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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_lar-mc1
_database_code_depnum_ccdc_archive 'CCDC 2219418'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H68 N4 O8'
_chemical_formula_sum            'C60 H68 N4 O8'
_chemical_formula_weight         973.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9159(3)
_cell_length_b                   21.2730(4)
_cell_length_c                   18.6760(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.1160(10)
_cell_angle_gamma                90
_cell_volume                     6043.25(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.9540.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.289
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            169247
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         1.489
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           18.0
_diffrn_source_power             0.9
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10470
_reflns_number_total             14976
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         14976
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+3.3588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C38 = C37-C39 = C37-C40 = C37-C38A = C37-C39A = C37-C40A
 1.54 with sigma of 0.01
 C7-C8 = C7-C9 = C7-C10 = C7-C8A = C7-C9A = C7-C10A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C29) = Uanis(C30) = Uanis(C29A) = Uanis(C30A)
Uanis(C48) = Uanis(C48A) = Uanis(C49) = Uanis(C49A) = Uanis(C50) = Uanis(C50A)
Uanis(C59) = Uanis(C60) = Uanis(C60A)
4. Others
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(3)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(4)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(4)
 Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(5)
 Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C26(H26A,H26B), C59(H59A,H59B), C59(H59C,H59D), C29(H29A,
 H29B), C29A(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), N4(H4), N3(H3), C3(H3A), C1(H1A), C14(H14), C32(H32),
 C16(H16), C44(H44), C46(H46), C34(H34)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C57(H57A,H57B,
 H57C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C30(H30A,
 H30B,H30C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C60(H60A,H60B,H60C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
 H10F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F),
 C30A(H30D,H30E,H30F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,
 H50E,H50F), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.63026(9) 0.57989(7) 0.28468(8) 0.0243(3) Uani 1 1 d . . . . .
H2 H 0.643695 0.619440 0.296485 0.029 Uiso 1 1 calc R U . . .
O7 O 0.83994(10) 0.67982(8) 0.71278(7) 0.0433(4) Uani 1 1 d . . . . .
N1 N 0.58656(9) 0.65009(7) 0.41674(8) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.637956 0.632965 0.420257 0.031 Uiso 1 1 calc R U . . .
N4 N 0.76530(9) 0.71687(7) 0.47063(8) 0.0270(3) Uani 1 1 d . . . . .
H4 H 0.736253 0.717242 0.422595 0.032 Uiso 1 1 calc R U . . .
O3 O 0.72895(10) 0.74837(8) 0.68914(8) 0.0484(4) Uani 1 1 d . . . . .
N3 N 0.81561(9) 0.62563(7) 0.35669(8) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.776151 0.616045 0.379480 0.033 Uiso 1 1 calc R U . . .
O6 O 0.64733(14) 0.37612(7) 0.26484(11) 0.0616(5) Uani 1 1 d . . . . .
O5 O 0.47989(13) 0.43708(9) 0.33633(11) 0.0656(5) Uani 1 1 d . . . . .
O2 O 0.71308(15) 0.41352(8) 0.18474(13) 0.0752(6) Uani 1 1 d . . . . .
C21 C 0.55763(11) 0.54975(8) 0.29363(9) 0.0252(3) Uani 1 1 d . . . . .
C5 C 0.57218(11) 0.70121(8) 0.45728(9) 0.0253(4) Uani 1 1 d . . . . .
C24 C 0.67898(11) 0.54014(8) 0.25491(9) 0.0250(3) Uani 1 1 d . . . . .
C54 C 0.72815(11) 0.72713(8) 0.52710(9) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.50640(11) 0.63040(8) 0.36967(9) 0.0247(3) Uani 1 1 d . . . . .
C31 C 0.75826(11) 0.56328(8) 0.23820(10) 0.0259(4) Uani 1 1 d . . . . .
C6 C 0.48155(11) 0.71452(8) 0.43690(9) 0.0262(4) Uani 1 1 d . . . . .
C4 C 0.63287(11) 0.73898(9) 0.50898(9) 0.0258(4) Uani 1 1 d . . . . .
C36 C 0.81705(11) 0.60354(9) 0.28730(9) 0.0262(4) Uani 1 1 d . . . . .
C42 C 0.88673(11) 0.66532(9) 0.38411(9) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.48826(11) 0.58399(8) 0.31438(9) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.59970(11) 0.79019(9) 0.53777(10) 0.0290(4) Uani 1 1 d . . . . .
H3A H 0.639723 0.816049 0.573447 0.035 Uiso 1 1 calc R U . . .
C1 C 0.45095(11) 0.76669(9) 0.46666(10) 0.0290(4) Uani 1 1 d . . . . .
H1A H 0.389747 0.775517 0.452616 0.035 Uiso 1 1 calc R U . . .
C11 C 0.43885(11) 0.66808(8) 0.38139(10) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.40005(12) 0.57414(9) 0.27503(10) 0.0287(4) Uani 1 1 d . . . . .
H14 H 0.386254 0.542470 0.237507 0.034 Uiso 1 1 calc R U . . .
C2 C 0.50959(12) 0.80592(9) 0.51684(10) 0.0288(4) Uani 1 1 d . . . . .
C41 C 0.93554(11) 0.66844(9) 0.33217(10) 0.0292(4) Uani 1 1 d . . . . .
C53 C 0.79495(11) 0.72178(9) 0.59404(10) 0.0284(4) Uani 1 1 d . . . . .
C51 C 0.85403(11) 0.70593(9) 0.49904(10) 0.0284(4) Uani 1 1 d . . . . .
C32 C 0.77508(12) 0.54978(9) 0.17061(10) 0.0289(4) Uani 1 1 d . . . . .
H32 H 0.736512 0.522010 0.136431 0.035 Uiso 1 1 calc R U . . .
C43 C 0.91034(11) 0.70112(9) 0.44966(9) 0.0279(4) Uani 1 1 d . . . . .
C22 C 0.56108(12) 0.48868(9) 0.27112(10) 0.0296(4) Uani 1 1 d . . . . .
C16 C 0.35142(11) 0.65642(9) 0.34095(10) 0.0296(4) Uani 1 1 d . . . . .
H16 H 0.305916 0.681355 0.349721 0.036 Uiso 1 1 calc R U . . .
C15 C 0.33050(11) 0.60856(9) 0.28793(10) 0.0297(4) Uani 1 1 d . . . . .
C45 C 1.04044(12) 0.73723(10) 0.41549(10) 0.0326(4) Uani 1 1 d . . . . .
C55 C 0.78359(12) 0.71980(10) 0.66925(10) 0.0308(4) Uani 1 1 d . . . . .
C33 C 0.84657(12) 0.57545(9) 0.15085(10) 0.0317(4) Uani 1 1 d . . . . .
O1 O 0.45648(16) 0.40927(10) 0.21823(12) 0.0839(7) Uani 1 1 d . . . . .
C35 C 0.88937(11) 0.62949(9) 0.26923(10) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.63730(12) 0.48216(9) 0.24610(10) 0.0294(4) Uani 1 1 d . . . . .
C44 C 0.98762(12) 0.73558(10) 0.46409(10) 0.0314(4) Uani 1 1 d . . . . .
H44 H 1.005797 0.759284 0.509132 0.038 Uiso 1 1 calc R U . . .
C46 C 1.01204(12) 0.70448(10) 0.34841(10) 0.0332(4) Uani 1 1 d . . . . .
H46 H 1.044839 0.706613 0.313422 0.040 Uiso 1 1 calc R U . . .
C52 C 0.87428(11) 0.70794(9) 0.57587(10) 0.0296(4) Uani 1 1 d . . . . .
C34 C 0.90325(12) 0.61567(10) 0.20062(10) 0.0330(4) Uani 1 1 d . . . . .
H34 H 0.951560 0.633850 0.188032 0.040 Uiso 1 1 calc R U . . .
C25 C 0.67014(13) 0.42223(9) 0.22620(12) 0.0363(4) Uani 1 1 d . . . . .
C17 C 0.23402(12) 0.59461(10) 0.24444(11) 0.0374(5) Uani 1 1 d . . . . .
C47 C 1.12881(12) 0.77198(11) 0.43846(11) 0.0391(5) Uani 1 1 d . . . . .
C28 C 0.49450(14) 0.44036(9) 0.27062(13) 0.0399(5) Uani 1 1 d . . . . .
C56 C 0.83788(16) 0.67232(12) 0.78935(11) 0.0474(5) Uani 1 1 d . . . . .
H56A H 0.777478 0.662622 0.790554 0.057 Uiso 1 1 calc R U . . .
H56B H 0.857825 0.711326 0.818276 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6600(2) 0.31191(10) 0.24520(16) 0.0583(7) Uani 1 1 d . . . . .
H26A H 0.720356 0.305759 0.241888 0.070 Uiso 1 1 calc R U . . .
H26B H 0.617626 0.300848 0.196338 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6449(2) 0.27261(12) 0.30592(17) 0.0638(7) Uani 1 1 d . . . . .
H27A H 0.643487 0.228177 0.291767 0.096 Uiso 1 1 calc R U . . .
H27B H 0.588696 0.284184 0.313822 0.096 Uiso 1 1 calc R U . . .
H27C H 0.692594 0.279521 0.352277 0.096 Uiso 1 1 calc R U . . .
C20 C 0.18459(18) 0.65576(15) 0.21364(19) 0.0737(9) Uani 1 1 d . . . . .
H20A H 0.122956 0.646035 0.187644 0.110 Uiso 1 1 calc R U . . .
H20B H 0.211772 0.675461 0.178512 0.110 Uiso 1 1 calc R U . . .
H20C H 0.187604 0.684659 0.255188 0.110 Uiso 1 1 calc R U . . .
C18 C 0.22544(17) 0.55277(19) 0.17684(18) 0.0869(12) Uani 1 1 d . . . . .
H18A H 0.254678 0.512514 0.193312 0.130 Uiso 1 1 calc R U . . .
H18B H 0.253020 0.573378 0.142553 0.130 Uiso 1 1 calc R U . . .
H18C H 0.163084 0.545410 0.151015 0.130 Uiso 1 1 calc R U . . .
C57 C 0.8983(2) 0.61937(16) 0.82141(16) 0.0766(9) Uani 1 1 d . . . . .
H57A H 0.877994 0.581265 0.791897 0.115 Uiso 1 1 calc R U . . .
H57B H 0.898794 0.612176 0.873376 0.115 Uiso 1 1 calc R U . . .
H57C H 0.957764 0.629785 0.820096 0.115 Uiso 1 1 calc R U . . .
C19 C 0.18846(19) 0.56564(19) 0.29742(18) 0.0847(11) Uani 1 1 d . . . . .
H19A H 0.126081 0.559245 0.270858 0.127 Uiso 1 1 calc R U . . .
H19B H 0.194102 0.593877 0.340046 0.127 Uiso 1 1 calc R U . . .
H19C H 0.215799 0.525119 0.315544 0.127 Uiso 1 1 calc R U . . .
O8 O 0.99869(11) 0.64538(9) 0.61431(9) 0.0614(5) Uani 1 1 d . . . . .
C58 C 0.96341(12) 0.69923(11) 0.62848(10) 0.0357(4) Uani 1 1 d . . . . .
O4 O 1.00077(10) 0.73532(9) 0.67608(9) 0.0575(5) Uani 1 1 d . . . . .
C59 C 1.0892(3) 0.6332(2) 0.6571(2) 0.1252(16) Uani 1 1 d . . . . .
H59A H 1.092556 0.621726 0.709226 0.150 Uiso 0.711(6) 1 calc R U P A 1
H59B H 1.125320 0.671355 0.658393 0.150 Uiso 0.711(6) 1 calc R U P A 1
H59C H 1.107975 0.658504 0.703619 0.150 Uiso 0.289(6) 1 calc R U P A 2
H59D H 1.130507 0.639705 0.627154 0.150 Uiso 0.289(6) 1 calc R U P A 2
C37 C 0.85943(13) 0.55952(10) 0.07454(11) 0.0396(5) Uani 1 1 d D . . . .
C7 C 0.47876(13) 0.86567(10) 0.54680(12) 0.0381(5) Uani 1 1 d D . . . .
C8 C 0.3811(2) 0.8729(2) 0.5235(3) 0.0597(16) Uani 0.627(7) 1 d D . P B 1
H8A H 0.365523 0.910911 0.546365 0.090 Uiso 0.627(7) 1 calc R U P B 1
H8B H 0.354633 0.836155 0.539997 0.090 Uiso 0.627(7) 1 calc R U P B 1
H8C H 0.359145 0.876382 0.468813 0.090 Uiso 0.627(7) 1 calc R U P B 1
C9 C 0.5227(5) 0.9205(2) 0.5200(6) 0.110(3) Uani 0.627(7) 1 d D . P B 1
H9A H 0.501759 0.922669 0.465152 0.165 Uiso 0.627(7) 1 calc R U P B 1
H9B H 0.586597 0.914377 0.536220 0.165 Uiso 0.627(7) 1 calc R U P B 1
H9C H 0.508226 0.959669 0.541197 0.165 Uiso 0.627(7) 1 calc R U P B 1
C10 C 0.5113(4) 0.8626(3) 0.6328(2) 0.088(3) Uani 0.627(7) 1 d D . P B 1
H10A H 0.488455 0.898745 0.653715 0.132 Uiso 0.627(7) 1 calc R U P B 1
H10B H 0.575706 0.863456 0.649580 0.132 Uiso 0.627(7) 1 calc R U P B 1
H10C H 0.490482 0.823631 0.649808 0.132 Uiso 0.627(7) 1 calc R U P B 1
C38 C 0.9399(4) 0.5899(4) 0.0619(3) 0.067(2) Uani 0.581(8) 1 d D . P C 1
H38A H 0.944835 0.577284 0.012861 0.100 Uiso 0.581(8) 1 calc R U P C 1
H38B H 0.992479 0.576310 0.101202 0.100 Uiso 0.581(8) 1 calc R U P C 1
H38C H 0.934463 0.635708 0.063576 0.100 Uiso 0.581(8) 1 calc R U P C 1
C39 C 0.8656(5) 0.4889(2) 0.0664(3) 0.074(2) Uani 0.581(8) 1 d D . P C 1
H39A H 0.872868 0.479088 0.017283 0.112 Uiso 0.581(8) 1 calc R U P C 1
H39B H 0.811652 0.469096 0.070684 0.112 Uiso 0.581(8) 1 calc R U P C 1
H39C H 0.916149 0.472784 0.105910 0.112 Uiso 0.581(8) 1 calc R U P C 1
C40 C 0.7787(3) 0.5822(4) 0.0117(2) 0.074(2) Uani 0.581(8) 1 d D . P C 1
H40A H 0.774947 0.628148 0.013385 0.111 Uiso 0.581(8) 1 calc R U P C 1
H40B H 0.725308 0.563703 0.018814 0.111 Uiso 0.581(8) 1 calc R U P C 1
H40C H 0.784434 0.569231 -0.036954 0.111 Uiso 0.581(8) 1 calc R U P C 1
C29 C 0.4367(16) 0.3835(9) 0.3651(14) 0.0717(10) Uani 0.225(12) 1 d . . P D 1
H29A H 0.416785 0.350762 0.326044 0.086 Uiso 0.225(12) 1 calc R U P D 1
H29B H 0.478393 0.364236 0.409801 0.086 Uiso 0.225(12) 1 calc R U P D 1
C30 C 0.3623(16) 0.4104(10) 0.3840(13) 0.0717(10) Uani 0.225(12) 1 d . . P D 1
H30A H 0.321510 0.429018 0.339159 0.108 Uiso 0.225(12) 1 calc R U P D 1
H30B H 0.382987 0.442957 0.422279 0.108 Uiso 0.225(12) 1 calc R U P D 1
H30C H 0.332028 0.377354 0.403491 0.108 Uiso 0.225(12) 1 calc R U P D 1
C48 C 1.1950(4) 0.7322(4) 0.4933(5) 0.0505(6) Uani 0.380(8) 1 d . . P E 1
H48A H 1.253668 0.750569 0.502009 0.076 Uiso 0.380(8) 1 calc R U P E 1
H48B H 1.194361 0.689659 0.473136 0.076 Uiso 0.380(8) 1 calc R U P E 1
H48C H 1.180397 0.730478 0.540708 0.076 Uiso 0.380(8) 1 calc R U P E 1
C49 C 1.1649(6) 0.7888(5) 0.3744(6) 0.0505(6) Uani 0.380(8) 1 d . . P E 1
H49A H 1.215203 0.817116 0.392481 0.076 Uiso 0.380(8) 1 calc R U P E 1
H49B H 1.119031 0.809632 0.334677 0.076 Uiso 0.380(8) 1 calc R U P E 1
H49C H 1.183731 0.750392 0.354435 0.076 Uiso 0.380(8) 1 calc R U P E 1
C50 C 1.1186(5) 0.8364(5) 0.4778(5) 0.0505(6) Uani 0.380(8) 1 d . . P E 1
H50A H 1.101715 0.827906 0.523264 0.076 Uiso 0.380(8) 1 calc R U P E 1
H50B H 1.073113 0.862029 0.443363 0.076 Uiso 0.380(8) 1 calc R U P E 1
H50C H 1.174641 0.859122 0.491051 0.076 Uiso 0.380(8) 1 calc R U P E 1
C60 C 1.1230(4) 0.5800(3) 0.6200(3) 0.1252(16) Uani 0.711(6) 1 d . . P A 1
H60A H 1.090544 0.541495 0.623212 0.188 Uiso 0.711(6) 1 calc R U P A 1
H60B H 1.185706 0.573542 0.645353 0.188 Uiso 0.711(6) 1 calc R U P A 1
H60C H 1.114817 0.590363 0.567224 0.188 Uiso 0.711(6) 1 calc R U P A 1
C8A C 0.4142(7) 0.9023(4) 0.4803(5) 0.081(4) Uani 0.373(7) 1 d D . P B 2
H8AA H 0.362657 0.876122 0.457253 0.122 Uiso 0.373(7) 1 calc R U P B 2
H8AB H 0.444106 0.912598 0.442814 0.122 Uiso 0.373(7) 1 calc R U P B 2
H8AC H 0.395338 0.941219 0.499155 0.122 Uiso 0.373(7) 1 calc R U P B 2
C9A C 0.5491(4) 0.9118(4) 0.5839(5) 0.056(2) Uani 0.373(7) 1 d D . P B 2
H9AA H 0.582868 0.922764 0.549462 0.084 Uiso 0.373(7) 1 calc R U P B 2
H9AB H 0.588327 0.892986 0.629395 0.084 Uiso 0.373(7) 1 calc R U P B 2
H9AC H 0.522078 0.949767 0.597026 0.084 Uiso 0.373(7) 1 calc R U P B 2
C10A C 0.4250(8) 0.8471(4) 0.5994(6) 0.092(5) Uani 0.373(7) 1 d D . P B 2
H10D H 0.387054 0.882191 0.603956 0.138 Uiso 0.373(7) 1 calc R U P B 2
H10E H 0.464900 0.836772 0.648901 0.138 Uiso 0.373(7) 1 calc R U P B 2
H10F H 0.388658 0.810347 0.578979 0.138 Uiso 0.373(7) 1 calc R U P B 2
C38A C 0.9507(5) 0.5285(8) 0.0903(5) 0.126(7) Uani 0.419(8) 1 d D . P C 2
H38D H 0.959321 0.514280 0.043060 0.189 Uiso 0.419(8) 1 calc R U P C 2
H38E H 0.954518 0.492498 0.123781 0.189 Uiso 0.419(8) 1 calc R U P C 2
H38F H 0.996386 0.559201 0.114106 0.189 Uiso 0.419(8) 1 calc R U P C 2
C39A C 0.7924(5) 0.5134(5) 0.0296(4) 0.077(3) Uani 0.419(8) 1 d D . P C 2
H39D H 0.804354 0.504758 -0.018040 0.116 Uiso 0.419(8) 1 calc R U P C 2
H39E H 0.733391 0.531358 0.019696 0.116 Uiso 0.419(8) 1 calc R U P C 2
H39F H 0.796019 0.474224 0.057888 0.116 Uiso 0.419(8) 1 calc R U P C 2
C40A C 0.8551(12) 0.6216(4) 0.0322(5) 0.136(7) Uani 0.419(8) 1 d D . P C 2
H40D H 0.905336 0.647970 0.058153 0.205 Uiso 0.419(8) 1 calc R U P C 2
H40E H 0.800332 0.643473 0.030296 0.205 Uiso 0.419(8) 1 calc R U P C 2
H40F H 0.856971 0.613044 -0.018849 0.205 Uiso 0.419(8) 1 calc R U P C 2
C29A C 0.4026(5) 0.4003(3) 0.3387(4) 0.0717(10) Uani 0.775(12) 1 d . . P D 2
H29C H 0.416796 0.354897 0.343753 0.086 Uiso 0.775(12) 1 calc R U P D 2
H29D H 0.353404 0.406887 0.292426 0.086 Uiso 0.775(12) 1 calc R U P D 2
C30A C 0.3791(4) 0.4234(3) 0.4047(4) 0.0717(10) Uani 0.775(12) 1 d . . P D 2
H30D H 0.362369 0.467838 0.397484 0.108 Uiso 0.775(12) 1 calc R U P D 2
H30E H 0.429788 0.418941 0.449400 0.108 Uiso 0.775(12) 1 calc R U P D 2
H30F H 0.329693 0.398920 0.411012 0.108 Uiso 0.775(12) 1 calc R U P D 2
C48A C 1.2004(3) 0.7196(2) 0.4673(3) 0.0505(6) Uani 0.620(8) 1 d . . P E 2
H48D H 1.258730 0.739081 0.484105 0.076 Uiso 0.620(8) 1 calc R U P E 2
H48E H 1.198276 0.690055 0.426518 0.076 Uiso 0.620(8) 1 calc R U P E 2
H48F H 1.188862 0.697033 0.509131 0.076 Uiso 0.620(8) 1 calc R U P E 2
C49A C 1.1467(3) 0.8038(3) 0.3706(3) 0.0505(6) Uani 0.620(8) 1 d . . P E 2
H49D H 1.204628 0.823993 0.386301 0.076 Uiso 0.620(8) 1 calc R U P E 2
H49E H 1.101449 0.835532 0.350033 0.076 Uiso 0.620(8) 1 calc R U P E 2
H49F H 1.145610 0.772139 0.332212 0.076 Uiso 0.620(8) 1 calc R U P E 2
C50A C 1.1360(3) 0.8197(3) 0.4997(3) 0.0505(6) Uani 0.620(8) 1 d . . P E 2
H50D H 1.134578 0.798103 0.545672 0.076 Uiso 0.620(8) 1 calc R U P E 2
H50E H 1.086711 0.849195 0.484311 0.076 Uiso 0.620(8) 1 calc R U P E 2
H50F H 1.191509 0.842729 0.508874 0.076 Uiso 0.620(8) 1 calc R U P E 2
C60A C 1.0759(9) 0.5558(8) 0.6743(9) 0.1252(16) Uani 0.289(6) 1 d . . P A 2
H60D H 1.046803 0.552068 0.713648 0.188 Uiso 0.289(6) 1 calc R U P A 2
H60E H 1.133536 0.535317 0.690809 0.188 Uiso 0.289(6) 1 calc R U P A 2
H60F H 1.039744 0.535601 0.628464 0.188 Uiso 0.289(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 H2 0.8800 . ?
N2 C21 1.374(2) . ?
N2 C24 1.371(2) . ?
O7 C55 1.326(2) . ?
O7 C56 1.449(2) . ?
N1 H1 0.8800 . ?
N1 C5 1.382(2) . ?
N1 C12 1.384(2) . ?
N4 H4 0.8800 . ?
N4 C54 1.370(2) . ?
N4 C51 1.374(2) . ?
O3 C55 1.206(2) . ?
N3 H3 0.8800 . ?
N3 C36 1.385(2) . ?
N3 C42 1.384(2) . ?
O6 C25 1.330(3) . ?
O6 C26 1.444(3) . ?
O5 C28 1.316(3) . ?
O5 C29 1.509(16) . ?
O5 C29A 1.470(5) . ?
O2 C25 1.188(3) . ?
C21 C13 1.467(2) . ?
C21 C22 1.371(3) . ?
C5 C6 1.408(2) . ?
C5 C4 1.401(2) . ?
C24 C31 1.471(2) . ?
C24 C23 1.387(2) . ?
C54 C4 1.475(2) . ?
C54 C53 1.387(2) . ?
C12 C13 1.396(2) . ?
C12 C11 1.409(2) . ?
C31 C36 1.395(2) . ?
C31 C32 1.395(2) . ?
C6 C1 1.392(2) . ?
C6 C11 1.448(2) . ?
C4 C3 1.386(2) . ?
C36 C35 1.404(2) . ?
C42 C41 1.411(2) . ?
C42 C43 1.396(2) . ?
C13 C14 1.396(2) . ?
C3 H3A 0.9500 . ?
C3 C2 1.411(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.390(3) . ?
C11 C16 1.396(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(3) . ?
C2 C7 1.527(3) . ?
C41 C35 1.449(2) . ?
C41 C46 1.395(3) . ?
C53 C55 1.468(2) . ?
C53 C52 1.431(2) . ?
C51 C43 1.467(2) . ?
C51 C52 1.376(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(3) . ?
C43 C44 1.388(3) . ?
C22 C23 1.429(3) . ?
C22 C28 1.474(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(3) . ?
C15 C17 1.540(2) . ?
C45 C44 1.407(2) . ?
C45 C46 1.388(3) . ?
C45 C47 1.534(3) . ?
C33 C34 1.384(3) . ?
C33 C37 1.536(2) . ?
O1 C28 1.189(3) . ?
C35 C34 1.394(2) . ?
C23 C25 1.467(3) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C52 C58 1.481(3) . ?
C34 H34 0.9500 . ?
C17 C20 1.541(4) . ?
C17 C18 1.518(3) . ?
C17 C19 1.519(3) . ?
C47 C48 1.496(8) . ?
C47 C49 1.515(10) . ?
C47 C50 1.586(9) . ?
C47 C48A 1.571(5) . ?
C47 C49A 1.536(6) . ?
C47 C50A 1.507(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.487(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.484(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O8 C58 1.336(3) . ?
O8 C59 1.450(3) . ?
C58 O4 1.192(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60 1.508(6) . ?
C59 C60A 1.70(2) . ?
C37 C38 1.513(4) . ?
C37 C39 1.517(5) . ?
C37 C40 1.541(5) . ?
C37 C38A 1.543(7) . ?
C37 C39A 1.509(6) . ?
C37 C40A 1.530(7) . ?
C7 C8 1.493(4) . ?
C7 C9 1.518(5) . ?
C7 C10 1.536(4) . ?
C7 C8A 1.568(7) . ?
C7 C9A 1.496(6) . ?
C7 C10A 1.532(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.45(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.474(7) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 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
C21 N2 H2 124.5 . . ?
C24 N2 H2 124.5 . . ?
C24 N2 C21 110.98(14) . . ?
C55 O7 C56 117.91(16) . . ?
C5 N1 H1 125.8 . . ?
C5 N1 C12 108.40(14) . . ?
C12 N1 H1 125.8 . . ?
C54 N4 H4 124.5 . . ?
C54 N4 C51 110.92(14) . . ?
C51 N4 H4 124.5 . . ?
C36 N3 H3 125.8 . . ?
C42 N3 H3 125.8 . . ?
C42 N3 C36 108.43(14) . . ?
C25 O6 C26 118.64(18) . . ?
C28 O5 C29 126.5(7) . . ?
C28 O5 C29A 115.8(3) . . ?
N2 C21 C13 121.73(15) . . ?
C22 C21 N2 107.08(15) . . ?
C22 C21 C13 130.72(16) . . ?
N1 C5 C6 109.39(15) . . ?
N1 C5 C4 129.58(15) . . ?
C4 C5 C6 120.97(16) . . ?
N2 C24 C31 120.18(15) . . ?
N2 C24 C23 106.78(15) . . ?
C23 C24 C31 133.04(16) . . ?
N4 C54 C4 119.89(15) . . ?
N4 C54 C53 106.91(14) . . ?
C53 C54 C4 133.18(15) . . ?
N1 C12 C13 129.43(15) . . ?
N1 C12 C11 109.40(15) . . ?
C13 C12 C11 121.07(15) . . ?
C36 C31 C24 121.17(15) . . ?
C36 C31 C32 116.81(16) . . ?
C32 C31 C24 121.87(16) . . ?
C5 C6 C11 106.48(15) . . ?
C1 C6 C5 120.23(16) . . ?
C1 C6 C11 133.17(16) . . ?
C5 C4 C54 120.92(15) . . ?
C3 C4 C5 117.00(16) . . ?
C3 C4 C54 121.91(16) . . ?
N3 C36 C31 129.11(16) . . ?
N3 C36 C35 109.39(15) . . ?
C31 C36 C35 121.48(15) . . ?
N3 C42 C41 109.27(15) . . ?
N3 C42 C43 129.58(15) . . ?
C43 C42 C41 121.09(16) . . ?
C12 C13 C21 122.59(15) . . ?
C14 C13 C21 120.34(15) . . ?
C14 C13 C12 116.92(16) . . ?
C4 C3 H3A 118.3 . . ?
C4 C3 C2 123.43(16) . . ?
C2 C3 H3A 118.3 . . ?
C6 C1 H1A 119.9 . . ?
C2 C1 C6 120.24(16) . . ?
C2 C1 H1A 119.9 . . ?
C12 C11 C6 106.29(15) . . ?
C16 C11 C12 119.97(16) . . ?
C16 C11 C6 133.73(16) . . ?
C13 C14 H14 118.2 . . ?
C13 C14 C15 123.52(16) . . ?
C15 C14 H14 118.2 . . ?
C3 C2 C7 120.39(16) . . ?
C1 C2 C3 118.07(16) . . ?
C1 C2 C7 121.51(16) . . ?
C42 C41 C35 106.28(15) . . ?
C46 C41 C42 119.88(16) . . ?
C46 C41 C35 133.83(16) . . ?
C54 C53 C55 125.94(15) . . ?
C54 C53 C52 107.38(15) . . ?
C52 C53 C55 125.90(16) . . ?
N4 C51 C43 121.18(15) . . ?
N4 C51 C52 107.22(14) . . ?
C52 C51 C43 131.24(16) . . ?
C31 C32 H32 118.6 . . ?
C31 C32 C33 122.90(17) . . ?
C33 C32 H32 118.6 . . ?
C42 C43 C51 122.20(16) . . ?
C44 C43 C42 116.92(15) . . ?
C44 C43 C51 120.77(16) . . ?
C21 C22 C23 107.86(16) . . ?
C21 C22 C28 124.67(16) . . ?
C23 C22 C28 127.43(16) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.45(16) . . ?
C15 C16 H16 119.8 . . ?
C14 C15 C17 121.49(16) . . ?
C16 C15 C14 117.89(16) . . ?
C16 C15 C17 120.62(16) . . ?
C44 C45 C47 120.27(16) . . ?
C46 C45 C44 118.16(17) . . ?
C46 C45 C47 121.51(16) . . ?
O7 C55 C53 110.69(15) . . ?
O3 C55 O7 123.58(17) . . ?
O3 C55 C53 125.68(18) . . ?
C32 C33 C37 119.80(16) . . ?
C34 C33 C32 118.79(16) . . ?
C34 C33 C37 121.39(16) . . ?
C36 C35 C41 106.59(15) . . ?
C34 C35 C36 120.05(16) . . ?
C34 C35 C41 133.35(17) . . ?
C24 C23 C22 107.28(15) . . ?
C24 C23 C25 127.54(17) . . ?
C22 C23 C25 124.57(17) . . ?
C43 C44 C45 123.45(17) . . ?
C43 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.26(16) . . ?
C45 C46 H46 119.9 . . ?
C53 C52 C58 127.46(16) . . ?
C51 C52 C53 107.55(15) . . ?
C51 C52 C58 124.96(16) . . ?
C33 C34 C35 119.95(17) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
O6 C25 C23 109.21(16) . . ?
O2 C25 O6 122.66(19) . . ?
O2 C25 C23 128.1(2) . . ?
C15 C17 C20 110.76(18) . . ?
C18 C17 C15 112.55(17) . . ?
C18 C17 C20 105.9(2) . . ?
C18 C17 C19 111.1(3) . . ?
C19 C17 C15 109.12(18) . . ?
C19 C17 C20 107.2(2) . . ?
C45 C47 C50 109.6(3) . . ?
C45 C47 C48A 105.5(2) . . ?
C45 C47 C49A 111.1(2) . . ?
C48 C47 C45 108.8(3) . . ?
C48 C47 C49 108.6(4) . . ?
C48 C47 C50 108.6(4) . . ?
C49 C47 C45 115.0(4) . . ?
C49 C47 C50 106.1(5) . . ?
C49A C47 C48A 107.6(3) . . ?
C50A C47 C45 113.3(2) . . ?
C50A C47 C48A 109.4(3) . . ?
C50A C47 C49A 109.8(3) . . ?
O5 C28 C22 110.79(17) . . ?
O1 C28 O5 123.4(2) . . ?
O1 C28 C22 125.7(2) . . ?
O7 C56 H56A 110.5 . . ?
O7 C56 H56B 110.5 . . ?
O7 C56 C57 106.3(2) . . ?
H56A C56 H56B 108.7 . . ?
C57 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
O6 C26 H26A 110.6 . . ?
O6 C26 H26B 110.6 . . ?
O6 C26 C27 105.8(2) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C58 O8 C59 116.8(2) . . ?
O8 C58 C52 110.63(17) . . ?
O4 C58 C52 125.8(2) . . ?
O4 C58 O8 123.59(19) . . ?
O8 C59 H59A 110.1 . . ?
O8 C59 H59B 110.1 . . ?
O8 C59 H59C 112.4 . . ?
O8 C59 H59D 112.4 . . ?
O8 C59 C60 108.2(3) . . ?
O8 C59 C60A 96.8(5) . . ?
H59A C59 H59B 108.4 . . ?
H59C C59 H59D 110.0 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
C60A C59 H59C 112.4 . . ?
C60A C59 H59D 112.4 . . ?
C33 C37 C40 109.2(2) . . ?
C33 C37 C38A 107.0(4) . . ?
C38 C37 C33 113.6(2) . . ?
C38 C37 C39 109.0(4) . . ?
C38 C37 C40 107.6(4) . . ?
C39 C37 C33 110.0(2) . . ?
C39 C37 C40 107.3(4) . . ?
C39A C37 C33 113.2(3) . . ?
C39A C37 C38A 107.5(6) . . ?
C39A C37 C40A 110.9(7) . . ?
C40A C37 C33 106.9(3) . . ?
C40A C37 C38A 111.3(9) . . ?
C2 C7 C10 107.6(2) . . ?
C2 C7 C8A 109.3(3) . . ?
C2 C7 C10A 108.7(3) . . ?
C8 C7 C2 113.5(2) . . ?
C8 C7 C9 111.5(4) . . ?
C8 C7 C10 108.1(3) . . ?
C9 C7 C2 106.8(3) . . ?
C9 C7 C10 109.3(5) . . ?
C9A C7 C2 116.0(3) . . ?
C9A C7 C8A 105.5(5) . . ?
C9A C7 C10A 110.8(6) . . ?
C10A C7 C8A 106.1(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C29 H29A 110.5 . . ?
O5 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 O5 106.2(14) . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
O5 C29A H29C 110.6 . . ?
O5 C29A H29D 110.6 . . ?
O5 C29A C30A 105.5(4) . . ?
H29C C29A H29D 108.8 . . ?
C30A C29A H29C 110.6 . . ?
C30A C29A H29D 110.6 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47 C50A H50D 109.5 . . ?
C47 C50A H50E 109.5 . . ?
C47 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C59 C60A H60D 109.5 . . ?
C59 C60A H60E 109.5 . . ?
C59 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C21 C13 C12 -43.3(2) . . . . ?
N2 C21 C13 C14 132.10(18) . . . . ?
N2 C21 C22 C23 -1.4(2) . . . . ?
N2 C21 C22 C28 -179.00(18) . . . . ?
N2 C24 C31 C36 41.3(2) . . . . ?
N2 C24 C31 C32 -134.06(18) . . . . ?
N2 C24 C23 C22 0.5(2) . . . . ?
N2 C24 C23 C25 -170.79(18) . . . . ?
N1 C5 C6 C1 -175.86(16) . . . . ?
N1 C5 C6 C11 0.70(19) . . . . ?
N1 C5 C4 C54 0.4(3) . . . . ?
N1 C5 C4 C3 175.82(17) . . . . ?
N1 C12 C13 C21 -4.4(3) . . . . ?
N1 C12 C13 C14 -179.92(17) . . . . ?
N1 C12 C11 C6 2.11(19) . . . . ?
N1 C12 C11 C16 -178.91(16) . . . . ?
N4 C54 C4 C5 46.5(2) . . . . ?
N4 C54 C4 C3 -128.71(18) . . . . ?
N4 C54 C53 C55 -170.31(18) . . . . ?
N4 C54 C53 C52 0.1(2) . . . . ?
N4 C51 C43 C42 -46.0(3) . . . . ?
N4 C51 C43 C44 129.9(2) . . . . ?
N4 C51 C52 C53 -1.1(2) . . . . ?
N4 C51 C52 C58 -179.26(19) . . . . ?
N3 C36 C35 C41 1.4(2) . . . . ?
N3 C36 C35 C34 -178.02(17) . . . . ?
N3 C42 C41 C35 1.5(2) . . . . ?
N3 C42 C41 C46 -178.33(17) . . . . ?
N3 C42 C43 C51 -5.8(3) . . . . ?
N3 C42 C43 C44 178.11(18) . . . . ?
C21 N2 C24 C31 177.94(15) . . . . ?
C21 N2 C24 C23 -1.41(19) . . . . ?
C21 C13 C14 C15 -175.03(17) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C21 C22 C23 C25 172.17(18) . . . . ?
C21 C22 C28 O5 -52.2(3) . . . . ?
C21 C22 C28 O1 125.8(3) . . . . ?
C5 N1 C12 C13 174.53(17) . . . . ?
C5 N1 C12 C11 -1.72(19) . . . . ?
C5 C6 C1 C2 -0.2(3) . . . . ?
C5 C6 C11 C12 -1.70(19) . . . . ?
C5 C6 C11 C16 179.5(2) . . . . ?
C5 C4 C3 C2 -0.9(3) . . . . ?
C24 N2 C21 C13 -171.18(15) . . . . ?
C24 N2 C21 C22 1.76(19) . . . . ?
C24 C31 C36 N3 3.1(3) . . . . ?
C24 C31 C36 C35 -175.25(17) . . . . ?
C24 C31 C32 C33 174.73(17) . . . . ?
C24 C23 C25 O6 141.8(2) . . . . ?
C24 C23 C25 O2 -35.7(4) . . . . ?
C54 N4 C51 C43 -172.62(17) . . . . ?
C54 N4 C51 C52 1.2(2) . . . . ?
C54 C4 C3 C2 174.55(17) . . . . ?
C54 C53 C55 O7 142.17(19) . . . . ?
C54 C53 C55 O3 -35.3(3) . . . . ?
C54 C53 C52 C51 0.7(2) . . . . ?
C54 C53 C52 C58 178.7(2) . . . . ?
C12 N1 C5 C6 0.60(19) . . . . ?
C12 N1 C5 C4 -176.57(17) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
C31 C24 C23 C22 -178.72(18) . . . . ?
C31 C24 C23 C25 10.0(3) . . . . ?
C31 C36 C35 C41 180.00(17) . . . . ?
C31 C36 C35 C34 0.6(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C31 C32 C33 C37 -178.55(18) . . . . ?
C6 C5 C4 C54 -176.54(16) . . . . ?
C6 C5 C4 C3 -1.1(3) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C6 C1 C2 C7 176.23(17) . . . . ?
C6 C11 C16 C15 177.34(19) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C5 C6 C11 178.16(16) . . . . ?
C4 C54 C53 C55 7.7(3) . . . . ?
C4 C54 C53 C52 178.11(19) . . . . ?
C4 C3 C2 C1 2.2(3) . . . . ?
C4 C3 C2 C7 -175.67(17) . . . . ?
C36 N3 C42 C41 -0.7(2) . . . . ?
C36 N3 C42 C43 176.35(19) . . . . ?
C36 C31 C32 C33 -0.9(3) . . . . ?
C36 C35 C34 C33 -1.2(3) . . . . ?
C42 N3 C36 C31 -178.95(18) . . . . ?
C42 N3 C36 C35 -0.4(2) . . . . ?
C42 C41 C35 C36 -1.7(2) . . . . ?
C42 C41 C35 C34 177.5(2) . . . . ?
C42 C41 C46 C45 0.1(3) . . . . ?
C42 C43 C44 C45 1.8(3) . . . . ?
C13 C21 C22 C23 170.70(18) . . . . ?
C13 C21 C22 C28 -6.9(3) . . . . ?
C13 C12 C11 C6 -174.50(15) . . . . ?
C13 C12 C11 C16 4.5(3) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
C13 C14 C15 C17 -178.29(18) . . . . ?
C3 C2 C7 C8 -176.0(3) . . . . ?
C3 C2 C7 C9 60.8(5) . . . . ?
C3 C2 C7 C10 -56.4(4) . . . . ?
C3 C2 C7 C8A 132.1(5) . . . . ?
C3 C2 C7 C9A 13.1(5) . . . . ?
C3 C2 C7 C10A -112.5(6) . . . . ?
C1 C6 C11 C12 174.22(19) . . . . ?
C1 C6 C11 C16 -4.6(4) . . . . ?
C1 C2 C7 C8 6.2(4) . . . . ?
C1 C2 C7 C9 -117.0(5) . . . . ?
C1 C2 C7 C10 125.7(3) . . . . ?
C1 C2 C7 C8A -45.7(6) . . . . ?
C1 C2 C7 C9A -164.8(5) . . . . ?
C1 C2 C7 C10A 69.6(6) . . . . ?
C11 C12 C13 C21 171.50(16) . . . . ?
C11 C12 C13 C14 -4.1(2) . . . . ?
C11 C6 C1 C2 -175.64(19) . . . . ?
C11 C16 C15 C14 -2.0(3) . . . . ?
C11 C16 C15 C17 178.67(17) . . . . ?
C14 C15 C17 C20 -131.8(2) . . . . ?
C14 C15 C17 C18 -13.5(3) . . . . ?
C14 C15 C17 C19 110.3(3) . . . . ?
C41 C42 C43 C51 170.89(18) . . . . ?
C41 C42 C43 C44 -5.2(3) . . . . ?
C41 C35 C34 C33 179.7(2) . . . . ?
C53 C54 C4 C5 -131.3(2) . . . . ?
C53 C54 C4 C3 53.5(3) . . . . ?
C53 C52 C58 O8 128.3(2) . . . . ?
C53 C52 C58 O4 -53.4(3) . . . . ?
C51 N4 C54 C4 -179.14(16) . . . . ?
C51 N4 C54 C53 -0.8(2) . . . . ?
C51 C43 C44 C45 -174.29(18) . . . . ?
C51 C52 C58 O8 -53.9(3) . . . . ?
C51 C52 C58 O4 124.3(2) . . . . ?
C32 C31 C36 N3 178.71(17) . . . . ?
C32 C31 C36 C35 0.4(3) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C32 C33 C37 C38 -179.1(4) . . . . ?
C32 C33 C37 C39 -56.7(4) . . . . ?
C32 C33 C37 C40 60.8(4) . . . . ?
C32 C33 C37 C38A -121.1(7) . . . . ?
C32 C33 C37 C39A -2.8(5) . . . . ?
C32 C33 C37 C40A 119.6(8) . . . . ?
C43 C42 C41 C35 -175.83(17) . . . . ?
C43 C42 C41 C46 4.3(3) . . . . ?
C43 C51 C52 C53 171.9(2) . . . . ?
C43 C51 C52 C58 -6.3(4) . . . . ?
C22 C21 C13 C12 145.61(19) . . . . ?
C22 C21 C13 C14 -39.0(3) . . . . ?
C22 C23 C25 O6 -28.1(3) . . . . ?
C22 C23 C25 O2 154.4(2) . . . . ?
C16 C15 C17 C20 47.5(3) . . . . ?
C16 C15 C17 C18 165.8(2) . . . . ?
C16 C15 C17 C19 -70.3(3) . . . . ?
C55 O7 C56 C57 172.6(2) . . . . ?
C55 C53 C52 C51 171.04(18) . . . . ?
C55 C53 C52 C58 -10.9(3) . . . . ?
C35 C41 C46 C45 -179.7(2) . . . . ?
C23 C24 C31 C36 -139.5(2) . . . . ?
C23 C24 C31 C32 45.1(3) . . . . ?
C23 C22 C28 O5 130.7(2) . . . . ?
C23 C22 C28 O1 -51.3(4) . . . . ?
C44 C45 C46 C41 -3.3(3) . . . . ?
C44 C45 C47 C48 77.0(5) . . . . ?
C44 C45 C47 C49 -160.9(4) . . . . ?
C44 C45 C47 C50 -41.6(4) . . . . ?
C44 C45 C47 C48A 99.5(3) . . . . ?
C44 C45 C47 C49A -144.2(3) . . . . ?
C44 C45 C47 C50A -20.1(4) . . . . ?
C46 C41 C35 C36 178.1(2) . . . . ?
C46 C41 C35 C34 -2.7(4) . . . . ?
C46 C45 C44 C43 2.4(3) . . . . ?
C46 C45 C47 C48 -100.2(4) . . . . ?
C46 C45 C47 C49 21.9(5) . . . . ?
C46 C45 C47 C50 141.2(4) . . . . ?
C46 C45 C47 C48A -77.6(3) . . . . ?
C46 C45 C47 C49A 38.7(4) . . . . ?
C46 C45 C47 C50A 162.7(3) . . . . ?
C52 C53 C55 O7 -26.5(3) . . . . ?
C52 C53 C55 O3 156.1(2) . . . . ?
C52 C51 C43 C42 141.8(2) . . . . ?
C52 C51 C43 C44 -42.3(3) . . . . ?
C34 C33 C37 C38 2.0(4) . . . . ?
C34 C33 C37 C39 124.4(4) . . . . ?
C34 C33 C37 C40 -118.1(4) . . . . ?
C34 C33 C37 C38A 60.1(7) . . . . ?
C34 C33 C37 C39A 178.3(5) . . . . ?
C34 C33 C37 C40A -59.3(8) . . . . ?
C25 O6 C26 C27 169.6(2) . . . . ?
C47 C45 C44 C43 -174.87(19) . . . . ?
C47 C45 C46 C41 173.91(19) . . . . ?
C28 O5 C29 C30 -123.1(16) . . . . ?
C28 O5 C29A C30A -157.8(5) . . . . ?
C28 C22 C23 C24 178.08(19) . . . . ?
C28 C22 C23 C25 -10.3(3) . . . . ?
C56 O7 C55 O3 -2.8(3) . . . . ?
C56 O7 C55 C53 179.73(17) . . . . ?
C26 O6 C25 O2 -12.5(4) . . . . ?
C26 O6 C25 C23 169.8(2) . . . . ?
C58 O8 C59 C60 -165.9(4) . . . . ?
C58 O8 C59 C60A 137.7(6) . . . . ?
C59 O8 C58 C52 174.6(3) . . . . ?
C59 O8 C58 O4 -3.7(4) . . . . ?
C37 C33 C34 C35 179.57(18) . . . . ?
C29 O5 C28 C22 -162.2(13) . . . . ?
C29 O5 C28 O1 19.8(14) . . . . ?
C29A O5 C28 C22 167.9(4) . . . . ?
C29A O5 C28 O1 -10.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 331.3 70.0 ?
2 0.000 0.500 0.500 331.3 70.0 ?
3 0.386 0.219 0.681 51.0 17.0 ?
4 0.386 0.281 0.181 51.0 17.0 ?
5 0.377 0.010 0.603 12.6 0.0 ?
6 0.377 0.490 0.103 12.6 0.0 ?
7 0.614 0.719 0.819 51.0 17.0 ?
8 0.614 0.781 0.319 51.0 17.0 ?
9 0.623 0.510 0.897 12.6 0.0 ?
10 0.623 0.990 0.397 12.6 0.0 ?

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

data_lar-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2219688'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H33 N2 O4), C4 H10 O, 2(C16 H36 N)'
_chemical_formula_sum            'C96 H148 N6 O9'
_chemical_formula_weight         1530.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H124 N8 O12'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.4296(3)
_cell_length_b                   29.0372(5)
_cell_length_c                   18.0368(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2569(12)
_cell_angle_gamma                90
_cell_volume                     9126.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34578
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      76.1370
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30978
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.479
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -31.00   0.50    8.00    --  -47.79 135.00  31.00  136
  2  ω    -99.00 -53.00   0.50    8.00    --  -47.79 135.00-148.00   92
  3  ω     35.00  60.00   0.50    8.00    --   47.79-135.00 146.00   50
  4  ω     67.00  99.00   0.50    8.00    --   47.79 135.00-148.00   64
  5  ω     70.00 119.00   0.50    8.00    --   47.79 135.00  31.00   98
  6  ω   -119.00 -32.00   0.50   31.00    -- -104.52 135.00-148.00  174
  7  ω   -119.00 -32.00   0.50   31.00    -- -104.52 135.00  31.00  174
  8  ω   -146.00-121.00   0.50   31.00    -- -104.52-135.00 146.00   50
  9  ω   -146.00-121.00   0.50   31.00    -- -104.52-135.00 -33.00   50
 10  ω     51.00  76.00   0.50   31.00    --  104.52-135.00 -33.00   50
 11  ω     84.00 123.00   0.50   31.00    --  104.52 135.00  31.00   78
 12  ω   -119.00 -82.00   0.50    8.00    --  -47.79 -57.00 -60.00   74
 13  ω    -23.00  39.00   0.50    8.00    --   47.79 -38.00 -90.00  124
 14  ω     82.00 119.00   0.50    8.00    --   47.79  57.00 -30.00   74
 15  ω     83.00 119.00   0.50    8.00    --   47.79  57.00  30.00   72
 16  ω   -172.00-100.00   0.50   31.00    -- -104.52 -77.00  60.00  144
 17  ω   -166.00-102.00   0.50   31.00    -- -104.52 -77.00   0.00  128
 18  ω   -110.00 -37.00   0.50   31.00    -- -104.52 125.00 -30.00  146
 19  ω   -177.00-100.00   0.50   31.00    -- -104.52 -77.00 -90.00  154
 20  ω     32.00 110.00   0.50   31.00    --  104.52 -77.00 -60.00  156
 21  ω     34.00  67.00   0.50   31.00    --  104.52 -61.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004675000
_diffrn_orient_matrix_UB_12      0.0530468000
_diffrn_orient_matrix_UB_13      0.0023908000
_diffrn_orient_matrix_UB_21      -0.0006695000
_diffrn_orient_matrix_UB_22      -0.0014631000
_diffrn_orient_matrix_UB_23      0.0853482000
_diffrn_orient_matrix_UB_31      0.0884003000
_diffrn_orient_matrix_UB_32      -0.0003059000
_diffrn_orient_matrix_UB_33      0.0025323000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26841
_reflns_number_total             30978
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         30978
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.044
_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)+(0.0631P)²+1.6018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          
'The two tetrakis-n-butyl ammonium ions had a single n-butyl group that was disordered.  The disorder affected the last two carbon atoms on the group.  The lower occupancy atoms of those groups were refined isotropically.  The geometry of the affected groups was restrained to be equivalent.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5853(5)
 0.4147(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C75-C74
 1.52 with sigma of 0.02
 C92-C91
 1.52 with sigma of 0.02
 C74-C76
 2.5 with sigma of 0.03
 C90-C92
 2.5 with sigma of 0.03
 C76-C75
 1.52 with sigma of 0.02
 C92A-C90
 2.5 with sigma of 0.03
 C92A-C91
 1.52 with sigma of 0.02
 C75A-C74
 1.52 with sigma of 0.02
 C74-C76A
 2.5 with sigma of 0.03
 C91-C90
 1.52 with sigma of 0.02
 C76A-C75A
 1.52 with sigma of 0.02
 C91A-C92A
 1.52 with sigma of 0.02
 C92A-C91A
 1.52 with sigma of 0.02
 C91A-C90
 1.52 with sigma of 0.02
 C90-C92A
 2.55 with sigma of 0.03
 C73-C75A
 2.52 with sigma of 0.02
 C76A-C74
 2.52 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(H109)=Sof(H110)=Sof(C92A)=Sof(H116)=Sof(H117)=Sof(H118)=Sof(C91A)=
 Sof(H124)=Sof(H125)=1-FVAR(1)
 Sof(H107)=Sof(H108)=Sof(C91)=Sof(H111)=Sof(H112)=Sof(C92)=Sof(H113)=Sof(H114)=
 Sof(H115)=FVAR(1)
 Sof(H71)=Sof(H72)=Sof(C76A)=Sof(H119)=Sof(H120)=Sof(H121)=Sof(C75A)=Sof(H122)=
 Sof(H123)=1-FVAR(2)
 Sof(H69)=Sof(H70)=Sof(C75)=Sof(H73)=Sof(H74)=Sof(C76)=Sof(H75)=Sof(H76)=
 Sof(H77)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C18(HE,HF), C21(HJ,HK), C48(H12,H13), C51(H17,H18), C93(H93A,H93B), C95(H95A,
 H95B), C61(H40,H41), C62(H42,H43), C63(H44,H45), C65(H49,H50), C66(H51,H52),
 C67(H53,H54), C69(H58,H59), C70(H60,H61), C71(H62,H63), C73(H67,H68), C74(H69,
 H70), C74(H71,H72), C75(H73,H74), C77(H78,H79), C78(H80,H81), C79(H82,H83),
 C81(H87,H88), C82(H89,H90), C83(H91,H92), C85(H96,H97), C86(H98,H99), C87(H100,
 H101), C89(H105,H106), C90(H107,H108), C90(H109,H110), C91(H111,H112),
 C75A(H122,H123), C91A(H124,H125)
6.b Aromatic/amide H refined with riding coordinates:
 C8(HA), C10(HB), C13(HC), C15(HD), C38(H8), C40(H9), C43(H10), C45(H11)
6.c Idealised Me refined as rotating group:
 C19(HG,HH,HI), C22(HL,HM,HN), C24(HO,HP,HQ), C25(HR,HS,HT), C26(HU,HV,HW),
 C28(HX,HY,HZ), C29(H1,H2,H3), C30(H4,H5,H6), C49(H14,H15,H16), C52(H19,H20,
 H21), C54(H22,H23,H24), C55(H25,H26,H27), C56(H28,H29,H30), C58(H31,H32,H33),
 C59(H34,H35,H36), C60(H37,H38,H39), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C),
 C64(H46,H47,H48), C68(H55,H56,H57), C72(H64,H65,H66), C76(H75,H76,H77),
 C80(H84,H85,H86), C84(H93,H94,H95), C88(H102,H103,H104), C92(H113,H114,H115),
 C92A(H116,H117,H118), C76A(H119,H120,H121)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.82325(6) 0.43826(4) 0.65611(5) 0.0246(2) Uani 1 1 d . . . . .
O2 O 0.83944(6) 0.46026(4) 0.53848(5) 0.0236(2) Uani 1 1 d . . . . .
O3 O 0.85247(6) 0.55700(4) 0.59244(5) 0.0255(2) Uani 1 1 d . . . . .
O4 O 0.77594(6) 0.59003(4) 0.50567(5) 0.0228(2) Uani 1 1 d . . . . .
N1 N 0.60007(6) 0.50401(4) 0.57896(6) 0.0159(2) Uani 1 1 d . . . . .
N2 N 0.49352(6) 0.56895(4) 0.48569(6) 0.0156(2) Uani 1 1 d . . . . .
H H 0.4949(11) 0.5401(8) 0.4857(9) 0.026(5) Uiso 1 1 d . . . . .
C1 C 0.65046(7) 0.46836(5) 0.59347(7) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.72662(8) 0.48432(5) 0.59415(7) 0.0164(3) Uani 1 1 d . . . . .
C3 C 0.72268(8) 0.53192(5) 0.57732(7) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.64392(8) 0.54246(5) 0.57106(7) 0.0158(3) Uani 1 1 d . . . . .
C5 C 0.61127(8) 0.58888(5) 0.56349(7) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.54447(8) 0.59855(5) 0.52120(7) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.52192(8) 0.64424(5) 0.50617(7) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.56110(8) 0.68147(5) 0.53839(7) 0.0189(3) Uani 1 1 d . . . . .
HA H 0.545284 0.712170 0.528155 0.023 Uiso 1 1 calc R U . . .
C9 C 0.62351(8) 0.67287(5) 0.58558(7) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.64719(8) 0.62697(5) 0.59607(7) 0.0189(3) Uani 1 1 d . . . . .
HB H 0.690678 0.621554 0.627537 0.023 Uiso 1 1 calc R U . . .
C11 C 0.43994(8) 0.59466(5) 0.44602(7) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.45616(8) 0.64169(5) 0.45588(7) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.41247(8) 0.67537(5) 0.41924(7) 0.0200(3) Uani 1 1 d . . . . .
HC H 0.423894 0.707112 0.425933 0.024 Uiso 1 1 calc R U . . .
C14 C 0.35208(8) 0.66167(5) 0.37289(7) 0.0205(3) Uani 1 1 d . . . . .
C15 C 0.33430(8) 0.61444(5) 0.36750(7) 0.0189(3) Uani 1 1 d . . . . .
HD H 0.291842 0.605676 0.336730 0.023 Uiso 1 1 calc R U . . .
C16 C 0.37510(7) 0.57970(5) 0.40450(7) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.79936(8) 0.45853(5) 0.60154(7) 0.0175(3) Uani 1 1 d . . . . .
C18 C 0.91591(9) 0.44083(7) 0.54321(9) 0.0332(4) Uani 1 1 d . . . . .
HE H 0.913554 0.407842 0.556851 0.040 Uiso 1 1 calc R U . . .
HF H 0.947382 0.457234 0.581176 0.040 Uiso 1 1 calc R U . . .
C19 C 0.95024(10) 0.44646(8) 0.46752(9) 0.0411(4) Uani 1 1 d . . . . .
HG H 0.920454 0.428418 0.431103 0.062 Uiso 1 1 calc R U . . .
HH H 1.003468 0.435563 0.469029 0.062 Uiso 1 1 calc R U . . .
HI H 0.949053 0.479035 0.453360 0.062 Uiso 1 1 calc R U . . .
C20 C 0.78989(8) 0.56014(5) 0.56200(7) 0.0178(3) Uani 1 1 d . . . . .
C21 C 0.83769(9) 0.62064(6) 0.48697(8) 0.0280(3) Uani 1 1 d . . . . .
HJ H 0.882568 0.602938 0.470022 0.034 Uiso 1 1 calc R U . . .
HK H 0.853606 0.639392 0.530495 0.034 Uiso 1 1 calc R U . . .
C22 C 0.80643(12) 0.65109(7) 0.42539(10) 0.0399(4) Uani 1 1 d . . . . .
HL H 0.792794 0.632113 0.382139 0.060 Uiso 1 1 calc R U . . .
HM H 0.845528 0.673617 0.411755 0.060 Uiso 1 1 calc R U . . .
HN H 0.760691 0.667260 0.442358 0.060 Uiso 1 1 calc R U . . .
C23 C 0.66572(8) 0.71169(5) 0.62752(7) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.65785(11) 0.70309(6) 0.71068(8) 0.0341(4) Uani 1 1 d . . . . .
HO H 0.603380 0.702479 0.722997 0.051 Uiso 1 1 calc R U . . .
HP H 0.683668 0.727818 0.738544 0.051 Uiso 1 1 calc R U . . .
HQ H 0.681477 0.673484 0.723785 0.051 Uiso 1 1 calc R U . . .
C25 C 0.75103(9) 0.71163(6) 0.60753(9) 0.0304(3) Uani 1 1 d . . . . .
HR H 0.773458 0.681491 0.619305 0.046 Uiso 1 1 calc R U . . .
HS H 0.778127 0.735544 0.636126 0.046 Uiso 1 1 calc R U . . .
HT H 0.755863 0.717834 0.554433 0.046 Uiso 1 1 calc R U . . .
C26 C 0.63279(10) 0.75910(5) 0.60862(9) 0.0293(3) Uani 1 1 d . . . . .
HU H 0.636655 0.764625 0.555236 0.044 Uiso 1 1 calc R U . . .
HV H 0.661781 0.782786 0.635945 0.044 Uiso 1 1 calc R U . . .
HW H 0.578797 0.760306 0.622563 0.044 Uiso 1 1 calc R U . . .
C27 C 0.30294(9) 0.69621(5) 0.32836(8) 0.0243(3) Uani 1 1 d . . . . .
C28 C 0.30031(11) 0.68144(6) 0.24658(9) 0.0353(4) Uani 1 1 d . . . . .
HX H 0.276069 0.651086 0.242143 0.053 Uiso 1 1 calc R U . . .
HY H 0.352650 0.679882 0.227974 0.053 Uiso 1 1 calc R U . . .
HZ H 0.270523 0.703936 0.217441 0.053 Uiso 1 1 calc R U . . .
C29 C 0.22142(10) 0.69584(6) 0.35832(10) 0.0353(4) Uani 1 1 d . . . . .
H1 H 0.222675 0.705896 0.410196 0.053 Uiso 1 1 calc R U . . .
H2 H 0.200446 0.664569 0.355095 0.053 Uiso 1 1 calc R U . . .
H3 H 0.188954 0.716808 0.328844 0.053 Uiso 1 1 calc R U . . .
C30 C 0.33558(11) 0.74491(6) 0.33297(10) 0.0350(4) Uani 1 1 d . . . . .
H4 H 0.304398 0.765528 0.301587 0.053 Uiso 1 1 calc R U . . .
H5 H 0.388540 0.744841 0.315819 0.053 Uiso 1 1 calc R U . . .
H6 H 0.334745 0.755655 0.384450 0.053 Uiso 1 1 calc R U . . .
O5 O 0.15652(6) 1.05278(4) 0.60992(6) 0.0274(2) Uani 1 1 d . . . . .
O6 O 0.22725(6) 1.09005(4) 0.52605(5) 0.0251(2) Uani 1 1 d . . . . .
O7 O 0.18825(6) 0.92893(4) 0.65266(6) 0.0287(2) Uani 1 1 d . . . . .
O8 O 0.16324(6) 0.95830(4) 0.53962(5) 0.0259(2) Uani 1 1 d . . . . .
N3 N 0.40587(6) 0.99891(4) 0.58062(6) 0.0168(2) Uani 1 1 d . . . . .
N4 N 0.49523(6) 0.93041(4) 0.50558(6) 0.0164(2) Uani 1 1 d . . . . .
H7 H 0.4963(10) 0.9604(7) 0.5109(9) 0.023(4) Uiso 1 1 d . . . . .
C31 C 0.36181(8) 1.03756(5) 0.57901(7) 0.0166(3) Uani 1 1 d . . . . .
C32 C 0.28330(8) 1.02658(5) 0.58483(7) 0.0180(3) Uani 1 1 d . . . . .
C33 C 0.28052(8) 0.97829(5) 0.59537(7) 0.0173(3) Uani 1 1 d . . . . .
C34 C 0.35650(8) 0.96258(5) 0.59138(7) 0.0169(3) Uani 1 1 d . . . . .
C35 C 0.38275(8) 0.91470(5) 0.58738(7) 0.0173(3) Uani 1 1 d . . . . .
C36 C 0.44470(7) 0.90230(5) 0.54246(7) 0.0163(3) Uani 1 1 d . . . . .
C37 C 0.46022(8) 0.85613(5) 0.52492(7) 0.0177(3) Uani 1 1 d . . . . .
C38 C 0.42014(8) 0.82039(5) 0.55864(7) 0.0198(3) Uani 1 1 d . . . . .
H8 H 0.430958 0.789186 0.546999 0.024 Uiso 1 1 calc R U . . .
C39 C 0.36427(8) 0.83127(5) 0.60944(7) 0.0201(3) Uani 1 1 d . . . . .
C40 C 0.34566(8) 0.87789(5) 0.62149(7) 0.0194(3) Uani 1 1 d . . . . .
H9 H 0.305639 0.884692 0.654694 0.023 Uiso 1 1 calc R U . . .
C41 C 0.54325(8) 0.90315(5) 0.46408(7) 0.0162(3) Uani 1 1 d . . . . .
C42 C 0.60612(8) 0.91576(5) 0.42155(7) 0.0167(3) Uani 1 1 d . . . . .
C43 C 0.63915(8) 0.88004(5) 0.38080(7) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.679991 0.887629 0.348980 0.022 Uiso 1 1 calc R U . . .
C44 C 0.61588(8) 0.83387(5) 0.38390(7) 0.0194(3) Uani 1 1 d . . . . .
C45 C 0.55750(8) 0.82212(5) 0.43198(7) 0.0190(3) Uani 1 1 d . . . . .
H11 H 0.542305 0.790900 0.437326 0.023 Uiso 1 1 calc R U . . .
C46 C 0.52165(8) 0.85670(5) 0.47214(7) 0.0179(3) Uani 1 1 d . . . . .
C47 C 0.21650(8) 1.05665(5) 0.57712(7) 0.0193(3) Uani 1 1 d . . . . .
C48 C 0.17098(10) 1.12648(6) 0.52237(9) 0.0316(3) Uani 1 1 d . . . . .
H12 H 0.163785 1.140023 0.572111 0.038 Uiso 1 1 calc R U . . .
H13 H 0.121018 1.114456 0.503761 0.038 Uiso 1 1 calc R U . . .
C49 C 0.20143(13) 1.16218(7) 0.46993(12) 0.0487(5) Uani 1 1 d . . . . .
H14 H 0.204036 1.149048 0.419993 0.073 Uiso 1 1 calc R U . . .
H15 H 0.252863 1.171737 0.486701 0.073 Uiso 1 1 calc R U . . .
H16 H 0.167179 1.188945 0.469001 0.073 Uiso 1 1 calc R U . . .
C50 C 0.20811(8) 0.95231(5) 0.60093(7) 0.0202(3) Uani 1 1 d . . . . .
C51 C 0.08650(10) 0.93987(8) 0.54365(10) 0.0388(4) Uani 1 1 d . . . . .
H17 H 0.057236 0.956408 0.581824 0.047 Uiso 1 1 calc R U . . .
H18 H 0.088291 0.906782 0.556783 0.047 Uiso 1 1 calc R U . . .
C52 C 0.04899(10) 0.94632(8) 0.46830(10) 0.0436(5) Uani 1 1 d . . . . .
H19 H 0.077209 0.928712 0.431407 0.065 Uiso 1 1 calc R U . . .
H20 H 0.049533 0.979054 0.455093 0.065 Uiso 1 1 calc R U . . .
H21 H -0.004166 0.935383 0.469384 0.065 Uiso 1 1 calc R U . . .
C53 C 0.32297(9) 0.79394(5) 0.65391(8) 0.0237(3) Uani 1 1 d . . . . .
C54 C 0.35222(11) 0.74580(6) 0.63579(10) 0.0370(4) Uani 1 1 d . . . . .
H22 H 0.407461 0.744132 0.646797 0.056 Uiso 1 1 calc R U . . .
H23 H 0.342603 0.739299 0.583089 0.056 Uiso 1 1 calc R U . . .
H24 H 0.325385 0.723048 0.665857 0.056 Uiso 1 1 calc R U . . .
C55 C 0.33863(13) 0.80319(7) 0.73659(9) 0.0430(5) Uani 1 1 d . . . . .
H25 H 0.317125 0.833174 0.749932 0.064 Uiso 1 1 calc R U . . .
H26 H 0.394124 0.803295 0.746591 0.064 Uiso 1 1 calc R U . . .
H27 H 0.314651 0.779008 0.766083 0.064 Uiso 1 1 calc R U . . .
C56 C 0.23684(10) 0.79608(6) 0.63707(10) 0.0352(4) Uani 1 1 d . . . . .
H28 H 0.227070 0.789203 0.584514 0.053 Uiso 1 1 calc R U . . .
H29 H 0.217742 0.827003 0.648254 0.053 Uiso 1 1 calc R U . . .
H30 H 0.210394 0.773423 0.667632 0.053 Uiso 1 1 calc R U . . .
C57 C 0.65142(8) 0.79626(5) 0.33512(7) 0.0222(3) Uani 1 1 d . . . . .
C58 C 0.58947(10) 0.77756(7) 0.28153(9) 0.0358(4) Uani 1 1 d . . . . .
H31 H 0.570355 0.802560 0.249642 0.054 Uiso 1 1 calc R U . . .
H32 H 0.547028 0.764897 0.309876 0.054 Uiso 1 1 calc R U . . .
H33 H 0.611416 0.753263 0.250809 0.054 Uiso 1 1 calc R U . . .
C59 C 0.68223(11) 0.75649(6) 0.38294(9) 0.0360(4) Uani 1 1 d . . . . .
H34 H 0.640317 0.743332 0.411448 0.054 Uiso 1 1 calc R U . . .
H35 H 0.722352 0.767992 0.417062 0.054 Uiso 1 1 calc R U . . .
H36 H 0.703724 0.732707 0.350927 0.054 Uiso 1 1 calc R U . . .
C60 C 0.71709(10) 0.81504(6) 0.28961(9) 0.0337(4) Uani 1 1 d . . . . .
H37 H 0.757469 0.826998 0.323014 0.051 Uiso 1 1 calc R U . . .
H38 H 0.698000 0.839889 0.257404 0.051 Uiso 1 1 calc R U . . .
H39 H 0.738040 0.790293 0.259134 0.051 Uiso 1 1 calc R U . . .
O9 O 0.00260(11) 0.76521(8) 0.50494(11) 0.0798(6) Uani 1 1 d . U . . .
C93 C 0.0011(3) 0.72419(16) 0.4664(2) 0.1259(17) Uani 1 1 d . U . . .
H93A H -0.045261 0.706536 0.479591 0.151 Uiso 1 1 calc R U . . .
H93B H 0.046656 0.705611 0.480682 0.151 Uiso 1 1 calc R U . . .
C94 C 0.0005(2) 0.73228(18) 0.3852(2) 0.1154(14) Uani 1 1 d . U . . .
H94A H 0.001734 0.702653 0.359242 0.173 Uiso 1 1 calc R U . . .
H94B H 0.045564 0.750500 0.372243 0.173 Uiso 1 1 calc R U . . .
H94C H -0.046241 0.749023 0.370533 0.173 Uiso 1 1 calc R U . . .
C95 C 0.0015(2) 0.76198(12) 0.58264(18) 0.0904(11) Uani 1 1 d . U . . .
H95A H 0.043984 0.741916 0.600303 0.108 Uiso 1 1 calc R U . . .
H95B H -0.047444 0.747805 0.597741 0.108 Uiso 1 1 calc R U . . .
C96 C 0.0093(2) 0.80722(13) 0.6166(2) 0.0937(10) Uani 1 1 d . U . . .
H96A H -0.030210 0.827848 0.595960 0.141 Uiso 1 1 calc R U . . .
H96B H 0.060200 0.819743 0.606410 0.141 Uiso 1 1 calc R U . . .
H96C H 0.003185 0.804538 0.670309 0.141 Uiso 1 1 calc R U . . .
N5 N 0.33225(7) 0.97298(5) 0.33610(6) 0.0238(3) Uani 1 1 d . . . . .
C61 C 0.31002(9) 0.93869(6) 0.39615(8) 0.0276(3) Uani 1 1 d . . . . .
H40 H 0.357445 0.923898 0.415765 0.033 Uiso 1 1 calc R U . . .
H41 H 0.287175 0.956061 0.437414 0.033 Uiso 1 1 calc R U . . .
C62 C 0.25435(10) 0.90114(6) 0.37244(8) 0.0314(3) Uani 1 1 d . . . . .
H42 H 0.274748 0.884514 0.329193 0.038 Uiso 1 1 calc R U . . .
H43 H 0.204603 0.915106 0.357344 0.038 Uiso 1 1 calc R U . . .
C63 C 0.24213(11) 0.86721(6) 0.43593(9) 0.0341(4) Uani 1 1 d . . . . .
H44 H 0.291225 0.851445 0.447841 0.041 Uiso 1 1 calc R U . . .
H45 H 0.226774 0.884502 0.480531 0.041 Uiso 1 1 calc R U . . .
C64 C 0.18155(12) 0.83149(7) 0.41752(10) 0.0410(4) Uani 1 1 d . . . . .
H46 H 0.197079 0.813684 0.374200 0.061 Uiso 1 1 calc R U . . .
H47 H 0.132554 0.846857 0.406509 0.061 Uiso 1 1 calc R U . . .
H48 H 0.175748 0.810770 0.459919 0.061 Uiso 1 1 calc R U . . .
C65 C 0.38587(9) 1.00796(6) 0.37368(8) 0.0267(3) Uani 1 1 d . . . . .
H49 H 0.357646 1.023172 0.413937 0.032 Uiso 1 1 calc R U . . .
H50 H 0.429367 0.991005 0.396993 0.032 Uiso 1 1 calc R U . . .
C66 C 0.41842(9) 1.04531(6) 0.32377(8) 0.0253(3) Uani 1 1 d . . . . .
H51 H 0.474242 1.047731 0.334385 0.030 Uiso 1 1 calc R U . . .
H52 H 0.411806 1.035194 0.271598 0.030 Uiso 1 1 calc R U . . .
C67 C 0.38341(10) 1.09308(6) 0.33096(9) 0.0304(3) Uani 1 1 d . . . . .
H53 H 0.384507 1.102416 0.383764 0.036 Uiso 1 1 calc R U . . .
H54 H 0.329152 1.092231 0.313599 0.036 Uiso 1 1 calc R U . . .
C68 C 0.42711(11) 1.12839(6) 0.28566(9) 0.0348(4) Uani 1 1 d . . . . .
H55 H 0.425716 1.119313 0.233313 0.052 Uiso 1 1 calc R U . . .
H56 H 0.480522 1.129826 0.303629 0.052 Uiso 1 1 calc R U . . .
H57 H 0.403154 1.158714 0.290918 0.052 Uiso 1 1 calc R U . . .
C69 C 0.37183(9) 0.94838(6) 0.27306(7) 0.0252(3) Uani 1 1 d . . . . .
H58 H 0.336361 0.924721 0.252607 0.030 Uiso 1 1 calc R U . . .
H59 H 0.381028 0.971007 0.233180 0.030 Uiso 1 1 calc R U . . .
C70 C 0.44746(10) 0.92525(6) 0.29328(9) 0.0315(3) Uani 1 1 d . . . . .
H60 H 0.440206 0.904013 0.335489 0.038 Uiso 1 1 calc R U . . .
H61 H 0.485582 0.948846 0.308707 0.038 Uiso 1 1 calc R U . . .
C71 C 0.47734(11) 0.89833(7) 0.22675(10) 0.0415(4) Uani 1 1 d . . . . .
H62 H 0.478380 0.919073 0.183225 0.050 Uiso 1 1 calc R U . . .
H63 H 0.530711 0.888436 0.237887 0.050 Uiso 1 1 calc R U . . .
C72 C 0.42964(15) 0.85632(8) 0.20696(14) 0.0594(6) Uani 1 1 d . . . . .
H64 H 0.454158 0.839311 0.166963 0.089 Uiso 1 1 calc R U . . .
H65 H 0.378181 0.866042 0.190505 0.089 Uiso 1 1 calc R U . . .
H66 H 0.425702 0.836419 0.250591 0.089 Uiso 1 1 calc R U . . .
C73 C 0.26229(9) 0.99619(6) 0.30167(8) 0.0274(3) Uani 1 1 d D . . . .
H67 H 0.280024 1.019162 0.265270 0.033 Uiso 1 1 calc R U . . .
H68 H 0.232333 0.972658 0.273843 0.033 Uiso 1 1 calc R U . . .
C74 C 0.20896(10) 1.02018(7) 0.35439(10) 0.0380(4) Uani 1 1 d D . . . .
H69 H 0.235276 1.046387 0.379142 0.046 Uiso 0.743(6) 1 calc R U P A 1
H70 H 0.191273 0.998506 0.392792 0.046 Uiso 0.743(6) 1 calc R U P A 1
H71 H 0.184321 0.995319 0.382932 0.046 Uiso 0.257(6) 1 calc R U P A 2
H72 H 0.242675 1.036932 0.390086 0.046 Uiso 0.257(6) 1 calc R U P A 2
C75 C 0.13911(14) 1.03765(10) 0.30490(16) 0.0360(7) Uani 0.743(6) 1 d D . P A 1
H73 H 0.158703 1.054438 0.261455 0.043 Uiso 0.743(6) 1 calc R U P A 1
H74 H 0.109259 1.010844 0.286423 0.043 Uiso 0.743(6) 1 calc R U P A 1
C76 C 0.08738(14) 1.06890(10) 0.34778(14) 0.0426(8) Uani 0.743(6) 1 d D . P A 1
H75 H 0.041733 1.076316 0.317407 0.064 Uiso 0.743(6) 1 calc R U P A 1
H76 H 0.114899 1.097350 0.360541 0.064 Uiso 0.743(6) 1 calc R U P A 1
H77 H 0.071837 1.053397 0.393312 0.064 Uiso 0.743(6) 1 calc R U P A 1
N6 N 0.15417(8) 1.02804(5) 0.83661(6) 0.0253(3) Uani 1 1 d . . . . .
C77 C 0.17777(10) 1.06093(6) 0.89881(8) 0.0297(3) Uani 1 1 d . . . . .
H78 H 0.130722 1.074077 0.920134 0.036 Uiso 1 1 calc R U . . .
H79 H 0.204259 1.042983 0.938400 0.036 Uiso 1 1 calc R U . . .
C78 C 0.22971(10) 1.10034(6) 0.87664(8) 0.0319(4) Uani 1 1 d . . . . .
H80 H 0.204079 1.118701 0.837035 0.038 Uiso 1 1 calc R U . . .
H81 H 0.277919 1.087798 0.856778 0.038 Uiso 1 1 calc R U . . .
C79 C 0.24821(12) 1.13123(6) 0.94299(9) 0.0364(4) Uani 1 1 d . . . . .
H82 H 0.201140 1.147769 0.957334 0.044 Uiso 1 1 calc R U . . .
H83 H 0.265120 1.111889 0.985493 0.044 Uiso 1 1 calc R U . . .
C80 C 0.31056(13) 1.16610(7) 0.92639(10) 0.0420(4) Uani 1 1 d . . . . .
H84 H 0.293591 1.185796 0.885069 0.063 Uiso 1 1 calc R U . . .
H85 H 0.357571 1.149873 0.913015 0.063 Uiso 1 1 calc R U . . .
H86 H 0.320721 1.185127 0.970403 0.063 Uiso 1 1 calc R U . . .
C81 C 0.10640(10) 0.99039(6) 0.87190(8) 0.0313(4) Uani 1 1 d . . . . .
H87 H 0.061121 1.004938 0.894405 0.038 Uiso 1 1 calc R U . . .
H88 H 0.137331 0.976272 0.912589 0.038 Uiso 1 1 calc R U . . .
C82 C 0.07808(10) 0.95183(6) 0.81993(9) 0.0323(4) Uani 1 1 d . . . . .
H89 H 0.022746 0.946720 0.828088 0.039 Uiso 1 1 calc R U . . .
H90 H 0.083663 0.962151 0.768015 0.039 Uiso 1 1 calc R U . . .
C83 C 0.12004(12) 0.90630(7) 0.83002(9) 0.0393(4) Uani 1 1 d . . . . .
H91 H 0.120460 0.897668 0.883127 0.047 Uiso 1 1 calc R U . . .
H92 H 0.173934 0.910002 0.814860 0.047 Uiso 1 1 calc R U . . .
C84 C 0.08252(14) 0.86791(7) 0.78457(11) 0.0486(5) Uani 1 1 d . . . . .
H93 H 0.084455 0.875596 0.731733 0.073 Uiso 1 1 calc R U . . .
H94 H 0.028923 0.864455 0.798911 0.073 Uiso 1 1 calc R U . . .
H95 H 0.110049 0.838975 0.793799 0.073 Uiso 1 1 calc R U . . .
C85 C 0.10735(9) 1.05323(6) 0.77686(8) 0.0275(3) Uani 1 1 d . . . . .
H96 H 0.139401 1.078188 0.756587 0.033 Uiso 1 1 calc R U . . .
H97 H 0.095979 1.031370 0.735949 0.033 Uiso 1 1 calc R U . . .
C86 C 0.03232(10) 1.07401(7) 0.80158(10) 0.0389(4) Uani 1 1 d . . . . .
H98 H 0.042461 1.095659 0.843055 0.047 Uiso 1 1 calc R U . . .
H99 H -0.001662 1.049293 0.819611 0.047 Uiso 1 1 calc R U . . .
C87 C -0.00771(12) 1.09959(8) 0.73741(11) 0.0498(5) Uani 1 1 d . . . . .
H100 H -0.013577 1.078221 0.694894 0.060 Uiso 1 1 calc R U . . .
H101 H -0.059803 1.108488 0.752872 0.060 Uiso 1 1 calc R U . . .
C88 C 0.03305(17) 1.14157(12) 0.71224(19) 0.0867(11) Uani 1 1 d . . . . .
H102 H 0.001244 1.157663 0.674998 0.130 Uiso 1 1 calc R U . . .
H103 H 0.081919 1.132748 0.690451 0.130 Uiso 1 1 calc R U . . .
H104 H 0.042836 1.161978 0.754679 0.130 Uiso 1 1 calc R U . . .
C89 C 0.22356(9) 1.00818(6) 0.79893(8) 0.0287(3) Uani 1 1 d . . . . .
H105 H 0.249243 1.033164 0.771568 0.034 Uiso 1 1 calc R U . . .
H106 H 0.205813 0.985006 0.762125 0.034 Uiso 1 1 calc R U . . .
C90 C 0.28230(11) 0.98560(7) 0.85136(11) 0.0420(4) Uani 1 1 d D . . . .
H107 H 0.304696 1.009511 0.884442 0.050 Uiso 0.679(6) 1 calc R U P B 1
H108 H 0.255631 0.962994 0.882791 0.050 Uiso 0.679(6) 1 calc R U P B 1
H109 H 0.260783 0.958510 0.876941 0.050 Uiso 0.321(6) 1 calc R U P B 2
H110 H 0.303270 1.007631 0.888476 0.050 Uiso 0.321(6) 1 calc R U P B 2
C91 C 0.34473(16) 0.96209(11) 0.8131(2) 0.0351(7) Uani 0.679(6) 1 d D . P B 1
H111 H 0.322882 0.940233 0.776229 0.042 Uiso 0.679(6) 1 calc R U P B 1
H112 H 0.376154 0.944348 0.849524 0.042 Uiso 0.679(6) 1 calc R U P B 1
C92 C 0.39521(14) 0.99715(10) 0.77426(13) 0.0342(8) Uani 0.679(6) 1 d D . P B 1
H113 H 0.365073 1.012762 0.735244 0.051 Uiso 0.679(6) 1 calc R U P B 1
H114 H 0.438782 0.981301 0.752175 0.051 Uiso 0.679(6) 1 calc R U P B 1
H115 H 0.414180 1.019886 0.810380 0.051 Uiso 0.679(6) 1 calc R U P B 1
C92A C 0.4203(3) 0.9503(2) 0.8215(3) 0.0434(18) Uiso 0.321(6) 1 d D . P B 2
H116 H 0.449221 0.933612 0.784020 0.065 Uiso 0.321(6) 1 calc R U P B 2
H117 H 0.406271 0.929069 0.861193 0.065 Uiso 0.321(6) 1 calc R U P B 2
H118 H 0.452167 0.975179 0.842272 0.065 Uiso 0.321(6) 1 calc R U P B 2
C76A C 0.0918(5) 1.0237(3) 0.2899(4) 0.043(2) Uiso 0.257(6) 1 d D . P A 2
H119 H 0.113500 1.015323 0.242052 0.064 Uiso 0.257(6) 1 calc R U P A 2
H120 H 0.046135 1.042844 0.281535 0.064 Uiso 0.257(6) 1 calc R U P A 2
H121 H 0.077716 0.995728 0.316672 0.064 Uiso 0.257(6) 1 calc R U P A 2
C75A C 0.1509(4) 1.0505(3) 0.3353(5) 0.038(2) Uiso 0.257(6) 1 d D . P A 2
H122 H 0.171365 1.076316 0.305918 0.045 Uiso 0.257(6) 1 calc R U P A 2
H123 H 0.127443 1.063152 0.380434 0.045 Uiso 0.257(6) 1 calc R U P A 2
C91A C 0.3503(4) 0.9699(3) 0.7870(4) 0.039(2) Uiso 0.321(6) 1 d D . P B 2
H124 H 0.327359 0.947015 0.752432 0.047 Uiso 0.321(6) 1 calc R U P B 2
H125 H 0.364260 0.997380 0.757694 0.047 Uiso 0.321(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.2128(17) . ?
O2 C17 1.3488(17) . ?
O2 C18 1.4482(18) . ?
O3 C20 1.2137(17) . ?
O4 C20 1.3541(16) . ?
O4 C21 1.4415(18) . ?
N1 C1 1.3788(17) . ?
N1 C4 1.3622(18) . ?
N2 H 0.84(2) . ?
N2 C6 1.3831(17) . ?
N2 C11 1.3828(17) . ?
C1 C2 1.4056(19) . ?
C1 C16 1.4657(19) 3_666 ?
C2 C3 1.4166(19) . ?
C2 C17 1.4760(19) . ?
C3 C4 1.4085(19) . ?
C3 C20 1.4611(19) . ?
C4 C5 1.4683(19) . ?
C5 C6 1.4062(18) . ?
C5 C10 1.3947(19) . ?
C6 C7 1.4082(19) . ?
C7 C8 1.3984(19) . ?
C7 C12 1.4479(18) . ?
C8 HA 0.9500 . ?
C8 C9 1.3890(19) . ?
C9 C10 1.407(2) . ?
C9 C23 1.5360(19) . ?
C10 HB 0.9500 . ?
C11 C12 1.4050(19) . ?
C11 C16 1.4105(18) . ?
C12 C13 1.3968(19) . ?
C13 HC 0.9500 . ?
C13 C14 1.3880(19) . ?
C14 C15 1.409(2) . ?
C14 C27 1.5343(19) . ?
C15 HD 0.9500 . ?
C15 C16 1.3954(19) . ?
C18 HE 0.9900 . ?
C18 HF 0.9900 . ?
C18 C19 1.511(2) . ?
C19 HG 0.9800 . ?
C19 HH 0.9800 . ?
C19 HI 0.9800 . ?
C21 HJ 0.9900 . ?
C21 HK 0.9900 . ?
C21 C22 1.512(2) . ?
C22 HL 0.9800 . ?
C22 HM 0.9800 . ?
C22 HN 0.9800 . ?
C23 C24 1.530(2) . ?
C23 C25 1.538(2) . ?
C23 C26 1.527(2) . ?
C24 HO 0.9800 . ?
C24 HP 0.9800 . ?
C24 HQ 0.9800 . ?
C25 HR 0.9800 . ?
C25 HS 0.9800 . ?
C25 HT 0.9800 . ?
C26 HU 0.9800 . ?
C26 HV 0.9800 . ?
C26 HW 0.9800 . ?
C27 C28 1.536(2) . ?
C27 C29 1.531(2) . ?
C27 C30 1.526(2) . ?
C28 HX 0.9800 . ?
C28 HY 0.9800 . ?
C28 HZ 0.9800 . ?
C29 H1 0.9800 . ?
C29 H2 0.9800 . ?
C29 H3 0.9800 . ?
C30 H4 0.9800 . ?
C30 H5 0.9800 . ?
C30 H6 0.9800 . ?
O5 C47 1.2175(18) . ?
O6 C47 1.3535(17) . ?
O6 C48 1.4430(19) . ?
O7 C50 1.2105(18) . ?
O8 C50 1.3516(18) . ?
O8 C51 1.4440(19) . ?
N3 C31 1.3597(18) . ?
N3 C34 1.3778(17) . ?
N4 H7 0.88(2) . ?
N4 C36 1.3823(17) . ?
N4 C41 1.3837(17) . ?
C31 C32 1.4112(19) . ?
C31 C42 1.4665(19) 3_676 ?
C32 C33 1.416(2) . ?
C32 C47 1.460(2) . ?
C33 C34 1.404(2) . ?
C33 C50 1.4757(19) . ?
C34 C35 1.4660(19) . ?
C35 C36 1.4108(18) . ?
C35 C40 1.3987(19) . ?
C36 C37 1.4049(19) . ?
C37 C38 1.3978(19) . ?
C37 C46 1.4483(18) . ?
C38 H8 0.9500 . ?
C38 C39 1.3881(19) . ?
C39 C40 1.410(2) . ?
C39 C53 1.5368(19) . ?
C40 H9 0.9500 . ?
C41 C42 1.4001(18) . ?
C41 C46 1.4089(19) . ?
C42 C43 1.4020(19) . ?
C43 H10 0.9500 . ?
C43 C44 1.402(2) . ?
C44 C45 1.3939(19) . ?
C44 C57 1.5408(19) . ?
C45 H11 0.9500 . ?
C45 C46 1.3938(19) . ?
C48 H12 0.9900 . ?
C48 H13 0.9900 . ?
C48 C49 1.508(2) . ?
C49 H14 0.9800 . ?
C49 H15 0.9800 . ?
C49 H16 0.9800 . ?
C51 H17 0.9900 . ?
C51 H18 0.9900 . ?
C51 C52 1.507(2) . ?
C52 H19 0.9800 . ?
C52 H20 0.9800 . ?
C52 H21 0.9800 . ?
C53 C54 1.526(2) . ?
C53 C55 1.534(2) . ?
C53 C56 1.526(2) . ?
C54 H22 0.9800 . ?
C54 H23 0.9800 . ?
C54 H24 0.9800 . ?
C55 H25 0.9800 . ?
C55 H26 0.9800 . ?
C55 H27 0.9800 . ?
C56 H28 0.9800 . ?
C56 H29 0.9800 . ?
C56 H30 0.9800 . ?
C57 C58 1.533(2) . ?
C57 C59 1.532(2) . ?
C57 C60 1.524(2) . ?
C58 H31 0.9800 . ?
C58 H32 0.9800 . ?
C58 H33 0.9800 . ?
C59 H34 0.9800 . ?
C59 H35 0.9800 . ?
C59 H36 0.9800 . ?
C60 H37 0.9800 . ?
C60 H38 0.9800 . ?
C60 H39 0.9800 . ?
O9 C93 1.379(5) . ?
O9 C95 1.405(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.482(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.454(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C61 1.5275(19) . ?
N5 C65 1.529(2) . ?
N5 C69 1.5209(19) . ?
N5 C73 1.5145(19) . ?
C61 H40 0.9900 . ?
C61 H41 0.9900 . ?
C61 C62 1.515(2) . ?
C62 H42 0.9900 . ?
C62 H43 0.9900 . ?
C62 C63 1.529(2) . ?
C63 H44 0.9900 . ?
C63 H45 0.9900 . ?
C63 C64 1.512(3) . ?
C64 H46 0.9800 . ?
C64 H47 0.9800 . ?
C64 H48 0.9800 . ?
C65 H49 0.9900 . ?
C65 H50 0.9900 . ?
C65 C66 1.527(2) . ?
C66 H51 0.9900 . ?
C66 H52 0.9900 . ?
C66 C67 1.522(2) . ?
C67 H53 0.9900 . ?
C67 H54 0.9900 . ?
C67 C68 1.525(2) . ?
C68 H55 0.9800 . ?
C68 H56 0.9800 . ?
C68 H57 0.9800 . ?
C69 H58 0.9900 . ?
C69 H59 0.9900 . ?
C69 C70 1.517(2) . ?
C70 H60 0.9900 . ?
C70 H61 0.9900 . ?
C70 C71 1.533(2) . ?
C71 H62 0.9900 . ?
C71 H63 0.9900 . ?
C71 C72 1.514(3) . ?
C72 H64 0.9800 . ?
C72 H65 0.9800 . ?
C72 H66 0.9800 . ?
C73 H67 0.9900 . ?
C73 H68 0.9900 . ?
C73 C74 1.514(2) . ?
C74 H69 0.9900 . ?
C74 H70 0.9900 . ?
C74 H71 0.9900 . ?
C74 H72 0.9900 . ?
C74 C75 1.578(3) . ?
C74 C75A 1.378(8) . ?
C75 H73 0.9900 . ?
C75 H74 0.9900 . ?
C75 C76 1.505(4) . ?
C76 H75 0.9800 . ?
C76 H76 0.9800 . ?
C76 H77 0.9800 . ?
N6 C77 1.523(2) . ?
N6 C81 1.522(2) . ?
N6 C85 1.5245(19) . ?
N6 C89 1.5142(19) . ?
C77 H78 0.9900 . ?
C77 H79 0.9900 . ?
C77 C78 1.518(2) . ?
C78 H80 0.9900 . ?
C78 H81 0.9900 . ?
C78 C79 1.524(2) . ?
C79 H82 0.9900 . ?
C79 H83 0.9900 . ?
C79 C80 1.520(3) . ?
C80 H84 0.9800 . ?
C80 H85 0.9800 . ?
C80 H86 0.9800 . ?
C81 H87 0.9900 . ?
C81 H88 0.9900 . ?
C81 C82 1.535(2) . ?
C82 H89 0.9900 . ?
C82 H90 0.9900 . ?
C82 C83 1.520(3) . ?
C83 H91 0.9900 . ?
C83 H92 0.9900 . ?
C83 C84 1.523(3) . ?
C84 H93 0.9800 . ?
C84 H94 0.9800 . ?
C84 H95 0.9800 . ?
C85 H96 0.9900 . ?
C85 H97 0.9900 . ?
C85 C86 1.516(2) . ?
C86 H98 0.9900 . ?
C86 H99 0.9900 . ?
C86 C87 1.531(3) . ?
C87 H100 0.9900 . ?
C87 H101 0.9900 . ?
C87 C88 1.487(4) . ?
C88 H102 0.9800 . ?
C88 H103 0.9800 . ?
C88 H104 0.9800 . ?
C89 H105 0.9900 . ?
C89 H106 0.9900 . ?
C89 C90 1.526(2) . ?
C90 H107 0.9900 . ?
C90 H108 0.9900 . ?
C90 H109 0.9900 . ?
C90 H110 0.9900 . ?
C90 C91 1.469(4) . ?
C90 C91A 1.737(8) . ?
C91 H111 0.9900 . ?
C91 H112 0.9900 . ?
C91 C92 1.526(4) . ?
C92 H113 0.9800 . ?
C92 H114 0.9800 . ?
C92 H115 0.9800 . ?
C92A H116 0.9800 . ?
C92A H117 0.9800 . ?
C92A H118 0.9800 . ?
C92A C91A 1.473(9) . ?
C76A H119 0.9800 . ?
C76A H120 0.9800 . ?
C76A H121 0.9800 . ?
C76A C75A 1.516(12) . ?
C75A H122 0.9900 . ?
C75A H123 0.9900 . ?
C91A H124 0.9900 . ?
C91A H125 0.9900 . ?

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
C17 O2 C18 115.40(11) . . ?
C20 O4 C21 116.61(11) . . ?
C4 N1 C1 106.18(11) . . ?
C6 N2 H 127.0(13) . . ?
C11 N2 H 124.0(13) . . ?
C11 N2 C6 108.88(12) . . ?
N1 C1 C2 110.59(12) . . ?
N1 C1 C16 121.79(12) . 3_666 ?
C2 C1 C16 126.95(12) . 3_666 ?
C1 C2 C3 106.17(12) . . ?
C1 C2 C17 130.00(13) . . ?
C3 C2 C17 123.49(12) . . ?
C2 C3 C20 123.54(12) . . ?
C4 C3 C2 105.76(12) . . ?
C4 C3 C20 130.33(13) . . ?
N1 C4 C3 111.20(12) . . ?
N1 C4 C5 123.02(12) . . ?
C3 C4 C5 125.58(12) . . ?
C6 C5 C4 123.27(12) . . ?
C10 C5 C4 121.30(12) . . ?
C10 C5 C6 115.39(12) . . ?
N2 C6 C5 129.99(13) . . ?
N2 C6 C7 108.82(11) . . ?
C5 C6 C7 121.13(12) . . ?
C6 C7 C12 106.64(12) . . ?
C8 C7 C6 121.10(12) . . ?
C8 C7 C12 132.26(13) . . ?
C7 C8 HA 120.5 . . ?
C9 C8 C7 118.98(13) . . ?
C9 C8 HA 120.5 . . ?
C8 C9 C10 118.44(12) . . ?
C8 C9 C23 122.02(13) . . ?
C10 C9 C23 119.53(12) . . ?
C5 C10 C9 124.55(12) . . ?
C5 C10 HB 117.7 . . ?
C9 C10 HB 117.7 . . ?
N2 C11 C12 109.12(11) . . ?
N2 C11 C16 129.24(13) . . ?
C12 C11 C16 121.54(12) . . ?
C11 C12 C7 106.45(12) . . ?
C13 C12 C7 132.57(13) . . ?
C13 C12 C11 120.97(12) . . ?
C12 C13 HC 120.6 . . ?
C14 C13 C12 118.85(13) . . ?
C14 C13 HC 120.6 . . ?
C13 C14 C15 118.90(13) . . ?
C13 C14 C27 122.36(13) . . ?
C15 C14 C27 118.74(12) . . ?
C14 C15 HD 117.9 . . ?
C16 C15 C14 124.16(12) . . ?
C16 C15 HD 117.9 . . ?
C11 C16 C1 121.36(12) . 3_666 ?
C15 C16 C1 123.24(12) . 3_666 ?
C15 C16 C11 115.17(12) . . ?
O1 C17 O2 121.84(13) . . ?
O1 C17 C2 126.77(12) . . ?
O2 C17 C2 111.39(11) . . ?
O2 C18 HE 110.4 . . ?
O2 C18 HF 110.4 . . ?
O2 C18 C19 106.66(13) . . ?
HE C18 HF 108.6 . . ?
C19 C18 HE 110.4 . . ?
C19 C18 HF 110.4 . . ?
C18 C19 HG 109.5 . . ?
C18 C19 HH 109.5 . . ?
C18 C19 HI 109.5 . . ?
HG C19 HH 109.5 . . ?
HG C19 HI 109.5 . . ?
HH C19 HI 109.5 . . ?
O3 C20 O4 122.17(13) . . ?
O3 C20 C3 126.05(13) . . ?
O4 C20 C3 111.71(11) . . ?
O4 C21 HJ 110.6 . . ?
O4 C21 HK 110.6 . . ?
O4 C21 C22 105.87(13) . . ?
HJ C21 HK 108.7 . . ?
C22 C21 HJ 110.6 . . ?
C22 C21 HK 110.6 . . ?
C21 C22 HL 109.5 . . ?
C21 C22 HM 109.5 . . ?
C21 C22 HN 109.5 . . ?
HL C22 HM 109.5 . . ?
HL C22 HN 109.5 . . ?
HM C22 HN 109.5 . . ?
C9 C23 C25 109.82(12) . . ?
C24 C23 C9 108.12(12) . . ?
C24 C23 C25 109.74(12) . . ?
C26 C23 C9 112.20(11) . . ?
C26 C23 C24 108.94(13) . . ?
C26 C23 C25 108.01(13) . . ?
C23 C24 HO 109.5 . . ?
C23 C24 HP 109.5 . . ?
C23 C24 HQ 109.5 . . ?
HO C24 HP 109.5 . . ?
HO C24 HQ 109.5 . . ?
HP C24 HQ 109.5 . . ?
C23 C25 HR 109.5 . . ?
C23 C25 HS 109.5 . . ?
C23 C25 HT 109.5 . . ?
HR C25 HS 109.5 . . ?
HR C25 HT 109.5 . . ?
HS C25 HT 109.5 . . ?
C23 C26 HU 109.5 . . ?
C23 C26 HV 109.5 . . ?
C23 C26 HW 109.5 . . ?
HU C26 HV 109.5 . . ?
HU C26 HW 109.5 . . ?
HV C26 HW 109.5 . . ?
C14 C27 C28 108.96(12) . . ?
C29 C27 C14 108.80(12) . . ?
C29 C27 C28 109.18(13) . . ?
C30 C27 C14 111.97(12) . . ?
C30 C27 C28 108.32(13) . . ?
C30 C27 C29 109.57(14) . . ?
C27 C28 HX 109.5 . . ?
C27 C28 HY 109.5 . . ?
C27 C28 HZ 109.5 . . ?
HX C28 HY 109.5 . . ?
HX C28 HZ 109.5 . . ?
HY C28 HZ 109.5 . . ?
C27 C29 H1 109.5 . . ?
C27 C29 H2 109.5 . . ?
C27 C29 H3 109.5 . . ?
H1 C29 H2 109.5 . . ?
H1 C29 H3 109.5 . . ?
H2 C29 H3 109.5 . . ?
C27 C30 H4 109.5 . . ?
C27 C30 H5 109.5 . . ?
C27 C30 H6 109.5 . . ?
H4 C30 H5 109.5 . . ?
H4 C30 H6 109.5 . . ?
H5 C30 H6 109.5 . . ?
C47 O6 C48 116.91(11) . . ?
C50 O8 C51 115.54(11) . . ?
C31 N3 C34 106.31(11) . . ?
C36 N4 H7 123.1(11) . . ?
C36 N4 C41 108.77(12) . . ?
C41 N4 H7 128.1(11) . . ?
N3 C31 C32 111.11(12) . . ?
N3 C31 C42 123.23(12) . 3_676 ?
C32 C31 C42 125.42(13) . 3_676 ?
C31 C32 C33 105.65(12) . . ?
C31 C32 C47 129.10(13) . . ?
C33 C32 C47 125.14(12) . . ?
C32 C33 C50 123.18(13) . . ?
C34 C33 C32 106.24(12) . . ?
C34 C33 C50 130.27(13) . . ?
N3 C34 C33 110.56(12) . . ?
N3 C34 C35 121.52(12) . . ?
C33 C34 C35 127.33(12) . . ?
C36 C35 C34 120.93(12) . . ?
C40 C35 C34 123.74(12) . . ?
C40 C35 C36 115.12(12) . . ?
N4 C36 C35 129.01(13) . . ?
N4 C36 C37 109.10(11) . . ?
C37 C36 C35 121.77(12) . . ?
C36 C37 C46 106.62(12) . . ?
C38 C37 C36 120.66(12) . . ?
C38 C37 C46 132.70(13) . . ?
C37 C38 H8 120.6 . . ?
C39 C38 C37 118.87(13) . . ?
C39 C38 H8 120.6 . . ?
C38 C39 C40 119.17(13) . . ?
C38 C39 C53 121.83(13) . . ?
C40 C39 C53 119.00(12) . . ?
C35 C40 C39 123.76(12) . . ?
C35 C40 H9 118.1 . . ?
C39 C40 H9 118.1 . . ?
N4 C41 C42 129.55(13) . . ?
N4 C41 C46 109.01(11) . . ?
C42 C41 C46 121.40(12) . . ?
C41 C42 C31 123.26(12) . 3_676 ?
C41 C42 C43 115.42(12) . . ?
C43 C42 C31 121.28(12) . 3_676 ?
C42 C43 H10 117.8 . . ?
C42 C43 C44 124.33(12) . . ?
C44 C43 H10 117.8 . . ?
C43 C44 C57 122.32(12) . . ?
C45 C44 C43 118.33(12) . . ?
C45 C44 C57 119.34(13) . . ?
C44 C45 H11 120.4 . . ?
C44 C45 C46 119.26(13) . . ?
C46 C45 H11 120.4 . . ?
C41 C46 C37 106.36(12) . . ?
C45 C46 C37 132.82(13) . . ?
C45 C46 C41 120.81(12) . . ?
O5 C47 O6 122.00(13) . . ?
O5 C47 C32 126.17(13) . . ?
O6 C47 C32 111.80(11) . . ?
O6 C48 H12 110.4 . . ?
O6 C48 H13 110.4 . . ?
O6 C48 C49 106.53(15) . . ?
H12 C48 H13 108.6 . . ?
C49 C48 H12 110.4 . . ?
C49 C48 H13 110.4 . . ?
C48 C49 H14 109.5 . . ?
C48 C49 H15 109.5 . . ?
C48 C49 H16 109.5 . . ?
H14 C49 H15 109.5 . . ?
H14 C49 H16 109.5 . . ?
H15 C49 H16 109.5 . . ?
O7 C50 O8 122.18(13) . . ?
O7 C50 C33 126.77(13) . . ?
O8 C50 C33 111.04(11) . . ?
O8 C51 H17 110.3 . . ?
O8 C51 H18 110.3 . . ?
O8 C51 C52 107.02(13) . . ?
H17 C51 H18 108.6 . . ?
C52 C51 H17 110.3 . . ?
C52 C51 H18 110.3 . . ?
C51 C52 H19 109.5 . . ?
C51 C52 H20 109.5 . . ?
C51 C52 H21 109.5 . . ?
H19 C52 H20 109.5 . . ?
H19 C52 H21 109.5 . . ?
H20 C52 H21 109.5 . . ?
C54 C53 C39 111.83(12) . . ?
C54 C53 C55 108.38(14) . . ?
C54 C53 C56 109.06(14) . . ?
C55 C53 C39 107.97(12) . . ?
C56 C53 C39 109.71(12) . . ?
C56 C53 C55 109.85(14) . . ?
C53 C54 H22 109.5 . . ?
C53 C54 H23 109.5 . . ?
C53 C54 H24 109.5 . . ?
H22 C54 H23 109.5 . . ?
H22 C54 H24 109.5 . . ?
H23 C54 H24 109.5 . . ?
C53 C55 H25 109.5 . . ?
C53 C55 H26 109.5 . . ?
C53 C55 H27 109.5 . . ?
H25 C55 H26 109.5 . . ?
H25 C55 H27 109.5 . . ?
H26 C55 H27 109.5 . . ?
C53 C56 H28 109.5 . . ?
C53 C56 H29 109.5 . . ?
C53 C56 H30 109.5 . . ?
H28 C56 H29 109.5 . . ?
H28 C56 H30 109.5 . . ?
H29 C56 H30 109.5 . . ?
C58 C57 C44 108.95(12) . . ?
C59 C57 C44 110.68(12) . . ?
C59 C57 C58 108.75(14) . . ?
C60 C57 C44 111.72(12) . . ?
C60 C57 C58 108.31(13) . . ?
C60 C57 C59 108.35(13) . . ?
C57 C58 H31 109.5 . . ?
C57 C58 H32 109.5 . . ?
C57 C58 H33 109.5 . . ?
H31 C58 H32 109.5 . . ?
H31 C58 H33 109.5 . . ?
H32 C58 H33 109.5 . . ?
C57 C59 H34 109.5 . . ?
C57 C59 H35 109.5 . . ?
C57 C59 H36 109.5 . . ?
H34 C59 H35 109.5 . . ?
H34 C59 H36 109.5 . . ?
H35 C59 H36 109.5 . . ?
C57 C60 H37 109.5 . . ?
C57 C60 H38 109.5 . . ?
C57 C60 H39 109.5 . . ?
H37 C60 H38 109.5 . . ?
H37 C60 H39 109.5 . . ?
H38 C60 H39 109.5 . . ?
C93 O9 C95 116.4(3) . . ?
O9 C93 H93A 109.4 . . ?
O9 C93 H93B 109.4 . . ?
O9 C93 C94 111.2(4) . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 H93A 109.4 . . ?
C94 C93 H93B 109.4 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O9 C95 H95A 109.5 . . ?
O9 C95 H95B 109.5 . . ?
O9 C95 C96 110.9(3) . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C61 N5 C65 106.32(11) . . ?
C69 N5 C61 110.50(12) . . ?
C69 N5 C65 111.14(11) . . ?
C73 N5 C61 111.50(12) . . ?
C73 N5 C65 111.40(12) . . ?
C73 N5 C69 106.07(11) . . ?
N5 C61 H40 108.3 . . ?
N5 C61 H41 108.3 . . ?
H40 C61 H41 107.4 . . ?
C62 C61 N5 116.10(12) . . ?
C62 C61 H40 108.3 . . ?
C62 C61 H41 108.3 . . ?
C61 C62 H42 109.5 . . ?
C61 C62 H43 109.5 . . ?
C61 C62 C63 110.56(13) . . ?
H42 C62 H43 108.1 . . ?
C63 C62 H42 109.5 . . ?
C63 C62 H43 109.5 . . ?
C62 C63 H44 109.1 . . ?
C62 C63 H45 109.1 . . ?
H44 C63 H45 107.8 . . ?
C64 C63 C62 112.68(14) . . ?
C64 C63 H44 109.1 . . ?
C64 C63 H45 109.1 . . ?
C63 C64 H46 109.5 . . ?
C63 C64 H47 109.5 . . ?
C63 C64 H48 109.5 . . ?
H46 C64 H47 109.5 . . ?
H46 C64 H48 109.5 . . ?
H47 C64 H48 109.5 . . ?
N5 C65 H49 108.2 . . ?
N5 C65 H50 108.2 . . ?
H49 C65 H50 107.4 . . ?
C66 C65 N5 116.23(12) . . ?
C66 C65 H49 108.2 . . ?
C66 C65 H50 108.2 . . ?
C65 C66 H51 108.2 . . ?
C65 C66 H52 108.2 . . ?
H51 C66 H52 107.4 . . ?
C67 C66 C65 116.25(13) . . ?
C67 C66 H51 108.2 . . ?
C67 C66 H52 108.2 . . ?
C66 C67 H53 109.4 . . ?
C66 C67 H54 109.4 . . ?
C66 C67 C68 111.17(14) . . ?
H53 C67 H54 108.0 . . ?
C68 C67 H53 109.4 . . ?
C68 C67 H54 109.4 . . ?
C67 C68 H55 109.5 . . ?
C67 C68 H56 109.5 . . ?
C67 C68 H57 109.5 . . ?
H55 C68 H56 109.5 . . ?
H55 C68 H57 109.5 . . ?
H56 C68 H57 109.5 . . ?
N5 C69 H58 108.3 . . ?
N5 C69 H59 108.3 . . ?
H58 C69 H59 107.4 . . ?
C70 C69 N5 115.74(11) . . ?
C70 C69 H58 108.3 . . ?
C70 C69 H59 108.3 . . ?
C69 C70 H60 109.6 . . ?
C69 C70 H61 109.6 . . ?
C69 C70 C71 110.24(13) . . ?
H60 C70 H61 108.1 . . ?
C71 C70 H60 109.6 . . ?
C71 C70 H61 109.6 . . ?
C70 C71 H62 108.8 . . ?
C70 C71 H63 108.8 . . ?
H62 C71 H63 107.7 . . ?
C72 C71 C70 113.65(18) . . ?
C72 C71 H62 108.8 . . ?
C72 C71 H63 108.8 . . ?
C71 C72 H64 109.5 . . ?
C71 C72 H65 109.5 . . ?
C71 C72 H66 109.5 . . ?
H64 C72 H65 109.5 . . ?
H64 C72 H66 109.5 . . ?
H65 C72 H66 109.5 . . ?
N5 C73 H67 108.2 . . ?
N5 C73 H68 108.2 . . ?
H67 C73 H68 107.3 . . ?
C74 C73 N5 116.56(13) . . ?
C74 C73 H67 108.2 . . ?
C74 C73 H68 108.2 . . ?
C73 C74 H69 110.6 . . ?
C73 C74 H70 110.6 . . ?
C73 C74 H71 105.7 . . ?
C73 C74 H72 105.7 . . ?
C73 C74 C75 105.63(16) . . ?
H69 C74 H70 108.7 . . ?
H71 C74 H72 106.1 . . ?
C75 C74 H69 110.6 . . ?
C75 C74 H70 110.6 . . ?
C75A C74 C73 126.5(4) . . ?
C75A C74 H71 105.7 . . ?
C75A C74 H72 105.7 . . ?
C74 C75 H73 109.3 . . ?
C74 C75 H74 109.3 . . ?
H73 C75 H74 108.0 . . ?
C76 C75 C74 111.5(2) . . ?
C76 C75 H73 109.3 . . ?
C76 C75 H74 109.3 . . ?
C75 C76 H75 109.5 . . ?
C75 C76 H76 109.5 . . ?
C75 C76 H77 109.5 . . ?
H75 C76 H76 109.5 . . ?
H75 C76 H77 109.5 . . ?
H76 C76 H77 109.5 . . ?
C77 N6 C85 110.59(12) . . ?
C81 N6 C77 106.49(11) . . ?
C81 N6 C85 110.54(12) . . ?
C89 N6 C77 111.35(12) . . ?
C89 N6 C81 111.33(12) . . ?
C89 N6 C85 106.61(11) . . ?
N6 C77 H78 108.4 . . ?
N6 C77 H79 108.4 . . ?
H78 C77 H79 107.4 . . ?
C78 C77 N6 115.57(12) . . ?
C78 C77 H78 108.4 . . ?
C78 C77 H79 108.4 . . ?
C77 C78 H80 109.5 . . ?
C77 C78 H81 109.5 . . ?
C77 C78 C79 110.72(13) . . ?
H80 C78 H81 108.1 . . ?
C79 C78 H80 109.5 . . ?
C79 C78 H81 109.5 . . ?
C78 C79 H82 109.2 . . ?
C78 C79 H83 109.2 . . ?
H82 C79 H83 107.9 . . ?
C80 C79 C78 112.17(14) . . ?
C80 C79 H82 109.2 . . ?
C80 C79 H83 109.2 . . ?
C79 C80 H84 109.5 . . ?
C79 C80 H85 109.5 . . ?
C79 C80 H86 109.5 . . ?
H84 C80 H85 109.5 . . ?
H84 C80 H86 109.5 . . ?
H85 C80 H86 109.5 . . ?
N6 C81 H87 108.3 . . ?
N6 C81 H88 108.3 . . ?
N6 C81 C82 116.12(12) . . ?
H87 C81 H88 107.4 . . ?
C82 C81 H87 108.3 . . ?
C82 C81 H88 108.3 . . ?
C81 C82 H89 108.6 . . ?
C81 C82 H90 108.6 . . ?
H89 C82 H90 107.6 . . ?
C83 C82 C81 114.46(15) . . ?
C83 C82 H89 108.6 . . ?
C83 C82 H90 108.6 . . ?
C82 C83 H91 109.2 . . ?
C82 C83 H92 109.2 . . ?
C82 C83 C84 111.87(17) . . ?
H91 C83 H92 107.9 . . ?
C84 C83 H91 109.2 . . ?
C84 C83 H92 109.2 . . ?
C83 C84 H93 109.5 . . ?
C83 C84 H94 109.5 . . ?
C83 C84 H95 109.5 . . ?
H93 C84 H94 109.5 . . ?
H93 C84 H95 109.5 . . ?
H94 C84 H95 109.5 . . ?
N6 C85 H96 108.3 . . ?
N6 C85 H97 108.3 . . ?
H96 C85 H97 107.4 . . ?
C86 C85 N6 115.78(12) . . ?
C86 C85 H96 108.3 . . ?
C86 C85 H97 108.3 . . ?
C85 C86 H98 109.5 . . ?
C85 C86 H99 109.5 . . ?
C85 C86 C87 110.64(14) . . ?
H98 C86 H99 108.1 . . ?
C87 C86 H98 109.5 . . ?
C87 C86 H99 109.5 . . ?
C86 C87 H100 108.6 . . ?
C86 C87 H101 108.6 . . ?
H100 C87 H101 107.6 . . ?
C88 C87 C86 114.6(2) . . ?
C88 C87 H100 108.6 . . ?
C88 C87 H101 108.6 . . ?
C87 C88 H102 109.5 . . ?
C87 C88 H103 109.5 . . ?
C87 C88 H104 109.5 . . ?
H102 C88 H103 109.5 . . ?
H102 C88 H104 109.5 . . ?
H103 C88 H104 109.5 . . ?
N6 C89 H105 108.6 . . ?
N6 C89 H106 108.6 . . ?
N6 C89 C90 114.64(13) . . ?
H105 C89 H106 107.6 . . ?
C90 C89 H105 108.6 . . ?
C90 C89 H106 108.6 . . ?
C89 C90 H107 108.8 . . ?
C89 C90 H108 108.8 . . ?
C89 C90 H109 112.0 . . ?
C89 C90 H110 112.0 . . ?
C89 C90 C91A 99.0(3) . . ?
H107 C90 H108 107.7 . . ?
H109 C90 H110 109.6 . . ?
C91 C90 C89 113.7(2) . . ?
C91 C90 H107 108.8 . . ?
C91 C90 H108 108.8 . . ?
C91A C90 H109 112.0 . . ?
C91A C90 H110 112.0 . . ?
C90 C91 H111 109.6 . . ?
C90 C91 H112 109.6 . . ?
C90 C91 C92 110.2(2) . . ?
H111 C91 H112 108.1 . . ?
C92 C91 H111 109.6 . . ?
C92 C91 H112 109.6 . . ?
C91 C92 H113 109.5 . . ?
C91 C92 H114 109.5 . . ?
C91 C92 H115 109.5 . . ?
H113 C92 H114 109.5 . . ?
H113 C92 H115 109.5 . . ?
H114 C92 H115 109.5 . . ?
H116 C92A H117 109.5 . . ?
H116 C92A H118 109.5 . . ?
H117 C92A H118 109.5 . . ?
C91A C92A H116 109.5 . . ?
C91A C92A H117 109.5 . . ?
C91A C92A H118 109.5 . . ?
H119 C76A H120 109.5 . . ?
H119 C76A H121 109.5 . . ?
H120 C76A H121 109.5 . . ?
C75A C76A H119 109.5 . . ?
C75A C76A H120 109.5 . . ?
C75A C76A H121 109.5 . . ?
C74 C75A C76A 107.1(7) . . ?
C74 C75A H122 110.3 . . ?
C74 C75A H123 110.3 . . ?
C76A C75A H122 110.3 . . ?
C76A C75A H123 110.3 . . ?
H122 C75A H123 108.5 . . ?
C90 C91A H124 109.0 . . ?
C90 C91A H125 109.0 . . ?
C92A C91A C90 113.0(5) . . ?
C92A C91A H124 109.0 . . ?
C92A C91A H125 109.0 . . ?
H124 C91A H125 107.8 . . ?

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
N1 C1 C2 C3 -1.52(14) . . . . ?
N1 C1 C2 C17 -174.85(12) . . . . ?
N1 C4 C5 C6 -39.86(18) . . . . ?
N1 C4 C5 C10 142.80(13) . . . . ?
N2 C6 C7 C8 176.63(12) . . . . ?
N2 C6 C7 C12 -2.98(14) . . . . ?
N2 C11 C12 C7 -1.77(14) . . . . ?
N2 C11 C12 C13 177.35(12) . . . . ?
N2 C11 C16 C1 8.5(2) . . . 3_666 ?
N2 C11 C16 C15 -176.84(12) . . . . ?
C1 N1 C4 C3 2.38(14) . . . . ?
C1 N1 C4 C5 -172.79(11) . . . . ?
C1 C2 C3 C4 2.83(13) . . . . ?
C1 C2 C3 C20 -170.84(11) . . . . ?
C1 C2 C17 O1 -67.9(2) . . . . ?
C1 C2 C17 O2 112.86(15) . . . . ?
C2 C3 C4 N1 -3.31(14) . . . . ?
C2 C3 C4 C5 171.71(11) . . . . ?
C2 C3 C20 O3 -37.5(2) . . . . ?
C2 C3 C20 O4 139.50(13) . . . . ?
C3 C2 C17 O1 119.75(16) . . . . ?
C3 C2 C17 O2 -59.45(16) . . . . ?
C3 C4 C5 C6 145.68(13) . . . . ?
C3 C4 C5 C10 -31.66(19) . . . . ?
C4 N1 C1 C2 -0.49(14) . . . . ?
C4 N1 C1 C16 -171.70(11) . . . 3_666 ?
C4 C3 C20 O3 150.47(15) . . . . ?
C4 C3 C20 O4 -32.50(19) . . . . ?
C4 C5 C6 N2 6.7(2) . . . . ?
C4 C5 C6 C7 -170.10(12) . . . . ?
C4 C5 C10 C9 173.74(12) . . . . ?
C5 C6 C7 C8 -6.0(2) . . . . ?
C5 C6 C7 C12 174.40(12) . . . . ?
C6 N2 C11 C12 -0.05(14) . . . . ?
C6 N2 C11 C16 -176.47(13) . . . . ?
C6 C5 C10 C9 -3.8(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C6 C7 C12 C11 2.89(14) . . . . ?
C6 C7 C12 C13 -176.09(14) . . . . ?
C7 C8 C9 C10 3.2(2) . . . . ?
C7 C8 C9 C23 -175.40(12) . . . . ?
C7 C12 C13 C14 179.19(14) . . . . ?
C8 C7 C12 C11 -176.67(14) . . . . ?
C8 C7 C12 C13 4.4(3) . . . . ?
C8 C9 C10 C5 -1.5(2) . . . . ?
C8 C9 C23 C24 118.10(15) . . . . ?
C8 C9 C23 C25 -122.19(15) . . . . ?
C8 C9 C23 C26 -2.06(19) . . . . ?
C10 C5 C6 N2 -175.85(12) . . . . ?
C10 C5 C6 C7 7.39(18) . . . . ?
C10 C9 C23 C24 -60.49(17) . . . . ?
C10 C9 C23 C25 59.22(17) . . . . ?
C10 C9 C23 C26 179.35(13) . . . . ?
C11 N2 C6 C5 -175.13(13) . . . . ?
C11 N2 C6 C7 1.93(14) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C7 C8 C9 179.89(14) . . . . ?
C12 C11 C16 C1 -167.49(12) . . . 3_666 ?
C12 C11 C16 C15 7.13(18) . . . . ?
C12 C13 C14 C15 3.4(2) . . . . ?
C12 C13 C14 C27 -177.77(13) . . . . ?
C13 C14 C15 C16 -1.9(2) . . . . ?
C13 C14 C27 C28 127.92(15) . . . . ?
C13 C14 C27 C29 -113.14(16) . . . . ?
C13 C14 C27 C30 8.1(2) . . . . ?
C14 C15 C16 C1 171.17(13) . . . 3_666 ?
C14 C15 C16 C11 -3.3(2) . . . . ?
C15 C14 C27 C28 -53.26(18) . . . . ?
C15 C14 C27 C29 65.68(17) . . . . ?
C15 C14 C27 C30 -173.06(14) . . . . ?
C16 C1 C2 C3 169.12(12) 3_666 . . . ?
C16 C1 C2 C17 -4.2(2) 3_666 . . . ?
C16 C11 C12 C7 174.97(12) . . . . ?
C16 C11 C12 C13 -5.9(2) . . . . ?
C17 O2 C18 C19 -179.79(15) . . . . ?
C17 C2 C3 C4 176.71(11) . . . . ?
C17 C2 C3 C20 3.04(19) . . . . ?
C18 O2 C17 O1 -6.6(2) . . . . ?
C18 O2 C17 C2 172.67(13) . . . . ?
C20 O4 C21 C22 -177.88(13) . . . . ?
C20 C3 C4 N1 169.77(12) . . . . ?
C20 C3 C4 C5 -15.2(2) . . . . ?
C21 O4 C20 O3 -4.5(2) . . . . ?
C21 O4 C20 C3 178.32(12) . . . . ?
C23 C9 C10 C5 177.17(13) . . . . ?
C27 C14 C15 C16 179.25(13) . . . . ?
N3 C31 C32 C33 3.87(14) . . . . ?
N3 C31 C32 C47 -172.38(12) . . . . ?
N3 C34 C35 C36 -28.57(18) . . . . ?
N3 C34 C35 C40 157.06(12) . . . . ?
N4 C36 C37 C38 176.06(12) . . . . ?
N4 C36 C37 C46 -2.34(14) . . . . ?
N4 C41 C42 C31 7.5(2) . . . 3_676 ?
N4 C41 C42 C43 -174.82(13) . . . . ?
N4 C41 C46 C37 -3.50(14) . . . . ?
N4 C41 C46 C45 175.58(12) . . . . ?
C31 N3 C34 C33 0.98(14) . . . . ?
C31 N3 C34 C35 172.74(11) . . . . ?
C31 C32 C33 C34 -3.07(14) . . . . ?
C31 C32 C33 C50 -177.33(12) . . . . ?
C31 C32 C47 O5 -147.62(15) . . . . ?
C31 C32 C47 O6 34.24(19) . . . . ?
C31 C42 C43 C44 174.06(12) 3_676 . . . ?
C32 C33 C34 N3 1.37(14) . . . . ?
C32 C33 C34 C35 -169.79(12) . . . . ?
C32 C33 C50 O7 -120.72(17) . . . . ?
C32 C33 C50 O8 58.10(17) . . . . ?
C33 C32 C47 O5 36.8(2) . . . . ?
C33 C32 C47 O6 -141.34(13) . . . . ?
C33 C34 C35 C36 141.71(13) . . . . ?
C33 C34 C35 C40 -32.7(2) . . . . ?
C34 N3 C31 C32 -3.03(14) . . . . ?
C34 N3 C31 C42 171.60(11) . . . 3_676 ?
C34 C33 C50 O7 66.5(2) . . . . ?
C34 C33 C50 O8 -114.67(16) . . . . ?
C34 C35 C36 N4 9.6(2) . . . . ?
C34 C35 C36 C37 -165.86(12) . . . . ?
C34 C35 C40 C39 170.86(13) . . . . ?
C35 C36 C37 C38 -7.6(2) . . . . ?
C35 C36 C37 C46 173.96(12) . . . . ?
C36 N4 C41 C42 -175.59(13) . . . . ?
C36 N4 C41 C46 2.12(14) . . . . ?
C36 C35 C40 C39 -3.8(2) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C36 C37 C46 C41 3.55(14) . . . . ?
C36 C37 C46 C45 -175.38(14) . . . . ?
C37 C38 C39 C40 4.6(2) . . . . ?
C37 C38 C39 C53 -174.40(13) . . . . ?
C38 C37 C46 C41 -174.58(14) . . . . ?
C38 C37 C46 C45 6.5(3) . . . . ?
C38 C39 C40 C35 -2.9(2) . . . . ?
C38 C39 C53 C54 1.0(2) . . . . ?
C38 C39 C53 C55 120.19(16) . . . . ?
C38 C39 C53 C56 -120.11(15) . . . . ?
C40 C35 C36 N4 -175.52(12) . . . . ?
C40 C35 C36 C37 8.98(19) . . . . ?
C40 C39 C53 C54 -177.95(14) . . . . ?
C40 C39 C53 C55 -58.80(18) . . . . ?
C40 C39 C53 C56 60.90(17) . . . . ?
C41 N4 C36 C35 -175.76(13) . . . . ?
C41 N4 C36 C37 0.19(14) . . . . ?
C41 C42 C43 C44 -3.7(2) . . . . ?
C42 C31 C32 C33 -170.62(12) 3_676 . . . ?
C42 C31 C32 C47 13.1(2) 3_676 . . . ?
C42 C41 C46 C37 174.43(12) . . . . ?
C42 C41 C46 C45 -6.5(2) . . . . ?
C42 C43 C44 C45 -1.8(2) . . . . ?
C42 C43 C44 C57 176.95(13) . . . . ?
C43 C44 C45 C46 3.4(2) . . . . ?
C43 C44 C57 C58 -115.21(15) . . . . ?
C43 C44 C57 C59 125.26(15) . . . . ?
C43 C44 C57 C60 4.42(19) . . . . ?
C44 C45 C46 C37 179.41(14) . . . . ?
C44 C45 C46 C41 0.6(2) . . . . ?
C45 C44 C57 C58 63.55(17) . . . . ?
C45 C44 C57 C59 -55.98(18) . . . . ?
C45 C44 C57 C60 -176.83(13) . . . . ?
C46 C37 C38 C39 178.38(14) . . . . ?
C46 C41 C42 C31 -169.98(12) . . . 3_676 ?
C46 C41 C42 C43 7.71(18) . . . . ?
C47 O6 C48 C49 172.13(14) . . . . ?
C47 C32 C33 C34 173.37(12) . . . . ?
C47 C32 C33 C50 -0.9(2) . . . . ?
C48 O6 C47 O5 12.0(2) . . . . ?
C48 O6 C47 C32 -169.76(12) . . . . ?
C50 O8 C51 C52 -175.05(15) . . . . ?
C50 C33 C34 N3 175.07(12) . . . . ?
C50 C33 C34 C35 3.9(2) . . . . ?
C51 O8 C50 O7 7.5(2) . . . . ?
C51 O8 C50 C33 -171.40(14) . . . . ?
C53 C39 C40 C35 176.12(13) . . . . ?
C57 C44 C45 C46 -175.44(12) . . . . ?
C93 O9 C95 C96 175.6(3) . . . . ?
C95 O9 C93 C94 178.5(3) . . . . ?
N5 C61 C62 C63 175.50(14) . . . . ?
N5 C65 C66 C67 104.81(15) . . . . ?
N5 C69 C70 C71 174.99(14) . . . . ?
N5 C73 C74 C75 -175.82(16) . . . . ?
N5 C73 C74 C75A 166.8(5) . . . . ?
C61 N5 C65 C66 177.98(13) . . . . ?
C61 N5 C69 C70 -63.35(17) . . . . ?
C61 N5 C73 C74 54.93(18) . . . . ?
C61 C62 C63 C64 174.78(15) . . . . ?
C65 N5 C61 C62 178.07(14) . . . . ?
C65 N5 C69 C70 54.43(17) . . . . ?
C65 N5 C73 C74 -63.67(17) . . . . ?
C65 C66 C67 C68 172.98(13) . . . . ?
C69 N5 C61 C62 -61.23(17) . . . . ?
C69 N5 C65 C66 57.69(17) . . . . ?
C69 N5 C73 C74 175.27(14) . . . . ?
C69 C70 C71 C72 -69.0(2) . . . . ?
C73 N5 C61 C62 56.47(18) . . . . ?
C73 N5 C65 C66 -60.36(16) . . . . ?
C73 N5 C69 C70 175.66(14) . . . . ?
C73 C74 C75 C76 -170.8(2) . . . . ?
C73 C74 C75A C76A 64.5(7) . . . . ?
N6 C77 C78 C79 179.04(14) . . . . ?
N6 C81 C82 C83 106.08(17) . . . . ?
N6 C85 C86 C87 178.10(16) . . . . ?
N6 C89 C90 C91 173.55(19) . . . . ?
N6 C89 C90 C91A -178.4(3) . . . . ?
C77 N6 C81 C82 -177.94(14) . . . . ?
C77 N6 C85 C86 -61.79(19) . . . . ?
C77 N6 C89 C90 53.34(18) . . . . ?
C77 C78 C79 C80 170.22(15) . . . . ?
C81 N6 C77 C78 177.11(14) . . . . ?
C81 N6 C85 C86 55.88(19) . . . . ?
C81 N6 C89 C90 -65.33(18) . . . . ?
C81 C82 C83 C84 172.32(14) . . . . ?
C85 N6 C77 C78 -62.76(17) . . . . ?
C85 N6 C81 C82 61.89(18) . . . . ?
C85 N6 C89 C90 174.04(15) . . . . ?
C85 C86 C87 C88 -67.1(3) . . . . ?
C89 N6 C77 C78 55.58(18) . . . . ?
C89 N6 C81 C82 -56.40(18) . . . . ?
C89 N6 C85 C86 177.02(15) . . . . ?
C89 C90 C91 C92 67.8(3) . . . . ?
C89 C90 C91A C92A 174.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.746
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5853(5) 33715 33972 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4147(5) 34042 33972 nmt -0.9999 0.0011 -0.0406 -0.0033 -1.0001 -0.0005
0.0029 -0.0003 1.0002

_twin_special_details            
;
Component 2 rotated by -179.8882° 
around [-0.02 -0.00 1.00] (reciprocal) or [0.00 -0.00 1.00] (direct)
;
