# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_191101_hm_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1987330'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang Universtiy
China
;
_audit_update_record             
;
2020-03-01 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H70 O10, C31 H37 N5 O2'
_chemical_formula_sum            'C86 H107 N5 O12'
_chemical_formula_weight         1402.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.7150(11)
_cell_length_b                   18.2264(4)
_cell_length_c                   25.3000(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.8700(10)
_cell_angle_gamma                90
_cell_volume                     16456.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9337
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
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    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12275
_reflns_number_total             18150
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         18150
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²+18.2443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2049
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-N4 \\sim N3-N4A
 with sigma of 0.02
 C73-N5 \\sim C73-N5A
 with sigma of 0.02
 N5-N4 \\sim N5A-N4A
 with sigma of 0.02
 N3-N5 \\sim N3-N5A
 with sigma of 0.04
 C73-N4 \\sim C73-N4A
 with sigma of 0.04
3. Others
 Sof(N4A)=Sof(N5A)=1-FVAR(1)
 Sof(N4)=Sof(N5)=FVAR(1)
 Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C81(H81), C84(H84)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C19(H19A,H19B),
 C21(H21A,H21B), C23(H23A,H23B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B),
  C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B), C52(H52A,H52B), C54(H54A,
 H54B), C54(H54C,H54D), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B), C74(H74A,H74B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18), C26(H26), C29(H29), C37(H37), C40(H40),
 C48(H48), C51(H51), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C63(H63),
  C64(H64), C66(H66), C67(H67), C72(H72), C77(H77), C78(H78), C79(H79)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C82(H82A,H82B,H82C),
 C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C55A(H55D,H55E,
 H55F)
;
_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 0.69963(7) 0.54955(11) 0.08762(9) 0.0766(6) Uani 1 1 d . . . . .
O2 O 0.76141(5) 0.61888(11) 0.31110(8) 0.0668(5) Uani 1 1 d . . . . .
O3 O 0.74473(5) 0.80114(8) 0.14365(6) 0.0472(4) Uani 1 1 d . . . . .
O4 O 0.72264(4) 0.87869(10) 0.34223(6) 0.0528(4) Uani 1 1 d . . . . .
O5 O 0.63564(4) 0.96177(8) 0.13700(6) 0.0457(4) Uani 1 1 d . . . . .
O6 O 0.57913(4) 0.86215(10) 0.30064(7) 0.0534(4) Uani 1 1 d . . . . .
O7 O 0.50506(5) 0.79263(13) 0.08181(8) 0.0719(6) Uani 1 1 d . . . . .
O8 O 0.55163(5) 0.59847(10) 0.25877(8) 0.0611(5) Uani 1 1 d . . . . .
O9 O 0.55487(7) 0.54652(14) 0.05802(10) 0.0874(7) Uani 1 1 d . . . . .
O10 O 0.65673(7) 0.44228(12) 0.25241(11) 0.0872(7) Uani 1 1 d . . . . .
C1 C 0.68282(9) 0.45493(14) 0.16248(15) 0.0756(9) Uani 1 1 d . . . . .
H1A H 0.691849 0.414076 0.189249 0.091 Uiso 1 1 calc R . . . .
H1B H 0.683313 0.438238 0.125485 0.091 Uiso 1 1 calc R . . . .
C2 C 0.70888(8) 0.52030(13) 0.18136(13) 0.0574(7) Uani 1 1 d . . . . .
C3 C 0.71664(7) 0.56682(13) 0.14311(12) 0.0555(6) Uani 1 1 d . . . . .
C4 C 0.74004(6) 0.62704(12) 0.16135(10) 0.0475(5) Uani 1 1 d . . . . .
H4 H 0.745827 0.657069 0.134556 0.057 Uiso 1 1 calc R . . . .
C5 C 0.75506(6) 0.64443(12) 0.21716(10) 0.0446(5) Uani 1 1 d . . . . .
C6 C 0.74660(7) 0.59821(14) 0.25575(11) 0.0512(6) Uani 1 1 d . . . . .
C7 C 0.72442(7) 0.53664(13) 0.23738(13) 0.0591(7) Uani 1 1 d . . . . .
H7 H 0.719798 0.504789 0.264145 0.071 Uiso 1 1 calc R . . . .
C8 C 0.70483(11) 0.5998(2) 0.04777(13) 0.0875(11) Uani 1 1 d . . . . .
H8A H 0.731211 0.599229 0.048394 0.105 Uiso 1 1 calc R . . . .
H8B H 0.698370 0.650247 0.055937 0.105 Uiso 1 1 calc R . . . .
C9 C 0.67927(19) 0.5749(4) -0.00784(17) 0.181(3) Uani 1 1 d . . . . .
H9A H 0.679390 0.611217 -0.036374 0.271 Uiso 1 1 calc GR . . . .
H9B H 0.653768 0.569758 -0.006268 0.271 Uiso 1 1 calc GR . . . .
H9C H 0.687904 0.527542 -0.017332 0.271 Uiso 1 1 calc GR . . . .
C10 C 0.75276(9) 0.57427(17) 0.35142(12) 0.0714(8) Uani 1 1 d . . . . .
H10A H 0.763965 0.524936 0.352545 0.086 Uiso 1 1 calc R . . . .
H10B H 0.725282 0.568709 0.341715 0.086 Uiso 1 1 calc R . . . .
C11 C 0.76854(10) 0.6112(2) 0.40701(13) 0.0865(10) Uani 1 1 d . . . . .
H11A H 0.755204 0.657411 0.406773 0.130 Uiso 1 1 calc GR . . . .
H11B H 0.795219 0.621295 0.414314 0.130 Uiso 1 1 calc GR . . . .
H11C H 0.765508 0.579053 0.436302 0.130 Uiso 1 1 calc GR . . . .
C12 C 0.77893(6) 0.71226(13) 0.23571(10) 0.0457(5) Uani 1 1 d . . . . .
H12A H 0.792572 0.722302 0.208986 0.055 Uiso 1 1 calc R . . . .
H12B H 0.797733 0.703085 0.272771 0.055 Uiso 1 1 calc R . . . .
C13 C 0.75588(5) 0.77893(12) 0.23930(9) 0.0392(5) Uani 1 1 d . . . . .
C14 C 0.73815(6) 0.82131(11) 0.19215(9) 0.0386(4) Uani 1 1 d . . . . .
C15 C 0.71560(6) 0.88000(11) 0.19567(9) 0.0385(4) Uani 1 1 d . . . . .
H15 H 0.703450 0.907680 0.163009 0.046 Uiso 1 1 calc R . . . .
C16 C 0.71032(5) 0.89936(11) 0.24577(8) 0.0361(4) Uani 1 1 d . . . . .
C17 C 0.72849(6) 0.85782(13) 0.29308(9) 0.0410(5) Uani 1 1 d . . . . .
C18 C 0.75065(6) 0.79833(13) 0.28921(9) 0.0433(5) Uani 1 1 d . . . . .
H18 H 0.762543 0.770204 0.321737 0.052 Uiso 1 1 calc R . . . .
C19 C 0.72727(8) 0.84382(14) 0.09467(10) 0.0575(7) Uani 1 1 d . . . . .
H19A H 0.735847 0.895417 0.100622 0.069 Uiso 1 1 calc R . . . .
H19B H 0.699688 0.842871 0.085466 0.069 Uiso 1 1 calc R . . . .
C20 C 0.73851(9) 0.80983(16) 0.04809(11) 0.0676(8) Uani 1 1 d . . . . .
H20A H 0.727714 0.838322 0.013774 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.729228 0.759282 0.041968 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.765885 0.809818 0.058260 0.101 Uiso 1 1 calc GR . . . .
C21 C 0.74871(7) 0.85276(17) 0.39335(10) 0.0588(7) Uani 1 1 d . . . . .
H21A H 0.774676 0.858935 0.392850 0.071 Uiso 1 1 calc R . . . .
H21B H 0.744392 0.800037 0.398429 0.071 Uiso 1 1 calc R . . . .
C22 C 0.74297(9) 0.8968(2) 0.44009(11) 0.0735(8) Uani 1 1 d . . . . .
H22A H 0.749113 0.948290 0.436180 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.759288 0.877791 0.475951 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.716752 0.892927 0.438648 0.110 Uiso 1 1 calc GR . . . .
C23 C 0.68480(6) 0.96296(11) 0.24736(9) 0.0406(5) Uani 1 1 d . . . . .
H23A H 0.686866 1.001377 0.220852 0.049 Uiso 1 1 calc R . . . .
H23B H 0.692789 0.984557 0.285306 0.049 Uiso 1 1 calc R . . . .
C24 C 0.64438(6) 0.93786(11) 0.23205(9) 0.0366(4) Uani 1 1 d . . . . .
C25 C 0.62082(6) 0.93566(11) 0.17646(9) 0.0381(4) Uani 1 1 d . . . . .
C26 C 0.58447(6) 0.90877(11) 0.16389(9) 0.0407(5) Uani 1 1 d . . . . .
H26 H 0.568728 0.907370 0.126038 0.049 Uiso 1 1 calc R . . . .
C27 C 0.57066(5) 0.88392(12) 0.20542(9) 0.0408(5) Uani 1 1 d . . . . .
C28 C 0.59403(6) 0.88696(12) 0.26075(9) 0.0407(5) Uani 1 1 d . . . . .
C29 C 0.63046(6) 0.91353(11) 0.27348(9) 0.0382(4) Uani 1 1 d . . . . .
H29 H 0.646138 0.915023 0.311366 0.046 Uiso 1 1 calc R . . . .
C30 C 0.61243(7) 0.96343(14) 0.08041(10) 0.0528(6) Uani 1 1 d . . . . .
H30A H 0.590767 0.996295 0.076055 0.063 Uiso 1 1 calc R . . . .
H30B H 0.602842 0.913616 0.068022 0.063 Uiso 1 1 calc R . . . .
C31 C 0.63538(9) 0.99099(16) 0.04593(11) 0.0653(7) Uani 1 1 d . . . . .
H31A H 0.619767 0.992994 0.006571 0.098 Uiso 1 1 calc GR . . . .
H31B H 0.656540 0.957762 0.050110 0.098 Uiso 1 1 calc GR . . . .
H31C H 0.644817 1.040209 0.058592 0.098 Uiso 1 1 calc GR . . . .
C32 C 0.59880(7) 0.87722(16) 0.35752(10) 0.0554(6) Uani 1 1 d . . . . .
H32A H 0.600743 0.930873 0.363884 0.066 Uiso 1 1 calc R . . . .
H32B H 0.624444 0.856651 0.367982 0.066 Uiso 1 1 calc R . . . .
C33 C 0.57768(8) 0.8428(2) 0.39207(12) 0.0810(10) Uani 1 1 d . . . . .
H33A H 0.553127 0.866448 0.383657 0.121 Uiso 1 1 calc GR . . . .
H33B H 0.591815 0.849190 0.431778 0.121 Uiso 1 1 calc GR . . . .
H33C H 0.574271 0.790393 0.383388 0.121 Uiso 1 1 calc GR . . . .
C34 C 0.53110(6) 0.85374(14) 0.19013(11) 0.0503(6) Uani 1 1 d . . . . .
H34A H 0.520984 0.864214 0.220900 0.060 Uiso 1 1 calc R . . . .
H34B H 0.515034 0.879228 0.156289 0.060 Uiso 1 1 calc R . . . .
C35 C 0.52932(6) 0.77239(14) 0.17934(10) 0.0479(5) Uani 1 1 d . . . . .
C36 C 0.51666(6) 0.74332(17) 0.12545(10) 0.0558(6) Uani 1 1 d . . . . .
C37 C 0.51704(7) 0.66829(18) 0.11716(11) 0.0615(7) Uani 1 1 d . . . . .
H37 H 0.508627 0.649403 0.080182 0.074 Uiso 1 1 calc R . . . .
C38 C 0.52947(7) 0.62019(16) 0.16180(12) 0.0586(7) Uani 1 1 d . . . . .
C39 C 0.54111(6) 0.64857(14) 0.21599(11) 0.0508(6) Uani 1 1 d . . . . .
C40 C 0.54104(6) 0.72340(14) 0.22418(10) 0.0478(5) Uani 1 1 d . . . . .
H40 H 0.549148 0.742108 0.261218 0.057 Uiso 1 1 calc R . . . .
C41 C 0.48042(14) 0.7637(3) 0.02850(14) 0.1128(15) Uani 1 1 d . . . . .
H41A H 0.495112 0.732889 0.010893 0.135 Uiso 1 1 calc R . . . .
H41B H 0.460717 0.732642 0.035111 0.135 Uiso 1 1 calc R . . . .
C42 C 0.46356(12) 0.8227(3) -0.00770(16) 0.133(2) Uani 1 1 d . . . . .
H42A H 0.447902 0.803073 -0.043769 0.199 Uiso 1 1 calc GR . . . .
H42B H 0.483155 0.854019 -0.013313 0.199 Uiso 1 1 calc GR . . . .
H42C H 0.448025 0.851566 0.009022 0.199 Uiso 1 1 calc GR . . . .
C43 C 0.56078(7) 0.62505(16) 0.31485(11) 0.0598(7) Uani 1 1 d . . . . .
H43A H 0.540112 0.655671 0.318832 0.072 Uiso 1 1 calc R . . . .
H43B H 0.583822 0.655238 0.324622 0.072 Uiso 1 1 calc R . . . .
C44 C 0.56673(9) 0.55929(19) 0.35253(14) 0.0788(9) Uani 1 1 d . . . . .
H44A H 0.544132 0.528740 0.341391 0.118 Uiso 1 1 calc GR . . . .
H44B H 0.571926 0.575539 0.391224 0.118 Uiso 1 1 calc GR . . . .
H44C H 0.588006 0.530699 0.349549 0.118 Uiso 1 1 calc GR . . . .
C45 C 0.53101(8) 0.53802(17) 0.15168(14) 0.0719(8) Uani 1 1 d . . . . .
H45A H 0.524066 0.511037 0.180844 0.086 Uiso 1 1 calc R . . . .
H45B H 0.512501 0.525552 0.115026 0.086 Uiso 1 1 calc R . . . .
C46 C 0.56933(9) 0.51396(15) 0.15251(14) 0.0670(8) Uani 1 1 d . . . . .
C47 C 0.58100(9) 0.51885(16) 0.10556(15) 0.0711(9) Uani 1 1 d . . . . .
C48 C 0.61729(9) 0.49878(15) 0.10904(15) 0.0713(9) Uani 1 1 d . . . . .
H48 H 0.624793 0.502187 0.076713 0.086 Uiso 1 1 calc R . . . .
C49 C 0.64270(10) 0.47396(14) 0.15856(16) 0.0702(9) Uani 1 1 d . . . . .
C50 C 0.63069(9) 0.46877(14) 0.20483(15) 0.0688(8) Uani 1 1 d . . . . .
C51 C 0.59464(9) 0.48815(14) 0.20194(15) 0.0694(8) Uani 1 1 d . . . . .
H51 H 0.587124 0.483736 0.234198 0.083 Uiso 1 1 calc R . . . .
C52 C 0.56445(14) 0.5501(2) 0.00813(17) 0.1045(13) Uani 1 1 d . . . . .
H52A H 0.568805 0.500235 -0.003933 0.125 Uiso 1 1 calc R . . . .
H52B H 0.587602 0.579308 0.014432 0.125 Uiso 1 1 calc R . . . .
C53 C 0.53182(16) 0.5864(3) -0.03634(19) 0.1252(17) Uani 1 1 d . . . . .
H53A H 0.537523 0.589680 -0.071403 0.188 Uiso 1 1 calc GR . . . .
H53B H 0.527847 0.635791 -0.023998 0.188 Uiso 1 1 calc GR . . . .
H53C H 0.509090 0.557060 -0.042211 0.188 Uiso 1 1 calc GR . . . .
C54 C 0.64653(13) 0.4376(2) 0.30130(19) 0.1104(15) Uani 1 1 d . . . . .
H54A H 0.622789 0.410085 0.294031 0.132 Uiso 0.803(8) 1 calc R . P A 1
H54B H 0.643390 0.487113 0.315221 0.132 Uiso 0.803(8) 1 calc R . P A 1
H54C H 0.665478 0.468930 0.327951 0.132 Uiso 0.197(8) 1 calc R . P A 2
H54D H 0.622996 0.466271 0.291332 0.132 Uiso 0.197(8) 1 calc R . P A 2
C55 C 0.67680(16) 0.3995(3) 0.3408(2) 0.109(2) Uani 0.803(8) 1 d . . P A 1
H55A H 0.682608 0.354969 0.323523 0.163 Uiso 0.803(8) 1 calc GR . P A 1
H55B H 0.669615 0.386197 0.373464 0.163 Uiso 0.803(8) 1 calc GR . P A 1
H55C H 0.698931 0.431333 0.352474 0.163 Uiso 0.803(8) 1 calc GR . P A 1
O11 O 0.66704(5) 0.65374(10) 0.35317(7) 0.0584(4) Uani 1 1 d . . . . .
O12 O 0.58866(4) 0.86642(8) -0.04133(6) 0.0430(3) Uani 1 1 d . . . . .
N1 N 0.64574(7) 0.76908(15) 0.56833(12) 0.0806(8) Uani 1 1 d . . . . .
N2 N 0.64503(9) 0.70799(17) 0.55888(12) 0.0939(10) Uani 1 1 d . . . . .
N3 N 0.62409(6) 0.72042(11) 0.10255(8) 0.0539(5) Uani 1 1 d D . . . .
C56 C 0.63461(7) 0.84087(17) 0.64331(12) 0.0624(7) Uani 1 1 d . . . . .
H56 H 0.643547 0.880231 0.626476 0.075 Uiso 1 1 calc R . . . .
C57 C 0.62392(7) 0.85366(15) 0.68906(11) 0.0586(6) Uani 1 1 d . . . . .
H57 H 0.625877 0.901815 0.704102 0.070 Uiso 1 1 calc R . . . .
C58 C 0.61048(9) 0.79859(16) 0.71352(13) 0.0692(8) Uani 1 1 d . . . . .
H58 H 0.602623 0.808027 0.744955 0.083 Uiso 1 1 calc R . . . .
C59 C 0.60851(15) 0.72917(18) 0.69186(16) 0.1097(16) Uani 1 1 d . . . . .
H59 H 0.599659 0.690052 0.709043 0.132 Uiso 1 1 calc R . . . .
C60 C 0.61919(14) 0.71509(18) 0.64536(15) 0.1019(14) Uani 1 1 d . . . . .
H60 H 0.617279 0.666972 0.630250 0.122 Uiso 1 1 calc R . . . .
C61 C 0.63257(8) 0.77166(18) 0.62148(11) 0.0683(8) Uani 1 1 d . . . . .
C62 C 0.65577(8) 0.7032(2) 0.50527(11) 0.0728(9) Uani 1 1 d . . . . .
C63 C 0.65305(10) 0.6329(2) 0.48553(12) 0.0815(9) Uani 1 1 d . . . . .
H63 H 0.648049 0.593839 0.506991 0.098 Uiso 1 1 calc R . . . .
C64 C 0.65744(9) 0.61869(18) 0.43557(11) 0.0708(8) Uani 1 1 d . . . . .
H64 H 0.654921 0.569781 0.421870 0.085 Uiso 1 1 calc R . . . .
C65 C 0.66559(7) 0.67461(15) 0.40394(9) 0.0526(6) Uani 1 1 d . . . . .
C66 C 0.67141(8) 0.74443(17) 0.42506(11) 0.0640(7) Uani 1 1 d . . . . .
H66 H 0.678865 0.782269 0.405067 0.077 Uiso 1 1 calc R . . . .
C67 C 0.66629(9) 0.7595(2) 0.47616(12) 0.0761(9) Uani 1 1 d . . . . .
H67 H 0.669961 0.807782 0.491034 0.091 Uiso 1 1 calc R . . . .
C68 C 0.66464(9) 0.70931(15) 0.31164(10) 0.0618(7) Uani 1 1 d . . . . .
H68A H 0.689654 0.730923 0.317053 0.074 Uiso 1 1 calc R . . . .
H68B H 0.647428 0.748951 0.314564 0.074 Uiso 1 1 calc R . . . .
C69 C 0.65043(6) 0.67359(13) 0.25664(9) 0.0464(5) Uani 1 1 d . . . . .
H69A H 0.625620 0.651908 0.252618 0.056 Uiso 1 1 calc R . . . .
H69B H 0.667536 0.632851 0.255536 0.056 Uiso 1 1 calc R . . . .
C70 C 0.64644(7) 0.72363(13) 0.20688(9) 0.0462(5) Uani 1 1 d . . . . .
H70A H 0.631561 0.767522 0.209229 0.055 Uiso 1 1 calc R . . . .
H70B H 0.671478 0.740062 0.206952 0.055 Uiso 1 1 calc R . . . .
C71 C 0.62759(10) 0.68289(16) 0.15519(11) 0.0709(8) Uani 1 1 d . . . . .
H71A H 0.641418 0.636491 0.156080 0.085 Uiso 1 1 calc R . . . .
H71B H 0.602124 0.669768 0.155220 0.085 Uiso 1 1 calc R . . . .
C72 C 0.59410(7) 0.74243(15) 0.06206(10) 0.0546(6) Uani 1 1 d . . . . .
H72 H 0.569128 0.743598 0.063000 0.066 Uiso 1 1 calc R . . . .
C73 C 0.60564(6) 0.76293(13) 0.01917(9) 0.0457(5) Uani 1 1 d D . . . .
C74 C 0.58545(7) 0.78859(13) -0.03823(10) 0.0520(6) Uani 1 1 d . . . . .
H74A H 0.596139 0.764843 -0.064878 0.062 Uiso 1 1 calc R . . . .
H74B H 0.558692 0.774704 -0.048632 0.062 Uiso 1 1 calc R . . . .
C75 C 0.58078(6) 0.89228(12) -0.09595(9) 0.0427(5) Uani 1 1 d . . . . .
C76 C 0.60951(6) 0.89597(12) -0.11919(9) 0.0439(5) Uani 1 1 d . . . . .
C77 C 0.60055(8) 0.92275(14) -0.17356(10) 0.0551(6) Uani 1 1 d . . . . .
H77 H 0.619480 0.924980 -0.190793 0.066 Uiso 1 1 calc R . . . .
C78 C 0.56481(8) 0.94606(16) -0.20285(11) 0.0660(7) Uani 1 1 d . . . . .
H78 H 0.559260 0.964217 -0.239840 0.079 Uiso 1 1 calc R . . . .
C79 C 0.53728(8) 0.94292(17) -0.17830(11) 0.0683(8) Uani 1 1 d . . . . .
H79 H 0.512787 0.959504 -0.198668 0.082 Uiso 1 1 calc R . . . .
C80 C 0.54424(7) 0.91623(15) -0.12465(10) 0.0551(6) Uani 1 1 d . . . . .
C81 C 0.64963(7) 0.87578(14) -0.08650(11) 0.0548(6) Uani 1 1 d . . . . .
H81 H 0.650142 0.858173 -0.048830 0.066 Uiso 1 1 calc R . . . .
C82 C 0.67474(8) 0.94353(19) -0.07804(14) 0.0767(9) Uani 1 1 d . . . . .
H82A H 0.675633 0.960652 -0.114308 0.115 Uiso 1 1 calc GR . . . .
H82B H 0.700092 0.930927 -0.054016 0.115 Uiso 1 1 calc GR . . . .
H82C H 0.664598 0.982465 -0.060368 0.115 Uiso 1 1 calc GR . . . .
C83 C 0.66411(11) 0.8140(2) -0.11438(17) 0.1014(13) Uani 1 1 d . . . . .
H83A H 0.647369 0.771604 -0.119535 0.152 Uiso 1 1 calc GR . . . .
H83B H 0.689356 0.800072 -0.090773 0.152 Uiso 1 1 calc GR . . . .
H83C H 0.664929 0.830622 -0.150815 0.152 Uiso 1 1 calc GR . . . .
C84 C 0.51446(7) 0.9153(2) -0.09670(13) 0.0733(8) Uani 1 1 d . . . . .
H84 H 0.519303 0.873088 -0.070086 0.088 Uiso 1 1 calc R . . . .
C85 C 0.47509(11) 0.9106(4) -0.1352(2) 0.142(2) Uani 1 1 d . . . . .
H85A H 0.470098 0.951640 -0.161676 0.214 Uiso 1 1 calc GR . . . .
H85B H 0.457802 0.912992 -0.113520 0.214 Uiso 1 1 calc GR . . . .
H85C H 0.471525 0.864179 -0.155789 0.214 Uiso 1 1 calc GR . . . .
C86 C 0.51696(13) 0.9876(3) -0.06337(18) 0.1160(14) Uani 1 1 d . . . . .
H86A H 0.541805 0.991473 -0.035138 0.174 Uiso 1 1 calc GR . . . .
H86B H 0.497746 0.987531 -0.044954 0.174 Uiso 1 1 calc GR . . . .
H86C H 0.512901 1.029461 -0.088947 0.174 Uiso 1 1 calc GR . . . .
N4 N 0.6513(2) 0.7084(10) 0.0801(4) 0.072(3) Uani 0.50(3) 1 d D . P B 1
N5 N 0.6404(2) 0.7355(9) 0.0296(4) 0.063(3) Uani 0.50(3) 1 d D . P B 1
N4A N 0.6554(2) 0.7473(12) 0.0937(5) 0.078(4) Uani 0.50(3) 1 d D . P B 2
N5A N 0.6440(2) 0.7730(12) 0.0424(5) 0.075(4) Uani 0.50(3) 1 d D . P B 2
C55A C 0.6405(5) 0.3845(10) 0.3345(7) 0.081(6) Uani 0.197(8) 1 d . . P A 2
H55D H 0.617277 0.358422 0.314687 0.122 Uiso 0.197(8) 1 calc GR . P A 2
H55E H 0.638358 0.406534 0.368617 0.122 Uiso 0.197(8) 1 calc GR . P A 2
H55F H 0.661530 0.349885 0.344191 0.122 Uiso 0.197(8) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.378(3) . ?
O1 C8 1.422(4) . ?
O2 C6 1.382(3) . ?
O2 C10 1.422(3) . ?
O3 C14 1.378(2) . ?
O3 C19 1.431(3) . ?
O4 C17 1.385(2) . ?
O4 C21 1.428(3) . ?
O5 C25 1.377(2) . ?
O5 C30 1.416(3) . ?
O6 C28 1.381(3) . ?
O6 C32 1.416(3) . ?
O7 C36 1.380(3) . ?
O7 C41 1.466(4) . ?
O8 C39 1.373(3) . ?
O8 C43 1.432(3) . ?
O9 C47 1.380(4) . ?
O9 C52 1.423(4) . ?
O10 C50 1.372(4) . ?
O10 C54 1.412(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(4) . ?
C1 C49 1.524(4) . ?
C2 C3 1.387(3) . ?
C2 C7 1.380(4) . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 C6 1.402(3) . ?
C5 C12 1.512(3) . ?
C6 C7 1.387(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.496(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.498(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(3) . ?
C13 C14 1.397(3) . ?
C13 C18 1.385(3) . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 C17 1.395(3) . ?
C16 C23 1.516(3) . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.508(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.501(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(3) . ?
C24 C25 1.400(3) . ?
C24 C29 1.388(3) . ?
C25 C26 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 C28 1.393(3) . ?
C27 C34 1.518(3) . ?
C28 C29 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.500(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.497(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.505(3) . ?
C35 C36 1.395(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(4) . ?
C38 C39 1.397(3) . ?
C38 C45 1.524(4) . ?
C39 C40 1.380(4) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.422(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.502(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.504(4) . ?
C46 C47 1.397(4) . ?
C46 C51 1.387(5) . ?
C47 C48 1.392(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 C50 1.389(4) . ?
C50 C51 1.384(4) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C55 1.430(6) . ?
C54 C55A 1.347(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O11 C65 1.357(3) . ?
O11 C68 1.441(3) . ?
O12 C74 1.428(3) . ?
O12 C75 1.398(3) . ?
N1 N2 1.137(4) . ?
N1 C61 1.578(4) . ?
N2 C62 1.538(4) . ?
N3 C71 1.465(3) . ?
N3 C72 1.319(3) . ?
N3 N4 1.342(8) . ?
N3 N4A 1.362(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.363(4) . ?
C56 C61 1.369(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.360(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.371(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(5) . ?
C62 C63 1.367(5) . ?
C62 C67 1.394(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.352(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(4) . ?
C65 C66 1.370(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.395(4) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.471(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.522(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.472(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72 0.9500 . ?
C72 C73 1.346(3) . ?
C73 C74 1.481(3) . ?
C73 N5 1.349(7) . ?
C73 N5A 1.388(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.392(3) . ?
C75 C80 1.403(3) . ?
C76 C77 1.394(3) . ?
C76 C81 1.516(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.373(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(4) . ?
C80 C84 1.509(4) . ?
C81 H81 1.0000 . ?
C81 C82 1.529(4) . ?
C81 C83 1.520(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 1.0000 . ?
C84 C85 1.492(5) . ?
C84 C86 1.550(5) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N4 N5 1.307(8) . ?
N4A N5A 1.314(8) . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 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
C3 O1 C8 116.7(2) . . ?
C6 O2 C10 117.4(2) . . ?
C14 O3 C19 117.46(16) . . ?
C17 O4 C21 117.35(18) . . ?
C25 O5 C30 118.50(17) . . ?
C28 O6 C32 118.42(17) . . ?
C36 O7 C41 116.4(3) . . ?
C39 O8 C43 118.1(2) . . ?
C47 O9 C52 118.4(3) . . ?
C50 O10 C54 118.0(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C2 C1 C49 111.7(2) . . ?
C49 C1 H1A 109.3 . . ?
C49 C1 H1B 109.3 . . ?
C3 C2 C1 121.4(3) . . ?
C7 C2 C1 120.6(2) . . ?
C7 C2 C3 118.0(2) . . ?
O1 C3 C2 115.9(2) . . ?
O1 C3 C4 123.7(2) . . ?
C2 C3 C4 120.4(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C12 120.8(2) . . ?
C6 C5 C12 121.5(2) . . ?
O2 C6 C5 115.7(2) . . ?
O2 C6 C7 124.2(2) . . ?
C7 C6 C5 120.1(2) . . ?
C2 C7 C6 121.9(2) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O1 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
O1 C8 C9 106.1(3) . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
O2 C10 C11 107.6(3) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.1 . . ?
C5 C12 H12B 109.1 . . ?
C5 C12 C13 112.29(17) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C14 C13 C12 121.22(19) . . ?
C18 C13 C12 120.89(19) . . ?
C18 C13 C14 117.85(19) . . ?
O3 C14 C13 116.00(18) . . ?
O3 C14 C15 123.61(19) . . ?
C15 C14 C13 120.39(19) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 117.97(19) . . ?
C15 C16 C23 119.84(19) . . ?
C17 C16 C23 122.18(19) . . ?
O4 C17 C16 116.40(19) . . ?
O4 C17 C18 123.4(2) . . ?
C18 C17 C16 120.15(19) . . ?
C13 C18 C17 121.9(2) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
O3 C19 H19A 110.4 . . ?
O3 C19 H19B 110.4 . . ?
O3 C19 C20 106.65(19) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 110.2 . . ?
O4 C21 H21B 110.2 . . ?
O4 C21 C22 107.7(2) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 C24 110.92(16) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C25 C24 C23 121.60(18) . . ?
C29 C24 C23 119.85(19) . . ?
C29 C24 C25 118.50(18) . . ?
O5 C25 C24 116.34(18) . . ?
O5 C25 C26 123.81(19) . . ?
C26 C25 C24 119.84(19) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 118.45(19) . . ?
C26 C27 C34 120.2(2) . . ?
C28 C27 C34 121.4(2) . . ?
O6 C28 C27 116.54(18) . . ?
O6 C28 C29 123.3(2) . . ?
C29 C28 C27 120.15(19) . . ?
C24 C29 C28 121.5(2) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
O5 C30 H30A 110.1 . . ?
O5 C30 H30B 110.1 . . ?
O5 C30 C31 108.1(2) . . ?
H30A C30 H30B 108.4 . . ?
C31 C30 H30A 110.1 . . ?
C31 C30 H30B 110.1 . . ?
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 . . ?
O6 C32 H32A 110.1 . . ?
O6 C32 H32B 110.1 . . ?
O6 C32 C33 108.0(2) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.1 . . ?
C27 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C27 112.68(18) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C36 C35 C34 122.2(2) . . ?
C36 C35 C40 118.0(2) . . ?
C40 C35 C34 119.9(2) . . ?
O7 C36 C35 117.0(3) . . ?
O7 C36 C37 122.6(2) . . ?
C37 C36 C35 120.4(3) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.3(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 118.8(3) . . ?
C37 C38 C45 120.4(3) . . ?
C39 C38 C45 120.8(3) . . ?
O8 C39 C38 116.5(2) . . ?
O8 C39 C40 123.6(2) . . ?
C40 C39 C38 119.9(3) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.7(2) . . ?
C39 C40 H40 119.2 . . ?
O7 C41 H41A 109.7 . . ?
O7 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 O7 109.8(4) . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 110.3 . . ?
O8 C43 H43B 110.3 . . ?
O8 C43 C44 107.3(2) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.2 . . ?
C38 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C38 111.9(2) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C47 C46 C45 122.4(3) . . ?
C51 C46 C45 119.3(3) . . ?
C51 C46 C47 118.3(3) . . ?
O9 C47 C46 115.6(3) . . ?
O9 C47 C48 124.2(3) . . ?
C48 C47 C46 120.2(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C1 121.0(3) . . ?
C48 C49 C50 117.8(3) . . ?
C50 C49 C1 121.2(3) . . ?
O10 C50 C49 115.3(3) . . ?
O10 C50 C51 123.3(3) . . ?
C51 C50 C49 121.4(3) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.8(3) . . ?
C50 C51 H51 119.6 . . ?
O9 C52 H52A 110.2 . . ?
O9 C52 H52B 110.2 . . ?
O9 C52 C53 107.4(4) . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
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 . . ?
O10 C54 H54A 110.7 . . ?
O10 C54 H54B 110.7 . . ?
O10 C54 H54C 102.7 . . ?
O10 C54 H54D 102.7 . . ?
O10 C54 C55 105.0(3) . . ?
H54A C54 H54B 108.8 . . ?
H54C C54 H54D 105.0 . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C55A C54 O10 137.5(10) . . ?
C55A C54 H54C 102.7 . . ?
C55A C54 H54D 102.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C65 O11 C68 118.7(2) . . ?
C75 O12 C74 113.23(16) . . ?
N2 N1 C61 102.5(3) . . ?
N1 N2 C62 104.3(3) . . ?
C72 N3 C71 130.6(2) . . ?
C72 N3 N4 107.6(4) . . ?
C72 N3 N4A 109.5(3) . . ?
N4 N3 C71 116.8(4) . . ?
N4A N3 C71 119.3(4) . . ?
C57 C56 H56 119.8 . . ?
C57 C56 C61 120.4(3) . . ?
C61 C56 H56 119.8 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.1(3) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C59 118.6(3) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(3) . . ?
C61 C60 H60 120.5 . . ?
C56 C61 N1 112.3(3) . . ?
C56 C61 C60 119.7(3) . . ?
C60 C61 N1 128.0(3) . . ?
C63 C62 N2 111.5(3) . . ?
C63 C62 C67 119.9(3) . . ?
C67 C62 N2 128.7(3) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.0(3) . . ?
C65 C64 H64 119.5 . . ?
O11 C65 C64 115.0(3) . . ?
O11 C65 C66 125.4(2) . . ?
C66 C65 C64 119.6(2) . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.4(3) . . ?
C67 C66 H66 120.3 . . ?
C62 C67 C66 119.6(3) . . ?
C62 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
O11 C68 H68A 110.3 . . ?
O11 C68 H68B 110.3 . . ?
O11 C68 C69 107.2(2) . . ?
H68A C68 H68B 108.5 . . ?
C69 C68 H68A 110.3 . . ?
C69 C68 H68B 110.3 . . ?
C68 C69 H69A 108.5 . . ?
C68 C69 H69B 108.5 . . ?
C68 C69 C70 115.2(2) . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 C69 108.82(19) . . ?
C71 C70 H70A 109.9 . . ?
C71 C70 H70B 109.9 . . ?
N3 C71 C70 116.6(2) . . ?
N3 C71 H71A 108.1 . . ?
N3 C71 H71B 108.1 . . ?
C70 C71 H71A 108.1 . . ?
C70 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
N3 C72 H72 126.5 . . ?
N3 C72 C73 106.9(2) . . ?
C73 C72 H72 126.5 . . ?
C72 C73 C74 132.9(2) . . ?
C72 C73 N5 106.7(4) . . ?
C72 C73 N5A 105.1(4) . . ?
N5 C73 C74 117.9(4) . . ?
N5A C73 C74 120.6(3) . . ?
O12 C74 C73 109.98(19) . . ?
O12 C74 H74A 109.7 . . ?
O12 C74 H74B 109.7 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
O12 C75 C80 118.4(2) . . ?
C76 C75 O12 119.22(19) . . ?
C76 C75 C80 122.3(2) . . ?
C75 C76 C77 117.4(2) . . ?
C75 C76 C81 122.3(2) . . ?
C77 C76 C81 120.2(2) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.4(2) . . ?
C78 C77 H77 119.3 . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 119.7(2) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 119.1 . . ?
C78 C79 C80 121.8(3) . . ?
C80 C79 H79 119.1 . . ?
C75 C80 C84 120.6(2) . . ?
C79 C80 C75 117.4(2) . . ?
C79 C80 C84 122.0(2) . . ?
C76 C81 H81 107.8 . . ?
C76 C81 C82 110.1(2) . . ?
C76 C81 C83 111.8(2) . . ?
C82 C81 H81 107.8 . . ?
C83 C81 H81 107.8 . . ?
C83 C81 C82 111.3(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 H84 108.8 . . ?
C80 C84 C86 108.8(3) . . ?
C85 C84 C80 115.4(3) . . ?
C85 C84 H84 108.8 . . ?
C85 C84 C86 106.1(4) . . ?
C86 C84 H84 108.8 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N5 N4 N3 108.1(6) . . ?
N4 N5 C73 108.0(6) . . ?
N5A N4A N3 105.5(6) . . ?
N4A N5A C73 109.5(6) . . ?
C54 C55A H55D 109.5 . . ?
C54 C55A H55E 109.5 . . ?
C54 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.174 0.750 339 52 ' '
2 0.500 0.326 0.250 339 52 ' '
3 0.250 0.250 0.500 7 0 ' '
4 0.750 0.250 0.000 7 0 ' '
5 0.500 0.674 0.750 339 52 ' '
6 0.000 0.826 0.250 339 52 ' '
7 0.250 0.750 0.000 7 0 ' '
8 0.750 0.750 0.500 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
