# 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 
# this file and to allow appropriate attribution of the data. 
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data_ayan_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2248267'
loop_
_audit_author_name
_audit_author_address
'Anton Dmitrienko'
;University of Windsor
Canada
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_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         'C16 H32 O8, C64 H64 N6'
_chemical_formula_sum            'C80 H96 N6 O8'
_chemical_formula_weight         1269.62
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9954(6)
_cell_length_b                   16.1533(7)
_cell_length_c                   20.1627(9)
_cell_angle_alpha                86.179(2)
_cell_angle_beta                 74.935(2)
_cell_angle_gamma                80.127(2)
_cell_volume                     4645.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    170.0(1)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.428
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0936 before and 0.0775 after correction. The Ratio of minimum to maximum transmission is 0.9416. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene - diethyl ether'
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            254110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.834
_diffrn_ambient_temperature      170.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17534
_reflns_number_total             22158
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         22158
_refine_ls_number_restraints     872
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1078
_refine_ls_restrained_S_all      1.057
_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)+(0.1215P)²+5.0706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.2815
_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
 C71-C72
 2.36 with sigma of 0.02
 C71B-C72B
 2.36 with sigma of 0.001
 C72B-O3B
 0.001 with sigma of 1.4
 C72-C71
 2.285 with sigma of 0.02
 C72B-O3 \\sim O3-C71
 with sigma of 0.001
 C70-C71 \\sim C70-C71B
 with sigma of 0.02
 O3-C72B \\sim O3B-C72B
 with sigma of 0.02
 C70-O3 \\sim C70-O3B
 with sigma of 0.04
 C72B-C71 \\sim C72B-C71B
 with sigma of 0.04
 C71B-C70 \\sim C70-C71
 with sigma of 0.001
 C30-C31 \\sim C30-C32B
 with sigma of 0.02
 C30-C33 \\sim C30-C31B
 with sigma of 0.02
 C30-C32 \\sim C30-C33B
 with sigma of 0.02
 O2-C70 \\sim O2B-C70
 with sigma of 0.02
 O2-C69 \\sim O2B-C69B
 with sigma of 0.02
 C68-C69 \\sim C68-C69B
 with sigma of 0.02
 O2-C68 \\sim O2B-C68
 with sigma of 0.04
 C70-C69 \\sim C70-C69B
 with sigma of 0.04
 O2B-C70 \\sim C70-O2
 with sigma of 0.001
 C69-O2 \\sim C69B-O2B
 with sigma of 0.001
 C73-C72B \\sim C73-C72
 with sigma of 0.02
 O3-C72B \\sim O3-C72
 with sigma of 0.02
 C72B-O3B \\sim C72-O3B
 with sigma of 0.02
 O3B-C72B \\sim O3-C72
 with sigma of 0.001
 C72B-C73 \\sim C73-C72
 with sigma of 0.001
 O7-C79 \\sim O7B-C79
 with sigma of 0.02
 O7-C80 \\sim O7B-C80B
 with sigma of 0.02
 C81-C80 \\sim C81-C80B
 with sigma of 0.02
 O7-C81 \\sim O7B-C81
 with sigma of 0.04
 C79-C80 \\sim C79-C80B
 with sigma of 0.04
 C80-C81 \\sim C81-C80B
 with sigma of 0.001
 O7B-C79 \\sim C79-O7
 with sigma of 0.001
 C72-O3 \\sim O3-C71
 with sigma of 0.001
 O3-C71 \\sim O3B-C71B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C71B) = Uanis(C71)
Uanis(O3) = Uanis(O3B)
Uanis(C31) = Uanis(C32B) = Uanis(C32) = Uanis(C33B) = Uanis(C33) = Uanis(C31B)
Uanis(C69) = Uanis(C69B)
Uanis(O2) = Uanis(O2B)
Uanis(C72) = Uanis(C72B)
Uanis(O7) = Uanis(O7B)
Uanis(C80B) = Uanis(C80)
Uanis(C80) = Uanis(C80B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H73C)=Sof(H73D)=Sof(O3B)=Sof(C71B)=Sof(H71C)=Sof(H71D)=Sof(C72B)=
 Sof(H72C)=Sof(H72D)=1-FVAR(1)
 Sof(H73A)=Sof(H73B)=Sof(O3)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=FVAR(1)
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(2)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(2)
 Sof(H68C)=Sof(H68D)=Sof(H70D)=Sof(H70C)=Sof(O2B)=Sof(C69B)=Sof(H69C)=
 Sof(H69D)=1-FVAR(3)
 Sof(H68A)=Sof(H68B)=Sof(H70B)=Sof(H70A)=Sof(O2)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 FVAR(3)
 Sof(H79C)=Sof(H79D)=Sof(H81C)=Sof(H81D)=Sof(O7B)=Sof(C80B)=Sof(H80C)=
 Sof(H80D)=1-FVAR(4)
 Sof(H79A)=Sof(H79B)=Sof(H81A)=Sof(H81B)=Sof(O7)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 FVAR(4)
 Fixed Sof: H5(0.5) H6(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C68(H68C,H68D), C70(H70B,
 H70A), C70(H70D,H70C), C73(H73A,H73B), C73(H73C,H73D), C74(H74A,H74B),
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
  C79(H79C,H79D), C81(H81A,H81B), C81(H81C,H81D), C69(H69A,H69B), C71(H71A,
 H71B), C72(H72A,H72B), C80(H80A,H80B), C69B(H69C,H69D), C71B(H71C,H71D),
 C72B(H72C,H72D), C80B(H80C,H80D)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N6(H6), C2(H2A), C3(H3), C5(H5A), C10(H10), C11(H11),
 C14(H14), C15(H15), C17(H17), C18(H18), C25(H25), C26(H26), C28(H28), C29(H29),
  C35(H35), C36(H36), C38(H38), C43(H43), C44(H44), C47(H47), C48(H48),
 C50(H50), C51(H51), C57(H57), C58(H58), C60(H60), C61(H61)
6.c Idealised Me refined as rotating group:
 C01U(H01A,H01B,H01C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F), C33B(H33D,
 H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.13947(19) 0.54626(14) 0.28413(13) 0.0650(7) Uani 1 1 d . . . . .
O4 O 0.1689(3) 0.11221(19) 0.35486(15) 0.0886(9) Uani 1 1 d . . . . .
O5 O 0.3580(2) 0.09839(15) 0.33783(13) 0.0793(8) Uani 1 1 d . . . . .
O6 O 0.4801(2) 0.20856(18) 0.32358(14) 0.0755(8) Uani 1 1 d . . . . .
O8 O 0.33332(19) 0.50681(15) 0.21519(13) 0.0643(6) Uani 1 1 d . . . . .
C66 C 0.2662(3) 0.5534(3) 0.1846(2) 0.0749(11) Uani 1 1 d . . . . .
H66A H 0.240280 0.514817 0.161136 0.090 Uiso 1 1 calc R U . . .
H66B H 0.296251 0.592769 0.149562 0.090 Uiso 1 1 calc R U . . .
C67 C 0.1893(4) 0.6013(2) 0.2362(3) 0.0883(13) Uani 1 1 d . . . . .
H67A H 0.215379 0.638374 0.260901 0.106 Uiso 1 1 calc R U . . .
H67B H 0.145854 0.637285 0.212690 0.106 Uiso 1 1 calc R U . . .
C68 C 0.0614(3) 0.5873(3) 0.3320(3) 0.0966(14) Uani 1 1 d D . . . .
H68A H 0.077678 0.638670 0.347001 0.116 Uiso 0.487(10) 1 calc R U P A 1
H68B H 0.009617 0.604732 0.309552 0.116 Uiso 0.487(10) 1 calc R U P A 1
H68C H 0.026804 0.631491 0.307664 0.116 Uiso 0.513(10) 1 calc R U P A 2
H68D H 0.083623 0.615304 0.365517 0.116 Uiso 0.513(10) 1 calc R U P A 2
C70 C -0.0133(4) 0.4079(4) 0.4305(3) 0.1142(18) Uani 1 1 d D . . . .
H70B H -0.024769 0.442106 0.471734 0.137 Uiso 0.487(10) 1 calc R U P A 1
H70A H -0.076215 0.403357 0.425402 0.137 Uiso 0.487(10) 1 calc R U P A 1
H70D H 0.019421 0.392904 0.467433 0.137 Uiso 0.513(10) 1 calc R U P A 2
H70C H -0.073166 0.444424 0.450843 0.137 Uiso 0.513(10) 1 calc R U P A 2
C73 C 0.0871(5) 0.1501(4) 0.3358(4) 0.1168(18) Uani 1 1 d D . . . .
H73A H 0.052039 0.108462 0.324759 0.140 Uiso 0.443(4) 1 calc R U P B 1
H73B H 0.099597 0.191424 0.297300 0.140 Uiso 0.443(4) 1 calc R U P B 1
H73C H 0.062306 0.105712 0.317783 0.140 Uiso 0.557(4) 1 calc R U P B 2
H73D H 0.105317 0.190186 0.297241 0.140 Uiso 0.557(4) 1 calc R U P B 2
C74 C 0.2289(4) 0.0633(3) 0.3031(2) 0.0878(13) Uani 1 1 d . . . . .
H74A H 0.243273 0.097362 0.260155 0.105 Uiso 1 1 calc R U . . .
H74B H 0.199120 0.016217 0.294606 0.105 Uiso 1 1 calc R U . . .
C75 C 0.3159(4) 0.0301(2) 0.3240(2) 0.0935(14) Uani 1 1 d . . . . .
H75A H 0.301686 -0.006294 0.365613 0.112 Uiso 1 1 calc R U . . .
H75B H 0.360122 -0.004319 0.286823 0.112 Uiso 1 1 calc R U . . .
C76 C 0.4441(4) 0.0709(3) 0.3537(2) 0.1004(16) Uani 1 1 d . . . . .
H76A H 0.490930 0.046123 0.312803 0.121 Uiso 1 1 calc R U . . .
H76B H 0.437155 0.027261 0.390809 0.121 Uiso 1 1 calc R U . . .
C77 C 0.4752(4) 0.1431(3) 0.3760(3) 0.0950(15) Uani 1 1 d . . . . .
H77A H 0.430784 0.164622 0.419153 0.114 Uiso 1 1 calc R U . . .
H77B H 0.537499 0.125450 0.385162 0.114 Uiso 1 1 calc R U . . .
C78 C 0.5095(3) 0.2794(3) 0.3420(2) 0.0839(12) Uani 1 1 d . . . . .
H78A H 0.562789 0.261630 0.362970 0.101 Uiso 1 1 calc R U . . .
H78B H 0.457830 0.311521 0.376325 0.101 Uiso 1 1 calc R U . . .
C79 C 0.5381(3) 0.3329(3) 0.2805(2) 0.0790(11) Uani 1 1 d D . . . .
H79A H 0.562943 0.381032 0.293042 0.095 Uiso 0.892(6) 1 calc R U P C 1
H79B H 0.588429 0.300124 0.245705 0.095 Uiso 0.892(6) 1 calc R U P C 1
H79C H 0.584814 0.365309 0.288176 0.095 Uiso 0.108(6) 1 calc R U P C 2
H79D H 0.569424 0.296097 0.241083 0.095 Uiso 0.108(6) 1 calc R U P C 2
C81 C 0.4058(3) 0.4561(3) 0.16723(19) 0.0707(10) Uani 1 1 d D . . . .
H81A H 0.427983 0.490045 0.125320 0.085 Uiso 0.892(6) 1 calc R U P C 1
H81B H 0.380805 0.408590 0.153889 0.085 Uiso 0.892(6) 1 calc R U P C 1
H81C H 0.459089 0.486837 0.148947 0.085 Uiso 0.108(6) 1 calc R U P C 2
H81D H 0.382126 0.443009 0.128273 0.085 Uiso 0.108(6) 1 calc R U P C 2
O2 O 0.0197(17) 0.4605(6) 0.3777(9) 0.109(4) Uani 0.487(10) 1 d D . P A 1
O3 O 0.0426(6) 0.2916(5) 0.3693(3) 0.0943(15) Uani 0.443(4) 1 d D . P A 1
O7 O 0.46019(18) 0.3633(2) 0.25242(17) 0.0581(8) Uani 0.892(6) 1 d D . P C 1
C69 C 0.0313(8) 0.5371(6) 0.3893(5) 0.0885(19) Uani 0.487(10) 1 d D . P A 1
H69A H 0.077123 0.531922 0.417514 0.106 Uiso 0.487(10) 1 calc R U P A 1
H69B H -0.028926 0.566438 0.417018 0.106 Uiso 0.487(10) 1 calc R U P A 1
C71 C 0.0184(7) 0.3306(5) 0.4512(4) 0.108(2) Uani 0.443(4) 1 d D . P A 1
H71A H -0.030174 0.304517 0.484973 0.129 Uiso 0.443(4) 1 calc R U P B 1
H71B H 0.074845 0.327925 0.468542 0.129 Uiso 0.443(4) 1 calc R U P B 1
C72 C 0.0430(10) 0.1886(5) 0.3993(5) 0.133(4) Uani 0.443(4) 1 d D . P A 1
H72A H 0.080311 0.174097 0.433533 0.159 Uiso 0.443(4) 1 calc R U P B 1
H72B H -0.020971 0.175458 0.418406 0.159 Uiso 0.443(4) 1 calc R U P B 1
C80 C 0.4854(3) 0.4231(3) 0.1982(2) 0.0650(11) Uani 0.892(6) 1 d D . P C 1
H80A H 0.538982 0.396211 0.162145 0.078 Uiso 0.892(6) 1 calc R U P C 1
H80B H 0.505358 0.470389 0.216342 0.078 Uiso 0.892(6) 1 calc R U P C 1
O2B O 0.0395(15) 0.4540(5) 0.3816(9) 0.109(4) Uani 0.513(10) 1 d D . P A 2
O3B O 0.0709(4) 0.2691(4) 0.4057(3) 0.0943(15) Uani 0.557(4) 1 d D . P A 2
O7B O 0.4642(13) 0.3906(12) 0.2625(12) 0.0581(8) Uani 0.108(6) 1 d D . P C 2
C69B C -0.0049(7) 0.5297(6) 0.3708(5) 0.0885(19) Uani 0.513(10) 1 d D . P A 2
H69C H -0.039968 0.554622 0.415438 0.106 Uiso 0.513(10) 1 calc R U P A 2
H69D H -0.050667 0.524648 0.344195 0.106 Uiso 0.513(10) 1 calc R U P A 2
C71B C -0.0333(4) 0.3373(4) 0.4109(5) 0.108(2) Uani 0.557(4) 1 d D . P A 2
H71C H -0.048847 0.345125 0.365805 0.129 Uiso 0.557(4) 1 calc R U P B 2
H71D H -0.085784 0.317189 0.445313 0.129 Uiso 0.557(4) 1 calc R U P B 2
C72B C 0.0134(6) 0.1933(4) 0.3861(6) 0.133(4) Uani 0.557(4) 1 d D . P A 2
H72C H -0.008225 0.156633 0.426351 0.159 Uiso 0.557(4) 1 calc R U P B 2
H72D H -0.040186 0.218487 0.367318 0.159 Uiso 0.557(4) 1 calc R U P B 2
C80B C 0.4369(18) 0.3768(8) 0.2029(12) 0.0650(11) Uani 0.108(6) 1 d D . P C 2
H80C H 0.385245 0.343349 0.215576 0.078 Uiso 0.108(6) 1 calc R U P C 2
H80D H 0.490247 0.343410 0.170705 0.078 Uiso 0.108(6) 1 calc R U P C 2
N1 N 0.36097(13) 0.40758(12) 0.79325(10) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.26061(13) 0.52792(13) 0.79213(10) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.221793 0.567713 0.777526 0.037 Uiso 1 1 calc R U . . .
N3 N 0.2506(3) 0.47663(18) 0.58713(14) 0.0697(9) Uani 1 1 d . . . . .
N4 N 0.2688(2) 0.29678(16) 0.48364(12) 0.0576(7) Uani 1 1 d . . . . .
N5 N 0.30736(13) 0.25563(12) 0.26708(9) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.346447 0.217180 0.282744 0.034 Uiso 0.5 1 calc R U P . .
N6 N 0.20082(13) 0.36504(12) 0.26349(9) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.159768 0.410684 0.275955 0.034 Uiso 0.5 1 calc R U P . .
C1 C 0.27648(19) 0.39712(16) 0.56670(12) 0.0382(6) Uani 1 1 d . . . . .
C01U C -0.0050(2) 0.7293(2) 0.0991(2) 0.0580(8) Uani 1 1 d . . . . .
H01A H 0.032538 0.731086 0.131947 0.087 Uiso 1 1 calc R U . . .
H01B H -0.044292 0.784018 0.096939 0.087 Uiso 1 1 calc R U . . .
H01C H 0.036529 0.716058 0.053503 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3115(3) 0.33541(18) 0.60622(14) 0.0538(8) Uani 1 1 d . . . . .
H2A H 0.328125 0.279164 0.590921 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3227(3) 0.3547(2) 0.66837(15) 0.0581(9) Uani 1 1 d . . . . .
H3 H 0.348019 0.311816 0.695943 0.070 Uiso 1 1 calc R U . . .
C4 C 0.29740(17) 0.43596(16) 0.69115(12) 0.0354(5) Uani 1 1 d . . . . .
C5 C 0.2608(3) 0.4946(2) 0.64903(17) 0.0676(11) Uani 1 1 d . . . . .
H5A H 0.241603 0.550867 0.664097 0.081 Uiso 1 1 calc R U . . .
C6 C 0.30721(16) 0.45624(15) 0.75873(12) 0.0318(5) Uani 1 1 d . . . . .
C7 C 0.34923(15) 0.45082(14) 0.85327(11) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.28624(15) 0.52581(15) 0.85322(11) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.26111(16) 0.58499(15) 0.90553(12) 0.0304(5) Uani 1 1 d . . . . .
C10 C 0.30673(17) 0.56544(16) 0.95809(12) 0.0337(5) Uani 1 1 d . . . . .
H10 H 0.293861 0.603383 0.994664 0.040 Uiso 1 1 calc R U . . .
C11 C 0.37088(17) 0.49155(16) 0.95846(12) 0.0330(5) Uani 1 1 d . . . . .
H11 H 0.399733 0.481430 0.995595 0.040 Uiso 1 1 calc R U . . .
C12 C 0.39471(15) 0.43192(15) 0.90709(12) 0.0294(5) Uani 1 1 d . . . . .
C14 C 0.5273(2) 0.32346(18) 0.84706(14) 0.0459(7) Uani 1 1 d . . . . .
H14 H 0.516824 0.345215 0.804310 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6008(2) 0.25865(18) 0.84767(14) 0.0478(7) Uani 1 1 d . . . . .
H15 H 0.639422 0.236920 0.805262 0.057 Uiso 1 1 calc R U . . .
C16 C 0.61950(17) 0.22472(15) 0.90849(13) 0.0345(5) Uani 1 1 d . . . . .
C17 C 0.5600(2) 0.2570(2) 0.96881(15) 0.0522(8) Uani 1 1 d . . . . .
H17 H 0.569697 0.234292 1.011520 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4863(2) 0.3219(2) 0.96847(14) 0.0478(7) Uani 1 1 d . . . . .
H18 H 0.447030 0.342441 1.011057 0.057 Uiso 1 1 calc R U . . .
C19 C 0.46822(16) 0.35755(15) 0.90808(12) 0.0308(5) Uani 1 1 d . . . . .
C20 C 0.7055(2) 0.15676(16) 0.90842(15) 0.0420(6) Uani 1 1 d . . . . .
C21 C 0.6871(2) 0.09888(18) 0.97195(17) 0.0543(8) Uani 1 1 d . . . . .
H21A H 0.677545 0.131367 1.013262 0.082 Uiso 1 1 calc R U . . .
H21B H 0.740868 0.053987 0.969018 0.082 Uiso 1 1 calc R U . . .
H21C H 0.631001 0.074159 0.974303 0.082 Uiso 1 1 calc R U . . .
C22 C 0.7886(2) 0.2010(2) 0.9074(2) 0.0703(11) Uani 1 1 d . . . . .
H22A H 0.801561 0.236436 0.865750 0.105 Uiso 1 1 calc R U . . .
H22B H 0.843854 0.158742 0.907806 0.105 Uiso 1 1 calc R U . . .
H22C H 0.773516 0.235902 0.947954 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7321(3) 0.1035(2) 0.84402(18) 0.0639(9) Uani 1 1 d . . . . .
H23A H 0.676942 0.082100 0.839001 0.096 Uiso 1 1 calc R U . . .
H23B H 0.780939 0.056134 0.848335 0.096 Uiso 1 1 calc R U . . .
H23C H 0.755556 0.138110 0.803526 0.096 Uiso 1 1 calc R U . . .
C24 C 0.19289(16) 0.66255(15) 0.90338(12) 0.0323(5) Uani 1 1 d . . . . .
C25 C 0.2147(2) 0.74119(18) 0.90813(17) 0.0472(7) Uani 1 1 d . . . . .
H25 H 0.274669 0.746140 0.913371 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1497(2) 0.81356(18) 0.90533(18) 0.0511(7) Uani 1 1 d . . . . .
H26 H 0.166267 0.866872 0.909266 0.061 Uiso 1 1 calc R U . . .
C27 C 0.06167(19) 0.80970(17) 0.89697(15) 0.0422(6) Uani 1 1 d . . . . .
C28 C 0.0405(2) 0.73105(18) 0.89268(16) 0.0455(7) Uani 1 1 d . . . . .
H28 H -0.019800 0.726190 0.888072 0.055 Uiso 1 1 calc R U . . .
C29 C 0.10461(18) 0.65842(17) 0.89488(15) 0.0403(6) Uani 1 1 d . . . . .
H29 H 0.087936 0.605268 0.890526 0.048 Uiso 1 1 calc R U . . .
C30 C -0.0099(2) 0.8895(2) 0.89307(19) 0.0577(8) Uani 1 1 d D . . . .
C34 C 0.26600(18) 0.37805(16) 0.49805(12) 0.0353(5) Uani 1 1 d . . . . .
C35 C 0.25755(19) 0.44259(15) 0.45112(12) 0.0349(5) Uani 1 1 d . . . . .
H35 H 0.255514 0.499024 0.462768 0.042 Uiso 1 1 calc R U . . .
C36 C 0.25215(19) 0.42405(17) 0.38750(13) 0.0395(6) Uani 1 1 d . . . . .
H36 H 0.246379 0.467878 0.354312 0.047 Uiso 1 1 calc R U . . .
C37 C 0.25502(17) 0.34202(16) 0.37105(12) 0.0339(5) Uani 1 1 d . . . . .
C38 C 0.2625(2) 0.27942(19) 0.42068(14) 0.0498(7) Uani 1 1 d . . . . .
H38 H 0.263139 0.222850 0.410076 0.060 Uiso 1 1 calc R U . . .
C39 C 0.25333(16) 0.32071(14) 0.30213(11) 0.0290(5) Uani 1 1 d . . . . .
C40 C 0.29233(16) 0.25802(14) 0.20221(11) 0.0274(4) Uani 1 1 d . . . . .
C41 C 0.22207(15) 0.32681(13) 0.20045(11) 0.0261(4) Uani 1 1 d . . . . .
C42 C 0.18788(16) 0.34924(15) 0.14148(12) 0.0310(5) Uani 1 1 d . . . . .
C43 C 0.23106(19) 0.29788(17) 0.08539(13) 0.0396(6) Uani 1 1 d . . . . .
H43 H 0.211211 0.309632 0.044198 0.047 Uiso 1 1 calc R U . . .
C44 C 0.30215(19) 0.22996(17) 0.08696(13) 0.0404(6) Uani 1 1 d . . . . .
H44 H 0.328187 0.197306 0.046993 0.048 Uiso 1 1 calc R U . . .
C45 C 0.33615(17) 0.20834(15) 0.14446(12) 0.0315(5) Uani 1 1 d . . . . .
C46 C 0.41486(17) 0.13813(15) 0.14380(12) 0.0332(5) Uani 1 1 d . . . . .
C47 C 0.4177(2) 0.06246(18) 0.11311(17) 0.0506(7) Uani 1 1 d . . . . .
H47 H 0.369093 0.055761 0.092600 0.061 Uiso 1 1 calc R U . . .
C48 C 0.4904(2) -0.00247(19) 0.11244(18) 0.0548(8) Uani 1 1 d . . . . .
H48 H 0.491035 -0.052845 0.090446 0.066 Uiso 1 1 calc R U . . .
C49 C 0.56239(19) 0.00195(17) 0.14205(14) 0.0401(6) Uani 1 1 d . . . . .
C50 C 0.5613(2) 0.07922(18) 0.17023(15) 0.0442(6) Uani 1 1 d . . . . .
H50 H 0.611442 0.086318 0.188928 0.053 Uiso 1 1 calc R U . . .
C51 C 0.48867(19) 0.14563(16) 0.17144(13) 0.0380(6) Uani 1 1 d . . . . .
H51 H 0.489487 0.196981 0.191489 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6386(2) -0.07394(19) 0.14539(17) 0.0535(8) Uani 1 1 d . . . . .
C53 C 0.6544(3) -0.1308(3) 0.0842(3) 0.0876(14) Uani 1 1 d . . . . .
H53A H 0.597462 -0.154317 0.086958 0.131 Uiso 1 1 calc R U . . .
H53B H 0.706267 -0.176596 0.085061 0.131 Uiso 1 1 calc R U . . .
H53C H 0.669672 -0.097842 0.041290 0.131 Uiso 1 1 calc R U . . .
C54 C 0.6046(4) -0.1230(3) 0.2117(3) 0.115(2) Uani 1 1 d . . . . .
H54A H 0.605274 -0.090673 0.250950 0.173 Uiso 1 1 calc R U . . .
H54B H 0.646020 -0.177029 0.211288 0.173 Uiso 1 1 calc R U . . .
H54C H 0.540785 -0.132763 0.215421 0.173 Uiso 1 1 calc R U . . .
C55 C 0.7313(3) -0.0462(3) 0.1417(3) 0.0875(14) Uani 1 1 d . . . . .
H55A H 0.750432 -0.014175 0.098763 0.131 Uiso 1 1 calc R U . . .
H55B H 0.778780 -0.095669 0.143087 0.131 Uiso 1 1 calc R U . . .
H55C H 0.724527 -0.010638 0.180799 0.131 Uiso 1 1 calc R U . . .
C56 C 0.11758(16) 0.42455(15) 0.13669(12) 0.0314(5) Uani 1 1 d . . . . .
C57 C 0.03880(16) 0.44795(16) 0.19075(13) 0.0330(5) Uani 1 1 d . . . . .
H57 H 0.026319 0.413005 0.230795 0.040 Uiso 1 1 calc R U . . .
C58 C -0.02154(16) 0.52317(16) 0.18549(13) 0.0351(5) Uani 1 1 d . . . . .
H58 H -0.074808 0.538501 0.222468 0.042 Uiso 1 1 calc R U . . .
C59 C -0.00590(16) 0.57594(16) 0.12796(14) 0.0352(5) Uani 1 1 d . . . . .
C60 C 0.07029(19) 0.54903(19) 0.07351(14) 0.0440(6) Uani 1 1 d . . . . .
H60 H 0.081377 0.582583 0.032580 0.053 Uiso 1 1 calc R U . . .
C61 C 0.13004(18) 0.47481(17) 0.07763(13) 0.0382(6) Uani 1 1 d . . . . .
H61 H 0.180690 0.457848 0.039230 0.046 Uiso 1 1 calc R U . . .
C63 C -0.06727(18) 0.66149(17) 0.12215(16) 0.0427(6) Uani 1 1 d . . . . .
C64 C -0.1365(2) 0.6868(2) 0.1899(2) 0.0616(9) Uani 1 1 d . . . . .
H64A H -0.102726 0.687289 0.225390 0.092 Uiso 1 1 calc R U . . .
H64B H -0.180347 0.646491 0.203241 0.092 Uiso 1 1 calc R U . . .
H64C H -0.171229 0.743076 0.184735 0.092 Uiso 1 1 calc R U . . .
C65 C -0.1219(2) 0.6548(2) 0.0684(2) 0.0631(9) Uani 1 1 d . . . . .
H65A H -0.157761 0.709908 0.061356 0.095 Uiso 1 1 calc R U . . .
H65B H -0.164817 0.614111 0.084742 0.095 Uiso 1 1 calc R U . . .
H65C H -0.077996 0.636138 0.024941 0.095 Uiso 1 1 calc R U . . .
C31 C 0.0308(4) 0.9681(3) 0.8868(3) 0.0793(9) Uani 0.798(4) 1 d D . P D 1
H31A H -0.017547 1.016463 0.883989 0.119 Uiso 0.798(4) 1 calc R U P D 1
H31B H 0.082260 0.966687 0.845183 0.119 Uiso 0.798(4) 1 calc R U P D 1
H31C H 0.054463 0.972961 0.927086 0.119 Uiso 0.798(4) 1 calc R U P D 1
C32 C -0.0901(4) 0.8909(3) 0.9583(3) 0.0793(9) Uani 0.798(4) 1 d D . P D 1
H32A H -0.065527 0.892385 0.998672 0.119 Uiso 0.798(4) 1 calc R U P D 1
H32B H -0.118947 0.840402 0.960870 0.119 Uiso 0.798(4) 1 calc R U P D 1
H32C H -0.136996 0.940959 0.957022 0.119 Uiso 0.798(4) 1 calc R U P D 1
C33 C -0.0511(4) 0.8822(3) 0.8317(3) 0.0793(9) Uani 0.798(4) 1 d D . P D 1
H33A H -0.101539 0.929519 0.831261 0.119 Uiso 0.798(4) 1 calc R U P D 1
H33B H -0.076143 0.829304 0.835856 0.119 Uiso 0.798(4) 1 calc R U P D 1
H33C H -0.002007 0.883024 0.788831 0.119 Uiso 0.798(4) 1 calc R U P D 1
C31B C 0.0363(13) 0.9451(11) 0.8340(11) 0.0793(9) Uani 0.202(4) 1 d D . P D 2
H31D H -0.005578 0.998471 0.832489 0.119 Uiso 0.202(4) 1 calc R U P D 2
H31E H 0.048805 0.916377 0.790470 0.119 Uiso 0.202(4) 1 calc R U P D 2
H31F H 0.095328 0.955965 0.841362 0.119 Uiso 0.202(4) 1 calc R U P D 2
C32B C -0.0319(15) 0.9380(12) 0.9571(10) 0.0793(9) Uani 0.202(4) 1 d D . P D 2
H32D H 0.021985 0.964099 0.958287 0.119 Uiso 0.202(4) 1 calc R U P D 2
H32E H -0.045933 0.899999 0.997098 0.119 Uiso 0.202(4) 1 calc R U P D 2
H32F H -0.086284 0.981719 0.958127 0.119 Uiso 0.202(4) 1 calc R U P D 2
C33B C -0.1039(11) 0.8724(12) 0.8865(13) 0.0793(9) Uani 0.202(4) 1 d D . P D 2
H33D H -0.138601 0.851120 0.930598 0.119 Uiso 0.202(4) 1 calc R U P D 2
H33E H -0.093672 0.830411 0.851217 0.119 Uiso 0.202(4) 1 calc R U P D 2
H33F H -0.139834 0.924577 0.873364 0.119 Uiso 0.202(4) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C67 1.422(6) . ?
O1 C68 1.405(5) . ?
O4 C73 1.409(7) . ?
O4 C74 1.378(5) . ?
O5 C75 1.437(6) . ?
O5 C76 1.403(6) . ?
O6 C77 1.442(5) . ?
O6 C78 1.398(5) . ?
O8 C66 1.400(4) . ?
O8 C81 1.428(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.480(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C68 C69 1.387(10) . ?
C68 C69B 1.511(11) . ?
C70 H70B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70D 0.9900 . ?
C70 H70C 0.9900 . ?
C70 O2 1.361(8) . ?
C70 C71 1.338(8) . ?
C70 O2B 1.361(8) . ?
C70 C71B 1.337(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C73 C72 1.410(9) . ?
C73 C72B 1.409(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.477(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.464(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.476(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 O7 1.428(5) . ?
C79 O7B 1.427(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C81 C80 1.491(6) . ?
C81 C80B 1.491(6) . ?
O2 C69 1.321(14) . ?
O3 C71 1.733(5) . ?
O3 C72 1.732(5) . ?
O7 C80 1.430(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O2B C69B 1.321(14) . ?
O3B C71B 1.734(5) . ?
O3B C72B 1.733(5) . ?
O7B C80B 1.408(18) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
N1 C6 1.324(3) . ?
N1 C7 1.394(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.365(3) . ?
N2 C8 1.379(3) . ?
N3 C1 1.336(4) . ?
N3 C5 1.352(4) . ?
N4 C34 1.355(3) . ?
N4 C38 1.348(4) . ?
N5 H5 0.8800 . ?
N5 C39 1.330(3) . ?
N5 C40 1.381(3) . ?
N6 H6 0.8800 . ?
N6 C39 1.338(3) . ?
N6 C41 1.388(3) . ?
C1 C2 1.355(4) . ?
C1 C34 1.491(3) . ?
C01U H01A 0.9800 . ?
C01U H01B 0.9800 . ?
C01U H01C 0.9800 . ?
C01U C63 1.531(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.369(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 C5 1.370(4) . ?
C4 C6 1.472(3) . ?
C5 H5A 0.9500 . ?
C7 C8 1.403(3) . ?
C7 C12 1.416(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.396(3) . ?
C9 C24 1.481(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(3) . ?
C12 C19 1.487(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C19 1.399(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 C17 1.382(4) . ?
C16 C20 1.543(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C20 C21 1.528(4) . ?
C20 C22 1.534(4) . ?
C20 C23 1.532(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.380(4) . ?
C24 C29 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 C28 1.374(4) . ?
C27 C30 1.541(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.485(6) . ?
C30 C32 1.532(7) . ?
C30 C33 1.540(6) . ?
C30 C31B 1.532(16) . ?
C30 C32B 1.488(15) . ?
C30 C33B 1.521(16) . ?
C34 C35 1.373(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C37 C38 1.386(4) . ?
C37 C39 1.461(3) . ?
C38 H38 0.9500 . ?
C40 C41 1.400(3) . ?
C40 C45 1.406(3) . ?
C41 C42 1.415(3) . ?
C42 C43 1.395(3) . ?
C42 C56 1.483(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(3) . ?
C45 C46 1.488(3) . ?
C46 C47 1.396(4) . ?
C46 C51 1.388(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(4) . ?
C49 C50 1.401(4) . ?
C49 C52 1.537(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.532(5) . ?
C52 C54 1.521(6) . ?
C52 C55 1.515(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.400(3) . ?
C56 C61 1.386(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.401(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(4) . ?
C59 C60 1.393(4) . ?
C59 C63 1.539(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(4) . ?
C61 H61 0.9500 . ?
C63 C64 1.517(4) . ?
C63 C65 1.537(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 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
C68 O1 C67 114.1(3) . . ?
C74 O4 C73 111.3(4) . . ?
C76 O5 C75 112.5(4) . . ?
C78 O6 C77 112.6(3) . . ?
C66 O8 C81 112.6(3) . . ?
O8 C66 H66A 109.4 . . ?
O8 C66 H66B 109.4 . . ?
O8 C66 C67 111.3(3) . . ?
H66A C66 H66B 108.0 . . ?
C67 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
O1 C67 C66 110.9(3) . . ?
O1 C67 H67A 109.5 . . ?
O1 C67 H67B 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.0 . . ?
O1 C68 H68A 109.1 . . ?
O1 C68 H68B 109.1 . . ?
O1 C68 H68C 108.8 . . ?
O1 C68 H68D 108.8 . . ?
O1 C68 C69B 114.0(4) . . ?
H68A C68 H68B 107.8 . . ?
H68C C68 H68D 107.7 . . ?
C69 C68 O1 112.7(5) . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C69B C68 H68C 108.8 . . ?
C69B C68 H68D 108.8 . . ?
H70B C70 H70A 105.3 . . ?
H70D C70 H70C 107.2 . . ?
O2 C70 H70B 103.6 . . ?
O2 C70 H70A 103.6 . . ?
C71 C70 H70B 103.6 . . ?
C71 C70 H70A 103.6 . . ?
C71 C70 O2 134.4(9) . . ?
O2B C70 H70D 107.9 . . ?
O2B C70 H70C 107.9 . . ?
C71B C70 H70D 107.9 . . ?
C71B C70 H70C 107.9 . . ?
C71B C70 O2B 117.5(10) . . ?
O4 C73 H73A 112.6 . . ?
O4 C73 H73B 112.6 . . ?
O4 C73 H73C 107.7 . . ?
O4 C73 H73D 107.7 . . ?
O4 C73 C72 95.6(8) . . ?
O4 C73 C72B 118.3(7) . . ?
H73A C73 H73B 110.1 . . ?
H73C C73 H73D 107.1 . . ?
C72 C73 H73A 112.6 . . ?
C72 C73 H73B 112.6 . . ?
C72B C73 H73C 107.7 . . ?
C72B C73 H73D 107.7 . . ?
O4 C74 H74A 109.9 . . ?
O4 C74 H74B 109.9 . . ?
O4 C74 C75 108.9(4) . . ?
H74A C74 H74B 108.3 . . ?
C75 C74 H74A 109.9 . . ?
C75 C74 H74B 109.9 . . ?
O5 C75 C74 109.9(3) . . ?
O5 C75 H75A 109.7 . . ?
O5 C75 H75B 109.7 . . ?
C74 C75 H75A 109.7 . . ?
C74 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
O5 C76 H76A 110.0 . . ?
O5 C76 H76B 110.0 . . ?
O5 C76 C77 108.5(3) . . ?
H76A C76 H76B 108.4 . . ?
C77 C76 H76A 110.0 . . ?
C77 C76 H76B 110.0 . . ?
O6 C77 C76 110.0(4) . . ?
O6 C77 H77A 109.7 . . ?
O6 C77 H77B 109.7 . . ?
C76 C77 H77A 109.7 . . ?
C76 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
O6 C78 H78A 109.7 . . ?
O6 C78 H78B 109.7 . . ?
O6 C78 C79 109.7(4) . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
C78 C79 H79A 109.6 . . ?
C78 C79 H79B 109.6 . . ?
C78 C79 H79C 108.4 . . ?
C78 C79 H79D 108.4 . . ?
H79A C79 H79B 108.1 . . ?
H79C C79 H79D 107.5 . . ?
O7 C79 C78 110.2(3) . . ?
O7 C79 H79A 109.6 . . ?
O7 C79 H79B 109.6 . . ?
O7B C79 C78 115.4(12) . . ?
O7B C79 H79C 108.4 . . ?
O7B C79 H79D 108.4 . . ?
O8 C81 H81A 109.6 . . ?
O8 C81 H81B 109.6 . . ?
O8 C81 H81C 109.9 . . ?
O8 C81 H81D 109.9 . . ?
O8 C81 C80 110.3(3) . . ?
O8 C81 C80B 108.8(11) . . ?
H81A C81 H81B 108.1 . . ?
H81C C81 H81D 108.3 . . ?
C80 C81 H81A 109.6 . . ?
C80 C81 H81B 109.6 . . ?
C80B C81 H81C 109.9 . . ?
C80B C81 H81D 109.9 . . ?
C69 O2 C70 121.0(15) . . ?
C72 O3 C71 93.1(5) . . ?
C79 O7 C80 109.9(3) . . ?
C68 C69 H69A 108.1 . . ?
C68 C69 H69B 108.1 . . ?
O2 C69 C68 116.7(8) . . ?
O2 C69 H69A 108.1 . . ?
O2 C69 H69B 108.1 . . ?
H69A C69 H69B 107.3 . . ?
C70 C71 O3 92.4(5) . . ?
C70 C71 H71A 113.2 . . ?
C70 C71 H71B 113.2 . . ?
O3 C71 H71A 113.2 . . ?
O3 C71 H71B 113.2 . . ?
H71A C71 H71B 110.6 . . ?
C73 C72 O3 96.9(6) . . ?
C73 C72 H72A 112.4 . . ?
C73 C72 H72B 112.4 . . ?
O3 C72 H72A 112.4 . . ?
O3 C72 H72B 112.4 . . ?
H72A C72 H72B 109.9 . . ?
C81 C80 H80A 109.3 . . ?
C81 C80 H80B 109.3 . . ?
O7 C80 C81 111.5(3) . . ?
O7 C80 H80A 109.3 . . ?
O7 C80 H80B 109.3 . . ?
H80A C80 H80B 108.0 . . ?
C69B O2B C70 113.4(12) . . ?
C72B O3B C71B 85.7(3) . . ?
C80B O7B C79 119.1(14) . . ?
C68 C69B H69C 109.2 . . ?
C68 C69B H69D 109.2 . . ?
O2B C69B C68 112.0(10) . . ?
O2B C69B H69C 109.2 . . ?
O2B C69B H69D 109.2 . . ?
H69C C69B H69D 107.9 . . ?
C70 C71B O3B 101.6(6) . . ?
C70 C71B H71C 111.5 . . ?
C70 C71B H71D 111.5 . . ?
O3B C71B H71C 111.5 . . ?
O3B C71B H71D 111.5 . . ?
H71C C71B H71D 109.3 . . ?
C73 C72B O3B 99.2(5) . . ?
C73 C72B H72C 111.9 . . ?
C73 C72B H72D 111.9 . . ?
O3B C72B H72C 111.9 . . ?
O3B C72B H72D 111.9 . . ?
H72C C72B H72D 109.6 . . ?
C81 C80B H80C 108.9 . . ?
C81 C80B H80D 108.9 . . ?
O7B C80B C81 113.2(13) . . ?
O7B C80B H80C 108.9 . . ?
O7B C80B H80D 108.9 . . ?
H80C C80B H80D 107.7 . . ?
C6 N1 C7 104.51(18) . . ?
C6 N2 H2 126.7 . . ?
C6 N2 C8 106.63(19) . . ?
C8 N2 H2 126.7 . . ?
C1 N3 C5 118.0(3) . . ?
C38 N4 C34 118.2(2) . . ?
C39 N5 H5 125.4 . . ?
C39 N5 C40 109.16(18) . . ?
C40 N5 H5 125.4 . . ?
C39 N6 H6 125.8 . . ?
C39 N6 C41 108.42(18) . . ?
C41 N6 H6 125.8 . . ?
N3 C1 C2 121.9(2) . . ?
N3 C1 C34 117.6(2) . . ?
C2 C1 C34 120.5(2) . . ?
H01A C01U H01B 109.5 . . ?
H01A C01U H01C 109.5 . . ?
H01B C01U H01C 109.5 . . ?
C63 C01U H01A 109.5 . . ?
C63 C01U H01B 109.5 . . ?
C63 C01U H01C 109.5 . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C6 120.4(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C6 122.9(2) . . ?
N3 C5 C4 123.4(3) . . ?
N3 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N1 C6 N2 113.4(2) . . ?
N1 C6 C4 124.0(2) . . ?
N2 C6 C4 122.6(2) . . ?
N1 C7 C8 109.80(19) . . ?
N1 C7 C12 129.7(2) . . ?
C8 C7 C12 120.3(2) . . ?
N2 C8 C7 105.69(19) . . ?
N2 C8 C9 130.1(2) . . ?
C7 C8 C9 124.2(2) . . ?
C8 C9 C24 121.9(2) . . ?
C10 C9 C8 114.7(2) . . ?
C10 C9 C24 123.4(2) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(2) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 118.3 . . ?
C12 C11 C10 123.4(2) . . ?
C12 C11 H11 118.3 . . ?
C7 C12 C19 123.7(2) . . ?
C11 C12 C7 115.4(2) . . ?
C11 C12 C19 120.7(2) . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C19 121.4(2) . . ?
C19 C14 H14 119.3 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C20 121.2(2) . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 C20 121.8(2) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C12 121.2(2) . . ?
C18 C19 C12 122.4(2) . . ?
C18 C19 C14 116.3(2) . . ?
C21 C20 C16 111.1(2) . . ?
C21 C20 C22 109.8(3) . . ?
C21 C20 C23 108.9(2) . . ?
C22 C20 C16 108.2(2) . . ?
C23 C20 C16 111.2(2) . . ?
C23 C20 C22 107.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C9 121.8(2) . . ?
C25 C24 C29 117.5(2) . . ?
C29 C24 C9 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C30 121.9(3) . . ?
C28 C27 C26 116.9(2) . . ?
C28 C27 C30 121.2(3) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(3) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C27 113.1(3) . . ?
C31 C30 C32 109.8(4) . . ?
C31 C30 C33 110.4(4) . . ?
C32 C30 C27 107.7(3) . . ?
C32 C30 C33 107.3(4) . . ?
C33 C30 C27 108.3(3) . . ?
C31B C30 C27 107.4(7) . . ?
C32B C30 C27 110.4(7) . . ?
C32B C30 C31B 107.1(13) . . ?
C32B C30 C33B 105.1(13) . . ?
C33B C30 C27 114.2(7) . . ?
C33B C30 C31B 112.5(13) . . ?
N4 C34 C1 118.3(2) . . ?
N4 C34 C35 122.6(2) . . ?
C35 C34 C1 119.1(2) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(2) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 118.6(2) . . ?
C36 C37 C39 121.0(2) . . ?
C38 C37 C39 120.4(2) . . ?
N4 C38 C37 121.7(3) . . ?
N4 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
N5 C39 N6 109.60(19) . . ?
N5 C39 C37 124.7(2) . . ?
N6 C39 C37 125.7(2) . . ?
N5 C40 C41 106.23(18) . . ?
N5 C40 C45 131.7(2) . . ?
C41 C40 C45 122.0(2) . . ?
N6 C41 C40 106.51(19) . . ?
N6 C41 C42 131.0(2) . . ?
C40 C41 C42 122.5(2) . . ?
C41 C42 C56 123.7(2) . . ?
C43 C42 C41 114.3(2) . . ?
C43 C42 C56 121.8(2) . . ?
C42 C43 H43 118.5 . . ?
C42 C43 C44 123.1(2) . . ?
C44 C43 H43 118.5 . . ?
C43 C44 H44 118.7 . . ?
C45 C44 C43 122.6(2) . . ?
C45 C44 H44 118.7 . . ?
C40 C45 C46 123.0(2) . . ?
C44 C45 C40 115.4(2) . . ?
C44 C45 C46 121.6(2) . . ?
C47 C46 C45 120.3(2) . . ?
C51 C46 C45 122.0(2) . . ?
C51 C46 C47 117.7(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 118.4 . . ?
C47 C48 C49 123.2(3) . . ?
C49 C48 H48 118.4 . . ?
C48 C49 C50 116.2(2) . . ?
C48 C49 C52 122.0(3) . . ?
C50 C49 C52 121.8(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.5(3) . . ?
C51 C50 H50 119.3 . . ?
C46 C51 C50 121.0(2) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C49 110.3(3) . . ?
C54 C52 C49 107.6(3) . . ?
C54 C52 C53 109.2(4) . . ?
C55 C52 C49 111.1(3) . . ?
C55 C52 C53 106.9(3) . . ?
C55 C52 C54 111.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C42 122.1(2) . . ?
C61 C56 C42 119.7(2) . . ?
C61 C56 C57 118.2(2) . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.6(2) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.0 . . ?
C59 C58 C57 122.0(2) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 C60 117.1(2) . . ?
C58 C59 C63 123.4(2) . . ?
C60 C59 C63 119.4(2) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.6(2) . . ?
C61 C60 H60 119.2 . . ?
C56 C61 H61 119.4 . . ?
C60 C61 C56 121.3(2) . . ?
C60 C61 H61 119.4 . . ?
C01U C63 C59 109.6(2) . . ?
C01U C63 C65 109.6(3) . . ?
C64 C63 C01U 108.6(3) . . ?
C64 C63 C59 112.1(2) . . ?
C64 C63 C65 108.7(3) . . ?
C65 C63 C59 108.2(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 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
O1 C68 C69 O2 -49.3(18) . . . . ?
O1 C68 C69B O2B 33.7(17) . . . . ?
O4 C73 C72 O3 114.6(8) . . . . ?
O4 C73 C72B O3B 60.7(8) . . . . ?
O4 C74 C75 O5 -58.3(4) . . . . ?
O5 C76 C77 O6 -56.4(5) . . . . ?
O6 C78 C79 O7 63.1(5) . . . . ?
O6 C78 C79 O7B 85.0(11) . . . . ?
O8 C66 C67 O1 -63.9(4) . . . . ?
O8 C81 C80 O7 68.3(4) . . . . ?
O8 C81 C80B O7B -55(2) . . . . ?
C66 O8 C81 C80 167.4(3) . . . . ?
C66 O8 C81 C80B -146.0(10) . . . . ?
C67 O1 C68 C69 -161.9(6) . . . . ?
C67 O1 C68 C69B 165.2(6) . . . . ?
C68 O1 C67 C66 -176.0(3) . . . . ?
C70 O2 C69 C68 -177.3(16) . . . . ?
C70 O2B C69B C68 164.1(15) . . . . ?
C73 O4 C74 C75 176.1(4) . . . . ?
C74 O4 C73 C72 176.8(5) . . . . ?
C74 O4 C73 C72B 171.9(5) . . . . ?
C75 O5 C76 C77 -172.4(4) . . . . ?
C76 O5 C75 C74 -176.3(4) . . . . ?
C77 O6 C78 C79 164.4(4) . . . . ?
C78 O6 C77 C76 -180.0(4) . . . . ?
C78 C79 O7 C80 172.9(4) . . . . ?
C78 C79 O7B C80B -110(2) . . . . ?
C79 O7 C80 C81 179.8(4) . . . . ?
C79 O7B C80B C81 -146.3(19) . . . . ?
C81 O8 C66 C67 176.7(3) . . . . ?
O2 C70 C71 O3 -49(2) . . . . ?
C71 C70 O2 C69 -123.7(16) . . . . ?
C71 O3 C72 C73 -164.8(9) . . . . ?
C72 O3 C71 C70 -159.8(8) . . . . ?
O2B C70 C71B O3B 77.8(14) . . . . ?
C71B C70 O2B C69B 116.7(17) . . . . ?
C71B O3B C72B C73 141.1(8) . . . . ?
C72B O3B C71B C70 176.8(7) . . . . ?
N1 C7 C8 N2 -0.6(3) . . . . ?
N1 C7 C8 C9 -178.2(2) . . . . ?
N1 C7 C12 C11 176.1(2) . . . . ?
N1 C7 C12 C19 0.4(4) . . . . ?
N2 C8 C9 C10 -174.8(2) . . . . ?
N2 C8 C9 C24 4.0(4) . . . . ?
N3 C1 C2 C3 -1.3(6) . . . . ?
N3 C1 C34 N4 -163.5(3) . . . . ?
N3 C1 C34 C35 18.9(4) . . . . ?
N4 C34 C35 C36 -0.3(4) . . . . ?
N5 C40 C41 N6 2.6(2) . . . . ?
N5 C40 C41 C42 180.0(2) . . . . ?
N5 C40 C45 C44 -179.6(3) . . . . ?
N5 C40 C45 C46 -0.6(4) . . . . ?
N6 C41 C42 C43 175.8(2) . . . . ?
N6 C41 C42 C56 0.4(4) . . . . ?
C1 N3 C5 C4 1.0(6) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C34 C35 C36 177.1(3) . . . . ?
C2 C1 C34 N4 16.7(4) . . . . ?
C2 C1 C34 C35 -160.8(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C2 C3 C4 C6 178.4(3) . . . . ?
C3 C4 C5 N3 -1.3(6) . . . . ?
C3 C4 C6 N1 18.5(4) . . . . ?
C3 C4 C6 N2 -161.2(3) . . . . ?
C5 N3 C1 C2 0.4(6) . . . . ?
C5 N3 C1 C34 -179.3(3) . . . . ?
C5 C4 C6 N1 -163.5(3) . . . . ?
C5 C4 C6 N2 16.8(4) . . . . ?
C6 N1 C7 C8 0.6(3) . . . . ?
C6 N1 C7 C12 -174.8(2) . . . . ?
C6 N2 C8 C7 0.3(3) . . . . ?
C6 N2 C8 C9 177.7(2) . . . . ?
C6 C4 C5 N3 -179.4(4) . . . . ?
C7 N1 C6 N2 -0.5(3) . . . . ?
C7 N1 C6 C4 179.8(2) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C7 C8 C9 C24 -178.9(2) . . . . ?
C7 C12 C19 C14 29.7(4) . . . . ?
C7 C12 C19 C18 -154.7(3) . . . . ?
C8 N2 C6 N1 0.1(3) . . . . ?
C8 N2 C6 C4 179.9(2) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
C8 C7 C12 C19 -174.7(2) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C8 C9 C24 C25 -124.9(3) . . . . ?
C8 C9 C24 C29 53.6(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C24 C25 C26 179.4(3) . . . . ?
C9 C24 C29 C28 -179.9(3) . . . . ?
C10 C9 C24 C25 53.8(4) . . . . ?
C10 C9 C24 C29 -127.7(3) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C10 C11 C12 C19 175.8(2) . . . . ?
C11 C12 C19 C14 -145.8(3) . . . . ?
C11 C12 C19 C18 29.8(4) . . . . ?
C12 C7 C8 N2 175.4(2) . . . . ?
C12 C7 C8 C9 -2.3(4) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C14 C15 C16 C20 -175.8(3) . . . . ?
C15 C14 C19 C12 174.6(3) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C15 C16 C20 C21 -150.8(3) . . . . ?
C15 C16 C20 C22 88.7(4) . . . . ?
C15 C16 C20 C23 -29.2(4) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C16 C20 C21 32.0(4) . . . . ?
C17 C16 C20 C22 -88.6(4) . . . . ?
C17 C16 C20 C23 153.5(3) . . . . ?
C17 C18 C19 C12 -174.5(3) . . . . ?
C17 C18 C19 C14 1.2(5) . . . . ?
C19 C14 C15 C16 -0.2(5) . . . . ?
C20 C16 C17 C18 175.8(3) . . . . ?
C24 C9 C10 C11 -180.0(2) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C24 C29 C28 -1.2(4) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C25 C26 C27 C30 -179.3(3) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
C26 C27 C30 C31 10.1(5) . . . . ?
C26 C27 C30 C32 -111.4(4) . . . . ?
C26 C27 C30 C33 132.8(4) . . . . ?
C26 C27 C30 C31B 56.7(11) . . . . ?
C26 C27 C30 C32B -59.7(12) . . . . ?
C26 C27 C30 C33B -177.8(11) . . . . ?
C27 C28 C29 C24 1.7(5) . . . . ?
C28 C27 C30 C31 -170.3(4) . . . . ?
C28 C27 C30 C32 68.2(4) . . . . ?
C28 C27 C30 C33 -47.5(5) . . . . ?
C28 C27 C30 C31B -123.7(10) . . . . ?
C28 C27 C30 C32B 119.9(11) . . . . ?
C28 C27 C30 C33B 1.8(12) . . . . ?
C29 C24 C25 C26 0.8(4) . . . . ?
C30 C27 C28 C29 178.8(3) . . . . ?
C34 N4 C38 C37 1.2(5) . . . . ?
C34 C1 C2 C3 178.4(3) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C35 C36 C37 C39 -177.4(2) . . . . ?
C36 C37 C38 N4 -1.3(5) . . . . ?
C36 C37 C39 N5 136.7(3) . . . . ?
C36 C37 C39 N6 -40.2(4) . . . . ?
C38 N4 C34 C1 -177.8(3) . . . . ?
C38 N4 C34 C35 -0.3(5) . . . . ?
C38 C37 C39 N5 -41.3(4) . . . . ?
C38 C37 C39 N6 141.8(3) . . . . ?
C39 N5 C40 C41 -2.7(3) . . . . ?
C39 N5 C40 C45 174.5(3) . . . . ?
C39 N6 C41 C40 -1.6(3) . . . . ?
C39 N6 C41 C42 -178.7(2) . . . . ?
C39 C37 C38 N4 176.7(3) . . . . ?
C40 N5 C39 N6 1.8(3) . . . . ?
C40 N5 C39 C37 -175.6(2) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C40 C41 C42 C56 -176.3(2) . . . . ?
C40 C45 C46 C47 138.0(3) . . . . ?
C40 C45 C46 C51 -43.8(4) . . . . ?
C41 N6 C39 N5 -0.1(3) . . . . ?
C41 N6 C39 C37 177.2(2) . . . . ?
C41 C40 C45 C44 -2.7(4) . . . . ?
C41 C40 C45 C46 176.2(2) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C41 C42 C56 C57 -42.7(4) . . . . ?
C41 C42 C56 C61 136.2(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C42 C56 C57 C58 175.1(2) . . . . ?
C42 C56 C61 C60 -174.6(2) . . . . ?
C43 C42 C56 C57 142.3(3) . . . . ?
C43 C42 C56 C61 -38.8(4) . . . . ?
C43 C44 C45 C40 1.8(4) . . . . ?
C43 C44 C45 C46 -177.2(3) . . . . ?
C44 C45 C46 C47 -43.2(4) . . . . ?
C44 C45 C46 C51 135.1(3) . . . . ?
C45 C40 C41 N6 -175.0(2) . . . . ?
C45 C40 C41 C42 2.4(4) . . . . ?
C45 C46 C47 C48 180.0(3) . . . . ?
C45 C46 C51 C50 180.0(3) . . . . ?
C46 C47 C48 C49 1.1(6) . . . . ?
C47 C46 C51 C50 -1.8(4) . . . . ?
C47 C48 C49 C50 -3.7(5) . . . . ?
C47 C48 C49 C52 175.1(3) . . . . ?
C48 C49 C50 C51 3.5(4) . . . . ?
C48 C49 C52 C53 29.9(5) . . . . ?
C48 C49 C52 C54 -89.2(5) . . . . ?
C48 C49 C52 C55 148.2(4) . . . . ?
C49 C50 C51 C46 -0.9(4) . . . . ?
C50 C49 C52 C53 -151.4(4) . . . . ?
C50 C49 C52 C54 89.6(4) . . . . ?
C50 C49 C52 C55 -33.0(4) . . . . ?
C51 C46 C47 C48 1.7(5) . . . . ?
C52 C49 C50 C51 -175.3(3) . . . . ?
C56 C42 C43 C44 175.4(3) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C57 C56 C61 C60 4.4(4) . . . . ?
C57 C58 C59 C60 3.2(4) . . . . ?
C57 C58 C59 C63 -176.2(2) . . . . ?
C58 C59 C60 C61 -2.7(4) . . . . ?
C58 C59 C63 C01U 129.4(3) . . . . ?
C58 C59 C63 C64 8.8(4) . . . . ?
C58 C59 C63 C65 -111.1(3) . . . . ?
C59 C60 C61 C56 -1.1(4) . . . . ?
C60 C59 C63 C01U -49.9(4) . . . . ?
C60 C59 C63 C64 -170.6(3) . . . . ?
C60 C59 C63 C65 69.5(3) . . . . ?
C61 C56 C57 C58 -3.8(4) . . . . ?
C63 C59 C60 C61 176.7(3) . . . . ?

_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 -0.488 -0.241 0.500 1436.4 400.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'on a glass microloop covered with perfluoroether oil.'
_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_mo_lzn_ntf2_170_0m
_database_code_depnum_ccdc_archive 'CCDC 2248268'
loop_
_audit_author_name
_audit_author_address
'Anton Dmitrienko'
;University of Windsor
Canada
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_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         'C131 H137 N13 O2 Zn, 2(C16 H32 O8)'
_chemical_formula_sum            'C163 H201 N13 O18 Zn'
_chemical_formula_weight         2695.73
_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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.9646(12)
_cell_length_b                   21.9566(14)
_cell_length_c                   22.5133(15)
_cell_angle_alpha                69.998(2)
_cell_angle_beta                 78.914(2)
_cell_angle_gamma                81.231(2)
_cell_volume                     9060.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    170.0(1)
_cell_measurement_theta_max      22.989
_cell_measurement_theta_min      2.167
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            368177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      170.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16346
_reflns_number_total             31970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1766
_refine_ls_number_reflns         31970
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.1115
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          3.005
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3123
_refine_ls_wR_factor_ref         0.3687
_refine_special_details          
'Triflimide anions are disordered in the pores. Not modelled.,SQUEEZE'
_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, All O(H,H) groups
2. Restrained distances
 C97-C98A
 2.391 with sigma of 0.001
 C126-C1E
 2.39 with sigma of 0.02
 C64-C61 \\sim C61-C62
 with sigma of 0.02
 C64-C61 \\sim C61-C63
 with sigma of 0.02
 C62-C61 \\sim C61-C63
 with sigma of 0.02
 C62-C64 \\sim C64-C63
 with sigma of 0.02
 C64-C63 \\sim C63-C62
 with sigma of 0.02
 C128-C127 \\sim C126-C125 \\sim C124-C123 \\sim C122-C121 \\sim C120-C119
\\sim C118-C117 \\sim C116-
 C115 \\sim C114-C113
 with sigma of 0.02
 C125-O15 \\sim O15-C124
 with sigma of 0.02
 C121-O13 \\sim O13-C120
 with sigma of 0.02
 C119-O12 \\sim O12-C118
 with sigma of 0.02
 C117-O11 \\sim O11-C116
 with sigma of 0.02
 C127-O16 \\sim O16-C126
 with sigma of 0.02
 C115-O18 \\sim O18-C114
 with sigma of 0.02
 C123-O14 \\sim O14-C122
 with sigma of 0.02
 C113-O17 \\sim O17-C128
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C61-C63 \\sim C61-C63A
 with sigma of 0.02
 C61-C64 \\sim C61-C64A
 with sigma of 0.02
 C108-O6 \\sim O6-C107
 with sigma of 0.02
 C104-O4 \\sim O4-C103
 with sigma of 0.02
 C106-O5 \\sim O5-C105
 with sigma of 0.02
 C102-O3 \\sim O3-C101
 with sigma of 0.02
 C112-O8 \\sim O8-C111
 with sigma of 0.02
 C100-C101 \\sim C102-C103 \\sim C104-C105 \\sim C106-C107 \\sim C108-C109
\\sim C110-C111 \\sim C112-
 C97
 with sigma of 0.02
 C110-O7 \\sim O7-C109
 with sigma of 0.02
 O10-C98 \\sim O10-C98A
 with sigma of 0.04
 O9-C98 \\sim O9-C98A
 with sigma of 0.02
 C98A-C99 \\sim C100-C101 \\sim C102-C103 \\sim C104-C105 \\sim C106-C107 \\sim
C108-C109 \\sim C110-
 C111 \\sim C112-C97
 with sigma of 0.01
 C98-O9 \\sim O9-C98A
 with sigma of 0.001
 O9-C98 \\sim O10-C100 \\sim O3-C102 \\sim O4-C104 \\sim O5-C106 \\sim O6-C108
\\sim O7-C110 \\sim O8-C112
 with sigma of 0.001
 C141-C146 \\sim C141-C1B
 with sigma of 0.02
 C141-C145 \\sim C141-C1A
 with sigma of 0.04
 C144-C142 \\sim C144-C1C
 with sigma of 0.04
 C141-C143 \\sim C141-C1D
 with sigma of 0.04
 C144-C146 \\sim C144-C1B
 with sigma of 0.04
 C143-C142 \\sim C1D-C1C
 with sigma of 0.02
 C141-C142 \\sim C141-C1C
 with sigma of 0.02
 C144-C143 \\sim C144-C1D
 with sigma of 0.02
 C144-C145 \\sim C144-C1A
 with sigma of 0.02
 C146-C145 \\sim C1B-C1A
 with sigma of 0.02
 C127-C128 \\sim C1E-C1F
 with sigma of 0.02
 O16-C127 \\sim O16-C1E
 with sigma of 0.02
 O17-C127 \\sim O17-C1E
 with sigma of 0.04
 O16-C128 \\sim O16-C1F
 with sigma of 0.04
 O17-C128 \\sim O17-C1F
 with sigma of 0.02
 C22-C20 \\sim C20-C21
 with sigma of 0.0001
 C20-C21 \\sim C21-C22
 with sigma of 0.0001
 C162-N13 \\sim N13-C163
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C126) \\sim Ueq, Uanis(C125) \\sim Ueq: with sigma of 0.0001 and sigma
for terminal atoms of 0.0002
Uanis(C64) = Uanis(C62A) = Uanis(C62) = Uanis(C63A) = Uanis(C63) = Uanis(C64A)
Uanis(C98) = Uanis(C98A)
Uanis(C146) = Uanis(C1B)
Uanis(C1C) = Uanis(C142)
Uanis(C145) = Uanis(C1A)
Uanis(C143) = Uanis(C1D)
Uanis(C127) = Uanis(C1E) = Uanis(C128) = Uanis(C1F)
Uanis(C86) = Uanis(C84) = Uanis(C85)
Uanis(C21) = Uanis(C20) = Uanis(C22)
Uanis(C95) = Uanis(C96) = Uanis(C94)
4. Rigid body (RIGU) restrains
 C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C161, C162, C163
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
 Sof(H99C)=Sof(H99D)=Sof(C98A)=Sof(H98C)=Sof(H98D)=1-FVAR(2)
 Sof(H99A)=Sof(H99B)=Sof(C98)=Sof(H98A)=Sof(H98B)=FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(C1B)=Sof(H1BA)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=1-
 FVAR(3)
 Sof(C142)=Sof(H142)=Sof(C143)=Sof(H143)=Sof(C145)=Sof(H145)=Sof(C146)=
 Sof(H146)=FVAR(3)
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=1-FVAR(4)
 Sof(C127)=Sof(H12O)=Sof(H12P)=Sof(C128)=Sof(H12Q)=Sof(H12R)=FVAR(4)
 Fixed Sof: H3(0.5) H4(0.5) H9(0.5) H10(0.5)
6.a Rotating group:
 O1(H1A,H1B)
6.b Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C99(H99A,H99B), C99(H99C,H99D), C100(H10B,H10C), C101(H10D,
 H10E), C102(H10F,H10G), C103(H10H,H10I), C104(H10J,H10K), C105(H10L,H10M),
 C106(H10N,H10O), C107(H10P,H10Q), C108(H10R,H10S), C109(H10T,H10U), C110(H11O,
 H11P), C111(H11Q,H11R), C112(H11S,H11T), C98(H98A,H98B), C98A(H98C,H98D),
 C113(H11A,H11B), C114(H11C,H11D), C115(H11E,H11F), C116(H11G,H11H), C117(H11I,
 H11J), C118(H11K,H11L), C119(H11M,H11N), C120(H12A,H12B), C121(H12C,H12D),
 C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J), C125(H12K,H12L), C126(H12M,
 H12N), C127(H12O,H12P), C128(H12Q,H12R), C1E(H1EA,H1EB), C1F(H1FA,H1FB)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N9(H9), N10(H10), N12(H12), C2(H2), C3(H3A), C5(H5A),
 C10(H10A), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C24(H24),
 C25(H25), C27(H27), C28(H28), C34(H34), C35(H35), C37(H37), C42(H42), C43(H43),
  C46(H46), C47(H47), C49(H49), C50(H50), C56(H56), C57(H57), C59(H59),
 C60(H60), C66(H66), C67(H67), C69(H69), C73(H73), C74(H74), C78(H78), C79(H79),
  C81(H81), C82(H82), C88(H88), C89(H89), C91(H91), C92(H92), C130(H130),
 C131(H131), C133(H133), C138(H138), C139(H139), C152(H152), C153(H153),
 C155(H155), C156(H156), C161(H161), C142(H142), C143(H143), C145(H145),
 C146(H146), C1A(H1AA), C1B(H1BA), C1C(H1C), C1D(H1D)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C148(H14A,H14B,H14C), C149(H14D,H14E,H14F), C150(H15A,H15B,H15C),
 C158(H15D,H15E,H15F), C159(H15G,H15H,H15I), C160(H16A,H16B,H16C), C162(H16D,
 H16E,H16F), C163(H16G,H16H,H16I), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C64A(H64D,
 H64E,H64F)
;
_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
Zn1 Zn 0.43586(3) 0.71402(3) 0.30241(3) 0.0579(2) Uani 1 1 d . . . . .
O1 O 0.3907(2) 0.6234(2) 0.3485(2) 0.0964(14) Uani 1 1 d . . . . .
H1A H 0.392599 0.595928 0.389138 0.145 Uiso 1 1 d R U . . .
H1B H 0.365253 0.603811 0.332149 0.145 Uiso 1 1 d R U . . .
O2 O 0.4618(2) 0.6988(2) 0.3959(2) 0.0881(13) Uani 1 1 d . . . . .
N1 N 0.50240(18) 0.79204(18) 0.2672(2) 0.0521(10) Uani 1 1 d . . . . .
N2 N 0.53099(18) 0.66466(17) 0.28102(19) 0.0478(10) Uani 1 1 d . . . . .
N3 N 0.56601(19) 0.46566(17) 0.2920(2) 0.0526(10) Uani 1 1 d . . . . .
H3 H 0.521812 0.478138 0.296102 0.063 Uiso 0.5 1 calc R U P . .
N4 N 0.6790(2) 0.46646(18) 0.2842(2) 0.0605(12) Uani 1 1 d . . . . .
H4 H 0.718665 0.480068 0.283015 0.073 Uiso 0.5 1 calc R U P . .
N5 N 0.4557(2) 1.00433(19) 0.2134(2) 0.0644(12) Uani 1 1 d . . . . .
H5 H 0.418180 0.987904 0.213247 0.077 Uiso 1 1 calc R U . . .
N6 N 0.5655(2) 1.00820(19) 0.2211(2) 0.0654(12) Uani 1 1 d . . . . .
N7 N 0.38407(18) 0.72582(19) 0.2218(2) 0.0523(10) Uani 1 1 d . . . . .
N8 N 0.34239(19) 0.76405(19) 0.3262(2) 0.0547(11) Uani 1 1 d . . . . .
N9 N 0.17264(19) 0.8330(2) 0.4848(2) 0.0630(12) Uani 1 1 d . . . . .
H9 H 0.134986 0.831979 0.470388 0.076 Uiso 0.5 1 calc R U P . .
N10 N 0.2846(2) 0.8225(2) 0.4921(2) 0.0642(12) Uani 1 1 d . . . . .
H10 H 0.329362 0.814150 0.484583 0.077 Uiso 0.5 1 calc R U P . .
N11 N 0.33294(19) 0.67996(19) 0.0431(2) 0.0537(10) Uani 1 1 d . . . . .
N12 N 0.44566(18) 0.67171(18) 0.04317(19) 0.0490(10) Uani 1 1 d . . . . .
H12 H 0.484787 0.674894 0.053907 0.059 Uiso 1 1 calc R U . . .
N13 N 0.4753(13) 0.6389(9) 0.4995(8) 0.56(2) Uani 1 1 d D . . . .
C1 C 0.5699(2) 0.7697(2) 0.2591(3) 0.0517(12) Uani 1 1 d . . . . .
C2 C 0.6203(2) 0.8118(2) 0.2404(3) 0.0701(16) Uani 1 1 d . . . . .
H2 H 0.667272 0.795546 0.235600 0.084 Uiso 1 1 calc R U . . .
C3 C 0.6025(3) 0.8772(2) 0.2287(3) 0.0657(15) Uani 1 1 d . . . . .
H3A H 0.636979 0.906544 0.215166 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5350(3) 0.8997(2) 0.2368(3) 0.0594(14) Uani 1 1 d . . . . .
C5 C 0.4857(2) 0.8549(2) 0.2574(3) 0.0554(13) Uani 1 1 d . . . . .
H5A H 0.438675 0.870250 0.264516 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5176(3) 0.9713(2) 0.2243(3) 0.0598(14) Uani 1 1 d . . . . .
C7 C 0.4631(3) 1.0692(2) 0.2026(3) 0.0655(14) Uani 1 1 d . . . . .
C8 C 0.5319(3) 1.0706(3) 0.2078(3) 0.0686(15) Uani 1 1 d . . . . .
C9 C 0.5598(3) 1.1303(3) 0.1990(3) 0.0716(16) Uani 1 1 d . . . . .
C10 C 0.5116(4) 1.1849(3) 0.1852(3) 0.090(2) Uani 1 1 d . . . . .
H10A H 0.526155 1.226248 0.178579 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4434(3) 1.1819(3) 0.1805(3) 0.0829(19) Uani 1 1 d . . . . .
H11 H 0.413693 1.220989 0.172789 0.099 Uiso 1 1 calc R U . . .
C12 C 0.4170(3) 1.1256(3) 0.1864(3) 0.0693(15) Uani 1 1 d . . . . .
C13 C 0.3455(3) 1.1263(3) 0.1762(3) 0.0827(19) Uani 1 1 d . . . . .
C14 C 0.2913(4) 1.1575(3) 0.2057(4) 0.099(2) Uani 1 1 d . . . . .
H14 H 0.298797 1.177641 0.234757 0.118 Uiso 1 1 calc R U . . .
C15 C 0.2247(4) 1.1596(4) 0.1927(5) 0.124(3) Uani 1 1 d . . . . .
H15 H 0.186724 1.179773 0.213866 0.148 Uiso 1 1 calc R U . . .
C16 C 0.2155(4) 1.1317(4) 0.1486(6) 0.123(3) Uani 1 1 d . . . . .
C17 C 0.2674(4) 1.1013(4) 0.1219(4) 0.109(3) Uani 1 1 d . . . . .
H17 H 0.259868 1.081168 0.092819 0.130 Uiso 1 1 calc R U . . .
C18 C 0.3329(4) 1.0977(3) 0.1350(4) 0.094(2) Uani 1 1 d . . . . .
H18 H 0.369632 1.075016 0.115080 0.113 Uiso 1 1 calc R U . . .
C19 C 0.1415(6) 1.1311(5) 0.1357(8) 0.199(5) Uani 1 1 d . . . . .
C20 C 0.1256(4) 1.06874(15) 0.13937(16) 0.209(4) Uani 1 1 d D . . . .
H20A H 0.134880 1.036875 0.180370 0.314 Uiso 1 1 calc R U . . .
H20B H 0.153968 1.055607 0.104318 0.314 Uiso 1 1 calc R U . . .
H20C H 0.077062 1.070808 0.135917 0.314 Uiso 1 1 calc R U . . .
C21 C 0.0868(4) 1.16931(15) 0.16314(16) 0.209(4) Uani 1 1 d D . . . .
H21A H 0.047662 1.178235 0.140050 0.314 Uiso 1 1 calc R U . . .
H21B H 0.103036 1.210507 0.159693 0.314 Uiso 1 1 calc R U . . .
H21C H 0.072794 1.145061 0.208274 0.314 Uiso 1 1 calc R U . . .
C22 C 0.1421(4) 1.17272(15) 0.05631(16) 0.209(4) Uani 1 1 d D . . . .
H22A H 0.159344 1.143024 0.031557 0.314 Uiso 1 1 calc R U . . .
H22B H 0.171956 1.208054 0.043178 0.314 Uiso 1 1 calc R U . . .
H22C H 0.095443 1.190980 0.048555 0.314 Uiso 1 1 calc R U . . .
C23 C 0.6317(3) 1.1345(3) 0.1982(3) 0.0732(16) Uani 1 1 d . . . . .
C24 C 0.6627(4) 1.1910(3) 0.1644(4) 0.092(2) Uani 1 1 d . . . . .
H24 H 0.634732 1.229399 0.145692 0.111 Uiso 1 1 calc R U . . .
C25 C 0.7335(4) 1.1940(3) 0.1564(4) 0.098(2) Uani 1 1 d . . . . .
H25 H 0.752483 1.233626 0.131150 0.118 Uiso 1 1 calc R U . . .
C26 C 0.7768(4) 1.1396(3) 0.1852(4) 0.088(2) Uani 1 1 d . . . . .
C27 C 0.7455(4) 1.0843(3) 0.2224(3) 0.0869(19) Uani 1 1 d . . . . .
H27 H 0.772718 1.046998 0.244482 0.104 Uiso 1 1 calc R U . . .
C28 C 0.6747(3) 1.0816(3) 0.2286(3) 0.0768(17) Uani 1 1 d . . . . .
H28 H 0.655417 1.042320 0.254498 0.092 Uiso 1 1 calc R U . . .
C29 C 0.8528(4) 1.1446(4) 0.1735(4) 0.099(2) Uani 1 1 d . . . . .
C30 C 0.8697(4) 1.1966(4) 0.1973(4) 0.108(2) Uani 1 1 d . . . . .
H30A H 0.848857 1.239132 0.173368 0.162 Uiso 1 1 calc R U . . .
H30B H 0.919559 1.197402 0.190951 0.162 Uiso 1 1 calc R U . . .
H30C H 0.851639 1.186655 0.242898 0.162 Uiso 1 1 calc R U . . .
C31 C 0.8780(5) 1.1615(6) 0.1028(5) 0.149(4) Uani 1 1 d . . . . .
H31A H 0.866822 1.128291 0.087243 0.224 Uiso 1 1 calc R U . . .
H31B H 0.927849 1.163202 0.095013 0.224 Uiso 1 1 calc R U . . .
H31C H 0.855945 1.204014 0.080298 0.224 Uiso 1 1 calc R U . . .
C32 C 0.8920(4) 1.0800(4) 0.2086(5) 0.128(3) Uani 1 1 d . . . . .
H32A H 0.877705 1.069610 0.254837 0.192 Uiso 1 1 calc R U . . .
H32B H 0.941358 1.084385 0.198310 0.192 Uiso 1 1 calc R U . . .
H32C H 0.881818 1.044969 0.194936 0.192 Uiso 1 1 calc R U . . .
C33 C 0.5859(2) 0.6995(2) 0.2701(3) 0.0576(13) Uani 1 1 d . . . . .
C34 C 0.6513(2) 0.6685(2) 0.2713(3) 0.0701(17) Uani 1 1 d . . . . .
H34 H 0.688888 0.692521 0.266275 0.084 Uiso 1 1 calc R U . . .
C35 C 0.6622(3) 0.6029(2) 0.2797(3) 0.0699(17) Uani 1 1 d . . . . .
H35 H 0.707292 0.581536 0.281009 0.084 Uiso 1 1 calc R U . . .
C36 C 0.6066(2) 0.5677(2) 0.2865(3) 0.0544(13) Uani 1 1 d . . . . .
C37 C 0.5432(2) 0.6015(2) 0.2872(3) 0.0541(13) Uani 1 1 d . . . . .
H37 H 0.504908 0.578265 0.292546 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6165(2) 0.4993(2) 0.2891(3) 0.0528(12) Uani 1 1 d . . . . .
C39 C 0.6677(2) 0.4068(2) 0.2816(3) 0.0592(14) Uani 1 1 d . . . . .
C40 C 0.5975(2) 0.4062(2) 0.2871(3) 0.0555(13) Uani 1 1 d . . . . .
C41 C 0.5684(2) 0.3526(2) 0.2843(3) 0.0546(13) Uani 1 1 d . . . . .
C42 C 0.6140(3) 0.3010(3) 0.2773(3) 0.0671(15) Uani 1 1 d . . . . .
H42 H 0.596955 0.263299 0.276306 0.080 Uiso 1 1 calc R U . . .
C43 C 0.6847(3) 0.3023(2) 0.2717(3) 0.0722(16) Uani 1 1 d . . . . .
H43 H 0.713993 0.266306 0.264498 0.087 Uiso 1 1 calc R U . . .
C44 C 0.7142(2) 0.3532(2) 0.2759(3) 0.0664(15) Uani 1 1 d . . . . .
C45 C 0.7896(3) 0.3525(3) 0.2729(3) 0.0779(18) Uani 1 1 d . . . . .
C46 C 0.8231(3) 0.4068(3) 0.2393(4) 0.093(2) Uani 1 1 d . . . . .
H46 H 0.798832 0.445375 0.215624 0.111 Uiso 1 1 calc R U . . .
C47 C 0.8945(3) 0.4053(4) 0.2401(4) 0.111(3) Uani 1 1 d . . . . .
H47 H 0.917028 0.443152 0.215739 0.133 Uiso 1 1 calc R U . . .
C48 C 0.9315(3) 0.3526(4) 0.2736(4) 0.100(2) Uani 1 1 d . . . . .
C49 C 0.8967(3) 0.2977(4) 0.3058(4) 0.102(2) Uani 1 1 d . . . . .
H49 H 0.921148 0.258656 0.328483 0.122 Uiso 1 1 calc R U . . .
C50 C 0.8272(3) 0.2982(3) 0.3058(4) 0.088(2) Uani 1 1 d . . . . .
H50 H 0.805044 0.259859 0.329187 0.106 Uiso 1 1 calc R U . . .
C51 C 1.0058(3) 0.3507(4) 0.2754(5) 0.113(3) Uani 1 1 d . . . . .
C52 C 1.0481(4) 0.2961(6) 0.2524(6) 0.166(4) Uani 1 1 d . . . . .
H52A H 1.096574 0.296156 0.254743 0.248 Uiso 1 1 calc R U . . .
H52B H 1.042497 0.303262 0.208176 0.248 Uiso 1 1 calc R U . . .
H52C H 1.032057 0.253997 0.279821 0.248 Uiso 1 1 calc R U . . .
C53 C 1.0147(4) 0.3415(6) 0.3441(6) 0.154(4) Uani 1 1 d . . . . .
H53A H 0.992182 0.303384 0.373393 0.231 Uiso 1 1 calc R U . . .
H53B H 0.993935 0.380288 0.355391 0.231 Uiso 1 1 calc R U . . .
H53C H 1.063638 0.334971 0.347565 0.231 Uiso 1 1 calc R U . . .
C54 C 1.0356(4) 0.4163(6) 0.2312(6) 0.184(5) Uani 1 1 d . . . . .
H54A H 1.011279 0.452316 0.245527 0.276 Uiso 1 1 calc R U . . .
H54B H 1.029536 0.424095 0.186953 0.276 Uiso 1 1 calc R U . . .
H54C H 1.084504 0.413497 0.233629 0.276 Uiso 1 1 calc R U . . .
C55 C 0.4932(3) 0.3513(2) 0.2903(3) 0.0588(14) Uani 1 1 d . . . . .
C56 C 0.4663(3) 0.3278(3) 0.2499(3) 0.0834(19) Uani 1 1 d . . . . .
H56 H 0.497264 0.312131 0.219455 0.100 Uiso 1 1 calc R U . . .
C57 C 0.3977(4) 0.3266(3) 0.2524(4) 0.098(2) Uani 1 1 d . . . . .
H57 H 0.382019 0.309974 0.224233 0.118 Uiso 1 1 calc R U . . .
C58 C 0.3509(4) 0.3492(3) 0.2954(5) 0.098(3) Uani 1 1 d . . . . .
C59 C 0.3761(3) 0.3716(3) 0.3376(4) 0.092(2) Uani 1 1 d . . . . .
H59 H 0.345038 0.385494 0.369131 0.111 Uiso 1 1 calc R U . . .
C60 C 0.4466(3) 0.3735(3) 0.3333(3) 0.0750(17) Uani 1 1 d . . . . .
H60 H 0.462643 0.390720 0.360889 0.090 Uiso 1 1 calc R U . . .
C61 C 0.2734(4) 0.3491(3) 0.2987(6) 0.139(4) Uani 1 1 d D . . . .
C65 C 0.3164(2) 0.7467(3) 0.2341(3) 0.0615(14) Uani 1 1 d . . . . .
C66 C 0.2733(3) 0.7553(3) 0.1908(3) 0.0730(17) Uani 1 1 d . . . . .
H66 H 0.227375 0.773329 0.198185 0.088 Uiso 1 1 calc R U . . .
C67 C 0.2962(2) 0.7380(3) 0.1372(3) 0.0680(15) Uani 1 1 d . . . . .
H67 H 0.265772 0.742663 0.107871 0.082 Uiso 1 1 calc R U . . .
C68 C 0.3651(2) 0.7131(2) 0.1253(3) 0.0568(13) Uani 1 1 d . . . . .
C69 C 0.4058(2) 0.7085(2) 0.1698(3) 0.0530(13) Uani 1 1 d . . . . .
H69 H 0.452381 0.691779 0.162827 0.064 Uiso 1 1 calc R U . . .
C70 C 0.3826(2) 0.6889(2) 0.0703(3) 0.0521(12) Uani 1 1 d . . . . .
C71 C 0.4379(2) 0.6482(2) -0.0045(2) 0.0473(12) Uani 1 1 d . . . . .
C72 C 0.4846(2) 0.6221(2) -0.0461(3) 0.0520(12) Uani 1 1 d . . . . .
C73 C 0.4552(3) 0.6018(2) -0.0860(3) 0.0616(14) Uani 1 1 d . . . . .
H73 H 0.484724 0.584238 -0.115811 0.074 Uiso 1 1 calc R U . . .
C74 C 0.3855(3) 0.6057(3) -0.0852(3) 0.0668(15) Uani 1 1 d . . . . .
H74 H 0.369252 0.590269 -0.113889 0.080 Uiso 1 1 calc R U . . .
C75 C 0.3378(2) 0.6314(2) -0.0435(3) 0.0553(13) Uani 1 1 d . . . . .
C76 C 0.3663(2) 0.6534(2) -0.0033(2) 0.0490(12) Uani 1 1 d . . . . .
C77 C 0.2627(3) 0.6320(3) -0.0409(3) 0.0628(15) Uani 1 1 d . . . . .
C78 C 0.2350(3) 0.6289(3) -0.0911(3) 0.0787(17) Uani 1 1 d . . . . .
H78 H 0.264390 0.627449 -0.129195 0.094 Uiso 1 1 calc R U . . .
C79 C 0.1647(3) 0.6278(3) -0.0872(4) 0.0845(19) Uani 1 1 d . . . . .
H79 H 0.147638 0.625305 -0.122774 0.101 Uiso 1 1 calc R U . . .
C80 C 0.1189(3) 0.6302(3) -0.0334(4) 0.092(2) Uani 1 1 d . . . . .
C81 C 0.1474(3) 0.6335(5) 0.0169(4) 0.122(3) Uani 1 1 d . . . . .
H81 H 0.118287 0.634512 0.055271 0.146 Uiso 1 1 calc R U . . .
C82 C 0.2173(3) 0.6353(4) 0.0126(4) 0.106(3) Uani 1 1 d . . . . .
H82 H 0.234414 0.638837 0.047698 0.127 Uiso 1 1 calc R U . . .
C83 C 0.0437(4) 0.6282(5) -0.0286(5) 0.126(3) Uani 1 1 d . . . . .
C84 C 0.0250(5) 0.6096(7) -0.0814(7) 0.217(4) Uani 1 1 d . . . . .
H84A H 0.032766 0.645224 -0.121833 0.326 Uiso 1 1 calc R U . . .
H84B H -0.023413 0.601366 -0.071587 0.326 Uiso 1 1 calc R U . . .
H84C H 0.053526 0.570220 -0.085013 0.326 Uiso 1 1 calc R U . . .
C85 C 0.0050(5) 0.6902(7) -0.0228(8) 0.217(4) Uani 1 1 d . . . . .
H85A H -0.025277 0.681221 0.018432 0.326 Uiso 1 1 calc R U . . .
H85B H -0.022507 0.709405 -0.057535 0.326 Uiso 1 1 calc R U . . .
H85C H 0.037385 0.720708 -0.025394 0.326 Uiso 1 1 calc R U . . .
C86 C 0.0162(5) 0.5752(7) 0.0350(8) 0.217(4) Uani 1 1 d . . . . .
H86A H 0.049861 0.536986 0.043555 0.326 Uiso 1 1 calc R U . . .
H86B H -0.027179 0.562491 0.030679 0.326 Uiso 1 1 calc R U . . .
H86C H 0.008669 0.592962 0.070403 0.326 Uiso 1 1 calc R U . . .
C87 C 0.5600(2) 0.6154(2) -0.0465(3) 0.0547(13) Uani 1 1 d . . . . .
C88 C 0.5943(3) 0.6686(3) -0.0534(3) 0.0683(15) Uani 1 1 d . . . . .
H88 H 0.568859 0.709699 -0.057461 0.082 Uiso 1 1 calc R U . . .
C89 C 0.6634(3) 0.6632(3) -0.0545(3) 0.0739(17) Uani 1 1 d . . . . .
H89 H 0.684649 0.700767 -0.059004 0.089 Uiso 1 1 calc R U . . .
C90 C 0.7031(3) 0.6060(3) -0.0493(3) 0.0807(18) Uani 1 1 d . . . . .
C91 C 0.6692(3) 0.5517(3) -0.0437(3) 0.0821(19) Uani 1 1 d . . . . .
H91 H 0.694992 0.510871 -0.040212 0.098 Uiso 1 1 calc R U . . .
C92 C 0.6002(3) 0.5570(3) -0.0431(3) 0.0714(16) Uani 1 1 d . . . . .
H92 H 0.579054 0.520014 -0.040298 0.086 Uiso 1 1 calc R U . . .
C93 C 0.7797(3) 0.5981(4) -0.0484(5) 0.111(3) Uani 1 1 d . . . . .
C94 C 0.7905(4) 0.5602(6) 0.0237(7) 0.198(3) Uani 1 1 d . . . . .
H94A H 0.774353 0.589002 0.049517 0.298 Uiso 1 1 calc R U . . .
H94B H 0.839333 0.546362 0.025393 0.298 Uiso 1 1 calc R U . . .
H94C H 0.764504 0.521874 0.040488 0.298 Uiso 1 1 calc R U . . .
C95 C 0.8104(4) 0.6555(6) -0.0768(7) 0.198(3) Uani 1 1 d . . . . .
H95A H 0.794310 0.678967 -0.117825 0.298 Uiso 1 1 calc R U . . .
H95B H 0.860247 0.645710 -0.083913 0.298 Uiso 1 1 calc R U . . .
H95C H 0.798327 0.682424 -0.048751 0.298 Uiso 1 1 calc R U . . .
C96 C 0.8191(4) 0.5515(6) -0.0810(7) 0.198(3) Uani 1 1 d . . . . .
H96A H 0.803672 0.507976 -0.059022 0.298 Uiso 1 1 calc R U . . .
H96B H 0.868128 0.549975 -0.079629 0.298 Uiso 1 1 calc R U . . .
H96C H 0.811311 0.566101 -0.125591 0.298 Uiso 1 1 calc R U . . .
C129 C 0.2925(2) 0.7623(3) 0.2944(3) 0.0625(14) Uani 1 1 d . . . . .
C130 C 0.2251(3) 0.7747(4) 0.3152(3) 0.086(2) Uani 1 1 d . . . . .
H130 H 0.191363 0.772391 0.291738 0.103 Uiso 1 1 calc R U . . .
C131 C 0.2057(3) 0.7907(3) 0.3708(3) 0.0836(19) Uani 1 1 d . . . . .
H131 H 0.158525 0.798727 0.385996 0.100 Uiso 1 1 calc R U . . .
C132 C 0.2550(2) 0.7949(3) 0.4040(3) 0.0622(14) Uani 1 1 d . . . . .
C133 C 0.3230(2) 0.7805(2) 0.3797(3) 0.0576(13) Uani 1 1 d . . . . .
H133 H 0.357682 0.782542 0.402286 0.069 Uiso 1 1 calc R U . . .
C134 C 0.2390(2) 0.8168(3) 0.4598(3) 0.0627(14) Uani 1 1 d . . . . .
C135 C 0.1769(2) 0.8509(3) 0.5361(3) 0.0631(14) Uani 1 1 d . . . . .
C136 C 0.2474(2) 0.8443(3) 0.5403(3) 0.0601(14) Uani 1 1 d . . . . .
C137 C 0.2702(3) 0.8634(3) 0.5864(3) 0.0668(15) Uani 1 1 d . . . . .
C138 C 0.2194(3) 0.8846(3) 0.6273(3) 0.0768(17) Uani 1 1 d . . . . .
H138 H 0.232622 0.896459 0.659960 0.092 Uiso 1 1 calc R U . . .
C139 C 0.1501(3) 0.8898(3) 0.6240(3) 0.0747(17) Uani 1 1 d . . . . .
H139 H 0.117988 0.904449 0.654416 0.090 Uiso 1 1 calc R U . . .
C140 C 0.1261(3) 0.8741(3) 0.5772(3) 0.0692(15) Uani 1 1 d . . . . .
C141 C 0.0520(2) 0.8812(3) 0.5724(3) 0.0661(15) Uani 1 1 d D . . . .
C144 C -0.0898(3) 0.8959(3) 0.5647(3) 0.0796(18) Uani 1 1 d D . . . .
C147 C -0.1667(3) 0.9044(4) 0.5597(4) 0.090(2) Uani 1 1 d . . . . .
C148 C -0.1813(4) 0.8611(6) 0.5264(6) 0.171(5) Uani 1 1 d . . . . .
H14A H -0.152982 0.870611 0.484173 0.256 Uiso 1 1 calc R U . . .
H14B H -0.229888 0.868577 0.521349 0.256 Uiso 1 1 calc R U . . .
H14C H -0.170758 0.815555 0.551626 0.256 Uiso 1 1 calc R U . . .
C149 C -0.1884(4) 0.9760(5) 0.5260(6) 0.175(5) Uani 1 1 d . . . . .
H14D H -0.156577 1.003304 0.530787 0.263 Uiso 1 1 calc R U . . .
H14E H -0.234873 0.987579 0.545133 0.263 Uiso 1 1 calc R U . . .
H14F H -0.187589 0.983069 0.480483 0.263 Uiso 1 1 calc R U . . .
C150 C -0.2065(4) 0.8861(5) 0.6273(5) 0.145(4) Uani 1 1 d . . . . .
H15A H -0.200286 0.838863 0.647764 0.217 Uiso 1 1 calc R U . . .
H15B H -0.255288 0.900022 0.625572 0.217 Uiso 1 1 calc R U . . .
H15C H -0.189394 0.907812 0.652194 0.217 Uiso 1 1 calc R U . . .
C151 C 0.3445(3) 0.8624(3) 0.5891(3) 0.0651(15) Uani 1 1 d . . . . .
C152 C 0.3682(3) 0.9104(4) 0.6028(3) 0.090(2) Uani 1 1 d . . . . .
H152 H 0.336665 0.944476 0.611219 0.108 Uiso 1 1 calc R U . . .
C153 C 0.4376(3) 0.9108(3) 0.6046(3) 0.089(2) Uani 1 1 d . . . . .
H153 H 0.451199 0.943923 0.616810 0.107 Uiso 1 1 calc R U . . .
C154 C 0.4861(3) 0.8660(3) 0.5898(3) 0.0682(15) Uani 1 1 d . . . . .
C155 C 0.4627(3) 0.8140(3) 0.5797(3) 0.0733(16) Uani 1 1 d . . . . .
H155 H 0.494351 0.778905 0.573747 0.088 Uiso 1 1 calc R U . . .
C156 C 0.3930(3) 0.8132(3) 0.5784(3) 0.0706(16) Uani 1 1 d . . . . .
H156 H 0.378548 0.778192 0.569848 0.085 Uiso 1 1 calc R U . . .
C157 C 0.5620(3) 0.8709(3) 0.5884(3) 0.0702(16) Uani 1 1 d . . . . .
C158 C 0.5732(3) 0.8678(4) 0.6559(3) 0.099(2) Uani 1 1 d . . . . .
H15D H 0.550630 0.907232 0.664957 0.149 Uiso 1 1 calc R U . . .
H15E H 0.622381 0.864738 0.657169 0.149 Uiso 1 1 calc R U . . .
H15F H 0.553517 0.829500 0.688066 0.149 Uiso 1 1 calc R U . . .
C159 C 0.5820(3) 0.9356(3) 0.5397(3) 0.089(2) Uani 1 1 d . . . . .
H15G H 0.570494 0.939328 0.498069 0.133 Uiso 1 1 calc R U . . .
H15H H 0.631441 0.937607 0.535717 0.133 Uiso 1 1 calc R U . . .
H15I H 0.557040 0.971394 0.553830 0.133 Uiso 1 1 calc R U . . .
C160 C 0.6067(3) 0.8149(3) 0.5714(4) 0.0860(19) Uani 1 1 d . . . . .
H16A H 0.591295 0.773437 0.601133 0.129 Uiso 1 1 calc R U . . .
H16B H 0.654494 0.817237 0.574394 0.129 Uiso 1 1 calc R U . . .
H16C H 0.603134 0.817854 0.527631 0.129 Uiso 1 1 calc R U . . .
C161 C 0.4660(8) 0.6360(9) 0.4401(8) 0.239(7) Uani 1 1 d . . . . .
H161 H 0.463020 0.597226 0.431340 0.287 Uiso 1 1 calc R U . . .
C162 C 0.3977(17) 0.6682(13) 0.5364(13) 0.76(4) Uani 1 1 d D . . . .
H16D H 0.385293 0.713307 0.510903 1.142 Uiso 1 1 calc R U . . .
H16E H 0.402677 0.666642 0.579334 1.142 Uiso 1 1 calc R U . . .
H16F H 0.361586 0.641168 0.539411 1.142 Uiso 1 1 calc R U . . .
C163 C 0.492(2) 0.5568(10) 0.5440(11) 0.64(4) Uani 1 1 d D . . . .
H16G H 0.468115 0.529835 0.529441 0.963 Uiso 1 1 calc R U . . .
H16H H 0.475113 0.550501 0.589438 0.963 Uiso 1 1 calc R U . . .
H16I H 0.541209 0.544244 0.538142 0.963 Uiso 1 1 calc R U . . .
C62 C 0.2553(14) 0.3010(10) 0.2679(13) 0.200(6) Uani 0.428(11) 1 d D . P A 1
H62A H 0.261995 0.320610 0.221304 0.300 Uiso 0.428(11) 1 calc R U P A 1
H62B H 0.207401 0.291740 0.283364 0.300 Uiso 0.428(11) 1 calc R U P A 1
H62C H 0.285252 0.260318 0.279884 0.300 Uiso 0.428(11) 1 calc R U P A 1
C63 C 0.2435(12) 0.4188(8) 0.2634(13) 0.200(6) Uani 0.428(11) 1 d D . P A 1
H63A H 0.249321 0.448392 0.285830 0.300 Uiso 0.428(11) 1 calc R U P A 1
H63B H 0.194645 0.418635 0.262638 0.300 Uiso 0.428(11) 1 calc R U P A 1
H63C H 0.267731 0.433405 0.219507 0.300 Uiso 0.428(11) 1 calc R U P A 1
C64 C 0.2412(10) 0.3293(11) 0.3698(9) 0.200(6) Uani 0.428(11) 1 d D . P A 1
H64A H 0.200461 0.359056 0.375442 0.300 Uiso 0.428(11) 1 calc R U P A 1
H64B H 0.274612 0.331443 0.395578 0.300 Uiso 0.428(11) 1 calc R U P A 1
H64C H 0.228101 0.284713 0.383676 0.300 Uiso 0.428(11) 1 calc R U P A 1
C142 C 0.0244(4) 0.8386(5) 0.5546(5) 0.082(2) Uani 0.684(5) 1 d D . P B 1
H142 H 0.052880 0.803313 0.545018 0.099 Uiso 0.684(5) 1 calc R U P B 1
C143 C -0.0463(4) 0.8459(5) 0.5499(5) 0.083(3) Uani 0.684(5) 1 d D . P B 1
H143 H -0.064190 0.815973 0.536379 0.100 Uiso 0.684(5) 1 calc R U P B 1
C145 C -0.0588(4) 0.9392(5) 0.5784(5) 0.089(3) Uani 0.684(5) 1 d D . P B 1
H145 H -0.085975 0.976699 0.584435 0.107 Uiso 0.684(5) 1 calc R U P B 1
C146 C 0.0093(4) 0.9323(5) 0.5841(5) 0.087(3) Uani 0.684(5) 1 d D . P B 1
H146 H 0.027157 0.963320 0.596272 0.104 Uiso 0.684(5) 1 calc R U P B 1
C1A C -0.0675(7) 0.8755(10) 0.6239(9) 0.089(3) Uani 0.316(5) 1 d D . P B 2
H1AA H -0.100300 0.867099 0.661695 0.107 Uiso 0.316(5) 1 calc R U P B 2
C1B C 0.0013(7) 0.8673(10) 0.6286(9) 0.087(3) Uani 0.316(5) 1 d D . P B 2
H1BA H 0.015324 0.852300 0.669607 0.104 Uiso 0.316(5) 1 calc R U P B 2
C1C C 0.0261(7) 0.9063(9) 0.5196(9) 0.082(2) Uani 0.316(5) 1 d D . P B 2
H1C H 0.057966 0.919112 0.481353 0.099 Uiso 0.316(5) 1 calc R U P B 2
C1D C -0.0428(7) 0.9165(9) 0.5125(9) 0.083(3) Uani 0.316(5) 1 d D . P B 2
H1D H -0.056345 0.937669 0.471640 0.100 Uiso 0.316(5) 1 calc R U P B 2
C62A C 0.2604(11) 0.2810(7) 0.3014(14) 0.200(6) Uani 0.572(11) 1 d D . P A 2
H62D H 0.273540 0.248870 0.340881 0.300 Uiso 0.572(11) 1 calc R U P A 2
H62E H 0.287763 0.270651 0.264446 0.300 Uiso 0.572(11) 1 calc R U P A 2
H62F H 0.211664 0.280124 0.300719 0.300 Uiso 0.572(11) 1 calc R U P A 2
C63A C 0.2570(10) 0.3905(9) 0.2312(10) 0.200(6) Uani 0.572(11) 1 d D . P A 2
H63D H 0.208196 0.390589 0.229936 0.300 Uiso 0.572(11) 1 calc R U P A 2
H63E H 0.284497 0.371844 0.199446 0.300 Uiso 0.572(11) 1 calc R U P A 2
H63F H 0.267953 0.435197 0.221530 0.300 Uiso 0.572(11) 1 calc R U P A 2
C64A C 0.2285(8) 0.3937(9) 0.3327(12) 0.200(6) Uani 0.572(11) 1 d D . P A 2
H64D H 0.234687 0.378495 0.377808 0.300 Uiso 0.572(11) 1 calc R U P A 2
H64E H 0.180267 0.393057 0.329782 0.300 Uiso 0.572(11) 1 calc R U P A 2
H64F H 0.241655 0.438249 0.312472 0.300 Uiso 0.572(11) 1 calc R U P A 2
O3 O 0.1816(4) 0.8341(4) 0.0810(4) 0.163(3) Uani 1 1 d D . . . .
O4 O 0.3359(3) 0.8608(3) 0.0057(3) 0.1145(16) Uani 1 1 d D . . . .
O5 O 0.4851(2) 0.8101(2) 0.0166(2) 0.0963(14) Uani 1 1 d D . . . .
O6 O 0.5700(2) 0.7007(2) 0.0753(2) 0.0941(14) Uani 1 1 d D . . . .
O7 O 0.5209(3) 0.5843(2) 0.1577(2) 0.1003(15) Uani 1 1 d D . . . .
O8 O 0.3747(4) 0.5592(3) 0.1803(4) 0.156(3) Uani 1 1 d D . . . .
O9 O 0.2048(6) 0.5778(5) 0.2289(6) 0.257(5) Uani 1 1 d D . . . .
O10 O 0.1365(4) 0.6949(5) 0.1473(5) 0.192(3) Uani 1 1 d D . . . .
C97 C 0.2600(6) 0.5779(6) 0.1819(7) 0.206(7) Uani 1 1 d D . . . .
H97A H 0.262071 0.620384 0.147289 0.247 Uiso 1 1 calc R U . . .
H97B H 0.260962 0.542681 0.163502 0.247 Uiso 1 1 calc R U . . .
C99 C 0.1104(8) 0.6571(11) 0.2073(8) 0.263(10) Uani 1 1 d D . . . .
H99A H 0.059700 0.661155 0.213782 0.316 Uiso 0.750(17) 1 calc R U P C 1
H99B H 0.126149 0.668768 0.240790 0.316 Uiso 0.750(17) 1 calc R U P C 1
H99C H 0.089909 0.619298 0.206142 0.316 Uiso 0.250(17) 1 calc R U P C 2
H99D H 0.076078 0.682518 0.229727 0.316 Uiso 0.250(17) 1 calc R U P C 2
C100 C 0.1011(6) 0.7564(5) 0.1392(8) 0.263(10) Uani 1 1 d D . . . .
H10B H 0.106723 0.771790 0.174359 0.316 Uiso 1 1 calc R U . . .
H10C H 0.051646 0.753177 0.141858 0.316 Uiso 1 1 calc R U . . .
C101 C 0.1260(7) 0.8047(8) 0.0767(7) 0.279(11) Uani 1 1 d D . . . .
H10D H 0.140002 0.782582 0.044030 0.335 Uiso 1 1 calc R U . . .
H10E H 0.088218 0.838602 0.062971 0.335 Uiso 1 1 calc R U . . .
C102 C 0.2134(5) 0.8844(5) 0.0321(5) 0.164(4) Uani 1 1 d D . . . .
H10F H 0.233086 0.910627 0.051475 0.197 Uiso 1 1 calc R U . . .
H10G H 0.178405 0.913243 0.007052 0.197 Uiso 1 1 calc R U . . .
C103 C 0.2693(5) 0.8610(5) -0.0123(5) 0.145(3) Uani 1 1 d D . . . .
H10H H 0.262297 0.816496 -0.009888 0.173 Uiso 1 1 calc R U . . .
H10I H 0.267772 0.889958 -0.056792 0.173 Uiso 1 1 calc R U . . .
C104 C 0.3864(3) 0.8444(4) -0.0400(3) 0.109(2) Uani 1 1 d D . . . .
H10J H 0.375387 0.870375 -0.083041 0.131 Uiso 1 1 calc R U . . .
H10K H 0.385528 0.797912 -0.034834 0.131 Uiso 1 1 calc R U . . .
C105 C 0.4568(4) 0.8555(4) -0.0359(4) 0.098(2) Uani 1 1 d D . . . .
H10L H 0.487256 0.854075 -0.075771 0.118 Uiso 1 1 calc R U . . .
H10M H 0.455778 0.899722 -0.033165 0.118 Uiso 1 1 calc R U . . .
C106 C 0.5562(3) 0.8099(4) 0.0091(4) 0.111(3) Uani 1 1 d D . . . .
H10N H 0.568066 0.854458 0.000988 0.133 Uiso 1 1 calc R U . . .
H10O H 0.577583 0.796186 -0.028410 0.133 Uiso 1 1 calc R U . . .
C107 C 0.5836(4) 0.7647(4) 0.0672(4) 0.109(3) Uani 1 1 d D . . . .
H10P H 0.633582 0.766978 0.062310 0.130 Uiso 1 1 calc R U . . .
H10Q H 0.561301 0.777205 0.105180 0.130 Uiso 1 1 calc R U . . .
C108 C 0.6110(3) 0.6533(3) 0.1153(3) 0.097(2) Uani 1 1 d D . . . .
H10R H 0.604983 0.660239 0.157240 0.116 Uiso 1 1 calc R U . . .
H10S H 0.659857 0.656254 0.096090 0.116 Uiso 1 1 calc R U . . .
C109 C 0.5907(4) 0.5878(4) 0.1239(4) 0.106(3) Uani 1 1 d D . . . .
H10T H 0.593083 0.581934 0.081797 0.127 Uiso 1 1 calc R U . . .
H10U H 0.621897 0.553167 0.148910 0.127 Uiso 1 1 calc R U . . .
C110 C 0.4955(5) 0.5280(3) 0.1591(4) 0.128(4) Uani 1 1 d D . . . .
H11O H 0.528547 0.489485 0.173583 0.153 Uiso 1 1 calc R U . . .
H11P H 0.486646 0.531737 0.116167 0.153 Uiso 1 1 calc R U . . .
C111 C 0.4298(5) 0.5220(4) 0.2056(5) 0.136(4) Uani 1 1 d D . . . .
H11Q H 0.419845 0.475811 0.222233 0.163 Uiso 1 1 calc R U . . .
H11R H 0.436394 0.534413 0.242311 0.163 Uiso 1 1 calc R U . . .
C112 C 0.3151(6) 0.5653(6) 0.2227(6) 0.243(9) Uani 1 1 d D . . . .
H11S H 0.315192 0.602092 0.238655 0.292 Uiso 1 1 calc R U . . .
H11T H 0.309590 0.524819 0.259531 0.292 Uiso 1 1 calc R U . . .
C98 C 0.1426(6) 0.5825(9) 0.2074(10) 0.244(11) Uani 0.750(17) 1 d D . P C 1
H98A H 0.112959 0.549063 0.236931 0.293 Uiso 0.750(17) 1 calc R U P C 1
H98B H 0.149678 0.578754 0.163956 0.293 Uiso 0.750(17) 1 calc R U P C 1
C98A C 0.1747(10) 0.6367(8) 0.2369(10) 0.244(11) Uani 0.250(17) 1 d D . P C 2
H98C H 0.207133 0.670553 0.216495 0.293 Uiso 0.250(17) 1 calc R U P C 2
H98D H 0.163875 0.631653 0.283068 0.293 Uiso 0.250(17) 1 calc R U P C 2
O11 O 0.3357(3) 0.9411(2) 0.2161(3) 0.0991(15) Uani 1 1 d D . . . .
O12 O 0.3512(2) 0.9282(2) 0.3372(2) 0.0965(14) Uani 1 1 d D . . . .
O13 O 0.4892(3) 0.9219(2) 0.3739(2) 0.0963(14) Uani 1 1 d D . . . .
O14 O 0.6651(4) 0.8573(4) 0.3835(4) 0.178(3) Uani 1 1 d D . . . .
O15 O 0.7504(4) 0.9082(4) 0.2604(4) 0.173(3) Uani 1 1 d D . . . .
O16 O 0.7352(3) 0.9167(4) 0.1250(4) 0.170(3) Uani 1 1 d D . . . .
O17 O 0.6118(5) 0.9197(4) 0.0736(4) 0.160(2) Uani 1 1 d D . . . .
O18 O 0.4311(4) 0.9450(3) 0.1129(3) 0.1229(19) Uani 1 1 d D . . . .
C113 C 0.5482(6) 0.9589(5) 0.0731(5) 0.134(3) Uani 1 1 d D . . . .
H11A H 0.544121 0.989292 0.029564 0.161 Uiso 1 1 calc R U . . .
H11B H 0.543909 0.984548 0.102552 0.161 Uiso 1 1 calc R U . . .
C114 C 0.4950(6) 0.9127(5) 0.0947(4) 0.132(3) Uani 1 1 d D . . . .
H11C H 0.491320 0.896316 0.059638 0.158 Uiso 1 1 calc R U . . .
H11D H 0.507583 0.875018 0.131439 0.158 Uiso 1 1 calc R U . . .
C115 C 0.3802(5) 0.9002(4) 0.1328(5) 0.129(3) Uani 1 1 d D . . . .
H11E H 0.396653 0.858703 0.163525 0.155 Uiso 1 1 calc R U . . .
H11F H 0.370267 0.890926 0.095480 0.155 Uiso 1 1 calc R U . . .
C116 C 0.3179(5) 0.9296(4) 0.1633(5) 0.129(3) Uani 1 1 d D . . . .
H11G H 0.301244 0.971023 0.132642 0.155 Uiso 1 1 calc R U . . .
H11H H 0.281245 0.899786 0.177710 0.155 Uiso 1 1 calc R U . . .
C117 C 0.2769(4) 0.9485(4) 0.2623(4) 0.112(3) Uani 1 1 d D . . . .
H11I H 0.257198 0.906225 0.283570 0.135 Uiso 1 1 calc R U . . .
H11J H 0.241494 0.980201 0.240225 0.135 Uiso 1 1 calc R U . . .
C118 C 0.2959(4) 0.9714(3) 0.3111(4) 0.106(2) Uani 1 1 d D . . . .
H11K H 0.309735 1.016215 0.291308 0.128 Uiso 1 1 calc R U . . .
H11L H 0.256336 0.971458 0.345223 0.128 Uiso 1 1 calc R U . . .
C119 C 0.3695(4) 0.9483(4) 0.3846(4) 0.103(2) Uani 1 1 d D . . . .
H11M H 0.329937 0.947635 0.418872 0.123 Uiso 1 1 calc R U . . .
H11N H 0.383141 0.993290 0.365783 0.123 Uiso 1 1 calc R U . . .
C120 C 0.4280(4) 0.9027(4) 0.4116(4) 0.104(2) Uani 1 1 d D . . . .
H12A H 0.428327 0.902331 0.455635 0.125 Uiso 1 1 calc R U . . .
H12B H 0.422338 0.858007 0.413517 0.125 Uiso 1 1 calc R U . . .
C121 C 0.5471(4) 0.8763(4) 0.3944(4) 0.108(2) Uani 1 1 d D . . . .
H12C H 0.548815 0.838460 0.379503 0.129 Uiso 1 1 calc R U . . .
H12D H 0.541596 0.860212 0.441714 0.129 Uiso 1 1 calc R U . . .
C122 C 0.6112(4) 0.9074(4) 0.3686(4) 0.106(2) Uani 1 1 d D . . . .
H12E H 0.614524 0.928546 0.321733 0.127 Uiso 1 1 calc R U . . .
H12F H 0.613233 0.940899 0.388377 0.127 Uiso 1 1 calc R U . . .
C123 C 0.7305(5) 0.8835(9) 0.3738(7) 0.220(8) Uani 1 1 d D . . . .
H12G H 0.753564 0.862115 0.411882 0.263 Uiso 1 1 calc R U . . .
H12H H 0.723023 0.930815 0.367153 0.263 Uiso 1 1 calc R U . . .
C124 C 0.7728(7) 0.8716(7) 0.3179(7) 0.199(6) Uani 1 1 d D . . . .
H12I H 0.820210 0.881005 0.316244 0.239 Uiso 1 1 calc R U . . .
H12J H 0.774208 0.824852 0.322823 0.239 Uiso 1 1 calc R U . . .
C125 C 0.8002(6) 0.9094(6) 0.2060(5) 0.160(2) Uani 1 1 d D U . . .
H12K H 0.810762 0.865019 0.202593 0.192 Uiso 1 1 calc R U . . .
H12L H 0.843027 0.924058 0.210195 0.192 Uiso 1 1 calc R U . . .
C126 C 0.7737(6) 0.9542(6) 0.1478(6) 0.184(2) Uani 1 1 d D U . . .
H12M H 0.743266 0.990601 0.157803 0.221 Uiso 1 1 calc R U . . .
H12N H 0.812087 0.972526 0.114438 0.221 Uiso 1 1 calc R U . . .
C127 C 0.7276(7) 0.9238(9) 0.0597(7) 0.135(4) Uani 0.565(11) 1 d D . P D 1
H12O H 0.724647 0.881461 0.054297 0.162 Uiso 0.565(11) 1 calc R U P D 1
H12P H 0.765112 0.946311 0.027981 0.162 Uiso 0.565(11) 1 calc R U P D 1
C128 C 0.6610(7) 0.9650(8) 0.0561(10) 0.135(4) Uani 0.565(11) 1 d D . P D 1
H12Q H 0.653827 0.990287 0.086111 0.162 Uiso 0.565(11) 1 calc R U P D 1
H12R H 0.658893 0.995518 0.012234 0.162 Uiso 0.565(11) 1 calc R U P D 1
C1E C 0.7013(11) 0.9707(9) 0.0729(9) 0.135(4) Uani 0.435(11) 1 d D . P D 2
H1EA H 0.663380 0.996103 0.092086 0.162 Uiso 0.435(11) 1 calc R U P D 2
H1EB H 0.735069 1.000638 0.044316 0.162 Uiso 0.435(11) 1 calc R U P D 2
C1F C 0.6752(9) 0.9367(13) 0.0377(10) 0.135(4) Uani 0.435(11) 1 d D . P D 2
H1FA H 0.669967 0.965579 -0.006233 0.162 Uiso 0.435(11) 1 calc R U P D 2
H1FB H 0.706099 0.897541 0.035226 0.162 Uiso 0.435(11) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.150(4) . ?
Zn1 O2 2.168(5) . ?
Zn1 N1 2.165(4) . ?
Zn1 N2 2.096(4) . ?
Zn1 N7 2.178(4) . ?
Zn1 N8 2.090(4) . ?
O1 H1A 0.9110 . ?
O1 H1B 0.9091 . ?
O2 C161 1.398(17) . ?
N1 C1 1.362(5) . ?
N1 C5 1.321(6) . ?
N2 C33 1.368(6) . ?
N2 C37 1.334(5) . ?
N3 H3 0.8800 . ?
N3 C38 1.317(6) . ?
N3 C40 1.390(6) . ?
N4 H4 0.8800 . ?
N4 C38 1.347(6) . ?
N4 C39 1.385(6) . ?
N5 H5 0.8800 . ?
N5 C6 1.356(6) . ?
N5 C7 1.388(6) . ?
N6 C6 1.320(6) . ?
N6 C8 1.389(6) . ?
N7 C65 1.366(6) . ?
N7 C69 1.330(6) . ?
N8 C129 1.347(6) . ?
N8 C133 1.344(6) . ?
N9 H9 0.8800 . ?
N9 C134 1.379(6) . ?
N9 C135 1.363(6) . ?
N10 H10 0.8800 . ?
N10 C134 1.315(6) . ?
N10 C136 1.376(6) . ?
N11 C70 1.331(6) . ?
N11 C76 1.381(6) . ?
N12 H12 0.8800 . ?
N12 C70 1.348(6) . ?
N12 C71 1.381(6) . ?
N13 C161 1.41(2) . ?
N13 C162 1.75(2) . ?
N13 C163 1.75(2) . ?
C1 C2 1.378(6) . ?
C1 C33 1.469(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.363(7) . ?
C4 C5 1.400(7) . ?
C4 C6 1.496(7) . ?
C5 H5A 0.9500 . ?
C7 C8 1.405(7) . ?
C7 C12 1.410(7) . ?
C8 C9 1.439(8) . ?
C9 C10 1.403(8) . ?
C9 C23 1.450(8) . ?
C10 H10A 0.9500 . ?
C10 C11 1.400(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(8) . ?
C12 C13 1.487(8) . ?
C13 C14 1.375(9) . ?
C13 C18 1.361(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(12) . ?
C16 C17 1.306(11) . ?
C16 C19 1.563(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(11) . ?
C19 C21 1.445(13) . ?
C19 C22 1.705(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.380(8) . ?
C23 C28 1.391(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(9) . ?
C26 C27 1.379(9) . ?
C26 C29 1.502(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.520(9) . ?
C29 C31 1.505(11) . ?
C29 C32 1.543(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.377(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(6) . ?
C36 C37 1.366(6) . ?
C36 C38 1.468(6) . ?
C37 H37 0.9500 . ?
C39 C40 1.384(6) . ?
C39 C44 1.409(7) . ?
C40 C41 1.415(6) . ?
C41 C42 1.376(7) . ?
C41 C55 1.485(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(7) . ?
C44 C45 1.493(7) . ?
C45 C46 1.367(8) . ?
C45 C50 1.367(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.423(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.346(10) . ?
C48 C49 1.387(10) . ?
C48 C51 1.486(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.539(12) . ?
C51 C53 1.533(12) . ?
C51 C54 1.572(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.405(8) . ?
C55 C60 1.372(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.365(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(10) . ?
C58 C59 1.406(10) . ?
C58 C61 1.535(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.561(14) . ?
C61 C63 1.550(14) . ?
C61 C64 1.543(15) . ?
C61 C62A 1.533(13) . ?
C61 C63A 1.548(14) . ?
C61 C64A 1.529(14) . ?
C65 C66 1.368(7) . ?
C65 C129 1.485(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.364(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.411(7) . ?
C68 C69 1.376(7) . ?
C68 C70 1.472(7) . ?
C69 H69 0.9500 . ?
C71 C72 1.395(6) . ?
C71 C76 1.413(6) . ?
C72 C73 1.381(7) . ?
C72 C87 1.489(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.400(7) . ?
C75 C76 1.399(6) . ?
C75 C77 1.487(7) . ?
C77 C78 1.375(8) . ?
C77 C82 1.378(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.382(10) . ?
C80 C81 1.388(10) . ?
C80 C83 1.491(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.384(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.504(15) . ?
C83 C85 1.493(15) . ?
C83 C86 1.568(16) . ?
C84 H84A 0.9863 . ?
C84 H84B 0.9863 . ?
C84 H84C 0.9864 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9801 . ?
C86 H86B 0.9801 . ?
C86 H86C 0.9801 . ?
C87 C88 1.390(7) . ?
C87 C92 1.391(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.364(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.361(8) . ?
C90 C91 1.415(8) . ?
C90 C93 1.515(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.362(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.589(14) . ?
C93 C95 1.381(13) . ?
C93 C96 1.500(14) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C129 C130 1.354(7) . ?
C130 H130 0.9500 . ?
C130 C131 1.382(8) . ?
C131 H131 0.9500 . ?
C131 C132 1.375(7) . ?
C132 C133 1.393(7) . ?
C132 C134 1.458(7) . ?
C133 H133 0.9500 . ?
C135 C136 1.411(6) . ?
C135 C140 1.395(7) . ?
C136 C137 1.413(7) . ?
C137 C138 1.374(8) . ?
C137 C151 1.492(7) . ?
C138 H138 0.9500 . ?
C138 C139 1.385(7) . ?
C139 H139 0.9500 . ?
C139 C140 1.398(8) . ?
C140 C141 1.485(7) . ?
C141 C142 1.357(9) . ?
C141 C146 1.371(9) . ?
C141 C1B 1.433(15) . ?
C141 C1C 1.298(15) . ?
C144 C147 1.540(8) . ?
C144 C143 1.385(10) . ?
C144 C145 1.356(10) . ?
C144 C1A 1.390(16) . ?
C144 C1D 1.345(16) . ?
C147 C148 1.486(11) . ?
C147 C149 1.530(11) . ?
C147 C150 1.524(11) . ?
C148 H14A 0.9800 . ?
C148 H14B 0.9800 . ?
C148 H14C 0.9800 . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
C149 H14F 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C152 1.363(8) . ?
C151 C156 1.391(8) . ?
C152 H152 0.9500 . ?
C152 C153 1.394(8) . ?
C153 H153 0.9500 . ?
C153 C154 1.352(8) . ?
C154 C155 1.399(8) . ?
C154 C157 1.527(7) . ?
C155 H155 0.9500 . ?
C155 C156 1.400(7) . ?
C156 H156 0.9500 . ?
C157 C158 1.556(8) . ?
C157 C159 1.523(8) . ?
C157 C160 1.520(8) . ?
C158 H15D 0.9800 . ?
C158 H15E 0.9800 . ?
C158 H15F 0.9800 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H161 0.9500 . ?
C162 H16D 1.2534 . ?
C162 H16E 1.2509 . ?
C162 H16F 1.2253 . ?
C163 H16G 1.1939 . ?
C163 H16H 1.1951 . ?
C163 H16I 1.1910 . ?
C62 H62A 0.9846 . ?
C62 H62B 0.9847 . ?
C62 H62C 0.9846 . ?
C63 H63A 0.9801 . ?
C63 H63B 0.9801 . ?
C63 H63C 0.9801 . ?
C64 H64A 0.9868 . ?
C64 H64B 0.9867 . ?
C64 H64C 0.9867 . ?
C142 H142 0.9500 . ?
C142 C143 1.415(10) . ?
C143 H143 0.9500 . ?
C145 H145 0.9500 . ?
C145 C146 1.372(10) . ?
C146 H146 0.9500 . ?
C1A H1AA 0.9500 . ?
C1A C1B 1.378(16) . ?
C1B H1BA 0.9500 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.390(16) . ?
C1D H1D 0.9500 . ?
C62A H62D 0.9805 . ?
C62A H62E 0.9806 . ?
C62A H62F 0.9805 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9804 . ?
C64A H64E 0.9804 . ?
C64A H64F 0.9804 . ?
O3 C101 1.400(11) . ?
O3 C102 1.395(3) . ?
O4 C103 1.463(9) . ?
O4 C104 1.395(3) . ?
O5 C105 1.411(7) . ?
O5 C106 1.395(3) . ?
O6 C107 1.417(7) . ?
O6 C108 1.395(3) . ?
O7 C109 1.453(8) . ?
O7 C110 1.395(3) . ?
O8 C111 1.361(8) . ?
O8 C112 1.395(3) . ?
O9 C97 1.374(13) . ?
O9 C98 1.395(3) . ?
O9 C98A 1.395(3) . ?
O10 C99 1.371(14) . ?
O10 C100 1.395(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C112 1.502(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 H99C 0.9900 . ?
C99 H99D 0.9900 . ?
C99 C98 1.67(2) . ?
C99 C98A 1.498(9) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 C101 1.491(8) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 C103 1.502(7) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 C105 1.488(6) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C106 C107 1.490(7) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C108 C109 1.493(7) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 H11O 0.9900 . ?
C110 H11P 0.9900 . ?
C110 C111 1.504(7) . ?
C111 H11Q 0.9900 . ?
C111 H11R 0.9900 . ?
C112 H11S 0.9900 . ?
C112 H11T 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
O11 C116 1.413(8) . ?
O11 C117 1.442(8) . ?
O12 C118 1.418(7) . ?
O12 C119 1.410(7) . ?
O13 C120 1.381(7) . ?
O13 C121 1.444(8) . ?
O14 C122 1.417(9) . ?
O14 C123 1.453(11) . ?
O15 C124 1.386(10) . ?
O15 C125 1.418(11) . ?
O16 C126 1.472(11) . ?
O16 C127 1.460(14) . ?
O16 C1E 1.534(14) . ?
O17 C113 1.422(10) . ?
O17 C128 1.410(13) . ?
O17 C1F 1.392(14) . ?
O18 C114 1.422(9) . ?
O18 C115 1.426(8) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.480(10) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C115 C116 1.471(9) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C117 C118 1.483(9) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C119 C120 1.496(8) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.467(8) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.454(12) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C126 1.480(10) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C127 C128 1.489(13) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.463(14) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 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
O1 Zn1 O2 84.35(19) . . ?
O1 Zn1 N1 165.97(16) . . ?
O1 Zn1 N7 87.00(17) . . ?
O2 Zn1 N7 165.64(16) . . ?
N1 Zn1 O2 86.32(17) . . ?
N1 Zn1 N7 104.12(15) . . ?
N2 Zn1 O1 90.98(15) . . ?
N2 Zn1 O2 88.17(15) . . ?
N2 Zn1 N1 78.25(13) . . ?
N2 Zn1 N7 103.45(15) . . ?
N8 Zn1 O1 89.65(16) . . ?
N8 Zn1 O2 89.95(16) . . ?
N8 Zn1 N1 100.81(14) . . ?
N8 Zn1 N2 177.95(15) . . ?
N8 Zn1 N7 78.53(15) . . ?
Zn1 O1 H1A 127.8 . . ?
Zn1 O1 H1B 128.0 . . ?
H1A O1 H1B 104.2 . . ?
C161 O2 Zn1 119.9(8) . . ?
C1 N1 Zn1 112.4(3) . . ?
C5 N1 Zn1 128.5(3) . . ?
C5 N1 C1 119.0(4) . . ?
C33 N2 Zn1 114.4(3) . . ?
C37 N2 Zn1 126.5(3) . . ?
C37 N2 C33 118.1(4) . . ?
C38 N3 H3 127.4 . . ?
C38 N3 C40 105.1(4) . . ?
C40 N3 H3 127.4 . . ?
C38 N4 H4 127.3 . . ?
C38 N4 C39 105.5(4) . . ?
C39 N4 H4 127.3 . . ?
C6 N5 H5 126.9 . . ?
C6 N5 C7 106.3(4) . . ?
C7 N5 H5 126.9 . . ?
C6 N6 C8 104.0(4) . . ?
C65 N7 Zn1 110.6(3) . . ?
C69 N7 Zn1 130.2(3) . . ?
C69 N7 C65 118.5(4) . . ?
C129 N8 Zn1 114.2(3) . . ?
C133 N8 Zn1 125.9(3) . . ?
C133 N8 C129 117.1(4) . . ?
C134 N9 H9 126.7 . . ?
C135 N9 H9 126.7 . . ?
C135 N9 C134 106.5(4) . . ?
C134 N10 H10 127.3 . . ?
C134 N10 C136 105.3(4) . . ?
C136 N10 H10 127.4 . . ?
C70 N11 C76 105.0(4) . . ?
C70 N12 H12 126.1 . . ?
C70 N12 C71 107.8(4) . . ?
C71 N12 H12 126.1 . . ?
C161 N13 C162 109.1(17) . . ?
C161 N13 C163 103.0(17) . . ?
C162 N13 C163 107(2) . . ?
N1 C1 C2 120.9(4) . . ?
N1 C1 C33 117.0(4) . . ?
C2 C1 C33 122.1(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C6 118.0(4) . . ?
C5 C4 C6 123.3(4) . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 118.9 . . ?
N5 C6 C4 125.8(4) . . ?
N6 C6 N5 114.3(4) . . ?
N6 C6 C4 119.9(4) . . ?
N5 C7 C8 105.2(4) . . ?
N5 C7 C12 131.5(5) . . ?
C8 C7 C12 123.3(5) . . ?
N6 C8 C7 110.2(5) . . ?
N6 C8 C9 127.9(5) . . ?
C7 C8 C9 121.8(5) . . ?
C8 C9 C23 123.5(5) . . ?
C10 C9 C8 113.1(6) . . ?
C10 C9 C23 123.2(5) . . ?
C9 C10 H10A 118.2 . . ?
C11 C10 C9 123.7(6) . . ?
C11 C10 H10A 118.1 . . ?
C10 C11 H11 118.2 . . ?
C12 C11 C10 123.7(5) . . ?
C12 C11 H11 118.1 . . ?
C7 C12 C13 124.5(5) . . ?
C11 C12 C7 114.3(5) . . ?
C11 C12 C13 121.2(5) . . ?
C14 C13 C12 121.5(6) . . ?
C18 C13 C12 119.9(6) . . ?
C18 C13 C14 118.6(7) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(8) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(8) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C19 119.5(10) . . ?
C17 C16 C15 120.3(8) . . ?
C17 C16 C19 119.9(10) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(8) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 120.8(7) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.6 . . ?
C16 C19 C22 105.4(10) . . ?
C20 C19 C16 113.9(8) . . ?
C20 C19 C21 115.5(9) . . ?
C20 C19 C22 101.3(9) . . ?
C21 C19 C16 117.2(10) . . ?
C21 C19 C22 100.4(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.4 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C9 121.8(6) . . ?
C24 C23 C28 115.7(6) . . ?
C28 C23 C9 122.5(5) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.7(6) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C29 119.2(6) . . ?
C27 C26 C25 116.3(6) . . ?
C27 C26 C29 124.5(7) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.9(7) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 122.1(6) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C26 C29 C30 111.1(6) . . ?
C26 C29 C31 109.0(7) . . ?
C26 C29 C32 111.8(6) . . ?
C30 C29 C32 107.0(6) . . ?
C31 C29 C30 109.2(7) . . ?
C31 C29 C32 108.7(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.4 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C1 115.9(4) . . ?
N2 C33 C34 120.3(4) . . ?
C34 C33 C1 123.8(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C38 121.7(4) . . ?
C37 C36 C35 116.3(4) . . ?
C37 C36 C38 122.0(4) . . ?
N2 C37 C36 125.1(4) . . ?
N2 C37 H37 117.5 . . ?
C36 C37 H37 117.4 . . ?
N3 C38 N4 113.8(4) . . ?
N3 C38 C36 123.4(4) . . ?
N4 C38 C36 122.6(4) . . ?
N4 C39 C44 130.6(4) . . ?
C40 C39 N4 107.0(4) . . ?
C40 C39 C44 122.3(4) . . ?
N3 C40 C41 129.7(4) . . ?
C39 C40 N3 108.5(4) . . ?
C39 C40 C41 121.7(4) . . ?
C40 C41 C55 122.3(4) . . ?
C42 C41 C40 115.7(4) . . ?
C42 C41 C55 122.0(4) . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 121.9(5) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 118.3 . . ?
C44 C43 C42 123.3(5) . . ?
C44 C43 H43 118.3 . . ?
C39 C44 C45 122.5(5) . . ?
C43 C44 C39 114.8(5) . . ?
C43 C44 C45 122.7(5) . . ?
C46 C45 C44 121.3(5) . . ?
C50 C45 C44 120.9(5) . . ?
C50 C45 C46 117.7(5) . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.0(7) . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 116.0(6) . . ?
C47 C48 C51 123.4(8) . . ?
C49 C48 C51 120.5(7) . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(7) . . ?
C50 C49 H49 119.1 . . ?
C45 C50 C49 121.7(6) . . ?
C45 C50 H50 119.1 . . ?
C49 C50 H50 119.2 . . ?
C48 C51 C52 111.9(7) . . ?
C48 C51 C53 108.1(7) . . ?
C48 C51 C54 111.7(7) . . ?
C52 C51 C54 106.9(8) . . ?
C53 C51 C52 110.6(8) . . ?
C53 C51 C54 107.6(8) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.6 . . ?
C51 C52 H52C 109.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.4 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.4 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C41 120.3(5) . . ?
C60 C55 C41 123.1(5) . . ?
C60 C55 C56 116.6(5) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.8(7) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(6) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C59 118.1(6) . . ?
C57 C58 C61 121.7(8) . . ?
C59 C58 C61 120.3(8) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(7) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 121.6(6) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C58 C61 C62 112.9(12) . . ?
C58 C61 C63 108.8(10) . . ?
C58 C61 C64 107.7(10) . . ?
C58 C61 C63A 105.9(10) . . ?
C63 C61 C62 108.9(10) . . ?
C64 C61 C62 109.2(10) . . ?
C64 C61 C63 109.3(11) . . ?
C62A C61 C58 107.3(9) . . ?
C62A C61 C63A 101.2(13) . . ?
C64A C61 C58 115.1(8) . . ?
C64A C61 C62A 127.9(14) . . ?
C64A C61 C63A 95.1(13) . . ?
N7 C65 C66 120.7(5) . . ?
N7 C65 C129 117.6(4) . . ?
C66 C65 C129 121.7(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(5) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(5) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C70 115.6(4) . . ?
C69 C68 C67 116.4(5) . . ?
C69 C68 C70 127.7(4) . . ?
N7 C69 C68 124.1(4) . . ?
N7 C69 H69 117.9 . . ?
C68 C69 H69 118.0 . . ?
N11 C70 N12 112.7(4) . . ?
N11 C70 C68 119.8(4) . . ?
N12 C70 C68 127.4(4) . . ?
N12 C71 C72 132.7(4) . . ?
N12 C71 C76 104.6(4) . . ?
C72 C71 C76 122.6(4) . . ?
C71 C72 C87 122.7(4) . . ?
C73 C72 C71 114.6(4) . . ?
C73 C72 C87 122.7(4) . . ?
C72 C73 H73 118.1 . . ?
C74 C73 C72 123.8(5) . . ?
C74 C73 H73 118.1 . . ?
C73 C74 H74 118.8 . . ?
C73 C74 C75 122.5(5) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 C76 114.9(4) . . ?
C74 C75 C77 121.7(4) . . ?
C76 C75 C77 123.3(4) . . ?
N11 C76 C71 109.9(4) . . ?
N11 C76 C75 128.5(4) . . ?
C75 C76 C71 121.6(4) . . ?
C78 C77 C75 122.3(5) . . ?
C78 C77 C82 116.5(5) . . ?
C82 C77 C75 121.2(5) . . ?
C77 C78 H78 119.3 . . ?
C77 C78 C79 121.5(6) . . ?
C79 C78 H78 119.3 . . ?
C78 C79 H79 118.8 . . ?
C80 C79 C78 122.4(6) . . ?
C80 C79 H79 118.8 . . ?
C79 C80 C81 115.7(6) . . ?
C79 C80 C83 122.6(7) . . ?
C81 C80 C83 121.7(8) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 C80 121.8(7) . . ?
C82 C81 H81 119.1 . . ?
C77 C82 C81 122.1(6) . . ?
C77 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C80 C83 C84 113.2(9) . . ?
C80 C83 C85 111.1(7) . . ?
C80 C83 C86 110.3(7) . . ?
C84 C83 C86 105.4(9) . . ?
C85 C83 C84 112.5(8) . . ?
C85 C83 C86 103.9(11) . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.1 . . ?
C83 C84 H84C 110.2 . . ?
H84A C84 H84B 108.8 . . ?
H84A C84 H84C 108.8 . . ?
H84B C84 H84C 108.8 . . ?
C83 C85 H85A 109.4 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.4 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C72 121.1(4) . . ?
C88 C87 C92 116.6(4) . . ?
C92 C87 C72 122.2(4) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 C87 121.7(5) . . ?
C89 C88 H88 119.2 . . ?
C88 C89 H89 118.8 . . ?
C90 C89 C88 122.4(5) . . ?
C90 C89 H89 118.8 . . ?
C89 C90 C91 116.6(5) . . ?
C89 C90 C93 123.6(6) . . ?
C91 C90 C93 119.8(6) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.2(5) . . ?
C92 C91 H91 119.4 . . ?
C87 C92 H92 119.2 . . ?
C91 C92 C87 121.5(5) . . ?
C91 C92 H92 119.2 . . ?
C90 C93 C94 106.5(6) . . ?
C95 C93 C90 113.8(7) . . ?
C95 C93 C94 115.5(10) . . ?
C95 C93 C96 105.6(9) . . ?
C96 C93 C90 114.2(7) . . ?
C96 C93 C94 100.8(8) . . ?
C93 C94 H94A 109.4 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.6 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.4 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.4 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N8 C129 C65 115.3(4) . . ?
N8 C129 C130 122.6(5) . . ?
C130 C129 C65 122.1(5) . . ?
C129 C130 H130 120.1 . . ?
C129 C130 C131 119.8(5) . . ?
C131 C130 H130 120.1 . . ?
C130 C131 H131 120.1 . . ?
C132 C131 C130 119.7(5) . . ?
C132 C131 H131 120.2 . . ?
C131 C132 C133 116.8(5) . . ?
C131 C132 C134 122.9(5) . . ?
C133 C132 C134 120.2(4) . . ?
N8 C133 C132 124.0(4) . . ?
N8 C133 H133 118.0 . . ?
C132 C133 H133 118.0 . . ?
N9 C134 C132 122.5(4) . . ?
N10 C134 N9 112.8(5) . . ?
N10 C134 C132 124.8(5) . . ?
N9 C135 C136 105.8(4) . . ?
N9 C135 C140 130.9(5) . . ?
C140 C135 C136 123.3(5) . . ?
N10 C136 C135 109.6(4) . . ?
N10 C136 C137 129.8(4) . . ?
C135 C136 C137 120.4(5) . . ?
C136 C137 C151 122.3(5) . . ?
C138 C137 C136 115.5(5) . . ?
C138 C137 C151 122.2(5) . . ?
C137 C138 H138 118.0 . . ?
C137 C138 C139 124.0(5) . . ?
C139 C138 H138 118.0 . . ?
C138 C139 H139 119.1 . . ?
C138 C139 C140 121.9(5) . . ?
C140 C139 H139 119.1 . . ?
C135 C140 C139 114.9(5) . . ?
C135 C140 C141 123.1(5) . . ?
C139 C140 C141 122.0(5) . . ?
C142 C141 C140 121.4(5) . . ?
C142 C141 C146 117.5(6) . . ?
C146 C141 C140 121.0(6) . . ?
C1B C141 C140 121.1(8) . . ?
C1C C141 C140 125.0(9) . . ?
C1C C141 C1B 113.5(11) . . ?
C143 C144 C147 121.7(6) . . ?
C145 C144 C147 122.9(6) . . ?
C145 C144 C143 115.2(6) . . ?
C1A C144 C147 120.9(8) . . ?
C1D C144 C147 121.2(9) . . ?
C1D C144 C1A 117.3(10) . . ?
C148 C147 C144 110.1(6) . . ?
C148 C147 C149 112.2(8) . . ?
C148 C147 C150 109.6(7) . . ?
C149 C147 C144 109.5(6) . . ?
C150 C147 C144 108.0(6) . . ?
C150 C147 C149 107.3(8) . . ?
C147 C148 H14A 109.5 . . ?
C147 C148 H14B 109.5 . . ?
C147 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C147 C149 H14D 109.4 . . ?
C147 C149 H14E 109.5 . . ?
C147 C149 H14F 109.5 . . ?
H14D C149 H14E 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C147 C150 H15A 109.5 . . ?
C147 C150 H15B 109.5 . . ?
C147 C150 H15C 109.4 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 C137 121.1(5) . . ?
C152 C151 C156 116.3(5) . . ?
C156 C151 C137 122.6(5) . . ?
C151 C152 H152 119.0 . . ?
C151 C152 C153 121.9(6) . . ?
C153 C152 H152 119.0 . . ?
C152 C153 H153 118.7 . . ?
C154 C153 C152 122.6(6) . . ?
C154 C153 H153 118.7 . . ?
C153 C154 C155 116.4(5) . . ?
C153 C154 C157 120.9(5) . . ?
C155 C154 C157 122.7(5) . . ?
C154 C155 H155 119.7 . . ?
C156 C155 C154 120.7(6) . . ?
C156 C155 H155 119.7 . . ?
C151 C156 C155 121.7(5) . . ?
C151 C156 H156 119.2 . . ?
C155 C156 H156 119.1 . . ?
C154 C157 C158 108.8(5) . . ?
C159 C157 C154 108.8(5) . . ?
C159 C157 C158 109.6(5) . . ?
C160 C157 C154 111.4(5) . . ?
C160 C157 C158 108.1(5) . . ?
C160 C157 C159 110.1(5) . . ?
C157 C158 H15D 109.4 . . ?
C157 C158 H15E 109.5 . . ?
C157 C158 H15F 109.5 . . ?
H15D C158 H15E 109.5 . . ?
H15D C158 H15F 109.5 . . ?
H15E C158 H15F 109.5 . . ?
C157 C159 H15G 109.5 . . ?
C157 C159 H15H 109.5 . . ?
C157 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O2 C161 H161 125.0 . . ?
N13 C161 O2 109.8(15) . . ?
N13 C161 H161 125.2 . . ?
N13 C162 H16D 132.4 . . ?
N13 C162 H16E 132.2 . . ?
N13 C162 H16F 130.5 . . ?
H16D C162 H16E 79.9 . . ?
H16D C162 H16F 80.5 . . ?
H16E C162 H16F 81.2 . . ?
N13 C163 H16G 127.4 . . ?
N13 C163 H16H 127.5 . . ?
N13 C163 H16I 127.1 . . ?
H16G C163 H16H 87.0 . . ?
H16G C163 H16I 87.1 . . ?
H16H C163 H16I 87.1 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 110.0 . . ?
C61 C62 H62C 109.9 . . ?
H62A C62 H62B 109.0 . . ?
H62A C62 H62C 109.0 . . ?
H62B C62 H62C 109.0 . . ?
C61 C63 H63A 109.3 . . ?
C61 C63 H63B 109.7 . . ?
C61 C63 H63C 109.4 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 110.2 . . ?
C61 C64 H64B 110.1 . . ?
C61 C64 H64C 110.1 . . ?
H64A C64 H64B 108.8 . . ?
H64A C64 H64C 108.8 . . ?
H64B C64 H64C 108.8 . . ?
C141 C142 H142 119.5 . . ?
C141 C142 C143 121.0(7) . . ?
C143 C142 H142 119.5 . . ?
C144 C143 C142 121.2(8) . . ?
C144 C143 H143 119.4 . . ?
C142 C143 H143 119.4 . . ?
C144 C145 H145 117.9 . . ?
C144 C145 C146 124.1(8) . . ?
C146 C145 H145 117.9 . . ?
C141 C146 C145 120.6(8) . . ?
C141 C146 H146 119.7 . . ?
C145 C146 H146 119.7 . . ?
C144 C1A H1AA 119.4 . . ?
C1B C1A C144 121.1(15) . . ?
C1B C1A H1AA 119.5 . . ?
C141 C1B H1BA 119.6 . . ?
C1A C1B C141 120.8(15) . . ?
C1A C1B H1BA 119.6 . . ?
C141 C1C H1C 116.3 . . ?
C141 C1C C1D 127.5(16) . . ?
C1D C1C H1C 116.3 . . ?
C144 C1D C1C 118.8(15) . . ?
C144 C1D H1D 120.6 . . ?
C1C C1D H1D 120.6 . . ?
C61 C62A H62D 109.3 . . ?
C61 C62A H62E 109.7 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62E 109.4 . . ?
H62D C62A H62F 109.4 . . ?
H62E C62A H62F 109.4 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
C61 C63A H63F 109.3 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C64A H64D 109.7 . . ?
C61 C64A H64E 109.4 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64E 109.4 . . ?
H64D C64A H64F 109.4 . . ?
H64E C64A H64F 109.4 . . ?
C102 O3 C101 125.5(10) . . ?
C104 O4 C103 107.7(6) . . ?
C106 O5 C105 112.4(6) . . ?
C108 O6 C107 112.5(5) . . ?
C110 O7 C109 109.9(6) . . ?
C111 O8 C112 117.3(10) . . ?
C97 O9 C98 112.2(13) . . ?
C97 O9 C98A 119.4(10) . . ?
C99 O10 C100 105.3(12) . . ?
O9 C97 H97A 112.3 . . ?
O9 C97 H97B 112.3 . . ?
O9 C97 C112 97.3(11) . . ?
H97A C97 H97B 109.9 . . ?
C112 C97 H97A 112.3 . . ?
C112 C97 H97B 112.3 . . ?
O10 C99 H99A 111.3 . . ?
O10 C99 H99B 111.3 . . ?
O10 C99 H99C 111.8 . . ?
O10 C99 H99D 111.8 . . ?
O10 C99 C98 102.3(14) . . ?
O10 C99 C98A 99.8(13) . . ?
H99A C99 H99B 109.2 . . ?
H99C C99 H99D 109.5 . . ?
C98 C99 H99A 111.3 . . ?
C98 C99 H99B 111.4 . . ?
C98A C99 H99C 111.8 . . ?
C98A C99 H99D 111.8 . . ?
O10 C100 H10B 109.2 . . ?
O10 C100 H10C 109.2 . . ?
O10 C100 C101 112.1(12) . . ?
H10B C100 H10C 107.9 . . ?
C101 C100 H10B 109.2 . . ?
C101 C100 H10C 109.2 . . ?
O3 C101 C100 111.5(11) . . ?
O3 C101 H10D 109.3 . . ?
O3 C101 H10E 109.3 . . ?
C100 C101 H10D 109.3 . . ?
C100 C101 H10E 109.4 . . ?
H10D C101 H10E 108.0 . . ?
O3 C102 H10F 108.9 . . ?
O3 C102 H10G 108.8 . . ?
O3 C102 C103 113.4(9) . . ?
H10F C102 H10G 107.7 . . ?
C103 C102 H10F 109.0 . . ?
C103 C102 H10G 108.8 . . ?
O4 C103 C102 109.6(8) . . ?
O4 C103 H10H 109.7 . . ?
O4 C103 H10I 109.7 . . ?
C102 C103 H10H 109.8 . . ?
C102 C103 H10I 109.7 . . ?
H10H C103 H10I 108.2 . . ?
O4 C104 H10J 108.8 . . ?
O4 C104 H10K 108.8 . . ?
O4 C104 C105 113.8(6) . . ?
H10J C104 H10K 107.7 . . ?
C105 C104 H10J 108.8 . . ?
C105 C104 H10K 108.8 . . ?
O5 C105 C104 114.3(6) . . ?
O5 C105 H10L 108.7 . . ?
O5 C105 H10M 108.7 . . ?
C104 C105 H10L 108.7 . . ?
C104 C105 H10M 108.7 . . ?
H10L C105 H10M 107.6 . . ?
O5 C106 H10N 109.5 . . ?
O5 C106 H10O 109.5 . . ?
O5 C106 C107 110.8(6) . . ?
H10N C106 H10O 108.1 . . ?
C107 C106 H10N 109.5 . . ?
C107 C106 H10O 109.5 . . ?
O6 C107 C106 108.4(6) . . ?
O6 C107 H10P 110.0 . . ?
O6 C107 H10Q 110.0 . . ?
C106 C107 H10P 110.0 . . ?
C106 C107 H10Q 110.0 . . ?
H10P C107 H10Q 108.4 . . ?
O6 C108 H10R 109.9 . . ?
O6 C108 H10S 109.9 . . ?
O6 C108 C109 108.8(5) . . ?
H10R C108 H10S 108.3 . . ?
C109 C108 H10R 109.9 . . ?
C109 C108 H10S 109.9 . . ?
O7 C109 C108 107.2(5) . . ?
O7 C109 H10T 110.3 . . ?
O7 C109 H10U 110.3 . . ?
C108 C109 H10T 110.3 . . ?
C108 C109 H10U 110.3 . . ?
H10T C109 H10U 108.5 . . ?
O7 C110 H11O 110.6 . . ?
O7 C110 H11P 110.6 . . ?
O7 C110 C111 105.6(7) . . ?
H11O C110 H11P 108.7 . . ?
C111 C110 H11O 110.6 . . ?
C111 C110 H11P 110.6 . . ?
O8 C111 C110 114.1(8) . . ?
O8 C111 H11Q 108.8 . . ?
O8 C111 H11R 108.7 . . ?
C110 C111 H11Q 108.7 . . ?
C110 C111 H11R 108.7 . . ?
H11Q C111 H11R 107.6 . . ?
O8 C112 C97 102.4(9) . . ?
O8 C112 H11S 111.3 . . ?
O8 C112 H11T 111.3 . . ?
C97 C112 H11S 111.3 . . ?
C97 C112 H11T 111.3 . . ?
H11S C112 H11T 109.2 . . ?
O9 C98 C99 100.8(13) . . ?
O9 C98 H98A 111.6 . . ?
O9 C98 H98B 111.6 . . ?
C99 C98 H98A 111.6 . . ?
C99 C98 H98B 111.6 . . ?
H98A C98 H98B 109.4 . . ?
O9 C98A C99 109.6(16) . . ?
O9 C98A H98C 109.8 . . ?
O9 C98A H98D 109.8 . . ?
C99 C98A H98C 109.8 . . ?
C99 C98A H98D 109.7 . . ?
H98C C98A H98D 108.2 . . ?
C116 O11 C117 112.6(6) . . ?
C119 O12 C118 108.8(5) . . ?
C120 O13 C121 112.5(6) . . ?
C122 O14 C123 111.7(9) . . ?
C124 O15 C125 113.8(10) . . ?
C126 O16 C1E 101.6(9) . . ?
C127 O16 C126 129.3(11) . . ?
C128 O17 C113 103.7(9) . . ?
C1F O17 C113 128.3(14) . . ?
C114 O18 C115 108.4(7) . . ?
O17 C113 H11A 110.6 . . ?
O17 C113 H11B 110.7 . . ?
O17 C113 C114 105.4(9) . . ?
H11A C113 H11B 108.8 . . ?
C114 C113 H11A 110.7 . . ?
C114 C113 H11B 110.7 . . ?
O18 C114 C113 109.0(8) . . ?
O18 C114 H11C 109.9 . . ?
O18 C114 H11D 109.9 . . ?
C113 C114 H11C 109.9 . . ?
C113 C114 H11D 109.8 . . ?
H11C C114 H11D 108.3 . . ?
O18 C115 H11E 110.1 . . ?
O18 C115 H11F 110.2 . . ?
O18 C115 C116 108.0(8) . . ?
H11E C115 H11F 108.5 . . ?
C116 C115 H11E 110.1 . . ?
C116 C115 H11F 110.1 . . ?
O11 C116 C115 107.0(7) . . ?
O11 C116 H11G 110.3 . . ?
O11 C116 H11H 110.3 . . ?
C115 C116 H11G 110.2 . . ?
C115 C116 H11H 110.4 . . ?
H11G C116 H11H 108.6 . . ?
O11 C117 H11I 109.4 . . ?
O11 C117 H11J 109.4 . . ?
O11 C117 C118 111.0(6) . . ?
H11I C117 H11J 108.0 . . ?
C118 C117 H11I 109.4 . . ?
C118 C117 H11J 109.4 . . ?
O12 C118 C117 107.7(6) . . ?
O12 C118 H11K 110.2 . . ?
O12 C118 H11L 110.2 . . ?
C117 C118 H11K 110.2 . . ?
C117 C118 H11L 110.2 . . ?
H11K C118 H11L 108.5 . . ?
O12 C119 H11M 110.0 . . ?
O12 C119 H11N 110.0 . . ?
O12 C119 C120 108.3(6) . . ?
H11M C119 H11N 108.4 . . ?
C120 C119 H11M 110.0 . . ?
C120 C119 H11N 110.1 . . ?
O13 C120 C119 110.1(7) . . ?
O13 C120 H12A 109.6 . . ?
O13 C120 H12B 109.6 . . ?
C119 C120 H12A 109.6 . . ?
C119 C120 H12B 109.7 . . ?
H12A C120 H12B 108.1 . . ?
O13 C121 H12C 109.6 . . ?
O13 C121 H12D 109.5 . . ?
O13 C121 C122 110.4(7) . . ?
H12C C121 H12D 108.1 . . ?
C122 C121 H12C 109.6 . . ?
C122 C121 H12D 109.6 . . ?
O14 C122 C121 106.4(7) . . ?
O14 C122 H12E 110.5 . . ?
O14 C122 H12F 110.4 . . ?
C121 C122 H12E 110.5 . . ?
C121 C122 H12F 110.4 . . ?
H12E C122 H12F 108.6 . . ?
O14 C123 H12G 109.9 . . ?
O14 C123 H12H 110.0 . . ?
O14 C123 C124 108.5(12) . . ?
H12G C123 H12H 108.4 . . ?
C124 C123 H12G 110.0 . . ?
C124 C123 H12H 110.0 . . ?
O15 C124 C123 114.2(12) . . ?
O15 C124 H12I 108.7 . . ?
O15 C124 H12J 108.7 . . ?
C123 C124 H12I 108.7 . . ?
C123 C124 H12J 108.7 . . ?
H12I C124 H12J 107.6 . . ?
O15 C125 H12K 109.8 . . ?
O15 C125 H12L 109.8 . . ?
O15 C125 C126 109.5(11) . . ?
H12K C125 H12L 108.2 . . ?
C126 C125 H12K 109.8 . . ?
C126 C125 H12L 109.7 . . ?
O16 C126 C125 107.7(10) . . ?
O16 C126 H12M 110.2 . . ?
O16 C126 H12N 110.2 . . ?
C125 C126 H12M 110.2 . . ?
C125 C126 H12N 110.2 . . ?
H12M C126 H12N 108.5 . . ?
O16 C127 H12O 112.0 . . ?
O16 C127 H12P 112.0 . . ?
O16 C127 C128 98.7(13) . . ?
H12O C127 H12P 109.7 . . ?
C128 C127 H12O 112.0 . . ?
C128 C127 H12P 112.1 . . ?
O17 C128 C127 103.9(13) . . ?
O17 C128 H12Q 111.0 . . ?
O17 C128 H12R 111.0 . . ?
C127 C128 H12Q 111.0 . . ?
C127 C128 H12R 111.0 . . ?
H12Q C128 H12R 109.0 . . ?
O16 C1E H1EA 110.7 . . ?
O16 C1E H1EB 110.8 . . ?
H1EA C1E H1EB 108.8 . . ?
C1F C1E O16 104.9(15) . . ?
C1F C1E H1EA 110.7 . . ?
C1F C1E H1EB 110.8 . . ?
O17 C1F C1E 103.4(15) . . ?
O17 C1F H1FA 111.0 . . ?
O17 C1F H1FB 111.1 . . ?
C1E C1F H1FA 111.0 . . ?
C1E C1F H1FB 111.1 . . ?
H1FA C1F H1FB 109.0 . . ?

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
Zn1 O2 C161 N13 -173.0(12) . . . . ?
Zn1 N1 C1 C2 -176.4(4) . . . . ?
Zn1 N1 C1 C33 4.5(6) . . . . ?
Zn1 N1 C5 C4 177.3(4) . . . . ?
Zn1 N2 C33 C1 -14.7(6) . . . . ?
Zn1 N2 C33 C34 163.8(5) . . . . ?
Zn1 N2 C37 C36 -164.9(4) . . . . ?
Zn1 N7 C65 C66 -177.8(4) . . . . ?
Zn1 N7 C65 C129 4.9(6) . . . . ?
Zn1 N7 C69 C68 173.3(4) . . . . ?
Zn1 N8 C129 C65 -20.4(6) . . . . ?
Zn1 N8 C129 C130 160.4(5) . . . . ?
Zn1 N8 C133 C132 -159.0(4) . . . . ?
N1 C1 C2 C3 -1.1(9) . . . . ?
N1 C1 C33 N2 6.6(7) . . . . ?
N1 C1 C33 C34 -171.9(5) . . . . ?
N2 C33 C34 C35 3.8(9) . . . . ?
N3 C40 C41 C42 177.9(5) . . . . ?
N3 C40 C41 C55 -3.7(9) . . . . ?
N4 C39 C40 N3 1.0(6) . . . . ?
N4 C39 C40 C41 178.1(5) . . . . ?
N4 C39 C44 C43 -177.0(6) . . . . ?
N4 C39 C44 C45 1.3(10) . . . . ?
N5 C7 C8 N6 0.2(7) . . . . ?
N5 C7 C8 C9 179.6(5) . . . . ?
N5 C7 C12 C11 179.2(6) . . . . ?
N5 C7 C12 C13 -0.7(11) . . . . ?
N6 C8 C9 C10 179.1(6) . . . . ?
N6 C8 C9 C23 5.0(10) . . . . ?
N7 C65 C66 C67 5.4(9) . . . . ?
N7 C65 C129 N8 10.0(7) . . . . ?
N7 C65 C129 C130 -170.8(6) . . . . ?
N8 C129 C130 C131 0.9(10) . . . . ?
N9 C135 C136 N10 -0.2(6) . . . . ?
N9 C135 C136 C137 175.7(5) . . . . ?
N9 C135 C140 C139 -177.9(6) . . . . ?
N9 C135 C140 C141 2.7(10) . . . . ?
N10 C136 C137 C138 178.3(6) . . . . ?
N10 C136 C137 C151 0.1(10) . . . . ?
N12 C71 C72 C73 177.8(5) . . . . ?
N12 C71 C72 C87 -0.9(8) . . . . ?
N12 C71 C76 N11 0.7(5) . . . . ?
N12 C71 C76 C75 -177.2(4) . . . . ?
C1 N1 C5 C4 2.1(8) . . . . ?
C1 C2 C3 C4 1.0(9) . . . . ?
C1 C33 C34 C35 -177.7(6) . . . . ?
C2 C1 C33 N2 -172.5(5) . . . . ?
C2 C1 C33 C34 9.0(9) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C2 C3 C4 C6 179.3(5) . . . . ?
C3 C4 C5 N1 -2.2(8) . . . . ?
C3 C4 C6 N5 161.6(6) . . . . ?
C3 C4 C6 N6 -16.0(8) . . . . ?
C5 N1 C1 C2 -0.5(8) . . . . ?
C5 N1 C1 C33 -179.5(5) . . . . ?
C5 C4 C6 N5 -19.7(9) . . . . ?
C5 C4 C6 N6 162.7(5) . . . . ?
C6 N5 C7 C8 0.3(6) . . . . ?
C6 N5 C7 C12 177.0(6) . . . . ?
C6 N6 C8 C7 -0.6(7) . . . . ?
C6 N6 C8 C9 -179.9(6) . . . . ?
C6 C4 C5 N1 179.1(5) . . . . ?
C7 N5 C6 N6 -0.7(7) . . . . ?
C7 N5 C6 C4 -178.4(5) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C7 C8 C9 C23 -174.2(6) . . . . ?
C7 C12 C13 C14 130.3(7) . . . . ?
C7 C12 C13 C18 -52.2(9) . . . . ?
C8 N6 C6 N5 0.8(7) . . . . ?
C8 N6 C6 C4 178.7(5) . . . . ?
C8 C7 C12 C11 -4.6(9) . . . . ?
C8 C7 C12 C13 175.6(6) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C8 C9 C23 C24 151.8(6) . . . . ?
C8 C9 C23 C28 -25.2(9) . . . . ?
C9 C10 C11 C12 -2.8(11) . . . . ?
C9 C23 C24 C25 -172.0(6) . . . . ?
C9 C23 C28 C27 173.6(6) . . . . ?
C10 C9 C23 C24 -21.7(10) . . . . ?
C10 C9 C23 C28 161.3(6) . . . . ?
C10 C11 C12 C7 4.7(10) . . . . ?
C10 C11 C12 C13 -175.4(6) . . . . ?
C11 C12 C13 C14 -49.5(9) . . . . ?
C11 C12 C13 C18 128.0(7) . . . . ?
C12 C7 C8 N6 -176.9(5) . . . . ?
C12 C7 C8 C9 2.5(9) . . . . ?
C12 C13 C14 C15 177.2(6) . . . . ?
C12 C13 C18 C17 -176.0(6) . . . . ?
C13 C14 C15 C16 -2.1(12) . . . . ?
C14 C13 C18 C17 1.6(11) . . . . ?
C14 C15 C16 C17 3.3(14) . . . . ?
C14 C15 C16 C19 177.5(8) . . . . ?
C15 C16 C17 C18 -2.1(14) . . . . ?
C15 C16 C19 C20 -129.4(11) . . . . ?
C15 C16 C19 C21 9.8(15) . . . . ?
C15 C16 C19 C22 120.5(10) . . . . ?
C16 C17 C18 C13 -0.4(13) . . . . ?
C17 C16 C19 C20 44.9(16) . . . . ?
C17 C16 C19 C21 -175.9(9) . . . . ?
C17 C16 C19 C22 -65.3(10) . . . . ?
C18 C13 C14 C15 -0.3(11) . . . . ?
C19 C16 C17 C18 -176.3(9) . . . . ?
C23 C9 C10 C11 174.3(6) . . . . ?
C23 C24 C25 C26 -2.7(11) . . . . ?
C24 C23 C28 C27 -3.5(9) . . . . ?
C24 C25 C26 C27 -1.5(10) . . . . ?
C24 C25 C26 C29 177.9(7) . . . . ?
C25 C26 C27 C28 3.1(10) . . . . ?
C25 C26 C29 C30 60.9(9) . . . . ?
C25 C26 C29 C31 -59.5(9) . . . . ?
C25 C26 C29 C32 -179.7(7) . . . . ?
C26 C27 C28 C23 -0.6(10) . . . . ?
C27 C26 C29 C30 -119.7(8) . . . . ?
C27 C26 C29 C31 119.9(8) . . . . ?
C27 C26 C29 C32 -0.3(10) . . . . ?
C28 C23 C24 C25 5.1(10) . . . . ?
C29 C26 C27 C28 -176.3(6) . . . . ?
C33 N2 C37 C36 3.2(8) . . . . ?
C33 C1 C2 C3 177.9(6) . . . . ?
C33 C34 C35 C36 0.7(10) . . . . ?
C34 C35 C36 C37 -3.1(9) . . . . ?
C34 C35 C36 C38 173.7(6) . . . . ?
C35 C36 C37 N2 1.2(8) . . . . ?
C35 C36 C38 N3 -176.3(5) . . . . ?
C35 C36 C38 N4 -1.0(9) . . . . ?
C37 N2 C33 C1 175.8(5) . . . . ?
C37 N2 C33 C34 -5.7(8) . . . . ?
C37 C36 C38 N3 0.3(8) . . . . ?
C37 C36 C38 N4 175.6(5) . . . . ?
C38 N3 C40 C39 0.3(6) . . . . ?
C38 N3 C40 C41 -176.6(6) . . . . ?
C38 N4 C39 C40 -1.9(6) . . . . ?
C38 N4 C39 C44 179.4(6) . . . . ?
C38 C36 C37 N2 -175.6(5) . . . . ?
C39 N4 C38 N3 2.2(6) . . . . ?
C39 N4 C38 C36 -173.5(5) . . . . ?
C39 C40 C41 C42 1.4(8) . . . . ?
C39 C40 C41 C55 179.9(5) . . . . ?
C39 C44 C45 C46 -39.3(10) . . . . ?
C39 C44 C45 C50 138.1(7) . . . . ?
C40 N3 C38 N4 -1.5(6) . . . . ?
C40 N3 C38 C36 174.1(5) . . . . ?
C40 C39 C44 C43 4.5(9) . . . . ?
C40 C39 C44 C45 -177.2(6) . . . . ?
C40 C41 C42 C43 -1.6(9) . . . . ?
C40 C41 C55 C56 137.3(6) . . . . ?
C40 C41 C55 C60 -41.1(8) . . . . ?
C41 C42 C43 C44 3.5(10) . . . . ?
C41 C55 C56 C57 -178.7(6) . . . . ?
C41 C55 C60 C59 179.9(5) . . . . ?
C42 C41 C55 C56 -44.3(8) . . . . ?
C42 C41 C55 C60 137.3(6) . . . . ?
C42 C43 C44 C39 -4.7(9) . . . . ?
C42 C43 C44 C45 177.0(6) . . . . ?
C43 C44 C45 C46 138.9(7) . . . . ?
C43 C44 C45 C50 -43.7(10) . . . . ?
C44 C39 C40 N3 179.9(5) . . . . ?
C44 C39 C40 C41 -3.0(9) . . . . ?
C44 C45 C46 C47 177.0(7) . . . . ?
C44 C45 C50 C49 -177.1(6) . . . . ?
C45 C46 C47 C48 -1.3(13) . . . . ?
C46 C45 C50 C49 0.4(11) . . . . ?
C46 C47 C48 C49 2.9(13) . . . . ?
C46 C47 C48 C51 -179.1(8) . . . . ?
C47 C48 C49 C50 -3.0(12) . . . . ?
C47 C48 C51 C52 -122.3(10) . . . . ?
C47 C48 C51 C53 115.7(10) . . . . ?
C47 C48 C51 C54 -2.5(13) . . . . ?
C48 C49 C50 C45 1.4(12) . . . . ?
C49 C48 C51 C52 55.6(12) . . . . ?
C49 C48 C51 C53 -66.4(11) . . . . ?
C49 C48 C51 C54 175.4(9) . . . . ?
C50 C45 C46 C47 -0.5(11) . . . . ?
C51 C48 C49 C50 179.0(7) . . . . ?
C55 C41 C42 C43 179.9(5) . . . . ?
C55 C56 C57 C58 0.4(10) . . . . ?
C56 C55 C60 C59 1.4(8) . . . . ?
C56 C57 C58 C59 -1.8(11) . . . . ?
C56 C57 C58 C61 179.3(6) . . . . ?
C57 C58 C59 C60 3.0(10) . . . . ?
C57 C58 C61 C62 20.0(14) . . . . ?
C57 C58 C61 C63 -101.0(13) . . . . ?
C57 C58 C61 C64 140.6(11) . . . . ?
C57 C58 C61 C62A 49.3(16) . . . . ?
C57 C58 C61 C63A -58.3(12) . . . . ?
C57 C58 C61 C64A -161.8(12) . . . . ?
C58 C59 C60 C55 -2.9(10) . . . . ?
C59 C58 C61 C62 -158.9(12) . . . . ?
C59 C58 C61 C63 80.1(13) . . . . ?
C59 C58 C61 C64 -38.3(11) . . . . ?
C59 C58 C61 C62A -129.6(14) . . . . ?
C59 C58 C61 C63A 122.9(11) . . . . ?
C59 C58 C61 C64A 19.3(13) . . . . ?
C60 C55 C56 C57 -0.2(9) . . . . ?
C61 C58 C59 C60 -178.1(6) . . . . ?
C65 N7 C69 C68 3.4(7) . . . . ?
C65 C66 C67 C68 -2.1(9) . . . . ?
C65 C129 C130 C131 -178.3(6) . . . . ?
C66 C65 C129 N8 -167.3(5) . . . . ?
C66 C65 C129 C130 11.9(9) . . . . ?
C66 C67 C68 C69 -0.6(8) . . . . ?
C66 C67 C68 C70 173.2(5) . . . . ?
C67 C68 C69 N7 -0.1(8) . . . . ?
C67 C68 C70 N11 -12.7(7) . . . . ?
C67 C68 C70 N12 169.7(5) . . . . ?
C69 N7 C65 C66 -6.0(7) . . . . ?
C69 N7 C65 C129 176.7(5) . . . . ?
C69 C68 C70 N11 160.3(5) . . . . ?
C69 C68 C70 N12 -17.4(9) . . . . ?
C70 N11 C76 C71 -1.5(5) . . . . ?
C70 N11 C76 C75 176.2(5) . . . . ?
C70 N12 C71 C72 -177.8(5) . . . . ?
C70 N12 C71 C76 0.4(5) . . . . ?
C70 C68 C69 N7 -173.0(5) . . . . ?
C71 N12 C70 N11 -1.4(6) . . . . ?
C71 N12 C70 C68 176.4(5) . . . . ?
C71 C72 C73 C74 -0.8(8) . . . . ?
C71 C72 C87 C88 -54.3(7) . . . . ?
C71 C72 C87 C92 128.7(6) . . . . ?
C72 C71 C76 N11 179.1(4) . . . . ?
C72 C71 C76 C75 1.3(7) . . . . ?
C72 C73 C74 C75 0.6(9) . . . . ?
C72 C87 C88 C89 -179.4(5) . . . . ?
C72 C87 C92 C91 179.9(6) . . . . ?
C73 C72 C87 C88 127.0(6) . . . . ?
C73 C72 C87 C92 -50.0(8) . . . . ?
C73 C74 C75 C76 0.5(8) . . . . ?
C73 C74 C75 C77 -176.8(5) . . . . ?
C74 C75 C76 N11 -178.8(5) . . . . ?
C74 C75 C76 C71 -1.4(7) . . . . ?
C74 C75 C77 C78 -22.5(8) . . . . ?
C74 C75 C77 C82 156.9(6) . . . . ?
C75 C77 C78 C79 178.3(5) . . . . ?
C75 C77 C82 C81 -177.6(7) . . . . ?
C76 N11 C70 N12 1.8(5) . . . . ?
C76 N11 C70 C68 -176.2(4) . . . . ?
C76 C71 C72 C73 -0.1(7) . . . . ?
C76 C71 C72 C87 -178.8(4) . . . . ?
C76 C75 C77 C78 160.4(5) . . . . ?
C76 C75 C77 C82 -20.2(9) . . . . ?
C77 C75 C76 N11 -1.5(8) . . . . ?
C77 C75 C76 C71 175.9(5) . . . . ?
C77 C78 C79 C80 0.5(10) . . . . ?
C78 C77 C82 C81 1.9(11) . . . . ?
C78 C79 C80 C81 -0.4(11) . . . . ?
C78 C79 C80 C83 -179.2(7) . . . . ?
C79 C80 C81 C82 1.1(12) . . . . ?
C79 C80 C83 C84 11.8(12) . . . . ?
C79 C80 C83 C85 -115.8(11) . . . . ?
C79 C80 C83 C86 129.6(10) . . . . ?
C80 C81 C82 C77 -1.9(14) . . . . ?
C81 C80 C83 C84 -166.9(9) . . . . ?
C81 C80 C83 C85 65.4(13) . . . . ?
C81 C80 C83 C86 -49.2(12) . . . . ?
C82 C77 C78 C79 -1.2(9) . . . . ?
C83 C80 C81 C82 179.9(8) . . . . ?
C87 C72 C73 C74 177.9(5) . . . . ?
C87 C88 C89 C90 0.4(10) . . . . ?
C88 C87 C92 C91 2.8(9) . . . . ?
C88 C89 C90 C91 1.0(10) . . . . ?
C88 C89 C90 C93 -178.1(7) . . . . ?
C89 C90 C91 C92 -0.4(10) . . . . ?
C89 C90 C93 C94 104.9(9) . . . . ?
C89 C90 C93 C95 -23.4(13) . . . . ?
C89 C90 C93 C96 -144.7(9) . . . . ?
C90 C91 C92 C87 -1.5(10) . . . . ?
C91 C90 C93 C94 -74.1(10) . . . . ?
C91 C90 C93 C95 157.5(10) . . . . ?
C91 C90 C93 C96 36.2(11) . . . . ?
C92 C87 C88 C89 -2.2(9) . . . . ?
C93 C90 C91 C92 178.7(7) . . . . ?
C129 N8 C133 C132 0.8(8) . . . . ?
C129 C65 C66 C67 -177.3(6) . . . . ?
C129 C130 C131 C132 1.0(11) . . . . ?
C130 C131 C132 C133 -1.8(10) . . . . ?
C130 C131 C132 C134 174.6(6) . . . . ?
C131 C132 C133 N8 0.9(8) . . . . ?
C131 C132 C134 N9 2.2(9) . . . . ?
C131 C132 C134 N10 -178.8(6) . . . . ?
C133 N8 C129 C65 177.4(5) . . . . ?
C133 N8 C129 C130 -1.7(8) . . . . ?
C133 C132 C134 N9 178.5(5) . . . . ?
C133 C132 C134 N10 -2.5(9) . . . . ?
C134 N9 C135 C136 -0.3(6) . . . . ?
C134 N9 C135 C140 177.2(6) . . . . ?
C134 N10 C136 C135 0.6(6) . . . . ?
C134 N10 C136 C137 -174.7(6) . . . . ?
C134 C132 C133 N8 -175.6(5) . . . . ?
C135 N9 C134 N10 0.7(7) . . . . ?
C135 N9 C134 C132 179.9(5) . . . . ?
C135 C136 C137 C138 3.4(9) . . . . ?
C135 C136 C137 C151 -174.9(5) . . . . ?
C135 C140 C141 C142 34.8(10) . . . . ?
C135 C140 C141 C146 -143.1(8) . . . . ?
C135 C140 C141 C1B 142.8(11) . . . . ?
C135 C140 C141 C1C -44.9(14) . . . . ?
C136 N10 C134 N9 -0.8(6) . . . . ?
C136 N10 C134 C132 -179.9(5) . . . . ?
C136 C135 C140 C139 -0.8(9) . . . . ?
C136 C135 C140 C141 179.8(5) . . . . ?
C136 C137 C138 C139 -2.1(10) . . . . ?
C136 C137 C151 C152 141.2(7) . . . . ?
C136 C137 C151 C156 -39.0(9) . . . . ?
C137 C138 C139 C140 -0.7(10) . . . . ?
C137 C151 C152 C153 -179.0(6) . . . . ?
C137 C151 C156 C155 178.5(5) . . . . ?
C138 C137 C151 C152 -36.9(9) . . . . ?
C138 C137 C151 C156 142.9(6) . . . . ?
C138 C139 C140 C135 2.2(9) . . . . ?
C138 C139 C140 C141 -178.4(6) . . . . ?
C139 C140 C141 C142 -144.5(8) . . . . ?
C139 C140 C141 C146 37.5(10) . . . . ?
C139 C140 C141 C1B -36.6(12) . . . . ?
C139 C140 C141 C1C 135.8(12) . . . . ?
C140 C135 C136 N10 -177.9(5) . . . . ?
C140 C135 C136 C137 -2.1(9) . . . . ?
C140 C141 C142 C143 -179.7(8) . . . . ?
C140 C141 C146 C145 178.7(8) . . . . ?
C140 C141 C1B C1A 178.4(14) . . . . ?
C140 C141 C1C C1D -177.2(15) . . . . ?
C141 C142 C143 C144 -1.4(15) . . . . ?
C141 C1C C1D C144 -4(3) . . . . ?
C144 C145 C146 C141 3.7(16) . . . . ?
C144 C1A C1B C141 2(3) . . . . ?
C147 C144 C143 C142 179.9(8) . . . . ?
C147 C144 C145 C146 178.9(9) . . . . ?
C147 C144 C1A C1B 179.5(14) . . . . ?
C147 C144 C1D C1C -178.6(13) . . . . ?
C151 C137 C138 C139 176.1(6) . . . . ?
C151 C152 C153 C154 3.6(12) . . . . ?
C152 C151 C156 C155 -1.7(9) . . . . ?
C152 C153 C154 C155 -7.4(10) . . . . ?
C152 C153 C154 C157 176.0(6) . . . . ?
C153 C154 C155 C156 6.7(9) . . . . ?
C153 C154 C157 C158 60.2(8) . . . . ?
C153 C154 C157 C159 -59.2(8) . . . . ?
C153 C154 C157 C160 179.3(6) . . . . ?
C154 C155 C156 C151 -2.3(9) . . . . ?
C155 C154 C157 C158 -116.1(7) . . . . ?
C155 C154 C157 C159 124.5(6) . . . . ?
C155 C154 C157 C160 3.0(8) . . . . ?
C156 C151 C152 C153 1.2(10) . . . . ?
C157 C154 C155 C156 -176.8(5) . . . . ?
C162 N13 C161 O2 74(2) . . . . ?
C163 N13 C161 O2 -172(2) . . . . ?
C142 C141 C146 C145 0.7(14) . . . . ?
C143 C144 C147 C148 -10.7(11) . . . . ?
C143 C144 C147 C149 -134.4(9) . . . . ?
C143 C144 C147 C150 109.0(9) . . . . ?
C143 C144 C145 C146 -6.5(15) . . . . ?
C145 C144 C147 C148 163.6(9) . . . . ?
C145 C144 C147 C149 39.8(12) . . . . ?
C145 C144 C147 C150 -76.7(10) . . . . ?
C145 C144 C143 C142 5.2(14) . . . . ?
C146 C141 C142 C143 -1.7(13) . . . . ?
C1A C144 C147 C148 -120.4(12) . . . . ?
C1A C144 C147 C149 115.8(12) . . . . ?
C1A C144 C147 C150 -0.8(13) . . . . ?
C1A C144 C1D C1C 11(2) . . . . ?
C1B C141 C1C C1D -4(3) . . . . ?
C1C C141 C1B C1A 5(2) . . . . ?
C1D C144 C147 C148 69.1(13) . . . . ?
C1D C144 C147 C149 -54.6(14) . . . . ?
C1D C144 C147 C150 -171.2(12) . . . . ?
C1D C144 C1A C1B -10(2) . . . . ?
O3 C102 C103 O4 -98.7(11) . . . . ?
O4 C104 C105 O5 73.1(9) . . . . ?
O5 C106 C107 O6 63.0(8) . . . . ?
O6 C108 C109 O7 -65.0(7) . . . . ?
O7 C110 C111 O8 81.8(9) . . . . ?
O9 C97 C112 O8 175.5(9) . . . . ?
O10 C99 C98 O9 88.7(15) . . . . ?
O10 C99 C98A O9 -92.0(17) . . . . ?
O10 C100 C101 O3 -87.1(18) . . . . ?
C97 O9 C98 C99 -110.6(13) . . . . ?
C97 O9 C98A C99 101.5(16) . . . . ?
C99 O10 C100 C101 177.3(13) . . . . ?
C100 O10 C99 C98 168.7(11) . . . . ?
C100 O10 C99 C98A -121.1(14) . . . . ?
C101 O3 C102 C103 -87.0(14) . . . . ?
C102 O3 C101 C100 -175.3(10) . . . . ?
C103 O4 C104 C105 167.9(7) . . . . ?
C104 O4 C103 C102 -174.7(7) . . . . ?
C105 O5 C106 C107 176.1(6) . . . . ?
C106 O5 C105 C104 162.5(6) . . . . ?
C107 O6 C108 C109 177.0(6) . . . . ?
C108 O6 C107 C106 161.4(6) . . . . ?
C109 O7 C110 C111 168.9(6) . . . . ?
C110 O7 C109 C108 171.5(5) . . . . ?
C111 O8 C112 C97 -153.0(8) . . . . ?
C112 O8 C111 C110 -168.9(8) . . . . ?
C98 O9 C97 C112 -174.3(12) . . . . ?
C98A O9 C97 C112 95.0(15) . . . . ?
O11 C117 C118 O12 -53.4(8) . . . . ?
O12 C119 C120 O13 84.7(7) . . . . ?
O13 C121 C122 O14 -172.1(6) . . . . ?
O14 C123 C124 O15 69.8(16) . . . . ?
O15 C125 C126 O16 -87.9(12) . . . . ?
O16 C127 C128 O17 -93.6(15) . . . . ?
O16 C1E C1F O17 84.4(19) . . . . ?
O17 C113 C114 O18 163.7(7) . . . . ?
O18 C115 C116 O11 -60.1(9) . . . . ?
C113 O17 C128 C127 177.3(12) . . . . ?
C113 O17 C1F C1E 81.6(19) . . . . ?
C114 O18 C115 C116 169.0(7) . . . . ?
C115 O18 C114 C113 179.3(7) . . . . ?
C116 O11 C117 C118 -170.4(6) . . . . ?
C117 O11 C116 C115 -160.0(7) . . . . ?
C118 O12 C119 C120 -179.8(6) . . . . ?
C119 O12 C118 C117 -179.0(6) . . . . ?
C120 O13 C121 C122 -161.0(6) . . . . ?
C121 O13 C120 C119 -174.7(6) . . . . ?
C122 O14 C123 C124 -108.9(13) . . . . ?
C123 O14 C122 C121 -166.7(8) . . . . ?
C124 O15 C125 C126 -175.0(10) . . . . ?
C125 O15 C124 C123 164.6(12) . . . . ?
C126 O16 C127 C128 -96.0(14) . . . . ?
C126 O16 C1E C1F 167.1(14) . . . . ?
C127 O16 C126 C125 -146.8(11) . . . . ?
C128 O17 C113 C114 -177.1(11) . . . . ?
C1E O16 C126 C125 170.8(13) . . . . ?
C1F O17 C113 C114 154.5(12) . . . . ?

_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 -0.830 0.830 2414.5 332.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'on a glass microloop covered with perfluoroether oil.'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_SHFSU01_mo_lzn_ntf2_170_0m  
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Coordinates of H-atoms on the terminal groups of DMF and 
tert-butyls remain oscillating due to weak diffraction past 1 Angstrom.
;
_vrf_PLAT080_mo_lzn_ntf2_170_0m  
;
PROBLEM: Maximum Shift/Error ............................       3.01 Why ? 
RESPONSE: Coordinates of H-atoms on the terminal groups of DMF and 
tert-butyls remain oscillating due to weak diffraction past 1 Angstrom.
;
_vrf_PLAT084_mo_lzn_ntf2_170_0m  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The disordered solvent and anions residing in the voids have not
been modelled due to insufficient diffraction at high angles.
;
_vrf_PLAT213_mo_lzn_ntf2_170_0m  
;
PROBLEM: Atom C162            has ADP max/min Ratio .....        4.5 prolat
RESPONSE: C162 is a part of disordered fragment which was not modelled due
to diffuse electron density in the vicinity of the atom. 
;
_vrf_PLAT220_mo_lzn_ntf2_170_0m  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Connectivity was confirmed by NMR spectroscopy.
;
_vrf_PLAT230_mo_lzn_ntf2_170_0m  
;
PROBLEM: Hirshfeld Test Diff for    O2       --C161     .        7.9 s.u.  
RESPONSE: Connectivity was confirmed by NMR spectroscopy.
;
_vrf_PLAT234_mo_lzn_ntf2_170_0m  
;
PROBLEM: Large Hirshfeld Difference O9       --C98      .       0.26 Ang.  
RESPONSE: Connectivity was confirmed by NMR spectroscopy.
;
_vrf_PLAT241_mo_lzn_ntf2_170_0m  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C101 Check 
RESPONSE: Connectivity was confirmed by NMR spectroscopy.
;
_vrf_PLAT242_mo_lzn_ntf2_170_0m  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O2 Check 
RESPONSE: Connectivity was confirmed by NMR spectroscopy.
;
_vrf_PLAT414_mo_lzn_ntf2_170_0m  
;
PROBLEM: Short Intra D-H..H-X       H1A      ..H161     .       1.85 Ang.  
RESPONSE: Poor diffraction at high angles provides limited data about 
locations of hydrogen atoms.
;
_vrf_PLAT420_mo_lzn_ntf2_170_0m  
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: Poor diffraction at high angles provides limited data about 
locations of hydrogen atoms.
;
_vrf_PLAT910_mo_lzn_ntf2_170_0m  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Beamstop reflections.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF - isopropyl ether'
