17 C70 C69 31.5(7) . . . . ?
Rb1 O17 C71 C72 -30.6(8) . . . . ?
Rb1 O18 C61 C62 68.3(6) . . . . ?
Rb1 O18 C72 C71 -70.7(5) . . . . ?
Rb1 C61 C62 O13 -16.8(5) . . . . ?
Rb1 C65 C66 O15 -20.3(6) . . . . ?
Rb1 C69 C70 O17 -21.5(5) . . . . ?
Rb2 O42 C152 O44 -43(2) . . . . ?
Rb2 O42 C152 O43 134.1(18) . . . . ?
Rb2 O26 C98 N8 124.1(6) . . . . ?
Rb2 O26 C98 C96 -53.9(9) . . . . ?
Rb2 O28 C106 N9 -92.3(6) . . . . ?
Rb2 O28 C106 C108 86.8(6) . . . . ?
Rb2 O36 C141 C140 21.8(10) . . . . ?
Rb2 O36 C142 C143 -30.6(7) . . . . ?
Rb2 O37 C143 C142 -64.7(6) . . . . ?
Rb2 O37 C144 C145 70.4(6) . . . . ?
Rb2 O38 C145 C144 20.8(10) . . . . ?
Rb2 O38 C146 C147 -29.9(11) . . . . ?
Rb2 O39 C147 C146 -67.6(7) . . . . ?
Rb2 O39 C148 C149 64.8(8) . . . . ?
Rb2 O40 C149 C148 34.2(10) . . . . ?
Rb2 O40 C150 C151 -25.2(11) . . . . ?
Rb2 O41 C140 C141 65.6(7) . . . . ?
Rb2 O41 C151 C150 -66.3(9) . . . . ?
Rb2 C140 C141 O36 -14.3(6) . . . . ?
Rb2 C144 C145 O38 -14.3(7) . . . . ?
Rb3 O67 C219 N16 -84.3(14) . . . . ?
Rb3 O67 C219 C217 96.0(14) . . . . ?
Rb3 O69 C227 N17 119.3(6) . . . . ?
Rb3 O69 C227 C229 -59.4(10) . . . . ?
Rb3 O84 C264 O86 -12(7) . . . . ?
Rb3 O84 C264 O85 -171(4) . . . . ?
Rb3 O82 C261 C260 49(3) . . . . ?
Rb3 O82 C262 C263 20(5) . . . . ?
Rb3 O81 C260 C261 62.5(19) . . . . ?
Rb3 O81 C259 C258 -65(2) . . . . ?
Rb3 O100 C257 C256 14(3) . . . . ?
Rb3 O100 C258 C259 -23(3) . . . . ?
Rb3 O79 C255 C254 -47(3) . . . . ?
Rb3 O79 C256 C257 65(3) . . . . ?
Rb3 O78 C253 C252 26(3) . . . . ?
Rb3 O78 C254 C255 -26(3) . . . . ?
Rb3 O83 C252 C253 62(3) . . . . ?
Rb3 O83 C263 C262 46(3) . . . . ?
Rb3 C262 C263 O83 -27(2) . . . . ?
Rb4 O65 C207 N15 125.1(13) . . . . ?
Rb4 O65 C207 C209 -54(2) . . . . ?
Rb4 O63 C199 N14 -79.1(11) . . . . ?
Rb4 O63 C199 C197 96.8(10) . . . . ?
Rb4 O74 C245 C244 35(4) . . . . ?
Rb4 O74 C246 C247 -43(3) . . . . ?
Rb4 O73 C244 C245 72(2) . . . . ?
Rb4 O73 C243 C242 -58(3) . . . . ?
Rb4 O72 C242 C243 -20(3) . . . . ?
Rb4 O72 C241 C240 28(3) . . . . ?
Rb4 O77 C240 C241 53(3) . . . . ?
Rb4 O77 C251 C250 -67(2) . . . . ?
Rb4 O76 C249 C248 42.3(15) . . . . ?
Rb4 O76 C250 C251 -30(3) . . . . ?
Rb4 O75 C248 C249 74.0(17) . . . . ?
Rb4 O75 C247 C246 -68.3(19) . . . . ?
Rb4 C244 C245 O74 -23(2) . . . . ?
Rb4 C248 C249 O76 -32.2(13) . . . . ?
Rb4 C241 C240 O77 -39(2) . . . . ?
Rb4 C246 C247 O75 48.1(16) . . . . ?
Rb5 O45 C158 C159 -64.7(6) . . . . ?
Rb5 O45 C157 C156 66.8(7) . . . . ?
Rb5 O46 C159 C158 -28.3(8) . . . . ?
Rb5 O46 C160 C161 31.6(8) . . . . ?
Rb5 O47 C161 C160 71.0(5) . . . . ?
Rb5 O47 C162 C163 -69.4(7) . . . . ?
Rb5 O48 C163 C162 -31.0(8) . . . . ?
Rb5 O48 C164 C165 27.3(9) . . . . ?
Rb5 O49 C165 C164 67.8(8) . . . . ?
Rb5 O49 C166 C167 -75.9(6) . . . . ?
Rb5 O50 C167 C166 -30.8(9) . . . . ?
Rb5 O50 C156 C157 32.3(9) . . . . ?
Rb5 C158 C159 O46 19.2(5) . . . . ?
Rb5 C162 C163 O48 22.1(6) . . . . ?
Rb5 C166 C167 O50 20.1(6) . . . . ?
Rb6 O8 C40 N4 -57.9(11) . . . . ?
Rb6 O8 C40 C38 124.3(7) . . . . ?
Rb6 O10 C48 N5 104.2(15) . . . . ?
Rb6 O10 C48 C50 -75.2(17) . . . . ?
Rb7 O25 C87 N7 116.6(9) . . . . ?
Rb7 O25 C87 C89 -59.9(11) . . . . ?
Rb7 O35 C139 N12 -57(2) . . . . ?
Rb7 O35 C139 C137 120(2) . . . . ?
O1 C7 C9 C11 0.3(7) . . . . ?
O1 C7 C9 C12 -178.4(5) . . . . ?
O2 C8 C10 C12 -167.4(5) . . . . ?
O2 C8 C10 C13 9.7(7) . . . . ?
O19 C73 O22 C77 172.1(16) . . . . ?
O19 C73 O23 C75 -165.7(9) . . . . ?
O44 C154 C153 O43 18.7(8) . . . . ?
O21 C78 C77 O22 -16(3) . . . . ?
O21 C73 O22 C77 15(3) . . . . ?
O20 C74 C75 C76 150.2(14) . . . . ?
O20 C74 C75 O23 30.8(14) . . . . ?
O20 C73 O23 C75 25.4(14) . . . . ?
O5 C27 C29 C31 -0.9(7) . . . . ?
O5 C27 C29 C32 176.0(5) . . . . ?
O6 C28 C30 C32 -174.9(5) . . . . ?
O6 C28 C30 C33 2.7(8) . . . . ?
O9 C47 C49 C51 2.8(7) . . . . ?
O9 C47 C49 C52 -177.5(5) . . . . ?
O10 C48 C50 C52 -173.5(5) . . . . ?
O10 C48 C50 C53 5.7(7) . . . . ?
O13 C63 C64 Rb1 20.1(5) . . . . ?
O13 C63 C64 O14 66.8(7) . . . . ?
O14 C65 C66 O15 -68.3(8) . . . . ?
O15 C67 C68 Rb1 19.6(6) . . . . ?
O15 C67 C68 O16 68.8(8) . . . . ?
O16 C69 C70 O17 -68.2(7) . . . . ?
O17 C71 C72 Rb1 20.7(5) . . . . ?
O17 C71 C72 O18 70.4(7) . . . . ?
O18 C61 C62 O13 -65.1(7) . . . . ?
O24 C86 C88 C90 1.4(8) . . . . ?
O24 C86 C88 C91 -178.6(5) . . . . ?
O25 C87 C89 C91 -177.9(6) . . . . ?
O25 C87 C89 C92 3.8(9) . . . . ?
O28 C106 C108 C110 -5.9(8) . . . . ?
O28 C106 C108 C111 178.1(5) . . . . ?
O29 C107 C109 C111 -175.3(5) . . . . ?
O29 C107 C109 C112 8.3(9) . . . . ?
O32 C126 C128 C130 7.4(9) . . . . ?
O32 C126 C128 C131 -175.2(5) . . . . ?
O33 C127 C129 C131 -166.6(6) . . . . ?
O33 C127 C129 C132 10.4(9) . . . . ?
O36 C142 C143 Rb2 20.8(5) . . . . ?
O36 C142 C143 O37 66.3(8) . . . . ?
O37 C144 C145 O38 -63.6(9) . . . . ?
O38 C146 C147 Rb2 19.5(8) . . . . ?
O38 C146 C147 O39 67.9(10) . . . . ?
O39 C148 C149 O40 -66.3(10) . . . . ?
O40 C150 C151 Rb2 17.6(8) . . . . ?
O40 C150 C151 O41 64.0(11) . . . . ?
O41 C140 C141 O36 -60.1(9) . . . . ?
O64 C206 C208 C210 -0.1(15) . . . . ?
O64 C206 C208 C211 178.3(9) . . . . ?
O65 C207 C209 C211 -177.1(9) . . . . ?
O65 C207 C209 C212 4.7(14) . . . . ?
O68 C226 C228 C230 1.0(9) . . . . ?
O68 C226 C228 C231 177.5(6) . . . . ?
O69 C227 C229 C231 -176.4(6) . . . . ?
O69 C227 C229 C232 0.5(10) . . . . ?
O60 C186 C188 C190 -2.8(8) . . . . ?
O60 C186 C188 C191 178.4(5) . . . . ?
O61 C187 C189 C191 -178.9(5) . . . . ?
O61 C187 C189 C192 2.0(7) . . . . ?
O45 C158 C159 O46 65.7(8) . . . . ?
O46 C160 C161 Rb5 -21.2(5) . . . . ?
O46 C160 C161 O47 -71.3(7) . . . . ?
O47 C162 C163 O48 70.6(8) . . . . ?
O48 C164 C165 O49 -66.5(10) . . . . ?
O49 C166 C167 O50 75.5(8) . . . . ?
O50 C156 C157 Rb5 -21.6(6) . . . . ?
O50 C156 C157 O45 -70.5(9) . . . . ?
N1 C7 C9 C11 180.0(4) . . . . ?
N1 C7 C9 C12 1.3(7) . . . . ?
N1 C8 C10 C12 11.1(6) . . . . ?
N1 C8 C10 C13 -171.7(5) . . . . ?
N2 C21 C22 C23 178.8(5) . . . . ?
N2 C21 C26 N3 -54.8(6) . . . . ?
N2 C21 C26 C25 -178.4(5) . . . . ?
N3 C27 C29 C31 175.5(4) . . . . ?
N3 C27 C29 C32 -7.6(7) . . . . ?
N3 C28 C30 C32 6.1(7) . . . . ?
N3 C28 C30 C33 -176.3(5) . . . . ?
N4 C41 C42 C43 167.6(5) . . . . ?
N4 C41 C46 N5 -44.4(7) . . . . ?
N4 C41 C46 C45 -171.2(5) . . . . ?
N5 C47 C49 C51 -179.3(4) . . . . ?
N5 C47 C49 C52 0.3(7) . . . . ?
N5 C48 C50 C52 7.0(6) . . . . ?
N5 C48 C50 C53 -173.7(4) . . . . ?
N6 C1 C2 C3 172.5(5) . . . . ?
N6 C1 C6 N1 -45.9(7) . . . . ?
N6 C1 C6 C5 -170.2(5) . . . . ?
N7 C86 C88 C90 -176.9(5) . . . . ?
N7 C86 C88 C91 3.1(7) . . . . ?
N7 C87 C89 C91 5.4(7) . . . . ?
N7 C87 C89 C92 -172.9(5) . . . . ?
N8 C100 C101 C102 172.2(6) . . . . ?
N8 C100 C105 N9 -46.0(7) . . . . ?
N8 C100 C105 C104 -170.8(5) . . . . ?
N9 C106 C108 C110 173.2(5) . . . . ?
N9 C106 C108 C111 -2.7(7) . . . . ?
N9 C107 C109 C111 -0.3(7) . . . . ?
N9 C107 C109 C112 -176.6(5) . . . . ?
N10 C120 C121 C122 174.4(8) . . . . ?
N10 C120 C125 N11 -45.6(10) . . . . ?
N10 C120 C125 C124 -173.7(7) . . . . ?
N11 C126 C128 C130 -178.9(5) . . . . ?
N11 C126 C128 C131 -1.6(8) . . . . ?
N11 C127 C129 C131 10.2(8) . . . . ?
N11 C127 C129 C132 -172.8(5) . . . . ?
N12 C80 C81 C82 179.5(6) . . . . ?
N12 C80 C85 N7 -52.6(7) . . . . ?
N12 C80 C85 C84 -178.4(5) . . . . ?
N15 C206 C208 C210 175.1(8) . . . . ?
N15 C206 C208 C211 -6.5(12) . . . . ?
N15 C207 C209 C211 3.7(12) . . . . ?
N15 C207 C209 C212 -174.5(7) . . . . ?
N16 C220 C221 C222 170.4(9) . . . . ?
N16 C220 C225 N17 -55.7(10) . . . . ?
N16 C220 C225 C224 -179.1(6) . . . . ?
N17 C226 C228 C230 176.9(6) . . . . ?
N17 C226 C228 C231 -6.6(9) . . . . ?
N17 C227 C229 C231 4.9(9) . . . . ?
N17 C227 C229 C232 -178.2(6) . . . . ?
N18 C180 C181 C182 174.7(5) . . . . ?
N18 C180 C185 N13 -50.4(6) . . . . ?
N18 C180 C185 C184 -175.7(5) . . . . ?
N13 C186 C188 C190 180.0(4) . . . . ?
N13 C186 C188 C191 1.1(7) . . . . ?
N13 C187 C189 C191 1.0(6) . . . . ?
N13 C187 C189 C192 -178.1(5) . . . . ?
N14 C200 C201 C202 179.0(9) . . . . ?
N14 C200 C205 N15 -47.0(11) . . . . ?
N14 C200 C205 C204 -174.9(8) . . . . ?
C1 N6 C59 O11 2.4(7) . . . . ?
C1 N6 C59 C57 180.0(4) . . . . ?
C1 N6 C60 O12 2.6(7) . . . . ?
C1 N6 C60 C58 -176.2(4) . . . . ?
C1 C2 C3 C4 58.1(8) . . . . ?
C155 C154 C153 O43 151.1(7) . . . . ?
C2 C1 C6 N1 -173.6(5) . . . . ?
C2 C1 C6 C5 62.2(7) . . . . ?
C2 C3 C4 C5 -59.1(8) . . . . ?
C154 O44 C152 O42 -172.1(7) . . . . ?
C154 O44 C152 O43 11.0(8) . . . . ?
C78 O21 C73 O19 175(2) . . . . ?
C78 O21 C73 O22 -31(4) . . . . ?
C3 C4 C5 C6 60.3(8) . . . . ?
C153 O43 C152 O42 -175.2(7) . . . . ?
C153 O43 C152 O44 2.1(8) . . . . ?
C74 O20 C73 O19 -174.3(8) . . . . ?
C74 O20 C73 O23 -5.0(12) . . . . ?
C4 C5 C6 N1 173.5(5) . . . . ?
C4 C5 C6 C1 -62.5(7) . . . . ?
C152 O44 C154 C155 -153.7(7) . . . . ?
C152 O44 C154 C153 -19.0(8) . . . . ?
C152 O43 C153 C154 -13.7(8) . . . . ?
C73 O21 C78 C77 33(5) . . . . ?
C73 O21 C78 C79 169(4) . . . . ?
C73 O20 C74 C75 -17.1(12) . . . . ?
C73 O22 C77 C78 5(3) . . . . ?
C73 O23 C75 C76 -158.7(13) . . . . ?
C73 O23 C75 C74 -33.2(14) . . . . ?
C6 N1 C7 O1 0.0(7) . . . . ?
C6 N1 C7 C9 -179.7(4) . . . . ?
C6 N1 C8 O2 -7.6(7) . . . . ?
C6 N1 C8 C10 173.9(4) . . . . ?
C6 C1 C2 C3 -58.3(7) . . . . ?
C7 N1 C6 C1 134.7(5) . . . . ?
C7 N1 C6 C5 -102.2(6) . . . . ?
C7 N1 C8 O2 164.7(5) . . . . ?
C7 N1 C8 C10 -13.8(7) . . . . ?
C7 C9 C11 C14 -176.8(5) . . . . ?
C7 C9 C12 C10 -3.3(7) . . . . ?
C7 C9 C12 C15 176.6(4) . . . . ?
C8 N1 C6 C1 -52.4(6) . . . . ?
C8 N1 C6 C5 70.7(6) . . . . ?
C8 N1 C7 O1 -172.4(5) . . . . ?
C8 N1 C7 C9 7.9(7) . . . . ?
C8 C10 C12 C9 -2.9(7) . . . . ?
C8 C10 C12 C15 177.2(4) . . . . ?
C8 C10 C13 C16 -179.0(5) . . . . ?
C9 C11 C14 C17 -0.8(7) . . . . ?
C9 C12 C15 C17 1.2(7) . . . . ?
C9 C12 C15 C18 -178.3(4) . . . . ?
C10 C12 C15 C17 -178.9(4) . . . . ?
C10 C12 C15 C18 1.6(7) . . . . ?
C10 C13 C16 C18 2.1(7) . . . . ?
C11 C9 C12 C10 178.0(4) . . . . ?
C11 C9 C12 C15 -2.1(7) . . . . ?
C11 C14 C17 C15 -0.1(7) . . . . ?
C11 C14 C17 C19 178.0(5) . . . . ?
C12 C9 C11 C14 1.8(7) . . . . ?
C12 C10 C13 C16 -1.9(7) . . . . ?
C12 C15 C17 C14 -0.1(7) . . . . ?
C12 C15 C17 C19 -178.2(4) . . . . ?
C12 C15 C18 C16 -1.5(7) . . . . ?
C12 C15 C18 C20 178.1(4) . . . . ?
C13 C10 C12 C9 179.9(4) . . . . ?
C13 C10 C12 C15 0.0(7) . . . . ?
C13 C16 C18 C15 -0.4(7) . . . . ?
C13 C16 C18 C20 -180.0(5) . . . . ?
C14 C17 C19 O3 2.1(7) . . . . ?
C14 C17 C19 N2 -178.0(4) . . . . ?
C15 C17 C19 O3 -179.8(5) . . . . ?
C15 C17 C19 N2 0.1(7) . . . . ?
C15 C18 C20 O4 177.8(5) . . . . ?
C15 C18 C20 N2 0.0(7) . . . . ?
C16 C18 C20 O4 -2.6(7) . . . . ?
C16 C18 C20 N2 179.6(4) . . . . ?
C17 C15 C18 C16 179.1(4) . . . . ?
C17 C15 C18 C20 -1.3(7) . . . . ?
C18 C15 C17 C14 179.4(5) . . . . ?
C18 C15 C17 C19 1.3(7) . . . . ?
C19 N2 C20 O4 -176.4(4) . . . . ?
C19 N2 C20 C18 1.4(7) . . . . ?
C19 N2 C21 C22 67.0(6) . . . . ?
C19 N2 C21 C26 -57.1(6) . . . . ?
C20 N2 C19 O3 178.5(4) . . . . ?
C20 N2 C19 C17 -1.4(7) . . . . ?
C20 N2 C21 C22 -109.7(5) . . . . ?
C20 N2 C21 C26 126.1(5) . . . . ?
C21 N2 C19 O3 2.0(7) . . . . ?
C21 N2 C19 C17 -177.9(4) . . . . ?
C21 N2 C20 O4 0.3(7) . . . . ?
C21 N2 C20 C18 178.1(4) . . . . ?
C21 C22 C23 C24 57.5(7) . . . . ?
C22 C21 C26 N3 -178.2(5) . . . . ?
C22 C21 C26 C25 58.3(7) . . . . ?
C22 C23 C24 C25 -60.3(8) . . . . ?
C23 C24 C25 C26 61.3(7) . . . . ?
C24 C25 C26 N3 175.2(5) . . . . ?
C24 C25 C26 C21 -59.7(7) . . . . ?
C26 N3 C27 O5 5.8(7) . . . . ?
C26 N3 C27 C29 -170.7(4) . . . . ?
C26 N3 C28 O6 -7.4(7) . . . . ?
C26 N3 C28 C30 171.6(4) . . . . ?
C26 C21 C22 C23 -56.3(7) . . . . ?
C27 N3 C26 C21 133.1(5) . . . . ?
C27 N3 C26 C25 -103.1(5) . . . . ?
C27 N3 C28 O6 167.2(4) . . . . ?
C27 N3 C28 C30 -13.7(7) . . . . ?
C27 C29 C31 C34 -178.1(4) . . . . ?
C27 C29 C32 C30 1.0(8) . . . . ?
C27 C29 C32 C35 178.0(5) . . . . ?
C28 N3 C26 C21 -51.8(6) . . . . ?
C28 N3 C26 C25 71.9(6) . . . . ?
C28 N3 C27 O5 -169.2(5) . . . . ?
C28 N3 C27 C29 14.3(7) . . . . ?
C28 C30 C32 C29 0.1(8) . . . . ?
C28 C30 C32 C35 -177.0(5) . . . . ?
C28 C30 C33 C36 178.0(5) . . . . ?
C29 C31 C34 C37 -2.9(7) . . . . ?
C29 C32 C35 C37 3.0(7) . . . . ?
C29 C32 C35 C38 178.4(5) . . . . ?
C30 C32 C35 C37 -179.8(5) . . . . ?
C30 C32 C35 C38 -4.5(8) . . . . ?
C30 C33 C36 C38 2.5(9) . . . . ?
C31 C29 C32 C30 177.7(5) . . . . ?
C31 C29 C32 C35 -5.3(8) . . . . ?
C31 C34 C37 C35 0.9(7) . . . . ?
C31 C34 C37 C39 180.0(4) . . . . ?
C32 C29 C31 C34 5.1(7) . . . . ?
C32 C30 C33 C36 -4.5(9) . . . . ?
C32 C35 C37 C34 -0.9(7) . . . . ?
C32 C35 C37 C39 -180.0(4) . . . . ?
C32 C35 C38 C36 2.6(8) . . . . ?
C32 C35 C38 C40 -179.5(5) . . . . ?
C33 C30 C32 C29 -177.5(5) . . . . ?
C33 C30 C32 C35 5.4(8) . . . . ?
C33 C36 C38 C35 -1.5(9) . . . . ?
C33 C36 C38 C40 -179.3(6) . . . . ?
C34 C37 C39 O7 -0.3(7) . . . . ?
C34 C37 C39 N4 -178.5(5) . . . . ?
C35 C37 C39 O7 178.7(5) . . . . ?
C35 C37 C39 N4 0.6(7) . . . . ?
C35 C38 C40 O8 176.6(6) . . . . ?
C35 C38 C40 N4 -1.2(8) . . . . ?
C36 C38 C40 O8 -5.6(9) . . . . ?
C36 C38 C40 N4 176.6(5) . . . . ?
C37 C35 C38 C36 177.9(5) . . . . ?
C37 C35 C38 C40 -4.2(8) . . . . ?
C38 C35 C37 C34 -176.4(5) . . . . ?
C38 C35 C37 C39 4.5(7) . . . . ?
C39 N4 C40 O8 -171.1(5) . . . . ?
C39 N4 C40 C38 6.7(8) . . . . ?
C39 N4 C41 C42 70.3(6) . . . . ?
C39 N4 C41 C46 -55.9(6) . . . . ?
C40 N4 C39 O7 175.7(5) . . . . ?
C40 N4 C39 C37 -6.3(7) . . . . ?
C40 N4 C41 C42 -102.0(6) . . . . ?
C40 N4 C41 C46 131.8(5) . . . . ?
C41 N4 C39 O7 3.8(7) . . . . ?
C41 N4 C39 C37 -178.1(4) . . . . ?
C41 N4 C40 O8 0.8(8) . . . . ?
C41 N4 C40 C38 178.6(5) . . . . ?
C41 C42 C43 C44 61.2(7) . . . . ?
C42 C41 C46 N5 -172.2(5) . . . . ?
C42 C41 C46 C45 61.0(6) . . . . ?
C42 C43 C44 C45 -57.2(8) . . . . ?
C43 C44 C45 C46 55.8(8) . . . . ?
C44 C45 C46 N5 173.6(5) . . . . ?
C44 C45 C46 C41 -57.3(7) . . . . ?
C46 N5 C47 O9 0.2(6) . . . . ?
C46 N5 C47 C49 -177.7(4) . . . . ?
C46 N5 C48 O10 -5.2(7) . . . . ?
C46 N5 C48 C50 174.3(4) . . . . ?
C46 C41 C42 C43 -64.5(7) . . . . ?
C47 N5 C46 C41 136.8(5) . . . . ?
C47 N5 C46 C45 -97.6(6) . . . . ?
C47 N5 C48 O10 169.0(5) . . . . ?
C47 N5 C48 C50 -11.6(7) . . . . ?
C47 C49 C51 C54 -177.0(4) . . . . ?
C47 C49 C52 C50 -4.3(7) . . . . ?
C47 C49 C52 C55 178.1(4) . . . . ?
C48 N5 C46 C41 -48.6(6) . . . . ?
C48 N5 C46 C45 77.0(6) . . . . ?
C48 N5 C47 O9 -174.0(4) . . . . ?
C48 N5 C47 C49 8.1(7) . . . . ?
C48 C50 C52 C49 0.4(7) . . . . ?
C48 C50 C52 C55 178.0(4) . . . . ?
C48 C50 C53 C56 -177.2(5) . . . . ?
C49 C51 C54 C57 -2.6(8) . . . . ?
C49 C52 C55 C57 0.1(7) . . . . ?
C49 C52 C55 C58 177.9(4) . . . . ?
C50 C52 C55 C57 -177.5(4) . . . . ?
C50 C52 C55 C58 0.3(7) . . . . ?
C50 C53 C56 C58 -1.9(7) . . . . ?
C51 C49 C52 C50 175.4(4) . . . . ?
C51 C49 C52 C55 -2.3(7) . . . . ?
C51 C54 C57 C55 0.5(8) . . . . ?
C51 C54 C57 C59 -179.6(5) . . . . ?
C52 C49 C51 C54 3.4(7) . . . . ?
C52 C50 C53 C56 2.0(7) . . . . ?
C52 C55 C57 C54 0.7(7) . . . . ?
C52 C55 C57 C59 -179.2(4) . . . . ?
C52 C55 C58 C56 -0.1(7) . . . . ?
C52 C55 C58 C60 -177.1(4) . . . . ?
C53 C50 C52 C49 -178.8(4) . . . . ?
C53 C50 C52 C55 -1.2(7) . . . . ?
C53 C56 C58 C55 0.9(7) . . . . ?
C53 C56 C58 C60 177.9(4) . . . . ?
C54 C57 C59 O11 -3.7(7) . . . . ?
C54 C57 C59 N6 178.7(5) . . . . ?
C55 C57 C59 O11 176.2(4) . . . . ?
C55 C57 C59 N6 -1.4(7) . . . . ?
C55 C58 C60 O12 175.1(5) . . . . ?
C55 C58 C60 N6 -6.0(7) . . . . ?
C56 C58 C60 O12 -1.8(7) . . . . ?
C56 C58 C60 N6 177.0(4) . . . . ?
C57 C55 C58 C56 177.6(4) . . . . ?
C57 C55 C58 C60 0.7(7) . . . . ?
C58 C55 C57 C54 -177.0(5) . . . . ?
C58 C55 C57 C59 3.1(7) . . . . ?
C59 N6 C1 C2 65.1(6) . . . . ?
C59 N6 C1 C6 -61.5(6) . . . . ?
C59 N6 C60 O12 -173.3(5) . . . . ?
C59 N6 C60 C58 7.9(7) . . . . ?
C60 N6 C1 C2 -110.9(5) . . . . ?
C60 N6 C1 C6 122.4(5) . . . . ?
C60 N6 C59 O11 178.2(4) . . . . ?
C60 N6 C59 C57 -4.2(7) . . . . ?
C61 O18 C72 Rb1 -111.5(5) . . . . ?
C61 O18 C72 C71 177.8(5) . . . . ?
C62 O13 C63 C64 176.5(6) . . . . ?
C63 O13 C62 C61 178.7(6) . . . . ?
C64 O14 C65 Rb1 114.9(5) . . . . ?
C64 O14 C65 C66 -175.7(6) . . . . ?
C65 O14 C64 Rb1 -113.7(5) . . . . ?
C65 O14 C64 C63 178.9(6) . . . . ?
C66 O15 C67 C68 -177.0(7) . . . . ?
C67 O15 C66 C65 178.6(8) . . . . ?
C68 O16 C69 Rb1 111.9(5) . . . . ?
C68 O16 C69 C70 179.0(5) . . . . ?
C69 O16 C68 Rb1 -114.0(5) . . . . ?
C69 O16 C68 C67 177.0(6) . . . . ?
C70 O17 C71 C72 -177.9(6) . . . . ?
C71 O17 C70 C69 179.2(6) . . . . ?
C72 O18 C61 Rb1 111.8(5) . . . . ?
C72 O18 C61 C62 -179.8(6) . . . . ?
C80 N12 C138 O34 0.0(7) . . . . ?
C80 N12 C138 C136 175.4(5) . . . . ?
C80 N12 C139 O35 1.8(7) . . . . ?
C80 N12 C139 C137 -175.3(4) . . . . ?
C80 C81 C82 C83 56.9(8) . . . . ?
C81 C80 C85 N7 -178.4(5) . . . . ?
C81 C80 C85 C84 55.9(7) . . . . ?
C81 C82 C83 C84 -57.9(8) . . . . ?
C82 C83 C84 C85 59.4(8) . . . . ?
C83 C84 C85 N7 176.5(6) . . . . ?
C83 C84 C85 C80 -57.8(7) . . . . ?
C85 N7 C86 O24 1.5(7) . . . . ?
C85 N7 C86 C88 179.8(4) . . . . ?
C85 N7 C87 O25 -0.8(8) . . . . ?
C85 N7 C87 C89 176.0(5) . . . . ?
C85 C80 C81 C82 -54.5(7) . . . . ?
C86 N7 C85 C80 126.7(5) . . . . ?
C86 N7 C85 C84 -108.3(6) . . . . ?
C86 N7 C87 O25 175.1(5) . . . . ?
C86 N7 C87 C89 -8.1(7) . . . . ?
C86 C88 C90 C93 -177.4(5) . . . . ?
C86 C88 C91 C89 -5.6(8) . . . . ?
C86 C88 C91 C94 177.9(4) . . . . ?
C87 N7 C85 C80 -57.1(6) . . . . ?
C87 N7 C85 C84 67.9(6) . . . . ?
C87 N7 C86 O24 -174.4(5) . . . . ?
C87 N7 C86 C88 3.8(7) . . . . ?
C87 C89 C91 C88 1.1(8) . . . . ?
C87 C89 C91 C94 177.5(5) . . . . ?
C87 C89 C92 C95 -177.4(5) . . . . ?
C88 C90 C93 C96 -0.2(8) . . . . ?
C88 C91 C94 C96 -0.8(7) . . . . ?
C88 C91 C94 C97 178.9(5) . . . . ?
C89 C91 C94 C96 -177.4(5) . . . . ?
C89 C91 C94 C97 2.3(7) . . . . ?
C89 C92 C95 C97 -2.8(9) . . . . ?
C90 C88 C91 C89 174.4(5) . . . . ?
C90 C88 C91 C94 -2.1(7) . . . . ?
C90 C93 C96 C94 -2.6(8) . . . . ?
C90 C93 C96 C98 178.5(5) . . . . ?
C91 C88 C90 C93 2.6(8) . . . . ?
C91 C89 C92 C95 4.3(9) . . . . ?
C91 C94 C96 C93 3.1(8) . . . . ?
C91 C94 C96 C98 -178.1(5) . . . . ?
C91 C94 C97 C95 -0.7(8) . . . . ?
C91 C94 C97 C99 177.9(5) . . . . ?
C92 C89 C91 C88 179.4(5) . . . . ?
C92 C89 C91 C94 -4.1(8) . . . . ?
C92 C95 C97 C94 1.0(9) . . . . ?
C92 C95 C97 C99 -177.5(6) . . . . ?
C93 C96 C98 O26 0.7(8) . . . . ?
C93 C96 C98 N8 -177.5(5) . . . . ?
C94 C96 C98 O26 -178.2(6) . . . . ?
C94 C96 C98 N8 3.6(8) . . . . ?
C94 C97 C99 O27 176.0(5) . . . . ?
C94 C97 C99 N8 -3.6(8) . . . . ?
C95 C97 C99 O27 -5.5(9) . . . . ?
C95 C97 C99 N8 174.9(6) . . . . ?
C96 C94 C97 C95 178.9(6) . . . . ?
C96 C94 C97 C99 -2.5(8) . . . . ?
C97 C94 C96 C93 -176.5(5) . . . . ?
C97 C94 C96 C98 2.3(8) . . . . ?
C98 N8 C99 O27 -169.3(5) . . . . ?
C98 N8 C99 C97 10.3(8) . . . . ?
C98 N8 C100 C101 75.4(6) . . . . ?
C98 N8 C100 C105 -51.6(6) . . . . ?
C99 N8 C98 O26 171.7(6) . . . . ?
C99 N8 C98 C96 -10.1(8) . . . . ?
C99 N8 C100 C101 -99.0(6) . . . . ?
C99 N8 C100 C105 134.0(6) . . . . ?
C100 N8 C98 O26 -2.4(8) . . . . ?
C100 N8 C98 C96 175.8(4) . . . . ?
C100 N8 C99 O27 4.8(8) . . . . ?
C100 N8 C99 C97 -175.6(5) . . . . ?
C100 C101 C102 C103 55.8(8) . . . . ?
C101 C100 C105 N9 -172.5(4) . . . . ?
C101 C100 C105 C104 62.7(6) . . . . ?
C101 C102 C103 C104 -56.8(8) . . . . ?
C102 C103 C104 C105 57.1(8) . . . . ?
C103 C104 C105 N9 173.1(6) . . . . ?
C103 C104 C105 C100 -59.2(7) . . . . ?
C105 N9 C106 O28 1.3(7) . . . . ?
C105 N9 C106 C108 -177.8(4) . . . . ?
C105 N9 C107 O29 -5.2(7) . . . . ?
C105 N9 C107 C109 179.6(4) . . . . ?
C105 C100 C101 C102 -59.0(7) . . . . ?
C106 N9 C105 C100 139.9(5) . . . . ?
C106 N9 C105 C104 -95.9(6) . . . . ?
C106 N9 C107 O29 167.4(5) . . . . ?
C106 N9 C107 C109 -7.7(7) . . . . ?
C106 C108 C110 C113 -176.7(5) . . . . ?
C106 C108 C111 C109 -5.2(7) . . . . ?
C106 C108 C111 C114 179.3(4) . . . . ?
C107 N9 C105 C100 -47.0(6) . . . . ?
C107 N9 C105 C104 77.2(7) . . . . ?
C107 N9 C106 O28 -171.5(5) . . . . ?
C107 N9 C106 C108 9.3(7) . . . . ?
C107 C109 C111 C108 6.7(8) . . . . ?
C107 C109 C111 C114 -178.0(5) . . . . ?
C107 C109 C112 C115 178.0(5) . . . . ?
C108 C110 C113 C116 -0.3(9) . . . . ?
C108 C111 C114 C116 -4.8(7) . . . . ?
C108 C111 C114 C117 178.5(5) . . . . ?
C109 C111 C114 C116 179.6(5) . . . . ?
C109 C111 C114 C117 2.9(7) . . . . ?
C109 C112 C115 C117 -2.9(9) . . . . ?
C110 C108 C111 C109 178.8(5) . . . . ?
C110 C108 C111 C114 3.4(7) . . . . ?
C110 C113 C116 C114 -1.2(8) . . . . ?
C110 C113 C116 C118 177.8(5) . . . . ?
C111 C108 C110 C113 -0.9(8) . . . . ?
C111 C109 C112 C115 1.6(8) . . . . ?
C111 C114 C116 C113 3.8(8) . . . . ?
C111 C114 C116 C118 -175.1(5) . . . . ?
C111 C114 C117 C115 -4.2(7) . . . . ?
C111 C114 C117 C119 -178.0(5) . . . . ?
C112 C109 C111 C108 -176.9(5) . . . . ?
C112 C109 C111 C114 -1.6(8) . . . . ?
C112 C115 C117 C114 4.3(8) . . . . ?
C112 C115 C117 C119 177.8(5) . . . . ?
C113 C116 C118 O30 -5.0(9) . . . . ?
C113 C116 C118 N10 178.5(5) . . . . ?
C114 C116 C118 O30 173.9(6) . . . . ?
C114 C116 C118 N10 -2.6(8) . . . . ?
C114 C117 C119 O31 166.3(6) . . . . ?
C114 C117 C119 N10 -10.8(8) . . . . ?
C115 C117 C119 O31 -7.4(9) . . . . ?
C115 C117 C119 N10 175.4(5) . . . . ?
C116 C114 C117 C115 179.1(5) . . . . ?
C116 C114 C117 C119 5.3(8) . . . . ?
C117 C114 C116 C113 -179.7(5) . . . . ?
C117 C114 C116 C118 1.4(8) . . . . ?
C118 N10 C119 O31 -167.1(5) . . . . ?
C118 N10 C119 C117 10.1(9) . . . . ?
C118 N10 C120 C121 64.2(8) . . . . ?
C118 N10 C120 C125 -60.6(8) . . . . ?
C119 N10 C118 O30 -180.0(6) . . . . ?
C119 N10 C118 C116 -3.4(8) . . . . ?
C119 N10 C120 C121 -112.2(8) . . . . ?
C119 N10 C120 C125 123.0(7) . . . . ?
C120 N10 C118 O30 3.9(9) . . . . ?
C120 N10 C118 C116 -179.5(5) . . . . ?
C120 N10 C119 O31 9.0(8) . . . . ?
C120 N10 C119 C117 -173.7(5) . . . . ?
C120 C121 C122 C123 58.9(11) . . . . ?
C121 C120 C125 N11 -169.8(6) . . . . ?
C121 C120 C125 C124 62.1(10) . . . . ?
C121 C122 C123 C124 -58.5(12) . . . . ?
C122 C123 C124 C125 53.9(12) . . . . ?
C123 C124 C125 N11 172.1(9) . . . . ?
C123 C124 C125 C120 -56.9(11) . . . . ?
C125 N11 C126 O32 -4.3(8) . . . . ?
C125 N11 C126 C128 -177.7(5) . . . . ?
C125 N11 C127 O33 -8.9(8) . . . . ?
C125 N11 C127 C129 174.1(5) . . . . ?
C125 C120 C121 C122 -59.6(10) . . . . ?
C126 N11 C125 C120 140.4(7) . . . . ?
C126 N11 C125 C124 -89.5(8) . . . . ?
C126 N11 C127 O33 161.3(6) . . . . ?
C126 N11 C127 C129 -15.7(8) . . . . ?
C126 C128 C130 C133 -179.2(5) . . . . ?
C126 C128 C131 C129 -3.3(8) . . . . ?
C126 C128 C131 C134 178.8(5) . . . . ?
C127 N11 C125 C120 -48.6(8) . . . . ?
C127 N11 C125 C124 81.5(8) . . . . ?
C127 N11 C126 O32 -174.7(6) . . . . ?
C127 N11 C126 C128 11.8(8) . . . . ?
C127 C129 C131 C128 -1.2(8) . . . . ?
C127 C129 C131 C134 176.7(5) . . . . ?
C127 C129 C132 C135 -177.4(5) . . . . ?
C128 C130 C133 C136 -1.4(8) . . . . ?
C128 C131 C134 C136 2.1(7) . . . . ?
C128 C131 C134 C137 178.6(5) . . . . ?
C129 C131 C134 C136 -175.9(5) . . . . ?
C129 C131 C134 C137 0.5(7) . . . . ?
C129 C132 C135 C137 0.5(8) . . . . ?
C130 C128 C131 C129 174.1(5) . . . . ?
C130 C128 C131 C134 -3.8(8) . . . . ?
C130 C133 C136 C134 -0.3(8) . . . . ?
C130 C133 C136 C138 -178.1(5) . . . . ?
C131 C128 C130 C133 3.5(9) . . . . ?
C131 C129 C132 C135 -0.4(9) . . . . ?
C131 C134 C136 C133 -0.1(8) . . . . ?
C131 C134 C136 C138 177.7(5) . . . . ?
C131 C134 C137 C135 -0.4(7) . . . . ?
C131 C134 C137 C139 -177.7(5) . . . . ?
C132 C129 C131 C128 -178.0(5) . . . . ?
C132 C129 C131 C134 -0.1(8) . . . . ?
C132 C135 C137 C134 -0.1(8) . . . . ?
C132 C135 C137 C139 177.2(5) . . . . ?
C133 C136 C138 O34 -3.5(8) . . . . ?
C133 C136 C138 N12 -178.5(5) . . . . ?
C134 C136 C138 O34 178.6(5) . . . . ?
C134 C136 C138 N12 3.6(7) . . . . ?
C134 C137 C139 O35 179.3(5) . . . . ?
C134 C137 C139 N12 -3.6(7) . . . . ?
C135 C137 C139 O35 2.0(8) . . . . ?
C135 C137 C139 N12 179.0(5) . . . . ?
C136 C134 C137 C135 175.9(5) . . . . ?
C136 C134 C137 C139 -1.4(7) . . . . ?
C137 C134 C136 C133 -176.4(5) . . . . ?
C137 C134 C136 C138 1.4(8) . . . . ?
C138 N12 C80 C81 67.1(6) . . . . ?
C138 N12 C80 C85 -58.3(6) . . . . ?
C138 N12 C139 O35 -174.1(5) . . . . ?
C138 N12 C139 C137 8.8(7) . . . . ?
C139 N12 C80 C81 -108.8(6) . . . . ?
C139 N12 C80 C85 125.8(5) . . . . ?
C139 N12 C138 O34 175.7(5) . . . . ?
C139 N12 C138 C136 -8.9(7) . . . . ?
C140 O41 C151 Rb2 -114.9(6) . . . . ?
C140 O41 C151 C150 178.8(8) . . . . ?
C141 O36 C142 C143 175.4(7) . . . . ?
C142 O36 C141 C140 174.7(7) . . . . ?
C143 O37 C144 Rb2 113.1(5) . . . . ?
C143 O37 C144 C145 -176.6(5) . . . . ?
C144 O37 C143 Rb2 -112.6(5) . . . . ?
C144 O37 C143 C142 -177.3(6) . . . . ?
C145 O38 C146 C147 176.5(9) . . . . ?
C146 O38 C145 C144 174.8(8) . . . . ?
C147 O39 C148 C149 178.0(7) . . . . ?
C148 O39 C147 Rb2 -116.2(6) . . . . ?
C148 O39 C147 C146 176.2(7) . . . . ?
C149 O40 C150 C151 -176.1(9) . . . . ?
C150 O40 C149 C148 -176.9(8) . . . . ?
C151 O41 C140 Rb2 114.8(6) . . . . ?
C151 O41 C140 C141 -179.6(7) . . . . ?
C200 N14 C198 O62 4.6(11) . . . . ?
C200 N14 C198 C196 179.4(6) . . . . ?
C200 N14 C199 Rb4 -28.5(7) . . . . ?
C200 N14 C199 O63 -1.5(10) . . . . ?
C200 N14 C199 C197 -177.8(6) . . . . ?
C200 C201 C202 C203 55.2(13) . . . . ?
C201 C200 C205 N15 -171.5(9) . . . . ?
C201 C200 C205 C204 60.7(11) . . . . ?
C201 C202 C203 C204 -54.4(14) . . . . ?
C202 C203 C204 C205 55.6(15) . . . . ?
C203 C204 C205 N15 172.6(11) . . . . ?
C203 C204 C205 C200 -56.9(14) . . . . ?
C205 N15 C206 O64 -1.9(11) . . . . ?
C205 N15 C206 C208 -178.0(7) . . . . ?
C205 N15 C207 O65 -0.2(12) . . . . ?
C205 N15 C207 C209 179.1(7) . . . . ?
C205 C200 C201 C202 -58.7(11) . . . . ?
C206 N15 C205 C200 138.3(8) . . . . ?
C206 N15 C205 C204 -95.9(11) . . . . ?
C206 N15 C207 O65 168.7(9) . . . . ?
C206 N15 C207 C209 -12.1(11) . . . . ?
C206 C208 C210 C213 -179.7(8) . . . . ?
C206 C208 C211 C209 -1.8(12) . . . . ?
C206 C208 C211 C214 -180.0(7) . . . . ?
C207 N15 C205 C200 -52.9(10) . . . . ?
C207 N15 C205 C204 72.9(10) . . . . ?
C207 N15 C206 O64 -170.1(7) . . . . ?
C207 N15 C206 C208 13.7(12) . . . . ?
C207 C209 C211 C208 3.2(13) . . . . ?
C207 C209 C211 C214 -178.7(7) . . . . ?
C207 C209 C212 C215 177.2(8) . . . . ?
C208 C210 C213 C216 -0.3(15) . . . . ?
C208 C211 C214 C216 -0.2(11) . . . . ?
C208 C211 C214 C217 -178.2(7) . . . . ?
C209 C211 C214 C216 -178.5(7) . . . . ?
C209 C211 C214 C217 3.6(11) . . . . ?
C209 C212 C215 C217 -0.7(14) . . . . ?
C210 C208 C211 C209 176.4(9) . . . . ?
C210 C208 C211 C214 -1.7(13) . . . . ?
C210 C213 C216 C214 -1.5(14) . . . . ?
C210 C213 C216 C218 175.0(8) . . . . ?
C211 C208 C210 C213 2.0(14) . . . . ?
C211 C209 C212 C215 -0.9(13) . . . . ?
C211 C214 C216 C213 1.7(12) . . . . ?
C211 C214 C216 C218 -174.5(7) . . . . ?
C211 C214 C217 C215 -5.4(13) . . . . ?
C211 C214 C217 C219 179.1(7) . . . . ?
C212 C209 C211 C208 -178.7(7) . . . . ?
C212 C209 C211 C214 -0.6(12) . . . . ?
C212 C215 C217 C214 3.9(15) . . . . ?
C212 C215 C217 C219 178.8(8) . . . . ?
C213 C216 C218 O66 6.3(13) . . . . ?
C213 C216 C218 N16 -177.7(7) . . . . ?
C214 C216 C218 O66 -177.3(8) . . . . ?
C214 C216 C218 N16 -1.4(10) . . . . ?
C214 C217 C219 O67 171.2(7) . . . . ?
C214 C217 C219 N16 -8.5(12) . . . . ?
C215 C217 C219 O67 -4.2(14) . . . . ?
C215 C217 C219 N16 176.1(9) . . . . ?
C216 C214 C217 C215 176.8(9) . . . . ?
C216 C214 C217 C219 1.2(11) . . . . ?
C217 C214 C216 C213 179.6(8) . . . . ?
C217 C214 C216 C218 3.4(12) . . . . ?
C218 N16 C219 O67 -168.4(7) . . . . ?
C218 N16 C219 C217 11.3(12) . . . . ?
C218 N16 C220 C221 72.1(10) . . . . ?
C218 N16 C220 C225 -52.0(8) . . . . ?
C219 N16 C218 O66 170.2(8) . . . . ?
C219 N16 C218 C216 -5.7(10) . . . . ?
C219 N16 C220 C221 -103.5(9) . . . . ?
C219 N16 C220 C225 132.3(8) . . . . ?
C220 N16 C218 O66 -5.2(11) . . . . ?
C220 N16 C218 C216 178.9(6) . . . . ?
C220 N16 C219 O67 7.0(12) . . . . ?
C220 N16 C219 C217 -173.4(7) . . . . ?
C220 C221 C222 C223 63.5(11) . . . . ?
C221 C220 C225 N17 -176.0(8) . . . . ?
C221 C220 C225 C224 60.6(10) . . . . ?
C221 C222 C223 C224 -63.2(12) . . . . ?
C222 C223 C224 C225 53.8(12) . . . . ?
C223 C224 C225 N17 -179.6(9) . . . . ?
C223 C224 C225 C220 -52.6(10) . . . . ?
C225 N17 C226 O68 3.1(10) . . . . ?
C225 N17 C226 C228 -172.8(6) . . . . ?
C225 N17 C227 O69 -4.6(11) . . . . ?
C225 N17 C227 C229 174.0(7) . . . . ?
C225 C220 C221 C222 -64.9(12) . . . . ?
C226 N17 C225 C220 132.5(8) . . . . ?
C226 N17 C225 C224 -101.7(8) . . . . ?
C226 N17 C227 O69 169.8(7) . . . . ?
C226 N17 C227 C229 -11.5(10) . . . . ?
C226 C228 C230 C233 179.7(5) . . . . ?
C226 C228 C231 C229 0.6(8) . . . . ?
C226 C228 C231 C234 -179.3(5) . . . . ?
C227 N17 C225 C220 -52.7(10) . . . . ?
C227 N17 C225 C224 73.2(9) . . . . ?
C227 N17 C226 O68 -171.6(6) . . . . ?
C227 N17 C226 C228 12.5(10) . . . . ?
C227 C229 C231 C228 0.4(8) . . . . ?
C227 C229 C231 C234 -179.7(5) . . . . ?
C227 C229 C232 C235 178.7(6) . . . . ?
C228 C230 C233 C236 -0.9(8) . . . . ?
C228 C231 C234 C236 0.2(8) . . . . ?
C228 C231 C234 C237 -179.9(5) . . . . ?
C229 C231 C234 C236 -179.7(5) . . . . ?
C229 C231 C234 C237 0.2(8) . . . . ?
C229 C232 C235 C237 1.7(8) . . . . ?
C230 C228 C231 C229 177.1(5) . . . . ?
C230 C228 C231 C234 -2.8(8) . . . . ?
C230 C233 C236 C234 -1.9(7) . . . . ?
C230 C233 C236 C238 -178.4(4) . . . . ?
C231 C228 C230 C233 3.1(9) . . . . ?
C231 C229 C232 C235 -4.4(9) . . . . ?
C231 C234 C236 C233 2.2(8) . . . . ?
C231 C234 C236 C238 178.5(5) . . . . ?
C231 C234 C237 C235 -2.9(8) . . . . ?
C231 C234 C237 C239 175.7(5) . . . . ?
C232 C229 C231 C228 -176.4(5) . . . . ?
C232 C229 C231 C234 3.5(8) . . . . ?
C232 C235 C237 C234 1.9(8) . . . . ?
C232 C235 C237 C239 -176.7(5) . . . . ?
C233 C236 C238 O70 4.4(8) . . . . ?
C233 C236 C238 N18 -174.9(4) . . . . ?
C234 C236 C238 O70 -172.2(5) . . . . ?
C234 C236 C238 N18 8.5(7) . . . . ?
C234 C237 C239 O71 -179.0(5) . . . . ?
C234 C237 C239 N18 2.8(7) . . . . ?
C235 C237 C239 O71 -0.4(8) . . . . ?
C235 C237 C239 N18 -178.6(5) . . . . ?
C236 C234 C237 C235 177.0(5) . . . . ?
C236 C234 C237 C239 -4.4(8) . . . . ?
C237 C234 C236 C233 -177.7(5) . . . . ?
C237 C234 C236 C238 -1.3(8) . . . . ?
C238 N18 C239 O71 -173.4(4) . . . . ?
C238 N18 C239 C237 4.9(7) . . . . ?
C238 N18 C180 C181 72.8(6) . . . . ?
C238 N18 C180 C185 -51.0(6) . . . . ?
C239 N18 C238 O70 170.4(5) . . . . ?
C239 N18 C238 C236 -10.2(7) . . . . ?
C239 N18 C180 C181 -102.7(6) . . . . ?
C239 N18 C180 C185 133.5(5) . . . . ?
C180 N18 C238 O70 -4.9(7) . . . . ?
C180 N18 C238 C236 174.4(4) . . . . ?
C180 N18 C239 O71 2.0(6) . . . . ?
C180 N18 C239 C237 -179.7(4) . . . . ?
C180 C181 C182 C183 57.6(7) . . . . ?
C181 C180 C185 N13 -173.8(4) . . . . ?
C181 C180 C185 C184 60.9(6) . . . . ?
C181 C182 C183 C184 -58.7(7) . . . . ?
C182 C183 C184 C185 57.4(7) . . . . ?
C183 C184 C185 N13 172.5(5) . . . . ?
C183 C184 C185 C180 -59.0(7) . . . . ?
C185 N13 C186 O60 4.7(7) . . . . ?
C185 N13 C186 C188 -178.1(4) . . . . ?
C185 N13 C187 O61 -2.9(7) . . . . ?
C185 N13 C187 C189 177.2(4) . . . . ?
C185 C180 C181 C182 -59.6(7) . . . . ?
C186 N13 C185 C180 129.9(5) . . . . ?
C186 N13 C185 C184 -103.3(5) . . . . ?
C186 N13 C187 O61 174.7(5) . . . . ?
C186 N13 C187 C189 -5.2(7) . . . . ?
C186 C188 C190 C193 -178.9(5) . . . . ?
C186 C188 C191 C189 -5.2(8) . . . . ?
C186 C188 C191 C194 179.4(5) . . . . ?
C187 N13 C185 C180 -52.2(6) . . . . ?
C187 N13 C185 C184 74.6(6) . . . . ?
C187 N13 C186 O60 -173.0(5) . . . . ?
C187 N13 C186 C188 4.3(7) . . . . ?
C187 C189 C191 C188 4.0(7) . . . . ?
C187 C189 C191 C194 179.7(4) . . . . ?
C187 C189 C192 C195 179.4(5) . . . . ?
C188 C190 C193 C196 0.0(8) . . . . ?
C188 C191 C194 C196 -1.2(8) . . . . ?
C188 C191 C194 C197 178.1(6) . . . . ?
C189 C191 C194 C196 -176.9(5) . . . . ?
C189 C191 C194 C197 2.3(8) . . . . ?
C189 C192 C195 C197 -0.5(9) . . . . ?
C190 C188 C191 C189 176.0(5) . . . . ?
C190 C188 C191 C194 0.6(8) . . . . ?
C190 C193 C196 C194 -0.6(9) . . . . ?
C190 C193 C196 C198 178.4(5) . . . . ?
C191 C188 C190 C193 0.0(8) . . . . ?
C191 C189 C192 C195 0.4(8) . . . . ?
C191 C194 C196 C193 1.1(8) . . . . ?
C191 C194 C196 C198 -177.8(5) . . . . ?
C191 C194 C197 C195 -2.6(9) . . . . ?
C191 C194 C197 C199 178.8(5) . . . . ?
C192 C189 C191 C188 -176.9(5) . . . . ?
C192 C189 C191 C194 -1.3(7) . . . . ?
C192 C195 C197 C194 1.6(10) . . . . ?
C192 C195 C197 C199 -179.7(6) . . . . ?
C193 C196 C198 O62 1.1(9) . . . . ?
C193 C196 C198 N14 -173.8(6) . . . . ?
C194 C196 C198 O62 -179.9(6) . . . . ?
C194 C196 C198 N14 5.1(9) . . . . ?
C194 C197 C199 Rb4 -153.6(5) . . . . ?
C194 C197 C199 O63 177.2(7) . . . . ?
C194 C197 C199 N14 -6.4(9) . . . . ?
C195 C197 C199 Rb4 27.8(8) . . . . ?
C195 C197 C199 O63 -1.4(11) . . . . ?
C195 C197 C199 N14 175.0(6) . . . . ?
C196 C194 C197 C195 176.6(6) . . . . ?
C196 C194 C197 C199 -2.0(10) . . . . ?
C197 C194 C196 C193 -178.1(6) . . . . ?
C197 C194 C196 C198 2.9(8) . . . . ?
C198 N14 C200 C201 65.1(11) . . . . ?
C198 N14 C200 C205 -58.5(9) . . . . ?
C198 N14 C199 Rb4 165.0(5) . . . . ?
C198 N14 C199 O63 -167.9(8) . . . . ?
C198 N14 C199 C197 15.7(10) . . . . ?
C199 N14 C200 C201 -102.1(9) . . . . ?
C199 N14 C200 C205 134.2(7) . . . . ?
C199 N14 C198 O62 169.6(6) . . . . ?
C199 N14 C198 C196 -15.5(10) . . . . ?
C158 O45 C157 Rb5 114.2(6) . . . . ?
C158 O45 C157 C156 -179.0(6) . . . . ?
C159 O46 C160 C161 -178.1(6) . . . . ?
C160 O46 C159 C158 -179.1(6) . . . . ?
C161 O47 C162 Rb5 -112.0(6) . . . . ?
C161 O47 C162 C163 178.7(7) . . . . ?
C162 O47 C161 Rb5 112.9(5) . . . . ?
C162 O47 C161 C160 -176.0(6) . . . . ?
C163 O48 C164 C165 -179.8(7) . . . . ?
C164 O48 C163 C162 175.3(7) . . . . ?
C165 O49 C166 Rb5 -109.9(6) . . . . ?
C165 O49 C166 C167 174.3(7) . . . . ?
C166 O49 C165 C164 172.6(8) . . . . ?
C167 O50 C156 C157 -176.2(7) . . . . ?
C156 O50 C167 C166 178.4(7) . . . . ?
C157 O45 C158 Rb5 -113.2(6) . . . . ?
C157 O45 C158 C159 -178.0(6) . . . . ?
C175 C174 C173 O55 -151.7(16) . . . . ?
C175 C174 O56 C172 156.5(14) . . . . ?
C174 C173 O55 C172 23.8(19) . . . . ?
C173 C174 O56 C172 18.5(17) . . . . ?
O54 C172 O56 C174 174(3) . . . . ?
O54 C172 O55 C173 170(2) . . . . ?
O56 C174 C173 O55 -24.5(18) . . . . ?
O56 C172 O55 C173 -10.7(17) . . . . ?
O55 C172 O56 C174 -5.1(17) . . . . ?
C171 C170 C169 O52 -135.9(14) . . . . ?
C171 C170 O53 C168 140.1(16) . . . . ?
C170 C169 O52 C168 -1.7(17) . . . . ?
C169 C170 O53 C168 15.7(16) . . . . ?
O51 C168 O53 C170 -179.9(16) . . . . ?
O51 C168 O52 C169 174.2(16) . . . . ?
O53 C170 C169 O52 -7.7(15) . . . . ?
O53 C168 O52 C169 11.7(18) . . . . ?
O52 C168 O53 C170 -19.4(19) . . . . ?
C179 C178 C177 O58 139.3(12) . . . . ?
C179 C178 O59 C176 -138.2(11) . . . . ?
C178 C177 O58 C176 -16.0(14) . . . . ?
C177 C178 O59 C176 -11.5(12) . . . . ?
O57 C176 O59 C178 -169.1(15) . . . . ?
O57 C176 O58 C177 -179.6(15) . . . . ?
O59 C178 C177 O58 15.7(10) . . . . ?
O59 C176 O58 C177 9.8(18) . . . . ?
O58 C176 O59 C178 1.9(19) . . . . ?
O86 C266 C265 O85 -41.6(17) . . . . ?
O82 C262 C263 O83 -43(5) . . . . ?
O81 C260 C261 O82 -73(3) . . . . ?
O81 C259 C258 O100 65(3) . . . . ?
O79 C255 C254 O78 55(4) . . . . ?
O79 C256 C257 O100 -53(4) . . . . ?
O78 C253 C252 O83 -60(3) . . . . ?
C266 O86 C264 O84 -177.1(15) . . . . ?
C266 O86 C264 O85 -16(2) . . . . ?
C265 O85 C264 O84 150.0(15) . . . . ?
C265 O85 C264 O86 -11(2) . . . . ?
C264 O86 C266 C265 43(2) . . . . ?
C264 O86 C266 C267 175.5(16) . . . . ?
C264 O85 C265 C266 32.1(16) . . . . ?
C260 O81 C259 C258 170(2) . . . . ?
C253 O78 C254 C255 -177(3) . . . . ?
C261 O82 C262 Rb3 -130(2) . . . . ?
C261 O82 C262 C263 -109(4) . . . . ?
C255 O79 C256 C257 -173(2) . . . . ?
C256 O79 C255 C254 -170(3) . . . . ?
C257 O100 C258 C259 174(2) . . . . ?
C254 O78 C253 C252 172.2(19) . . . . ?
C262 O82 C261 C260 177(2) . . . . ?
C259 O81 C260 C261 176.6(17) . . . . ?
C258 O100 C257 C256 176(2) . . . . ?
O74 C246 C247 Rb4 32(2) . . . . ?
O74 C246 C247 O75 80(3) . . . . ?
O73 C244 C245 Rb4 -53.9(18) . . . . ?
O73 C244 C245 O74 -76(3) . . . . ?
O72 C242 C243 O73 59(4) . . . . ?
O72 C241 C240 Rb4 -20(2) . . . . ?
O72 C241 C240 O77 -59(4) . . . . ?
O76 C250 C251 Rb4 23(2) . . . . ?
O76 C250 C251 O77 67(3) . . . . ?
O75 C248 C249 O76 -80(2) . . . . ?
C244 O73 C243 C242 -168(3) . . . . ?
C245 O74 C246 Rb4 -146(3) . . . . ?
C245 O74 C246 C247 171(2) . . . . ?
C248 O75 C247 Rb4 -120.3(18) . . . . ?
C248 O75 C247 C246 171.4(18) . . . . ?
C249 O76 C250 C251 -169(2) . . . . ?
C242 O72 C241 Rb4 154(3) . . . . ?
C242 O72 C241 C240 -178(2) . . . . ?
C243 O73 C244 Rb4 109(2) . . . . ?
C243 O73 C244 C245 -179.3(19) . . . . ?
C241 O72 C242 C243 -173(3) . . . . ?
C246 O74 C245 Rb4 143(4) . . . . ?
C246 O74 C245 C244 178(3) . . . . ?
C240 O77 C251 Rb4 -126(3) . . . . ?
C240 O77 C251 C250 168(2) . . . . ?
C247 O75 C248 Rb4 118(2) . . . . ?
C247 O75 C248 C249 -168(2) . . . . ?
C250 O76 C249 C248 -180(2) . . . . ?
C251 O77 C240 Rb4 128(2) . . . . ?
C251 O77 C240 C241 -180(3) . . . . ?
C79 C78 C77 O22 -138(4) . . . . ?
C267 C266 C265 O85 -166.9(15) . . . . ?
C252 O83 C263 C262 -146(3) . . . . ?
C263 O83 C252 C253 -108(3) . . . . ?
O93 C274 C273 O92 -7.6(11) . . . . ?
C274 O93 C272 O92 -3.8(15) . . . . ?
C274 O93 C272 O91 169.1(13) . . . . ?
O99 C282 C281 O98 -15(4) . . . . ?
C275 C274 C273 O92 112.3(10) . . . . ?
C269 C270 O90 C268 -11(3) . . . . ?
C269 O89 C268 O88 -179(3) . . . . ?
C269 O89 C268 O90 9(3) . . . . ?
O96 C276 O95 C277 30(4) . . . . ?
C270 C269 O89 C268 -17(3) . . . . ?
C270 O90 C268 O88 -167(5) . . . . ?
C270 O90 C268 O89 2(3) . . . . ?
C283 C282 C281 O98 100(3) . . . . ?
C282 O99 C280 O98 -12(4) . . . . ?
C282 O99 C280 O97 -159(3) . . . . ?
C273 O92 C272 O93 -1.8(14) . . . . ?
C273 O92 C272 O91 -176.1(11) . . . . ?
C272 O93 C274 C275 -115.4(11) . . . . ?
C272 O93 C274 C273 7.0(12) . . . . ?
C272 O92 C273 C274 6.0(12) . . . . ?
C280 O99 C282 C283 -106(3) . . . . ?
C280 O99 C282 C281 18(4) . . . . ?
C280 O98 C281 C282 8(5) . . . . ?
C281 O98 C280 O99 3(5) . . . . ?
C281 O98 C280 O97 147(4) . . . . ?
C276 O96 C278 C277 -21(3) . . . . ?
C276 O96 C278 C279 -128(2) . . . . ?
C276 O95 C277 C278 -38(4) . . . . ?
O94 C276 O95 C277 -130(4) . . . . ?
O89 C269 C270 O90 14.1(18) . . . . ?
O89 C269 C270 C271 -119(2) . . . . ?
O95 C277 C278 O96 30(3) . . . . ?
O95 C277 C278 C279 134.2(18) . . . . ?
C271 C270 O90 C268 123(3) . . . . ?
C278 O96 C276 O94 161(3) . . . . ?
C278 O96 C276 O95 0(3) . . . . ?

