# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_02_a
_database_code_depnum_ccdc_archive 'CCDC 2394489'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C116 H140 N28 O12 P4 Pt2, 2(O4 S), 2(C2 H6 O S), 6(H2 O), 2(C3 H6 O)'
_chemical_formula_sum            'C124 H144 N28 O30 P4 Pt2 S6'
_chemical_formula_weight         3213.08
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.2459 5.8220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.9105(15)
_cell_length_b                   42.714(4)
_cell_length_c                   16.6461(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14156.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6802
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      51.14
_cell_measurement_theta_min      4.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.844
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.6649.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       Block
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.7503
_exptl_transmission_factor_min   0.4989
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29659
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        48.900
_diffrn_reflns_theta_max         48.900
_diffrn_reflns_theta_min         4.045
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6695
_reflns_number_total             10140
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -2.408
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.000198(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         10140
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1069P)²+29.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(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
 S2-O14
 1.45 with sigma of 0.02
 S2-C62
 1.82 with sigma of 0.02
 S2-C63
 1.82 with sigma of 0.02
 C61-C59
 2.53 with sigma of 0.02
 O15-C59
 2.18 with sigma of 0.02
 O15-C61
 2.18 with sigma of 0.02
 C60-C61
 1.365 with sigma of 0.02
 C60-C59
 1.365 with sigma of 0.02
 O15-C60
 1.34 with sigma of 0.02
3. Rigid bond restraints
 O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O11: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Free rotating group:
 O11(H11B,H11C), O12(H12A,H12B), O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C47(H47A,H47B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C57(H57A,H57B)
5.c Aromatic/amide H refined with riding coordinates:
 N12(H12), N3(H3), N13(H13), N5(H5), N2(H2), N4(H4), C44(H44), C46(H46),
 C45(H45), C5(H5A), N6(H6), N11(H11), C2(H2A), C1(H1), N7(H7), N9(H9), C43(H43),
  N8(H8), N10(H10), C10(H10A), C8(H8A), C18(H18), C4(H4A), C39(H39), C16(H16),
 C11(H11A), C17(H17), C9(H9A), C37(H37), C15(H15), C38(H38), C36(H36), C32(H32),
  C29(H29), C25(H25), C31(H31), C30(H30), C24(H24), C22(H22), C23(H23)
5.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C), C62(H62A,
 H62B,H62C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt01 Pt 0.55108(2) 0.83425(2) 0.32534(2) 0.03667(7) Uani 1 1 d . . . . .
P2 P 0.44974(7) 0.83666(3) 0.26066(11) 0.0451(5) Uani 1 1 d . . . . .
P1 P 0.54016(7) 0.87876(4) 0.40020(10) 0.0445(4) Uani 1 1 d . . . . .
S1 S 0.52615(8) 0.63152(4) 0.30663(11) 0.0518(5) Uani 1 1 d . . . . .
O6 O 0.72326(19) 0.70138(9) 0.1594(2) 0.0469(12) Uani 1 1 d . . . . .
O1 O 0.64602(18) 0.73429(9) 0.4853(3) 0.0502(12) Uani 1 1 d . . . . .
N1 N 0.8515(2) 0.67209(10) 0.3671(3) 0.0409(13) Uani 1 1 d . . . . .
N14 N 0.5684(2) 0.78992(10) 0.2732(3) 0.0354(12) Uani 1 1 d . . . . .
O2 O 0.3817(2) 0.73386(10) 0.3216(2) 0.0562(13) Uani 1 1 d . . . . .
N12 N 0.6706(2) 0.65413(11) 0.1658(3) 0.0397(13) Uani 1 1 d . . . . .
H12 H 0.631832 0.644943 0.175099 0.048 Uiso 1 1 calc R U . . .
N3 N 0.5485(2) 0.70793(12) 0.4571(3) 0.0436(14) Uani 1 1 d . . . . .
H3 H 0.532847 0.691195 0.432606 0.052 Uiso 1 1 calc R U . . .
O5 O 0.7680(2) 0.57051(11) 0.3211(3) 0.0643(15) Uani 1 1 d . . . . .
N13 N 0.6151(2) 0.69808(10) 0.2063(3) 0.0395(13) Uani 1 1 d . . . . .
H13 H 0.581817 0.684889 0.214162 0.047 Uiso 1 1 calc R U . . .
N5 N 0.3592(2) 0.68223(12) 0.3050(3) 0.0479(15) Uani 1 1 d . . . . .
H5 H 0.365779 0.663473 0.325442 0.058 Uiso 1 1 calc R U . . .
N2 N 0.6480(2) 0.68802(11) 0.4146(3) 0.0431(14) Uani 1 1 d . . . . .
H2 H 0.621405 0.673513 0.394730 0.052 Uiso 1 1 calc R U . . .
O10 O 0.4627(2) 0.61743(11) 0.3343(3) 0.0640(15) Uani 1 1 d . . . . .
N4 N 0.4150(2) 0.69934(11) 0.4164(3) 0.0471(15) Uani 1 1 d . . . . .
H4 H 0.424073 0.679602 0.427048 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6225(3) 0.78411(13) 0.2262(3) 0.0367(15) Uani 1 1 d . . . . .
H44 H 0.648591 0.801425 0.208668 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5325(3) 0.76477(13) 0.2976(3) 0.0371(15) Uani 1 1 d . . . . .
H46 H 0.495208 0.767956 0.332217 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5480(2) 0.73490(12) 0.2744(3) 0.0337(15) Uani 1 1 d . . . . .
H45 H 0.520413 0.717946 0.290926 0.040 Uiso 1 1 calc R U . . .
O3 O 0.3146(2) 0.59871(10) 0.1414(3) 0.0770(16) Uani 1 1 d . . . . .
O9 O 0.5713(3) 0.63597(14) 0.3698(4) 0.0917(19) Uani 1 1 d . . . . .
C5 C 0.8324(3) 0.69641(12) 0.4133(3) 0.0397(16) Uani 1 1 d . . . . .
H5A H 0.866620 0.709516 0.434443 0.048 Uiso 1 1 calc R U . . .
N6 N 0.3801(3) 0.63770(11) 0.1822(3) 0.0531(16) Uani 1 1 d . . . . .
H6 H 0.419427 0.642803 0.202389 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6039(3) 0.72933(12) 0.2267(3) 0.0339(15) Uani 1 1 d . . . . .
N11 N 0.6914(2) 0.59496(11) 0.2385(3) 0.0506(15) Uani 1 1 d . . . . .
H11 H 0.648929 0.600438 0.234655 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7345(2) 0.65877(13) 0.3539(3) 0.0363(15) Uani 1 1 d . . . . .
H2A H 0.701355 0.644854 0.333616 0.044 Uiso 1 1 calc R U . . .
O8 O 0.5545(2) 0.61074(13) 0.2453(3) 0.0806(18) Uani 1 1 d . . . . .
C1 C 0.8017(3) 0.65381(14) 0.3375(3) 0.0410(16) Uani 1 1 d . . . . .
H1 H 0.813579 0.636739 0.303755 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7160(3) 0.68439(12) 0.4005(3) 0.0341(14) Uani 1 1 d . . . . .
N7 N 0.4226(3) 0.58797(11) 0.1717(3) 0.0574(17) Uani 1 1 d . . . . .
H7 H 0.462947 0.595510 0.181170 0.069 Uiso 1 1 calc R U . . .
O7 O 0.5115(2) 0.66037(11) 0.2624(4) 0.105(2) Uani 1 1 d . . . . .
N9 N 0.5319(3) 0.55144(12) 0.4054(3) 0.0585(17) Uani 1 1 d . . . . .
H9 H 0.512170 0.568822 0.421246 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6419(3) 0.75453(12) 0.2022(3) 0.0346(15) Uani 1 1 d . . . . .
H43 H 0.680588 0.751627 0.169651 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5007(3) 0.72795(14) 0.4930(3) 0.0389(16) Uani 1 1 d . . . . .
N8 N 0.4553(3) 0.54873(13) 0.3009(4) 0.0596(17) Uani 1 1 d . . . . .
H8 H 0.438449 0.566361 0.319415 0.072 Uiso 1 1 calc R U . . .
N10 N 0.6560(3) 0.56847(12) 0.3504(3) 0.0614(17) Uani 1 1 d . . . . .
H10 H 0.617258 0.576733 0.336519 0.074 Uiso 1 1 calc R U . . .
C13 C 0.3837(3) 0.70733(14) 0.3460(3) 0.0401(16) Uani 1 1 d . . . . .
C40 C 0.7252(3) 0.63504(13) 0.1425(4) 0.0431(17) Uani 1 1 d . . . . .
C41 C 0.6740(3) 0.68596(13) 0.1748(3) 0.0345(15) Uani 1 1 d . . . . .
C10 C 0.4009(3) 0.76391(16) 0.5655(4) 0.0531(19) Uani 1 1 d . . . . .
H10A H 0.366825 0.776201 0.589970 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7347(3) 0.60528(13) 0.1782(3) 0.0455(18) Uani 1 1 d . . . . .
C49 C 0.4062(3) 0.87366(13) 0.2558(4) 0.0505(18) Uani 1 1 d . . . . .
H49A H 0.394739 0.880251 0.311141 0.061 Uiso 1 1 calc R U . . .
H49B H 0.437117 0.889533 0.233239 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4329(3) 0.72337(15) 0.4727(4) 0.0459(17) Uani 1 1 d . . . . .
C14 C 0.3236(3) 0.68451(13) 0.2312(4) 0.0440(17) Uani 1 1 d . . . . .
C8 C 0.5178(3) 0.75026(15) 0.5491(3) 0.0456(17) Uani 1 1 d . . . . .
H8A H 0.563501 0.753542 0.563315 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6173(3) 0.71193(13) 0.4566(3) 0.0392(16) Uani 1 1 d . . . . .
C18 C 0.2952(3) 0.66338(14) 0.1016(4) 0.0512(19) Uani 1 1 d . . . . .
H18 H 0.301937 0.648022 0.061127 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7670(2) 0.70366(13) 0.4321(3) 0.0376(16) Uani 1 1 d . . . . .
H4A H 0.756559 0.721082 0.465270 0.045 Uiso 1 1 calc R U . . .
O4 O 0.5300(3) 0.50899(13) 0.3223(3) 0.0956(19) Uani 1 1 d . . . . .
C19 C 0.3321(3) 0.66202(13) 0.1709(4) 0.0461(18) Uani 1 1 d . . . . .
C39 C 0.7690(3) 0.64400(15) 0.0819(4) 0.0527(19) Uani 1 1 d . . . . .
H39 H 0.762354 0.663759 0.056915 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3694(3) 0.60801(15) 0.1644(4) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.2389(3) 0.70905(15) 0.1497(4) 0.0498(18) Uani 1 1 d . . . . .
H16 H 0.206838 0.725254 0.142254 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3856(3) 0.74183(15) 0.5104(4) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.339696 0.738863 0.496794 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2478(3) 0.68693(15) 0.0895(4) 0.0519(19) Uani 1 1 d . . . . .
H17 H 0.222229 0.687820 0.041357 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4628(3) 0.82628(16) 0.1560(4) 0.057(2) Uani 1 1 d . . . . .
H47A H 0.478791 0.804373 0.152872 0.069 Uiso 1 1 calc R U . . .
H47B H 0.419403 0.827549 0.127145 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4669(3) 0.76798(16) 0.5848(4) 0.0533(19) Uani 1 1 d . . . . .
H9A H 0.478661 0.783303 0.623754 0.064 Uiso 1 1 calc R U . . .
C37 C 0.8318(3) 0.59700(15) 0.0917(4) 0.0547(19) Uani 1 1 d . . . . .
H37 H 0.868861 0.584323 0.076315 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2757(3) 0.70808(14) 0.2202(4) 0.0454(17) Uani 1 1 d . . . . .
H15 H 0.268458 0.723318 0.260832 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6542(3) 0.54859(14) 0.4173(4) 0.0525(19) Uani 1 1 d . . . . .
C38 C 0.8220(3) 0.62552(15) 0.0561(4) 0.057(2) Uani 1 1 d . . . . .
H38 H 0.850879 0.632508 0.014357 0.068 Uiso 1 1 calc R U . . .
C51 C 0.3867(3) 0.80884(15) 0.2929(4) 0.058(2) Uani 1 1 d . . . . .
H51A H 0.346335 0.811405 0.258716 0.070 Uiso 1 1 calc R U . . .
H51B H 0.404119 0.787407 0.284131 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7096(3) 0.57683(14) 0.3038(4) 0.0523(19) Uani 1 1 d . . . . .
C53 C 0.5225(4) 0.91535(14) 0.3457(4) 0.061(2) Uani 1 1 d . . . . .
H53A H 0.474113 0.916099 0.332057 0.073 Uiso 1 1 calc R U . . .
H53B H 0.532371 0.933348 0.381298 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5639(4) 0.91850(16) 0.2683(5) 0.074(3) Uani 1 1 d . . . . .
H54A H 0.611850 0.918519 0.281661 0.112 Uiso 1 1 calc R U . . .
H54B H 0.552286 0.938155 0.241312 0.112 Uiso 1 1 calc R U . . .
H54C H 0.554024 0.900850 0.232639 0.112 Uiso 1 1 calc R U . . .
C50 C 0.3417(3) 0.87342(17) 0.2054(5) 0.079(2) Uani 1 1 d . . . . .
H50A H 0.350686 0.863511 0.153429 0.118 Uiso 1 1 calc R U . . .
H50B H 0.326445 0.894971 0.196845 0.118 Uiso 1 1 calc R U . . .
H50C H 0.306815 0.861622 0.233837 0.118 Uiso 1 1 calc R U . . .
C48 C 0.5131(4) 0.84742(18) 0.1153(4) 0.074(2) Uani 1 1 d . . . . .
H48A H 0.519546 0.840573 0.059645 0.112 Uiso 1 1 calc R U . . .
H48B H 0.555999 0.846416 0.144006 0.112 Uiso 1 1 calc R U . . .
H48C H 0.496355 0.868998 0.115797 0.112 Uiso 1 1 calc R U . . .
C55 C 0.6161(3) 0.88807(16) 0.4581(4) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.631760 0.868752 0.485126 0.077 Uiso 1 1 calc R U . . .
H55B H 0.651764 0.894629 0.420172 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5899(3) 0.54009(15) 0.4460(4) 0.055(2) Uani 1 1 d . . . . .
C36 C 0.7880(3) 0.58675(15) 0.1499(4) 0.0506(18) Uani 1 1 d . . . . .
H36 H 0.793905 0.566388 0.171672 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7109(4) 0.53679(17) 0.4553(4) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.754398 0.541697 0.435653 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5075(4) 0.53526(15) 0.3424(4) 0.061(2) Uani 1 1 d . . . . .
C57 C 0.4764(3) 0.87373(16) 0.4750(4) 0.065(2) Uani 1 1 d . . . . .
H57A H 0.472357 0.893232 0.506791 0.078 Uiso 1 1 calc R U . . .
H57B H 0.432764 0.869946 0.448208 0.078 Uiso 1 1 calc R U . . .
C52 C 0.3659(4) 0.81213(18) 0.3808(5) 0.081(3) Uani 1 1 d . . . . .
H52A H 0.345679 0.832778 0.389366 0.121 Uiso 1 1 calc R U . . .
H52B H 0.405583 0.809919 0.415215 0.121 Uiso 1 1 calc R U . . .
H52C H 0.333210 0.795814 0.394258 0.121 Uiso 1 1 calc R U . . .
C26 C 0.4271(3) 0.53610(16) 0.2308(4) 0.062(2) Uani 1 1 d . . . . .
C56 C 0.6077(4) 0.91373(18) 0.5217(5) 0.080(3) Uani 1 1 d . . . . .
H56A H 0.587576 0.932316 0.496883 0.121 Uiso 1 1 calc R U . . .
H56B H 0.651675 0.919163 0.544057 0.121 Uiso 1 1 calc R U . . .
H56C H 0.578333 0.906123 0.564730 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4137(4) 0.55589(17) 0.1645(4) 0.065(2) Uani 1 1 d . . . . .
C58 C 0.4916(4) 0.8466(2) 0.5314(4) 0.082(3) Uani 1 1 d . . . . .
H58A H 0.505666 0.828319 0.499912 0.123 Uiso 1 1 calc R U . . .
H58B H 0.451233 0.841343 0.562256 0.123 Uiso 1 1 calc R U . . .
H58C H 0.527756 0.852561 0.568287 0.123 Uiso 1 1 calc R U . . .
C29 C 0.5859(4) 0.52157(17) 0.5141(4) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.542883 0.516384 0.534889 0.086 Uiso 1 1 calc R U . . .
C25 C 0.4095(4) 0.50396(17) 0.2271(5) 0.080(3) Uani 1 1 d . . . . .
H25 H 0.416371 0.490902 0.272563 0.096 Uiso 1 1 calc R U . . .
C31 C 0.7034(4) 0.51792(17) 0.5216(4) 0.073(2) Uani 1 1 d . . . . .
H31 H 0.742134 0.509678 0.547213 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6407(4) 0.51072(19) 0.5516(4) 0.078(2) Uani 1 1 d . . . . .
H30 H 0.636481 0.498170 0.598395 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3826(5) 0.49172(19) 0.1583(5) 0.099(3) Uani 1 1 d . . . . .
H24 H 0.372091 0.470052 0.155829 0.119 Uiso 1 1 calc R U . . .
C22 C 0.3866(4) 0.54265(18) 0.0939(5) 0.091(3) Uani 1 1 d . . . . .
H22 H 0.379569 0.555470 0.048035 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3703(4) 0.51109(17) 0.0908(5) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.350897 0.502493 0.043566 0.113 Uiso 1 1 calc R U . . .
C63 C 0.2135(7) 0.5749(3) -0.0021(7) 0.205(8) Uani 1 1 d D . . . .
H63A H 0.187543 0.589277 0.031740 0.307 Uiso 1 1 calc R U . . .
H63B H 0.246332 0.563729 0.031098 0.307 Uiso 1 1 calc R U . . .
H63C H 0.183032 0.559775 -0.027275 0.307 Uiso 1 1 calc R U . . .
S2 S 0.2588(2) 0.59788(14) -0.0827(3) 0.242(3) Uani 1 1 d D . . . .
C62 C 0.2051(6) 0.5817(5) -0.1629(7) 0.332(14) Uani 1 1 d D . . . .
H62A H 0.165038 0.572206 -0.139051 0.497 Uiso 1 1 calc R U . . .
H62B H 0.230190 0.565780 -0.192883 0.497 Uiso 1 1 calc R U . . .
H62C H 0.191669 0.598562 -0.199502 0.497 Uiso 1 1 calc R U . . .
O14 O 0.2162(4) 0.62483(17) -0.0601(6) 0.209(4) Uani 1 1 d D . . . .
O11 O 0.3866(5) 0.63750(14) 0.4740(4) 0.156(4) Uani 1 1 d G U . . .
H11B H 0.378843 0.647209 0.519042 0.234 Uiso 1 1 d G U . . .
H11C H 0.374795 0.618228 0.483487 0.234 Uiso 1 1 d G U . . .
O12 O 0.4510(6) 0.5809(3) 0.5242(8) 0.295(7) Uani 1 1 d G . . . .
H12A H 0.429539 0.568640 0.491267 0.443 Uiso 1 1 d G U . . .
H12B H 0.419501 0.591064 0.549281 0.443 Uiso 1 1 d G U . . .
O13 O 0.5885(7) 0.4498(2) 0.3493(10) 0.314(8) Uani 1 1 d G . . . .
H13A H 0.609745 0.466317 0.332247 0.471 Uiso 1 1 d G U . . .
H13B H 0.617368 0.440295 0.380010 0.471 Uiso 1 1 d G U . . .
C60 C 0.3703(4) 0.97865(15) 0.3331(5) 0.087(3) Uani 1 1 d D . . . .
C59 C 0.4143(6) 0.9936(3) 0.3810(8) 0.439(16) Uani 1 1 d D . . . .
H59A H 0.408334 0.986580 0.436527 0.658 Uiso 1 1 calc R U . . .
H59B H 0.406369 1.016261 0.377904 0.658 Uiso 1 1 calc R U . . .
H59C H 0.460214 0.989027 0.363366 0.658 Uiso 1 1 calc R U . . .
C61 C 0.3136(5) 0.9894(3) 0.2915(7) 0.470(14) Uani 1 1 d D . . . .
H61A H 0.274003 0.977604 0.309171 0.705 Uiso 1 1 calc R U . . .
H61B H 0.320179 0.986325 0.233730 0.705 Uiso 1 1 calc R U . . .
H61C H 0.306957 1.011683 0.302712 0.705 Uiso 1 1 calc R U . . .
O15 O 0.3501(5) 0.9514(2) 0.3631(9) 0.402(11) Uani 1 1 d D . . . .


_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
Pt01 P2 2.2894(16) . ?
Pt01 P1 2.2836(16) . ?
Pt01 N1 2.079(5) 2_665 ?
Pt01 N14 2.111(4) . ?
P2 C49 1.804(6) . ?
P2 C47 1.816(7) . ?
P2 C51 1.810(6) . ?
P1 C53 1.841(7) . ?
P1 C55 1.837(7) . ?
P1 C57 1.791(7) . ?
S1 O10 1.473(5) . ?
S1 O9 1.397(6) . ?
S1 O8 1.466(6) . ?
S1 O7 1.464(6) . ?
O6 C41 1.209(6) . ?
O1 C6 1.211(7) . ?
N1 C5 1.347(7) . ?
N1 C1 1.355(7) . ?
N14 C44 1.354(7) . ?
N14 C46 1.353(7) . ?
O2 C13 1.204(7) . ?
N12 H12 0.8800 . ?
N12 C40 1.412(7) . ?
N12 C41 1.370(7) . ?
N3 H3 0.8800 . ?
N3 C7 1.412(7) . ?
N3 C6 1.381(6) . ?
O5 C34 1.227(7) . ?
N13 H13 0.8800 . ?
N13 C42 1.395(7) . ?
N13 C41 1.384(7) . ?
N5 H5 0.8800 . ?
N5 C13 1.361(8) . ?
N5 C14 1.422(7) . ?
N2 H2 0.8800 . ?
N2 C3 1.383(7) . ?
N2 C6 1.380(7) . ?
N4 H4 0.8800 . ?
N4 C13 1.371(7) . ?
N4 C12 1.434(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.368(7) . ?
C45 H45 0.9500 . ?
C45 C42 1.387(7) . ?
O3 C20 1.223(8) . ?
C5 H5A 0.9500 . ?
C5 C4 1.373(7) . ?
N6 H6 0.8800 . ?
N6 C19 1.423(8) . ?
N6 C20 1.320(8) . ?
C42 C43 1.378(7) . ?
N11 H11 0.8800 . ?
N11 C35 1.395(7) . ?
N11 C34 1.383(8) . ?
C2 H2A 0.9500 . ?
C2 C1 1.382(8) . ?
C2 C3 1.391(8) . ?
C1 H1 0.9500 . ?
C3 C4 1.409(7) . ?
N7 H7 0.8800 . ?
N7 C20 1.367(8) . ?
N7 C21 1.387(8) . ?
N9 H9 0.8800 . ?
N9 C28 1.424(8) . ?
N9 C27 1.347(9) . ?
C43 H43 0.9500 . ?
C7 C12 1.406(8) . ?
C7 C8 1.377(8) . ?
N8 H8 0.8800 . ?
N8 C27 1.375(9) . ?
N8 C26 1.402(9) . ?
N10 H10 0.8800 . ?
N10 C33 1.400(8) . ?
N10 C34 1.367(8) . ?
C40 C35 1.416(8) . ?
C40 C39 1.388(8) . ?
C10 H10A 0.9500 . ?
C10 C11 1.350(9) . ?
C10 C9 1.365(9) . ?
C35 C36 1.405(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.533(9) . ?
C12 C11 1.379(8) . ?
C14 C19 1.399(8) . ?
C14 C15 1.398(8) . ?
C8 H8A 0.9500 . ?
C8 C9 1.397(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(9) . ?
C18 C17 1.394(9) . ?
C4 H4A 0.9500 . ?
O4 C27 1.253(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(9) . ?
C16 C15 1.384(8) . ?
C11 H11A 0.9500 . ?
C17 H17 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.509(10) . ?
C9 H9A 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.369(9) . ?
C37 C36 1.375(9) . ?
C15 H15 0.9500 . ?
C33 C28 1.415(9) . ?
C33 C32 1.387(9) . ?
C38 H38 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.528(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.536(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.533(10) . ?
C28 C29 1.384(10) . ?
C36 H36 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.374(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.523(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C26 C21 1.415(10) . ?
C26 C25 1.418(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C21 C22 1.411(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.341(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(10) . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.417(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(10) . ?
C23 H23 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 S2 1.892(11) . ?
S2 C62 1.845(12) . ?
S2 O14 1.479(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O11 H11B 0.8699 . ?
O11 H11C 0.8704 . ?
O12 H12A 0.8686 . ?
O12 H12B 0.8699 . ?
O13 H13A 0.8699 . ?
O13 H13B 0.8698 . ?
C60 C59 1.346(11) . ?
C60 C61 1.401(11) . ?
C60 O15 1.329(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
P1 Pt01 P2 97.77(6) . . ?
N1 Pt01 P2 170.33(14) 2_665 . ?
N1 Pt01 P1 90.86(13) 2_665 . ?
N1 Pt01 N14 82.41(16) 2_665 . ?
N14 Pt01 P2 89.49(12) . . ?
N14 Pt01 P1 170.58(13) . . ?
C49 P2 Pt01 118.9(2) . . ?
C49 P2 C47 103.9(3) . . ?
C49 P2 C51 104.8(3) . . ?
C47 P2 Pt01 108.3(2) . . ?
C51 P2 Pt01 116.3(2) . . ?
C51 P2 C47 102.9(3) . . ?
C53 P1 Pt01 117.2(2) . . ?
C55 P1 Pt01 112.8(2) . . ?
C55 P1 C53 103.4(3) . . ?
C57 P1 Pt01 110.3(2) . . ?
C57 P1 C53 108.0(3) . . ?
C57 P1 C55 104.2(3) . . ?
O9 S1 O10 111.8(3) . . ?
O9 S1 O8 111.0(3) . . ?
O9 S1 O7 113.1(4) . . ?
O8 S1 O10 107.5(3) . . ?
O7 S1 O10 109.3(3) . . ?
O7 S1 O8 103.7(4) . . ?
C5 N1 Pt01 123.7(4) . 2_665 ?
C5 N1 C1 116.5(5) . . ?
C1 N1 Pt01 119.0(4) . 2_665 ?
C44 N14 Pt01 122.1(3) . . ?
C46 N14 Pt01 120.2(4) . . ?
C46 N14 C44 116.6(5) . . ?
C40 N12 H12 117.8 . . ?
C41 N12 H12 117.8 . . ?
C41 N12 C40 124.4(5) . . ?
C7 N3 H3 116.7 . . ?
C6 N3 H3 116.7 . . ?
C6 N3 C7 126.6(5) . . ?
C42 N13 H13 117.1 . . ?
C41 N13 H13 117.1 . . ?
C41 N13 C42 125.8(4) . . ?
C13 N5 H5 118.1 . . ?
C13 N5 C14 123.9(5) . . ?
C14 N5 H5 118.1 . . ?
C3 N2 H2 116.5 . . ?
C6 N2 H2 116.5 . . ?
C6 N2 C3 127.1(5) . . ?
C13 N4 H4 120.2 . . ?
C13 N4 C12 119.5(5) . . ?
C12 N4 H4 120.2 . . ?
N14 C44 H44 118.0 . . ?
N14 C44 C43 123.9(5) . . ?
C43 C44 H44 118.0 . . ?
N14 C46 H46 118.8 . . ?
N14 C46 C45 122.5(5) . . ?
C45 C46 H46 118.8 . . ?
C46 C45 H45 119.9 . . ?
C46 C45 C42 120.2(5) . . ?
C42 C45 H45 119.9 . . ?
N1 C5 H5A 117.6 . . ?
N1 C5 C4 124.8(5) . . ?
C4 C5 H5A 117.6 . . ?
C19 N6 H6 117.8 . . ?
C20 N6 H6 117.8 . . ?
C20 N6 C19 124.3(5) . . ?
C45 C42 N13 115.6(5) . . ?
C43 C42 N13 126.0(5) . . ?
C43 C42 C45 118.4(5) . . ?
C35 N11 H11 117.3 . . ?
C34 N11 H11 117.3 . . ?
C34 N11 C35 125.5(5) . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.2(5) . . ?
C3 C2 H2A 120.4 . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
N2 C3 C2 116.3(5) . . ?
N2 C3 C4 125.2(5) . . ?
C2 C3 C4 118.5(5) . . ?
C20 N7 H7 119.6 . . ?
C20 N7 C21 120.8(6) . . ?
C21 N7 H7 119.6 . . ?
C28 N9 H9 120.4 . . ?
C27 N9 H9 120.4 . . ?
C27 N9 C28 119.2(6) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 C44 118.4(5) . . ?
C42 C43 H43 120.8 . . ?
C12 C7 N3 117.5(5) . . ?
C8 C7 N3 122.6(5) . . ?
C8 C7 C12 119.8(5) . . ?
C27 N8 H8 118.0 . . ?
C27 N8 C26 124.0(6) . . ?
C26 N8 H8 118.0 . . ?
C33 N10 H10 115.5 . . ?
C34 N10 H10 115.5 . . ?
C34 N10 C33 129.0(6) . . ?
O2 C13 N5 124.1(5) . . ?
O2 C13 N4 122.5(5) . . ?
N5 C13 N4 113.3(5) . . ?
N12 C40 C35 120.4(5) . . ?
C39 C40 N12 121.6(5) . . ?
C39 C40 C35 117.9(5) . . ?
O6 C41 N12 123.9(5) . . ?
O6 C41 N13 124.3(5) . . ?
N12 C41 N13 111.8(4) . . ?
C11 C10 H10A 121.1 . . ?
C11 C10 C9 117.8(6) . . ?
C9 C10 H10A 121.1 . . ?
N11 C35 C40 120.2(5) . . ?
N11 C35 C36 122.0(5) . . ?
C36 C35 C40 117.8(5) . . ?
P2 C49 H49A 108.5 . . ?
P2 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 P2 114.9(4) . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C7 C12 N4 119.6(5) . . ?
C11 C12 N4 122.5(5) . . ?
C11 C12 C7 117.8(6) . . ?
C19 C14 N5 120.8(5) . . ?
C15 C14 N5 120.2(5) . . ?
C15 C14 C19 118.9(6) . . ?
C7 C8 H8A 120.5 . . ?
C7 C8 C9 118.9(5) . . ?
C9 C8 H8A 120.5 . . ?
O1 C6 N3 124.3(5) . . ?
O1 C6 N2 125.1(5) . . ?
N2 C6 N3 110.5(5) . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 121.1(6) . . ?
C17 C18 H18 119.5 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 H4A 121.1 . . ?
C3 C4 H4A 121.1 . . ?
C14 C19 N6 119.2(5) . . ?
C18 C19 N6 120.2(6) . . ?
C18 C19 C14 120.6(5) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 C40 123.2(6) . . ?
C38 C39 H39 118.4 . . ?
O3 C20 N6 121.8(6) . . ?
O3 C20 N7 121.0(6) . . ?
N6 C20 N7 117.2(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(6) . . ?
C10 C11 C12 123.7(6) . . ?
C10 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C18 C17 H17 120.9 . . ?
C16 C17 C18 118.2(6) . . ?
C16 C17 H17 120.9 . . ?
P2 C47 H47A 109.1 . . ?
P2 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 P2 112.3(5) . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C10 C9 C8 121.9(6) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C38 C37 H37 120.1 . . ?
C38 C37 C36 119.8(6) . . ?
C36 C37 H37 120.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
N10 C33 C28 116.6(6) . . ?
C32 C33 N10 124.2(6) . . ?
C32 C33 C28 119.2(6) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.8(6) . . ?
C37 C38 H38 120.6 . . ?
P2 C51 H51A 108.7 . . ?
P2 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 P2 114.3(5) . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
O5 C34 N11 123.8(6) . . ?
O5 C34 N10 123.2(6) . . ?
N10 C34 N11 112.9(5) . . ?
P1 C53 H53A 109.1 . . ?
P1 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 P1 112.6(5) . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P1 C55 H55A 108.5 . . ?
P1 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 P1 115.2(5) . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C33 C28 N9 119.1(6) . . ?
C29 C28 N9 122.5(6) . . ?
C29 C28 C33 118.4(6) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(6) . . ?
C37 C36 H36 118.8 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
N9 C27 N8 116.7(6) . . ?
O4 C27 N9 122.6(7) . . ?
O4 C27 N8 120.7(6) . . ?
P1 C57 H57A 109.2 . . ?
P1 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 P1 112.3(5) . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C26 C21 119.6(6) . . ?
N8 C26 C25 120.5(6) . . ?
C21 C26 C25 119.9(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C21 C26 119.9(6) . . ?
N7 C21 C22 121.1(6) . . ?
C22 C21 C26 118.8(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.1(7) . . ?
C30 C29 H29 118.9 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25 119.9 . . ?
C32 C31 H31 119.3 . . ?
C32 C31 C30 121.3(7) . . ?
C30 C31 H31 119.3 . . ?
C29 C30 C31 119.4(7) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(8) . . ?
C23 C24 H24 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(8) . . ?
C23 C22 H22 119.7 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(8) . . ?
C22 C23 H23 120.1 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
S2 C63 H63A 109.5 . . ?
S2 C63 H63B 109.5 . . ?
S2 C63 H63C 109.5 . . ?
C62 S2 C63 92.5(7) . . ?
O14 S2 C63 87.1(6) . . ?
O14 S2 C62 98.2(7) . . ?
S2 C62 H62A 109.5 . . ?
S2 C62 H62B 109.5 . . ?
S2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H11B O11 H11C 104.3 . . ?
H12A O12 H12B 104.5 . . ?
H13A O13 H13B 104.4 . . ?
C59 C60 C61 131.3(9) . . ?
O15 C60 C59 113.0(9) . . ?
O15 C60 C61 103.2(8) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
Pt01 P2 C49 C50 175.2(4) . . . . ?
Pt01 P2 C47 C48 -58.0(5) . . . . ?
Pt01 P2 C51 C52 61.5(5) . . . . ?
Pt01 P1 C53 C54 -41.9(5) . . . . ?
Pt01 P1 C55 C56 -168.5(5) . . . . ?
Pt01 P1 C57 C58 58.9(6) . . . . ?
Pt01 N1 C5 C4 170.1(4) 2_665 . . . ?
Pt01 N1 C1 C2 -171.7(4) 2_665 . . . ?
Pt01 N14 C44 C43 168.6(4) . . . . ?
Pt01 N14 C46 C45 -170.5(4) . . . . ?
N1 C5 C4 C3 -0.4(9) . . . . ?
N14 C44 C43 C42 0.7(8) . . . . ?
N14 C46 C45 C42 2.8(8) . . . . ?
N12 C40 C35 N11 -2.0(9) . . . . ?
N12 C40 C35 C36 177.0(5) . . . . ?
N12 C40 C39 C38 -178.2(6) . . . . ?
N3 C7 C12 N4 -1.0(8) . . . . ?
N3 C7 C12 C11 177.0(5) . . . . ?
N3 C7 C8 C9 -176.6(5) . . . . ?
N13 C42 C43 C44 178.1(5) . . . . ?
N5 C14 C19 N6 -3.7(8) . . . . ?
N5 C14 C19 C18 176.6(5) . . . . ?
N5 C14 C15 C16 -176.7(5) . . . . ?
N2 C3 C4 C5 178.7(5) . . . . ?
N4 C12 C11 C10 177.8(6) . . . . ?
C44 N14 C46 C45 -2.1(8) . . . . ?
C46 N14 C44 C43 0.4(8) . . . . ?
C46 C45 C42 N13 -179.9(5) . . . . ?
C46 C45 C42 C43 -1.5(8) . . . . ?
C45 C42 C43 C44 -0.1(8) . . . . ?
C5 N1 C1 C2 -1.3(8) . . . . ?
C42 N13 C41 O6 -1.6(9) . . . . ?
C42 N13 C41 N12 176.3(5) . . . . ?
N11 C35 C36 C37 -178.5(6) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C1 N1 C5 C4 0.2(8) . . . . ?
C1 C2 C3 N2 180.0(5) . . . . ?
C1 C2 C3 C4 -2.6(8) . . . . ?
C3 N2 C6 O1 2.9(9) . . . . ?
C3 N2 C6 N3 179.0(5) . . . . ?
C3 C2 C1 N1 2.6(9) . . . . ?
N7 C21 C22 C23 -172.1(7) . . . . ?
N9 C28 C29 C30 179.3(7) . . . . ?
C7 N3 C6 O1 -2.7(9) . . . . ?
C7 N3 C6 N2 -178.9(5) . . . . ?
C7 C12 C11 C10 -0.1(10) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
N8 C26 C21 N7 -5.9(10) . . . . ?
N8 C26 C21 C22 178.7(7) . . . . ?
N8 C26 C25 C24 -179.4(7) . . . . ?
N10 C33 C28 N9 1.2(9) . . . . ?
N10 C33 C28 C29 -177.3(6) . . . . ?
N10 C33 C32 C31 178.7(6) . . . . ?
C13 N5 C14 C19 143.1(6) . . . . ?
C13 N5 C14 C15 -41.5(8) . . . . ?
C13 N4 C12 C7 -118.7(6) . . . . ?
C13 N4 C12 C11 63.4(8) . . . . ?
C40 N12 C41 O6 4.4(8) . . . . ?
C40 N12 C41 N13 -173.5(5) . . . . ?
C40 C35 C36 C37 2.5(9) . . . . ?
C40 C39 C38 C37 0.1(10) . . . . ?
C41 N12 C40 C35 140.9(6) . . . . ?
C41 N12 C40 C39 -42.2(8) . . . . ?
C41 N13 C42 C45 -165.2(5) . . . . ?
C41 N13 C42 C43 16.5(9) . . . . ?
C35 N11 C34 O5 8.4(10) . . . . ?
C35 N11 C34 N10 -176.0(5) . . . . ?
C35 C40 C39 C38 -1.3(9) . . . . ?
C49 P2 C47 C48 69.4(5) . . . . ?
C49 P2 C51 C52 -72.0(6) . . . . ?
C12 N4 C13 O2 14.5(8) . . . . ?
C12 N4 C13 N5 -169.1(5) . . . . ?
C12 C7 C8 C9 -0.1(9) . . . . ?
C14 N5 C13 O2 -5.0(9) . . . . ?
C14 N5 C13 N4 178.7(5) . . . . ?
C8 C7 C12 N4 -177.7(5) . . . . ?
C8 C7 C12 C11 0.3(9) . . . . ?
C6 N3 C7 C12 167.0(5) . . . . ?
C6 N3 C7 C8 -16.4(9) . . . . ?
C6 N2 C3 C2 -177.8(5) . . . . ?
C6 N2 C3 C4 5.0(9) . . . . ?
C19 N6 C20 O3 -5.2(10) . . . . ?
C19 N6 C20 N7 174.1(6) . . . . ?
C19 C14 C15 C16 -1.3(8) . . . . ?
C19 C18 C17 C16 0.0(9) . . . . ?
C39 C40 C35 N11 -179.0(5) . . . . ?
C39 C40 C35 C36 0.0(9) . . . . ?
C20 N6 C19 C14 136.8(6) . . . . ?
C20 N6 C19 C18 -43.5(9) . . . . ?
C20 N7 C21 C26 -116.7(7) . . . . ?
C20 N7 C21 C22 58.6(10) . . . . ?
C11 C10 C9 C8 0.4(10) . . . . ?
C17 C18 C19 N6 179.7(5) . . . . ?
C17 C18 C19 C14 -0.6(9) . . . . ?
C17 C16 C15 C14 0.7(9) . . . . ?
C47 P2 C49 C50 54.8(6) . . . . ?
C47 P2 C51 C52 179.7(5) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
C15 C14 C19 N6 -179.1(5) . . . . ?
C15 C14 C19 C18 1.2(9) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C33 N10 C34 O5 -9.4(11) . . . . ?
C33 N10 C34 N11 174.9(6) . . . . ?
C33 C28 C29 C30 -2.3(11) . . . . ?
C33 C32 C31 C30 -0.6(11) . . . . ?
C38 C37 C36 C35 -3.8(10) . . . . ?
C51 P2 C49 C50 -52.8(6) . . . . ?
C51 P2 C47 C48 178.4(5) . . . . ?
C34 N11 C35 C40 -144.9(6) . . . . ?
C34 N11 C35 C36 36.2(9) . . . . ?
C34 N10 C33 C28 -169.9(6) . . . . ?
C34 N10 C33 C32 9.3(11) . . . . ?
C53 P1 C55 C56 63.9(6) . . . . ?
C53 P1 C57 C58 -171.9(5) . . . . ?
C55 P1 C53 C54 82.9(5) . . . . ?
C55 P1 C57 C58 -62.4(6) . . . . ?
C28 N9 C27 N8 -174.2(6) . . . . ?
C28 N9 C27 O4 6.8(10) . . . . ?
C28 C33 C32 C31 -2.1(10) . . . . ?
C28 C29 C30 C31 -0.4(12) . . . . ?
C36 C37 C38 C39 2.4(10) . . . . ?
C32 C33 C28 N9 -178.0(6) . . . . ?
C32 C33 C28 C29 3.5(10) . . . . ?
C32 C31 C30 C29 1.9(12) . . . . ?
C27 N9 C28 C33 86.8(8) . . . . ?
C27 N9 C28 C29 -94.8(8) . . . . ?
C27 N8 C26 C21 -134.9(7) . . . . ?
C27 N8 C26 C25 47.8(10) . . . . ?
C57 P1 C53 C54 -167.1(5) . . . . ?
C57 P1 C55 C56 -48.9(6) . . . . ?
C26 N8 C27 N9 175.5(6) . . . . ?
C26 N8 C27 O4 -5.5(11) . . . . ?
C26 C21 C22 C23 3.3(12) . . . . ?
C26 C25 C24 C23 -1.8(13) . . . . ?
C21 N7 C20 O3 -9.3(10) . . . . ?
C21 N7 C20 N6 171.5(6) . . . . ?
C21 C26 C25 C24 3.2(12) . . . . ?
C21 C22 C23 C24 -1.8(13) . . . . ?
C25 C26 C21 N7 171.5(7) . . . . ?
C25 C26 C21 C22 -3.9(11) . . . . ?
C25 C24 C23 C22 1.1(14) . . . . ?

_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 0.228 0.529 0.131 8.9 2.6 ?
2 0.228 0.971 0.631 8.9 2.6 ?
3 0.250 0.750 0.896 12.9 0.0 ?
4 0.250 0.750 0.396 12.9 0.2 ?
5 0.272 0.529 0.631 8.9 2.5 ?
6 0.272 0.971 0.131 8.9 2.7 ?
7 0.728 0.029 0.869 8.9 2.4 ?
8 0.728 0.471 0.369 8.9 2.6 ?
9 0.750 0.250 0.104 12.9 0.2 ?
10 0.750 0.250 0.604 12.9 0.0 ?
11 0.772 0.029 0.369 8.9 2.5 ?
12 0.772 0.471 0.869 8.9 2.6 ?

_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_01_a-sr
_database_code_depnum_ccdc_archive 'CCDC 2394994'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_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         
'C88 H116 N20 O8 P4 Pt2, 2(O4 S), 4(C3 H4 N O), 2(C3 H7 N O)'
_chemical_formula_sum            'C106 H146 N26 O22 P4 Pt2 S2'
_chemical_formula_weight         2714.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.4591(15)
_cell_length_b                   16.1609(17)
_cell_length_c                   18.985(2)
_cell_angle_alpha                91.800(4)
_cell_angle_beta                 97.120(4)
_cell_angle_gamma                105.492(4)
_cell_volume                     3939.7(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.8834
_exptl_transmission_factor_min   0.5863
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66652
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_min         2.039
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10268
_reflns_number_total             14400
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.852
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     740
_refine_ls_number_reflns         14400
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0932P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11-C46 = N11-C47 = N11-C45
 1.47 with sigma of 0.02
 O9-C45
 1.2 with sigma of 0.02
 N13-C54
 1.36 with sigma of 0.02
3. Rigid bond restraints
 C54, C51, N13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C54 \\sim C51 \\sim N13: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C54) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(N13) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C43(H43A,H43B), C33(H33A,H33B), C39(H39A,H39B), C37(H37A,
 H37B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N4(H4), N9(H9), N2(H2), N5(H5), N3(H3), N6(H6), N7(H7), C30(H30),
 C31(H31), C1(H1), C15(H15), C2AA(H2AA), C32(H32), C29(H29), C23(H23), C4(H4A),
 C22(H22), C16(H16), C5(H5A), C11(H11), C25(H25), C10(H10), C24(H24), C18(H18),
 C17(H17), C8(H8A), C9(H9A), C45(H45), C52(H52), C51(H51)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C)
;
_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
Pt1 Pt 0.62795(2) 0.82891(2) 0.30559(2) 0.039 Uani 1 1 d . . . . .
P1 P 0.62916(12) 0.82206(10) 0.18579(8) 0.047 Uani 1 1 d . . . . .
P2 P 0.58470(12) 0.95541(9) 0.31061(8) 0.046 Uani 1 1 d . . . . .
S1 S 0.42425(10) 0.72224(9) 0.71390(8) 0.045 Uani 1 1 d . . . . .
O6 O 0.4577(3) 0.8140(2) 0.7373(2) 0.042 Uani 1 1 d . . . . .
O2 O 0.5733(3) 0.8586(3) 0.9770(2) 0.057 Uani 1 1 d . . . . .
O3 O 0.0916(3) 0.8199(3) 0.7854(2) 0.062 Uani 1 1 d . . . . .
O7 O 0.3425(3) 0.6757(2) 0.7549(2) 0.049 Uani 1 1 d . . . . .
O4 O 0.0824(3) 0.4755(2) 0.6170(2) 0.054 Uani 1 1 d . . . . .
O1 O 0.8120(3) 0.8942(3) 0.6795(2) 0.066 Uani 1 1 d . . . . .
N1 N 0.6365(3) 0.8242(3) 0.4163(2) 0.041 Uani 1 1 d . . . . .
N10 N 0.3344(3) 0.2893(3) 0.6849(2) 0.039 Uani 1 1 d . . . . .
N8 N 0.1691(3) 0.6160(3) 0.6121(2) 0.042 Uani 1 1 d . . . . .
H8 H 0.230405 0.652319 0.610407 0.050 Uiso 1 1 calc R . . . .
N4 N 0.6111(3) 0.8629(3) 0.8632(2) 0.044 Uani 1 1 d . . . . .
H4 H 0.582383 0.858913 0.818533 0.052 Uiso 1 1 calc R . . . .
N9 N 0.2604(3) 0.5172(3) 0.6326(3) 0.047 Uani 1 1 d . . . . .
H9 H 0.314371 0.560742 0.628357 0.057 Uiso 1 1 calc R . . . .
N2 N 0.6575(3) 0.7951(3) 0.6355(2) 0.047 Uani 1 1 d . . . . .
H2 H 0.606412 0.754276 0.648203 0.056 Uiso 1 1 calc R . . . .
N5 N 0.4474(3) 0.8582(3) 0.8848(2) 0.044 Uani 1 1 d . . . . .
H5 H 0.432885 0.854593 0.838150 0.052 Uiso 1 1 calc R . . . .
N3 N 0.7069(3) 0.8159(3) 0.7538(2) 0.048 Uani 1 1 d . . . . .
H3 H 0.648763 0.775268 0.754683 0.058 Uiso 1 1 calc R . . . .
N6 N 0.2414(3) 0.7815(3) 0.8253(2) 0.047 Uani 1 1 d . . . . .
H6 H 0.285504 0.753971 0.812944 0.056 Uiso 1 1 calc R . . . .
O8 O 0.3828(4) 0.7106(4) 0.6374(2) 0.083 Uani 1 1 d . . . . .
N7 N 0.1481(3) 0.7261(3) 0.7190(3) 0.047 Uani 1 1 d . . . . .
H7 H 0.199733 0.702461 0.717900 0.057 Uiso 1 1 calc R . . . .
C27 C 0.1635(4) 0.5322(3) 0.6205(3) 0.043 Uani 1 1 d . . . . .
O5 O 0.5153(3) 0.6870(3) 0.7252(3) 0.080 Uani 1 1 d . . . . .
C26 C 0.0787(4) 0.6480(3) 0.6058(3) 0.041 Uani 1 1 d . . . . .
C3 C 0.6553(4) 0.8075(3) 0.5637(3) 0.042 Uani 1 1 d . . . . .
C12 C 0.7195(4) 0.8718(4) 0.8750(3) 0.044 Uani 1 1 d . . . . .
C35 C 0.5011(5) 0.7855(4) 0.1330(3) 0.060 Uani 1 1 d . . . . .
H35A H 0.463325 0.829600 0.138663 0.073 Uiso 1 1 calc R . . . .
H35B H 0.509869 0.780299 0.082230 0.073 Uiso 1 1 calc R . . . .
C28 C 0.2810(4) 0.4397(3) 0.6509(3) 0.042 Uani 1 1 d . . . . .
C30 C 0.2351(4) 0.2895(4) 0.6675(3) 0.046 Uani 1 1 d . . . . .
H30 H 0.182484 0.236828 0.667317 0.056 Uiso 1 1 calc R . . . .
C31 C 0.4057(4) 0.3634(3) 0.6853(3) 0.047 Uani 1 1 d . . . . .
H31 H 0.476536 0.363957 0.697286 0.056 Uiso 1 1 calc R . . . .
C14 C 0.3673(4) 0.8619(3) 0.9255(3) 0.038 Uani 1 1 d . . . . .
C1 C 0.7281(4) 0.8582(4) 0.4598(3) 0.045 Uani 1 1 d . . . . .
H1 H 0.787038 0.887954 0.438906 0.054 Uiso 1 1 calc R . . . .
C15 C 0.3861(4) 0.9037(4) 0.9920(3) 0.048 Uani 1 1 d . . . . .
H15 H 0.455801 0.929262 1.013381 0.057 Uiso 1 1 calc R . . . .
C13 C 0.5459(4) 0.8600(4) 0.9140(3) 0.044 Uani 1 1 d . . . . .
C2AA C 0.7396(4) 0.8516(4) 0.5316(3) 0.044 Uani 1 1 d . . . . .
H2AA H 0.804888 0.877127 0.559614 0.052 Uiso 1 1 calc R . . . .
C21 C 0.0682(4) 0.7034(3) 0.6599(3) 0.044 Uani 1 1 d . . . . .
C32 C 0.3849(4) 0.4390(4) 0.6698(3) 0.052 Uani 1 1 d . . . . .
H32 H 0.439782 0.490496 0.671675 0.062 Uiso 1 1 calc R . . . .
C43 C 0.4806(5) 0.9671(4) 0.2448(3) 0.057 Uani 1 1 d . . . . .
H43A H 0.472594 1.025919 0.251281 0.069 Uiso 1 1 calc R . . . .
H43B H 0.500350 0.960757 0.196792 0.069 Uiso 1 1 calc R . . . .
C29 C 0.2055(4) 0.3617(3) 0.6500(3) 0.043 Uani 1 1 d . . . . .
H29 H 0.133958 0.358645 0.637402 0.052 Uiso 1 1 calc R . . . .
C19 C 0.2624(4) 0.8256(4) 0.8943(3) 0.048 Uani 1 1 d . . . . .
C33 C 0.6919(5) 0.9203(4) 0.1484(3) 0.056 Uani 1 1 d . . . . .
H33A H 0.680412 0.910574 0.095914 0.068 Uiso 1 1 calc R . . . .
H33B H 0.658028 0.965067 0.160821 0.068 Uiso 1 1 calc R . . . .
C23 C -0.0955(4) 0.7064(4) 0.5964(3) 0.058 Uani 1 1 d . . . . .
H23 H -0.155349 0.727379 0.592402 0.069 Uiso 1 1 calc R . . . .
C7 C 0.7689(4) 0.8520(4) 0.8199(3) 0.051 Uani 1 1 d . . . . .
C4 C 0.5608(4) 0.7707(4) 0.5182(3) 0.048 Uani 1 1 d . . . . .
H4A H 0.501185 0.739502 0.537608 0.057 Uiso 1 1 calc R . . . .
C22 C -0.0208(4) 0.7329(4) 0.6544(4) 0.055 Uani 1 1 d . . . . .
H22 H -0.029492 0.771039 0.690761 0.066 Uiso 1 1 calc R . . . .
C16 C 0.3045(5) 0.9090(4) 1.0284(4) 0.063 Uani 1 1 d . . . . .
H16 H 0.318537 0.936918 1.074759 0.076 Uiso 1 1 calc R . . . .
C5 C 0.5549(4) 0.7798(4) 0.4468(3) 0.045 Uani 1 1 d . . . . .
H5A H 0.490928 0.753837 0.417381 0.054 Uiso 1 1 calc R . . . .
C11 C 0.7789(4) 0.9052(4) 0.9413(3) 0.053 Uani 1 1 d . . . . .
H11 H 0.746374 0.919967 0.979661 0.063 Uiso 1 1 calc R . . . .
C6 C 0.7337(4) 0.8415(4) 0.6897(3) 0.052 Uani 1 1 d . . . . .
C25 C 0.0008(4) 0.6221(4) 0.5478(3) 0.052 Uani 1 1 d . . . . .
H25 H 0.008257 0.584241 0.510789 0.062 Uiso 1 1 calc R . . . .
C10 C 0.8852(4) 0.9160(4) 0.9494(3) 0.058 Uani 1 1 d . . . . .
H10 H 0.924947 0.936180 0.994535 0.070 Uiso 1 1 calc R . . . .
C39 C 0.6913(5) 1.0518(4) 0.3055(4) 0.057 Uani 1 1 d . . . . .
H39A H 0.715480 1.049814 0.258470 0.068 Uiso 1 1 calc R . . . .
H39B H 0.664902 1.103109 0.309224 0.068 Uiso 1 1 calc R . . . .
C24 C -0.0854(5) 0.6504(4) 0.5439(3) 0.058 Uani 1 1 d . . . . .
H24 H -0.139030 0.631372 0.504716 0.070 Uiso 1 1 calc R . . . .
C36 C 0.4350(6) 0.6996(5) 0.1531(4) 0.082 Uani 1 1 d . . . . .
H36A H 0.369309 0.682225 0.120645 0.124 Uiso 1 1 calc GR . . . .
H36B H 0.420387 0.705405 0.201995 0.124 Uiso 1 1 calc GR . . . .
H36C H 0.472729 0.655823 0.149399 0.124 Uiso 1 1 calc GR . . . .
C20 C 0.1550(4) 0.7802(4) 0.7774(3) 0.047 Uani 1 1 d . . . . .
C37 C 0.6994(5) 0.7471(4) 0.1604(3) 0.057 Uani 1 1 d . . . . .
H37A H 0.769981 0.764243 0.187932 0.069 Uiso 1 1 calc R . . . .
H37B H 0.663549 0.689261 0.174049 0.069 Uiso 1 1 calc R . . . .
C18 C 0.1818(4) 0.8297(4) 0.9330(3) 0.058 Uani 1 1 d . . . . .
H18 H 0.111568 0.801605 0.914384 0.069 Uiso 1 1 calc R . . . .
C17 C 0.2049(5) 0.8747(5) 0.9979(4) 0.070 Uani 1 1 d . . . . .
H17 H 0.149848 0.881907 1.022171 0.085 Uiso 1 1 calc R . . . .
C8 C 0.8778(4) 0.8675(5) 0.8285(4) 0.069 Uani 1 1 d . . . . .
H8A H 0.912059 0.856816 0.789717 0.082 Uiso 1 1 calc R . . . .
C44 C 0.3762(5) 0.9021(5) 0.2487(5) 0.087 Uani 1 1 d . . . . .
H44A H 0.323825 0.911327 0.211451 0.130 Uiso 1 1 calc GR . . . .
H44B H 0.354671 0.909419 0.295430 0.130 Uiso 1 1 calc GR . . . .
H44C H 0.383198 0.843615 0.241824 0.130 Uiso 1 1 calc GR . . . .
C34 C 0.8075(5) 0.9540(5) 0.1726(5) 0.080 Uani 1 1 d . . . . .
H34A H 0.843661 0.915325 0.152819 0.120 Uiso 1 1 calc GR . . . .
H34B H 0.820808 0.956885 0.224628 0.120 Uiso 1 1 calc GR . . . .
H34C H 0.833043 1.011625 0.155883 0.120 Uiso 1 1 calc GR . . . .
C41 C 0.5351(6) 0.9692(4) 0.3943(4) 0.066 Uani 1 1 d . . . . .
H41A H 0.475684 0.918802 0.398397 0.080 Uiso 1 1 calc R . . . .
H41B H 0.590282 0.970390 0.434252 0.080 Uiso 1 1 calc R . . . .
C9 C 0.9345(4) 0.8988(5) 0.8949(3) 0.070 Uani 1 1 d . . . . .
H9A H 1.007916 0.908034 0.901960 0.084 Uiso 1 1 calc R . . . .
C42 C 0.4989(6) 1.0521(4) 0.4016(4) 0.101 Uani 1 1 d . . . . .
H42A H 0.437167 1.047604 0.366879 0.152 Uiso 1 1 calc GR . . . .
H42B H 0.554895 1.101973 0.392836 0.152 Uiso 1 1 calc GR . . . .
H42C H 0.481908 1.059057 0.449778 0.152 Uiso 1 1 calc GR . . . .
C40 C 0.7837(6) 1.0612(5) 0.3636(5) 0.092 Uani 1 1 d . . . . .
H40A H 0.805669 1.008078 0.363675 0.137 Uiso 1 1 calc GR . . . .
H40B H 0.763227 1.072283 0.410023 0.137 Uiso 1 1 calc GR . . . .
H40C H 0.841576 1.109393 0.354482 0.137 Uiso 1 1 calc GR . . . .
C38 C 0.7103(6) 0.7407(5) 0.0806(4) 0.088 Uani 1 1 d . . . . .
H38A H 0.640986 0.722019 0.052643 0.133 Uiso 1 1 calc GR . . . .
H38B H 0.749128 0.698851 0.072026 0.133 Uiso 1 1 calc GR . . . .
H38C H 0.747697 0.797152 0.066564 0.133 Uiso 1 1 calc GR . . . .
O9 O -0.0793(5) 0.9091(4) 0.3587(4) 0.136 Uani 1 1 d D . . . .
N11 N 0.0775(6) 0.8980(6) 0.4060(6) 0.177 Uani 1 1 d D . . . .
C46 C 0.1945(7) 0.9174(8) 0.4044(8) 0.158 Uani 1 1 d D . . . .
C47 C 0.0480(10) 0.8301(8) 0.4598(7) 0.186 Uani 1 1 d D . . . .
H47A H 0.012627 0.774272 0.434416 0.279 Uiso 1 1 calc GR . . . .
H47B H 0.001486 0.846772 0.489919 0.279 Uiso 1 1 calc GR . . . .
H47C H 0.111137 0.825844 0.489614 0.279 Uiso 1 1 calc GR . . . .
C45 C 0.0083(7) 0.9301(7) 0.3493(9) 0.275 Uani 1 1 d D . . . .
H45 H 0.033030 0.962888 0.311283 0.330 Uiso 1 1 calc R . . . .
N12 N 0.4120(10) 0.5680(6) 0.9236(5) 0.172 Uani 1 1 d . . . . .
C49 C 0.4192(14) 0.6515(7) 0.9335(7) 0.236 Uani 1 1 d . . . . .
H49A H 0.390124 0.661533 0.976778 0.354 Uiso 1 1 calc GR . . . .
H49B H 0.380318 0.669789 0.892578 0.354 Uiso 1 1 calc GR . . . .
H49C H 0.492504 0.684678 0.938375 0.354 Uiso 1 1 calc GR . . . .
O10 O 0.4207(14) 0.4579(7) 0.8585(6) 0.300 Uani 1 1 d . . . . .
C50 C 0.384(2) 0.5146(10) 0.9875(8) 0.340 Uani 1 1 d . . . . .
H50A H 0.446052 0.523669 1.022955 0.509 Uiso 1 1 calc GR . . . .
H50B H 0.358600 0.453429 0.971456 0.509 Uiso 1 1 calc GR . . . .
H50C H 0.329750 0.532527 1.008695 0.509 Uiso 1 1 calc GR . . . .
O11 O 0.3614(6) 0.7112(8) 0.3287(4) 0.193 Uani 1 1 d . . . . .
N13 N 0.2388(8) 0.6390(8) 0.3844(8) 0.347 Uani 1 1 d D U . . .
C52 C 0.2987(9) 0.6504(9) 0.3291(7) 0.175 Uani 1 1 d . . . . .
H52 H 0.286237 0.606547 0.292012 0.210 Uiso 1 1 calc R . . . .
C53 C 0.1801(11) 0.5578(11) 0.3880(11) 0.269 Uani 1 1 d . . . . .
H53A H 0.153628 0.531430 0.339787 0.404 Uiso 1 1 calc GR . . . .
H53B H 0.121537 0.558655 0.413680 0.404 Uiso 1 1 calc GR . . . .
H53C H 0.222548 0.524356 0.413176 0.404 Uiso 1 1 calc GR . . . .
C54 C 0.259(2) 0.7154(13) 0.4265(15) 0.499 Uani 1 1 d D U . . .
C51 C 0.4206(16) 0.5315(9) 0.8635(8) 0.267 Uani 1 1 d . U . . .
H51 H 0.426776 0.564170 0.822744 0.321 Uiso 1 1 calc R . . . .


_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
Pt1 P1 2.2759(16) . ?
Pt1 P2 2.2727(15) . ?
Pt1 N1 2.096(5) . ?
Pt1 N10 2.110(4) 2_666 ?
P1 C35 1.821(6) . ?
P1 C33 1.800(6) . ?
P1 C37 1.812(6) . ?
P2 C43 1.812(6) . ?
P2 C39 1.829(6) . ?
P2 C41 1.828(7) . ?
S1 O6 1.467(4) . ?
S1 O7 1.480(4) . ?
S1 O8 1.478(5) . ?
S1 O5 1.479(4) . ?
O2 C13 1.210(7) . ?
O3 C20 1.217(7) . ?
O4 C27 1.216(6) . ?
O1 C6 1.206(7) . ?
N1 C1 1.364(7) . ?
N1 C5 1.348(7) . ?
N10 C30 1.337(7) . ?
N10 C31 1.320(7) . ?
N8 H8 0.8800 . ?
N8 C27 1.352(7) . ?
N8 C26 1.438(7) . ?
N4 H4 0.8800 . ?
N4 C12 1.416(6) . ?
N4 C13 1.376(7) . ?
N9 H9 0.8800 . ?
N9 C27 1.382(7) . ?
N9 C28 1.400(7) . ?
N2 H2 0.8800 . ?
N2 C3 1.381(7) . ?
N2 C6 1.397(7) . ?
N5 H5 0.8800 . ?
N5 C14 1.413(7) . ?
N5 C13 1.365(6) . ?
N3 H3 0.8800 . ?
N3 C7 1.431(7) . ?
N3 C6 1.356(8) . ?
N6 H6 0.8800 . ?
N6 C19 1.429(7) . ?
N6 C20 1.380(7) . ?
N7 H7 0.8800 . ?
N7 C21 1.419(7) . ?
N7 C20 1.368(7) . ?
C26 C21 1.386(8) . ?
C26 C25 1.392(7) . ?
C3 C2AA 1.390(8) . ?
C3 C4 1.418(7) . ?
C12 C7 1.380(8) . ?
C12 C11 1.411(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(10) . ?
C28 C32 1.403(7) . ?
C28 C29 1.390(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.369(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.356(8) . ?
C14 C15 1.377(8) . ?
C14 C19 1.420(7) . ?
C1 H1 0.9500 . ?
C1 C2AA 1.365(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C2AA H2AA 0.9500 . ?
C21 C22 1.396(8) . ?
C32 H32 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.525(9) . ?
C29 H29 0.9500 . ?
C19 C18 1.398(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.369(8) . ?
C23 C24 1.369(9) . ?
C7 C8 1.407(8) . ?
C4 H4A 0.9500 . ?
C4 C5 1.363(8) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.352(8) . ?
C5 H5A 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.383(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.350(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.357(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.528(9) . ?
C24 H24 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.542(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.368(9) . ?
C17 H17 0.9500 . ?
C8 H8A 0.9500 . ?
C8 C9 1.393(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.550(9) . ?
C9 H9A 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O9 C45 1.175(10) . ?
N11 C46 1.526(11) . ?
N11 C47 1.531(12) . ?
N11 C45 1.529(14) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 H45 0.9500 . ?
N12 C49 1.333(12) . ?
N12 C50 1.538(18) . ?
N12 C51 1.300(17) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O10 C51 1.190(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O11 C52 1.113(14) . ?
N13 C52 1.387(16) . ?
N13 C53 1.347(18) . ?
N13 C54 1.395(17) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 H51 0.9500 . ?

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
P2 Pt1 P1 95.51(6) . . ?
N1 Pt1 P1 173.25(12) . . ?
N1 Pt1 P2 90.98(12) . . ?
N1 Pt1 N10 81.64(17) . 2_666 ?
N10 Pt1 P1 91.91(13) 2_666 . ?
N10 Pt1 P2 172.53(12) 2_666 . ?
C35 P1 Pt1 114.8(2) . . ?
C33 P1 Pt1 116.4(2) . . ?
C33 P1 C35 104.7(3) . . ?
C33 P1 C37 103.8(3) . . ?
C37 P1 Pt1 110.7(2) . . ?
C37 P1 C35 105.3(3) . . ?
C43 P2 Pt1 117.2(2) . . ?
C43 P2 C39 104.3(3) . . ?
C43 P2 C41 102.5(3) . . ?
C39 P2 Pt1 115.3(2) . . ?
C41 P2 Pt1 109.9(2) . . ?
C41 P2 C39 106.3(3) . . ?
O6 S1 O7 110.1(2) . . ?
O6 S1 O8 110.2(3) . . ?
O6 S1 O5 108.7(2) . . ?
O8 S1 O7 109.1(2) . . ?
O8 S1 O5 108.7(3) . . ?
O5 S1 O7 109.9(3) . . ?
C1 N1 Pt1 121.0(4) . . ?
C5 N1 Pt1 121.4(3) . . ?
C5 N1 C1 117.2(5) . . ?
C30 N10 Pt1 119.6(3) . 2_666 ?
C31 N10 Pt1 122.6(3) . 2_666 ?
C31 N10 C30 117.0(5) . . ?
C27 N8 H8 118.8 . . ?
C27 N8 C26 122.4(4) . . ?
C26 N8 H8 118.8 . . ?
C12 N4 H4 116.5 . . ?
C13 N4 H4 116.5 . . ?
C13 N4 C12 127.0(5) . . ?
C27 N9 H9 116.8 . . ?
C27 N9 C28 126.4(5) . . ?
C28 N9 H9 116.8 . . ?
C3 N2 H2 117.1 . . ?
C3 N2 C6 125.8(5) . . ?
C6 N2 H2 117.1 . . ?
C14 N5 H5 118.2 . . ?
C13 N5 H5 118.2 . . ?
C13 N5 C14 123.6(5) . . ?
C7 N3 H3 118.5 . . ?
C6 N3 H3 118.5 . . ?
C6 N3 C7 123.1(5) . . ?
C19 N6 H6 118.6 . . ?
C20 N6 H6 118.6 . . ?
C20 N6 C19 122.9(5) . . ?
C21 N7 H7 115.9 . . ?
C20 N7 H7 115.9 . . ?
C20 N7 C21 128.2(5) . . ?
O4 C27 N8 124.1(5) . . ?
O4 C27 N9 123.2(5) . . ?
N8 C27 N9 112.6(5) . . ?
C21 C26 N8 118.9(5) . . ?
C21 C26 C25 119.9(5) . . ?
C25 C26 N8 121.1(5) . . ?
N2 C3 C2AA 125.3(5) . . ?
N2 C3 C4 118.1(5) . . ?
C2AA C3 C4 116.6(5) . . ?
C7 C12 N4 119.6(5) . . ?
C7 C12 C11 119.4(5) . . ?
C11 C12 N4 120.9(5) . . ?
P1 C35 H35A 108.8 . . ?
P1 C35 H35B 108.8 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 P1 114.0(5) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
N9 C28 C32 118.5(5) . . ?
C29 C28 N9 124.4(5) . . ?
C29 C28 C32 117.0(5) . . ?
N10 C30 H30 118.4 . . ?
N10 C30 C29 123.3(5) . . ?
C29 C30 H30 118.4 . . ?
N10 C31 H31 117.7 . . ?
N10 C31 C32 124.6(5) . . ?
C32 C31 H31 117.7 . . ?
N5 C14 C19 118.4(5) . . ?
C15 C14 N5 123.0(5) . . ?
C15 C14 C19 118.4(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2AA 123.4(5) . . ?
C2AA C1 H1 118.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
O2 C13 N4 123.4(5) . . ?
O2 C13 N5 124.5(5) . . ?
N5 C13 N4 112.1(5) . . ?
C3 C2AA H2AA 120.1 . . ?
C1 C2AA C3 119.8(5) . . ?
C1 C2AA H2AA 120.1 . . ?
C26 C21 N7 118.0(5) . . ?
C26 C21 C22 118.8(5) . . ?
C22 C21 N7 123.2(5) . . ?
C28 C32 H32 120.6 . . ?
C31 C32 C28 118.8(5) . . ?
C31 C32 H32 120.6 . . ?
P2 C43 H43A 108.8 . . ?
P2 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 P2 113.6(5) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.3 . . ?
C14 C19 N6 119.2(5) . . ?
C18 C19 N6 121.2(5) . . ?
C18 C19 C14 119.5(5) . . ?
P1 C33 H33A 108.5 . . ?
P1 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 P1 115.0(5) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C12 C7 N3 118.5(5) . . ?
C12 C7 C8 120.7(5) . . ?
C8 C7 N3 120.8(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4A 119.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
N1 C5 C4 122.5(5) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.8(6) . . ?
C10 C11 H11 120.6 . . ?
O1 C6 N2 124.0(6) . . ?
O1 C6 N3 126.4(5) . . ?
N3 C6 N2 109.5(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C11 C10 H10 119.0 . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 119.0 . . ?
P2 C39 H39A 108.9 . . ?
P2 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 P2 113.3(5) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C20 N6 125.6(5) . . ?
O3 C20 N7 123.7(5) . . ?
N7 C20 N6 110.7(5) . . ?
P1 C37 H37A 108.4 . . ?
P1 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 P1 115.4(5) . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 H8A 120.6 . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P2 C41 H41A 108.8 . . ?
P2 C41 H41B 108.8 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 P2 114.0(5) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
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 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 N11 C47 107.9(10) . . ?
C46 N11 C45 120.8(10) . . ?
C45 N11 C47 130.0(9) . . ?
N11 C47 H47A 109.5 . . ?
N11 C47 H47B 109.5 . . ?
N11 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O9 C45 N11 111.5(12) . . ?
O9 C45 H45 124.3 . . ?
N11 C45 H45 124.3 . . ?
C49 N12 C50 115.1(12) . . ?
C51 N12 C49 123.8(12) . . ?
C51 N12 C50 121.0(11) . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 H50A 109.5 . . ?
N12 C50 H50B 109.5 . . ?
N12 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 N13 C54 110.8(17) . . ?
C53 N13 C52 114.7(15) . . ?
C53 N13 C54 134.4(19) . . ?
O11 C52 N13 119.5(13) . . ?
O11 C52 H52 120.2 . . ?
N13 C52 H52 120.2 . . ?
N13 C53 H53A 109.5 . . ?
N13 C53 H53B 109.5 . . ?
N13 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N12 C51 H51 119.3 . . ?
O10 C51 N12 121.3(15) . . ?
O10 C51 H51 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.500 36 9 ' '
2 0.005 0.500 1.005 1180 244 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_01_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2395079'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_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         
'C66.23 H76.21 N15 O7, C46 H40 N14 O6, C16 H36 N, C16 H34 N, C15 H31 N, 2(O4 S), C4 H10 O, C3 H6 O, C4 O'
_chemical_formula_sum            'C170.22 H233.21 N32 O24 S2'
_chemical_formula_weight         3175.90
_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'
S S 0.1246 0.1234 '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                   13.3589(6)
_cell_length_b                   23.1555(10)
_cell_length_c                   29.5830(15)
_cell_angle_alpha                84.857(2)
_cell_angle_beta                 89.750(2)
_cell_angle_gamma                79.2740(10)
_cell_volume                     8954.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.413
_cell_measurement_theta_min      2.184
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3405
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5819
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            157469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20711
_reflns_number_total             32840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2131
_refine_ls_number_reflns         32840
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1045
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2969
_refine_ls_wR_factor_ref         0.3269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H5AA of C5A, H2 of C2, H4A of C4, H5A of C5, H2AA of C2A,
   H4AA of C4A, H1 of C1, H70 of C70, H75 of C75, H76 of C76, H71 of C71, H89
  of C89, H90 of C90, H82 of C82, H77 of C77, H78 of C78, H83 of C83, H84 of
  C84, H85 of C85, H91 of C91, H92 of C92, H9 of C9, H15 of C15, H8 of C8, H22
  of C22, H18 of C18, H17 of C17, H23 of C23, H24 of C24, H25 of C25, H11 of
  C11, H10 of C10, H16 of C16, H36 of C36, H44 of C44, H31 of C31, H37 of C37,
  H39 of C39, H38 of C38, H45 of C45, H43 of C43, H29 of C29, H30 of C30, H32
  of C32, H63 of C63, H64 of C64, H48 of C48, H49 of C49, H55 of C55, H56 of
  C56, H50 of C50, H54 of C54, H57 of C57, H61 of C61, H47 of C47, H62 of C62,
  H46 of C46, H69 of C69, H68 of C68, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H116 of C116
2. Restrained distances
 C143-C144
 1.54 with sigma of 0.02
 C138-C171
 1.5 with sigma of 0.02
 C157-C170
 1.5 with sigma of 0.02
 C140-C158
 1.5 with sigma of 0.02
 O21-C147
 1.21 with sigma of 0.02
 C146-C148
 3.1 with sigma of 0.02
 C146-C147 = C148-C147
 1.53 with sigma of 0.02
 O22-C151 = O22-C150
 1.38 with sigma of 0.02
 C150-C149 = C152-C151
 1.49 with sigma of 0.02
 C150-C152
 3.624 with sigma of 0.02
 C150-C151
 2.359 with sigma of 0.02
 C149-C151
 3.624 with sigma of 0.02
 C149-C152
 4.654 with sigma of 0.02
 C168-C167 = C166-C165
 1.49 with sigma of 0.02
 C167-C166
 2.359 with sigma of 0.02
 O25-C167 = O25-C166
 1.38 with sigma of 0.02
 C166-C168
 3.624 with sigma of 0.02
 C165-C167
 3.624 with sigma of 0.02
 C168-C165
 4.654 with sigma of 0.02
 O25-C168
 2.367 with sigma of 0.02
 O25-C165
 2.367 with sigma of 0.02
 C168-C166
 3.624 with sigma of 0.02
3. Rigid bond restraints
 C136, C157, C158, C159, C134, C138, C135, C152, C147, O22, C150, C151, C152,
 C165, C166, C167, C168, O25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C136 \\sim C157 \\sim C158 \\sim C159 \\sim C134 \\sim C138 \\sim C135 \\sim
C152 \\sim C147 \\sim O22 \\sim C150 \\sim C151 \\sim C152 \\sim C165 \\sim
C166 \\sim C167 \\sim C168 \\sim O25: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C136) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(O22)
\\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C152) \\sim Ueq,
Uanis(C165) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C167) \\sim Ueq,
Uanis(C168) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Sof(H13U)=Sof(H13V)=Sof(C27A)=Sof(H27A)=Sof(H27B)=1-FVAR(1)
 Sof(H13S)=Sof(H13T)=Sof(C171)=Sof(H17B)=Sof(H17C)=Sof(C139)=Sof(H13W)=
 Sof(H13X)=Sof(H13Y)=FVAR(1)
 Sof(C169)=Sof(H16B)=Sof(H16C)=Sof(H16D)=FVAR(2)
 Sof(H2B)=Sof(C3A)=1-FVAR(3)
 Sof(H2A)=Sof(C3)=FVAR(3)
 Sof(C2A)=Sof(H2AA)=1-FVAR(4)
 Sof(C2)=Sof(H2)=FVAR(4)
 Sof(C1A)=1-FVAR(5)
 Sof(C1)=Sof(H1)=FVAR(5)
 Sof(N1A)=1-FVAR(6)
 Sof(N1)=FVAR(6)
 Sof(C4A)=Sof(H4AA)=1-FVAR(7)
 Sof(C4)=Sof(H4A)=FVAR(7)
 Sof(C5A)=Sof(H5AA)=1-FVAR(8)
 Sof(C5)=Sof(H5A)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C97(H97A,H97B), C98(H98A,
 H98B), C99(H99A,H99B), C101(H10E,H10F), C102(H10G,H10H), C103(H10I,H10J),
 C105(H10N,H10O), C106(H10P,H10Q), C107(H10R,H10S), C109(H10W,H10X), C110(H11B,
 H11C), C111(H11D,H11E), C113(H11I,H11J), C114(H11K,H11L), C115(H11M,H11N),
 C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T), C121(H12O,H12P), C122(H12Q,
 H12R), C123(H12S,H12T), C125(H12A,H12B), C126(H12C,H12D), C127(H12E,H12F),
 C129(H12J,H12K), C130(H13A,H13B), C131(H13C,H13D), C133(H13H,H13I), C134(H13J,
 H13K), C135(H13L,H13M), C137(H13Q,H13R), C138(H13S,H13T), C138(H13U,H13V),
 C141(H14A,H14B), C142(H14C,H14D), C143(H14E,H14F), C145(H14G,H14H), C170(H17D,
 H17E), C157(H15A,H15B), C162(H16E,H16F), C161(H16G,H16H), C163(H16I,H16J),
 C160(H16K,H16L), C140(H14I,H14J), C171(H17B,H17C), C27A(H27A,H27B), C153(H15L,
 H15M), C154(H15Q,H15R)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32),
  C36(H36), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55), C56(H56),
  C57(H57), C61(H61), C62(H62), C63(H63), C64(H64), C68(H68), C69(H69),
 C70(H70), C71(H71), C75(H75), C76(H76), C77(H77), C78(H78), C82(H82), C83(H83),
  C84(H84), C85(H85), C89(H89), C90(H90), C91(H91), C92(H92), N2(H2A), N2(H2B),
 N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8A), N9(H9A), N10(H10A), N11(H11A),
  N12(H12), N13(H13), N16(H16A), N17(H17A), N18(H18A), N19(H19), N20(H20),
 N21(H21), N22(H22A), N23(H23A), N24(H24A), N25(H25A), N26(H26), N27(H27),
 C4(H4A), C5(H5A), C1(H1), C2(H2), C2A(H2AA), C5A(H5AA), C4A(H4AA)
6.c Fitted hexagon refined as free rotating group:
 C4(C5,N1,C1,C2,C3), C3A(C2A,C1A,N1A,C5A,C4A)
6.d Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C100(H10B,H10C,H10D), C104(H10K,H10L,H10M), C108(H10T,
 H10U,H10V), C112(H11F,H11G,H11H), C120(H12L,H12M,H12N), C124(H12U,H12V,H12W),
 C128(H12G,H12H,H12I), C132(H13E,H13F,H13G), C136(H13N,H13O,H13P), C156(H15C,
 H15D,H15E), C139(H13W,H13X,H13Y), C169(H16B,H16C,H16D), C159(H15F,H15G,H15H),
 C158(H15I,H15J,H15K), C155(H15N,H15O,H15P), C164(H16M,H16N,H16O), C146(H14K,
 H14L,H14M), C148(H14N,H14O,H14P)
;
_atom_sites_solution_hydrogens   mixed
_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
C6 C 0.31801(14) 0.63973(8) 0.76774(7) 0.049 Uani 1 1 d . . . . .
C7 C 0.50359(13) 0.63580(8) 0.76818(6) 0.044 Uani 1 1 d . . . . .
C8 C 0.53989(16) 0.57567(9) 0.76804(7) 0.055 Uani 1 1 d . . . . .
H8 H 0.493489 0.549080 0.770833 0.065 Uiso 1 1 calc R . . . .
C9 C 0.64250(17) 0.55406(10) 0.76389(8) 0.064 Uani 1 1 d . . . . .
H9 H 0.666592 0.512793 0.763800 0.077 Uiso 1 1 calc R . . . .
C10 C 0.70975(17) 0.59227(10) 0.75988(9) 0.070 Uani 1 1 d . . . . .
H10 H 0.780587 0.577239 0.757552 0.083 Uiso 1 1 calc R . . . .
C11 C 0.67538(16) 0.65255(10) 0.75919(8) 0.062 Uani 1 1 d . . . . .
H11 H 0.722388 0.678719 0.755605 0.075 Uiso 1 1 calc R . . . .
C12 C 0.57252(14) 0.67475(8) 0.76372(7) 0.049 Uani 1 1 d . . . . .
C13 C 0.48061(14) 0.76738(8) 0.72809(7) 0.050 Uani 1 1 d . . . . .
C14 C 0.36632(16) 0.86119(8) 0.70449(7) 0.055 Uani 1 1 d . . . . .
C15 C 0.3924(2) 0.86592(9) 0.65913(8) 0.067 Uani 1 1 d . . . . .
H15 H 0.453847 0.842940 0.649375 0.080 Uiso 1 1 calc R . . . .
C16 C 0.3303(2) 0.90354(10) 0.62819(9) 0.084 Uani 1 1 d . . . . .
H16 H 0.347809 0.905401 0.597003 0.101 Uiso 1 1 calc R . . . .
C17 C 0.2433(2) 0.93842(11) 0.64186(9) 0.085 Uani 1 1 d . . . . .
H17 H 0.201398 0.964977 0.620314 0.103 Uiso 1 1 calc R . . . .
C18 C 0.2165(2) 0.93497(10) 0.68690(8) 0.073 Uani 1 1 d . . . . .
H18 H 0.155735 0.959021 0.696234 0.087 Uiso 1 1 calc R . . . .
C19 C 0.27775(16) 0.89651(8) 0.71891(7) 0.054 Uani 1 1 d . . . . .
C20 C 0.19714(14) 0.93416(8) 0.78845(7) 0.050 Uani 1 1 d . . . . .
C21 C 0.11085(13) 0.94396(8) 0.86320(7) 0.048 Uani 1 1 d . . . . .
C22 C 0.07984(16) 1.00549(9) 0.85976(8) 0.057 Uani 1 1 d . . . . .
H22 H 0.101199 1.028772 0.834772 0.069 Uiso 1 1 calc R . . . .
C23 C 0.01772(18) 1.03284(10) 0.89284(9) 0.068 Uani 1 1 d . . . . .
H23 H -0.003108 1.074544 0.890080 0.082 Uiso 1 1 calc R . . . .
C24 C -0.01347(18) 0.99970(10) 0.92940(9) 0.069 Uani 1 1 d . . . . .
H24 H -0.057841 1.018222 0.951187 0.083 Uiso 1 1 calc R . . . .
C25 C 0.02024(16) 0.93947(10) 0.93410(8) 0.064 Uani 1 1 d . . . . .
H25 H 0.000823 0.916880 0.959943 0.077 Uiso 1 1 calc R . . . .
C26 C 0.08188(14) 0.91120(8) 0.90186(7) 0.052 Uani 1 1 d . . . . .
C27 C 0.06020(14) 0.80809(9) 0.91597(8) 0.056 Uani 1 1 d . . . . .
C28 C 0.08105(15) 0.69927(9) 0.93548(8) 0.058 Uani 1 1 d . . . . .
C29 C -0.02039(16) 0.69647(11) 0.94507(10) 0.075 Uani 1 1 d . . . . .
H29 H -0.070340 0.731665 0.943176 0.090 Uiso 1 1 calc R . . . .
C30 C -0.04852(18) 0.64304(12) 0.95725(11) 0.095 Uani 1 1 d . . . . .
H30 H -0.117592 0.641844 0.964295 0.114 Uiso 1 1 calc R . . . .
C31 C 0.02233(18) 0.59111(12) 0.95936(11) 0.097 Uani 1 1 d . . . . .
H31 H 0.002197 0.554424 0.967775 0.117 Uiso 1 1 calc R . . . .
C32 C 0.12412(18) 0.59306(10) 0.94899(10) 0.082 Uani 1 1 d . . . . .
H32 H 0.173206 0.557543 0.949957 0.098 Uiso 1 1 calc R . . . .
C33 C 0.15314(15) 0.64663(9) 0.93736(8) 0.062 Uani 1 1 d . . . . .
C34 C 0.33674(14) 0.62260(7) 0.95490(7) 0.048 Uani 1 1 d . . . . .
C35 C 0.51938(14) 0.61856(8) 0.96462(7) 0.046 Uani 1 1 d . . . . .
C36 C 0.57376(16) 0.56160(8) 0.97303(7) 0.054 Uani 1 1 d . . . . .
H36 H 0.549402 0.529651 0.961617 0.065 Uiso 1 1 calc R . . . .
C37 C 0.66412(15) 0.55113(9) 0.99820(7) 0.057 Uani 1 1 d . . . . .
H37 H 0.701144 0.512006 1.004292 0.069 Uiso 1 1 calc R . . . .
C38 C 0.69947(15) 0.59742(9) 1.01415(7) 0.057 Uani 1 1 d . . . . .
H38 H 0.761990 0.590247 1.030708 0.069 Uiso 1 1 calc R . . . .
C39 C 0.64515(14) 0.65464(9) 1.00643(7) 0.053 Uani 1 1 d . . . . .
H39 H 0.669504 0.686334 1.018248 0.064 Uiso 1 1 calc R . . . .
C40 C 0.55478(13) 0.66536(8) 0.98128(6) 0.044 Uani 1 1 d . . . . .
C41 C 0.49638(14) 0.77087(8) 0.99461(7) 0.048 Uani 1 1 d . . . . .
C42 C 0.40545(15) 0.87491(8) 0.99143(7) 0.054 Uani 1 1 d . . . . .
C43 C 0.4483(2) 0.89224(9) 1.02823(9) 0.074 Uani 1 1 d . . . . .
H43 H 0.501316 0.866389 1.045172 0.089 Uiso 1 1 calc R . . . .
C44 C 0.4124(3) 0.94872(11) 1.04034(11) 0.099 Uani 1 1 d . . . . .
H44 H 0.444615 0.960419 1.065669 0.118 Uiso 1 1 calc R . . . .
C45 C 0.2970(2) 0.96949(10) 0.98565(11) 0.088 Uani 1 1 d . . . . .
H45 H 0.241434 0.995706 0.970703 0.105 Uiso 1 1 calc R . . . .
C46 C 0.32730(18) 0.91566(9) 0.96907(9) 0.069 Uani 1 1 d . . . . .
H46 H 0.295523 0.906242 0.942734 0.083 Uiso 1 1 calc R . . . .
C47 C 0.3551(2) 0.37914(17) 0.50363(11) 0.111 Uani 1 1 d . . . . .
H47 H 0.378984 0.408269 0.483988 0.133 Uiso 1 1 calc R . . . .
C48 C 0.2591(3) 0.3632(2) 0.49605(14) 0.159 Uani 1 1 d . . . . .
H48 H 0.224995 0.377434 0.468017 0.190 Uiso 1 1 calc R . . . .
C49 C 0.2697(3) 0.3060(2) 0.56002(16) 0.169 Uani 1 1 d . . . . .
H49 H 0.240693 0.280719 0.581192 0.203 Uiso 1 1 calc R . . . .
C50 C 0.3651(3) 0.31364(18) 0.56892(12) 0.122 Uani 1 1 d . . . . .
H50 H 0.400324 0.293169 0.595139 0.146 Uiso 1 1 calc R . . . .
C51 C 0.4122(2) 0.35063(13) 0.54061(9) 0.084 Uani 1 1 d . . . . .
C52 C 0.5729(2) 0.38852(10) 0.52612(8) 0.077 Uani 1 1 d . . . . .
C53 C 0.7546(2) 0.39878(11) 0.52548(9) 0.086 Uani 1 1 d . . . . .
C54 C 0.7468(3) 0.45710(14) 0.50600(13) 0.124 Uani 1 1 d . . . . .
H54 H 0.683870 0.484209 0.503998 0.149 Uiso 1 1 calc R . . . .
C55 C 0.8400(3) 0.47325(16) 0.48926(14) 0.152 Uani 1 1 d . . . . .
H55 H 0.838030 0.511557 0.474382 0.182 Uiso 1 1 calc R . . . .
C56 C 0.9294(3) 0.43591(15) 0.49405(14) 0.130 Uani 1 1 d . . . . .
H56 H 0.990200 0.448821 0.484469 0.156 Uiso 1 1 calc R . . . .
C57 C 0.9338(2) 0.37889(15) 0.51277(10) 0.110 Uani 1 1 d . . . . .
H57 H 0.997042 0.351999 0.514369 0.132 Uiso 1 1 calc R . . . .
C58 C 0.84664(19) 0.36042(11) 0.52933(9) 0.080 Uani 1 1 d . . . . .
C59 C 0.85345(18) 0.25598(11) 0.52239(8) 0.073 Uani 1 1 d . . . . .
C60 C 0.83692(19) 0.15382(12) 0.52462(8) 0.074 Uani 1 1 d . . . . .
C61 C 0.9146(3) 0.13250(15) 0.49373(11) 0.110 Uani 1 1 d . . . . .
H61 H 0.965751 0.155231 0.486417 0.132 Uiso 1 1 calc R . . . .
C62 C 0.9186(3) 0.08166(15) 0.47454(11) 0.116 Uani 1 1 d . . . . .
H62 H 0.969008 0.069975 0.452724 0.140 Uiso 1 1 calc R . . . .
C63 C 0.8459(3) 0.04563(15) 0.48751(12) 0.119 Uani 1 1 d . . . . .
H63 H 0.847944 0.009087 0.474946 0.143 Uiso 1 1 calc R . . . .
C64 C 0.7737(2) 0.06415(13) 0.51802(9) 0.090 Uani 1 1 d . . . . .
H64 H 0.725585 0.039729 0.526426 0.108 Uiso 1 1 calc R . . . .
C65 C 0.7665(2) 0.11633(12) 0.53733(9) 0.080 Uani 1 1 d . . . . .
C66 C 0.6421(2) 0.10052(10) 0.59734(10) 0.083 Uani 1 1 d . . . . .
C67 C 0.50493(19) 0.10594(10) 0.65397(9) 0.072 Uani 1 1 d . . . . .
C68 C 0.4885(2) 0.04856(12) 0.65405(12) 0.110 Uani 1 1 d . . . . .
H68 H 0.520944 0.024641 0.631779 0.132 Uiso 1 1 calc R . . . .
C69 C 0.4269(2) 0.02492(11) 0.68511(12) 0.098 Uani 1 1 d . . . . .
H69 H 0.417638 -0.014632 0.684095 0.118 Uiso 1 1 calc R . . . .
C70 C 0.37864(18) 0.05874(10) 0.71778(10) 0.076 Uani 1 1 d . . . . .
H70 H 0.335574 0.042947 0.739276 0.091 Uiso 1 1 calc R . . . .
C71 C 0.39406(15) 0.11571(10) 0.71863(8) 0.062 Uani 1 1 d . . . . .
H71 H 0.362622 0.138989 0.741480 0.075 Uiso 1 1 calc R . . . .
C72 C 0.45464(15) 0.13982(9) 0.68676(7) 0.055 Uani 1 1 d . . . . .
C73 C 0.39626(15) 0.24546(9) 0.69688(8) 0.058 Uani 1 1 d . . . . .
C74 C 0.38030(14) 0.35056(9) 0.71338(7) 0.051 Uani 1 1 d . . . . .
C75 C 0.27814(15) 0.36091(10) 0.72593(9) 0.068 Uani 1 1 d . . . . .
H75 H 0.240182 0.330018 0.726316 0.082 Uiso 1 1 calc R . . . .
C76 C 0.23191(17) 0.41586(11) 0.73781(10) 0.074 Uani 1 1 d . . . . .
H76 H 0.162097 0.422344 0.745934 0.089 Uiso 1 1 calc R . . . .
C77 C 0.28474(16) 0.46114(10) 0.73809(9) 0.065 Uani 1 1 d . . . . .
H77 H 0.252506 0.498515 0.746869 0.079 Uiso 1 1 calc R . . . .
C78 C 0.38594(15) 0.45153(9) 0.72538(8) 0.056 Uani 1 1 d . . . . .
H78 H 0.423101 0.482783 0.725058 0.067 Uiso 1 1 calc R . . . .
C79 C 0.43368(13) 0.39681(8) 0.71310(7) 0.048 Uani 1 1 d . . . . .
C80 C 0.61353(13) 0.40114(8) 0.72570(7) 0.047 Uani 1 1 d . . . . .
C81 C 0.79681(14) 0.39184(9) 0.73079(7) 0.051 Uani 1 1 d . . . . .
C82 C 0.83881(15) 0.44172(9) 0.73164(8) 0.060 Uani 1 1 d . . . . .
H82 H 0.808223 0.477039 0.714241 0.071 Uiso 1 1 calc R . . . .
C83 C 0.92520(17) 0.44096(10) 0.75759(9) 0.069 Uani 1 1 d . . . . .
H83 H 0.953666 0.475581 0.757980 0.082 Uiso 1 1 calc R . . . .
C84 C 0.96943(15) 0.39003(10) 0.78271(8) 0.064 Uani 1 1 d . . . . .
H84 H 1.028150 0.389517 0.800853 0.076 Uiso 1 1 calc R . . . .
C85 C 0.92880(15) 0.33939(10) 0.78171(8) 0.060 Uani 1 1 d . . . . .
H85 H 0.959860 0.304053 0.798950 0.072 Uiso 1 1 calc R . . . .
C86 C 0.84223(14) 0.34035(9) 0.75537(7) 0.053 Uani 1 1 d . . . . .
C87 C 0.80279(14) 0.24355(9) 0.78420(7) 0.054 Uani 1 1 d . . . . .
C88 C 0.72427(16) 0.15525(9) 0.79698(8) 0.062 Uani 1 1 d . . . . .
C89 C 0.75564(18) 0.13870(10) 0.84175(9) 0.076 Uani 1 1 d . . . . .
H89 H 0.804700 0.156643 0.855539 0.091 Uiso 1 1 calc R . . . .
C90 C 0.7133(2) 0.09539(12) 0.86552(11) 0.099 Uani 1 1 d . . . . .
H90 H 0.735157 0.084286 0.896102 0.118 Uiso 1 1 calc R . . . .
C91 C 0.6187(2) 0.08398(11) 0.80524(11) 0.099 Uani 1 1 d . . . . .
H91 H 0.571068 0.064533 0.791986 0.119 Uiso 1 1 calc R . . . .
C92 C 0.65530(18) 0.12551(10) 0.77844(9) 0.077 Uani 1 1 d . . . . .
H92 H 0.634290 0.134208 0.747554 0.092 Uiso 1 1 calc R . . . .
C93 C 0.73371(15) 0.81398(10) 0.87704(8) 0.060 Uani 1 1 d . . . . .
H93A H 0.804795 0.805990 0.888659 0.072 Uiso 1 1 calc R . . . .
H93B H 0.736942 0.816481 0.843501 0.072 Uiso 1 1 calc R . . . .
C94 C 0.68652(16) 0.76121(9) 0.89249(8) 0.060 Uani 1 1 d . . . . .
H94A H 0.612224 0.770554 0.886288 0.072 Uiso 1 1 calc R . . . .
H94B H 0.697358 0.751506 0.925591 0.072 Uiso 1 1 calc R . . . .
C95 C 0.7346(2) 0.70881(10) 0.86752(9) 0.073 Uani 1 1 d . . . . .
H95A H 0.725246 0.719896 0.834499 0.087 Uiso 1 1 calc R . . . .
H95B H 0.808791 0.700274 0.874069 0.087 Uiso 1 1 calc R . . . .
C96 C 0.6932(2) 0.65335(11) 0.87920(9) 0.083 Uani 1 1 d . . . . .
H96A H 0.706622 0.640098 0.911360 0.125 Uiso 1 1 calc GR . . . .
H96B H 0.726370 0.622550 0.860541 0.125 Uiso 1 1 calc GR . . . .
H96C H 0.619551 0.661230 0.873297 0.125 Uiso 1 1 calc GR . . . .
C97 C 0.57900(15) 0.89070(9) 0.86650(8) 0.058 Uani 1 1 d . . . . .
H97A H 0.589027 0.889421 0.833398 0.070 Uiso 1 1 calc R . . . .
H97B H 0.537943 0.860529 0.876461 0.070 Uiso 1 1 calc R . . . .
C98 C 0.51846(15) 0.95042(9) 0.87472(8) 0.055 Uani 1 1 d . . . . .
H98A H 0.562090 0.980508 0.869475 0.066 Uiso 1 1 calc R . . . .
H98B H 0.496253 0.950044 0.906703 0.066 Uiso 1 1 calc R . . . .
C99 C 0.42499(16) 0.96682(10) 0.84323(9) 0.070 Uani 1 1 d . . . . .
H99A H 0.447665 0.968104 0.811309 0.084 Uiso 1 1 calc R . . . .
H99B H 0.382848 0.935895 0.847837 0.084 Uiso 1 1 calc R . . . .
C100 C 0.36082(19) 1.02576(11) 0.85154(10) 0.080 Uani 1 1 d . . . . .
H10B H 0.337477 1.024573 0.883005 0.120 Uiso 1 1 calc GR . . . .
H10C H 0.301729 1.034238 0.830877 0.120 Uiso 1 1 calc GR . . . .
H10D H 0.401610 1.056717 0.846140 0.120 Uiso 1 1 calc GR . . . .
C101 C 0.75109(16) 0.91774(11) 0.87567(8) 0.067 Uani 1 1 d . . . . .
H10E H 0.723639 0.954943 0.889203 0.081 Uiso 1 1 calc R . . . .
H10F H 0.819888 0.902668 0.888955 0.081 Uiso 1 1 calc R . . . .
C102 C 0.7624(2) 0.93204(13) 0.82617(10) 0.089 Uani 1 1 d . . . . .
H10G H 0.699444 0.957809 0.813495 0.106 Uiso 1 1 calc R . . . .
H10H H 0.773889 0.895338 0.810559 0.106 Uiso 1 1 calc R . . . .
C103 C 0.8538(2) 0.96381(17) 0.81842(12) 0.127 Uani 1 1 d . . . . .
H10I H 0.840694 1.000637 0.833855 0.153 Uiso 1 1 calc R . . . .
H10J H 0.915431 0.938280 0.832580 0.153 Uiso 1 1 calc R . . . .
C104 C 0.8747(4) 0.9790(3) 0.76862(16) 0.209 Uani 1 1 d . . . . .
H10K H 0.904204 0.942857 0.754765 0.313 Uiso 1 1 calc GR . . . .
H10L H 0.922554 1.006413 0.766072 0.313 Uiso 1 1 calc GR . . . .
H10M H 0.810731 0.997453 0.752913 0.313 Uiso 1 1 calc GR . . . .
C105 C 0.66648(15) 0.87332(9) 0.94132(7) 0.053 Uani 1 1 d . . . . .
H10N H 0.629129 0.912842 0.947565 0.064 Uiso 1 1 calc R . . . .
H10O H 0.622039 0.844577 0.950308 0.064 Uiso 1 1 calc R . . . .
C106 C 0.76017(18) 0.85869(12) 0.97064(8) 0.070 Uani 1 1 d . . . . .
H10P H 0.804909 0.887500 0.962377 0.084 Uiso 1 1 calc R . . . .
H10Q H 0.797910 0.818999 0.965056 0.084 Uiso 1 1 calc R . . . .
C107 C 0.7347(2) 0.85971(11) 1.02099(8) 0.075 Uani 1 1 d . . . . .
H10R H 0.685328 0.896285 1.025364 0.089 Uiso 1 1 calc R . . . .
H10S H 0.701489 0.825819 1.030452 0.089 Uiso 1 1 calc R . . . .
C108 C 0.8255(3) 0.85694(17) 1.05075(11) 0.119 Uani 1 1 d . . . . .
H10T H 0.875144 0.821022 1.046446 0.178 Uiso 1 1 calc GR . . . .
H10U H 0.804547 0.856388 1.082545 0.178 Uiso 1 1 calc GR . . . .
H10V H 0.856590 0.891590 1.042817 0.178 Uiso 1 1 calc GR . . . .
C109 C 0.58655(19) 0.32474(9) 0.85127(7) 0.064 Uani 1 1 d . . . . .
H10W H 0.568103 0.352903 0.824093 0.076 Uiso 1 1 calc R . . . .
H10X H 0.645181 0.294699 0.843173 0.076 Uiso 1 1 calc R . . . .
C110 C 0.4984(2) 0.29454(12) 0.86237(9) 0.083 Uani 1 1 d . . . . .
H11B H 0.435974 0.324583 0.865239 0.099 Uiso 1 1 calc R . . . .
H11C H 0.511503 0.270523 0.891881 0.099 Uiso 1 1 calc R . . . .
C111 C 0.4817(3) 0.25516(15) 0.82600(11) 0.110 Uani 1 1 d . . . . .
H11D H 0.544268 0.225218 0.823230 0.132 Uiso 1 1 calc R . . . .
H11E H 0.469161 0.279288 0.796514 0.132 Uiso 1 1 calc R . . . .
C112 C 0.3920(3) 0.22389(17) 0.83626(16) 0.161 Uani 1 1 d . . . . .
H11F H 0.394011 0.209188 0.868421 0.242 Uiso 1 1 calc GR . . . .
H11G H 0.396393 0.190695 0.817530 0.242 Uiso 1 1 calc GR . . . .
H11H H 0.327961 0.251710 0.829420 0.242 Uiso 1 1 calc GR . . . .
C113 C 0.53287(17) 0.40421(10) 0.90373(8) 0.063 Uani 1 1 d . . . . .
H11I H 0.476152 0.383918 0.913177 0.076 Uiso 1 1 calc R . . . .
H11J H 0.555065 0.421138 0.930710 0.076 Uiso 1 1 calc R . . . .
C114 C 0.49246(18) 0.45440(10) 0.86845(8) 0.066 Uani 1 1 d . . . . .
H11K H 0.477806 0.438402 0.839769 0.079 Uiso 1 1 calc R . . . .
H11L H 0.544389 0.479438 0.862312 0.079 Uiso 1 1 calc R . . . .
C115 C 0.39576(17) 0.49123(10) 0.88538(9) 0.068 Uani 1 1 d . . . . .
H11M H 0.344154 0.465833 0.890843 0.081 Uiso 1 1 calc R . . . .
H11N H 0.410771 0.505368 0.914768 0.081 Uiso 1 1 calc R . . . .
C116 C 0.3524(2) 0.54252(12) 0.85370(9) 0.082 Uani 1 1 d . . . . .
H116 H 0.339(2) 0.5327(13) 0.8179(11) 0.122 Uiso 1 1 d R . . . .
C117 C 0.70628(16) 0.38846(9) 0.86924(8) 0.060 Uani 1 1 d . . . . .
H11O H 0.762498 0.357679 0.860022 0.072 Uiso 1 1 calc R . . . .
H11P H 0.679893 0.413842 0.841539 0.072 Uiso 1 1 calc R . . . .
C118 C 0.74932(17) 0.42603(10) 0.90136(8) 0.066 Uani 1 1 d . . . . .
H11Q H 0.693000 0.453911 0.913894 0.080 Uiso 1 1 calc R . . . .
H11R H 0.785879 0.400337 0.926953 0.080 Uiso 1 1 calc R . . . .
C119 C 0.8213(2) 0.45980(11) 0.87606(9) 0.081 Uani 1 1 d . . . . .
H11S H 0.783537 0.486796 0.851427 0.098 Uiso 1 1 calc R . . . .
H11T H 0.875051 0.431829 0.862031 0.098 Uiso 1 1 calc R . . . .
C120 C 0.8703(2) 0.49534(12) 0.90742(12) 0.097 Uani 1 1 d . . . . .
H12L H 0.817111 0.521729 0.922439 0.146 Uiso 1 1 calc GR . . . .
H12M H 0.913248 0.518772 0.889688 0.146 Uiso 1 1 calc GR . . . .
H12N H 0.912282 0.468434 0.930368 0.146 Uiso 1 1 calc GR . . . .
C121 C 0.65564(18) 0.31727(9) 0.93079(7) 0.060 Uani 1 1 d . . . . .
H12O H 0.595327 0.303806 0.944562 0.072 Uiso 1 1 calc R . . . .
H12P H 0.683242 0.339902 0.953045 0.072 Uiso 1 1 calc R . . . .
C122 C 0.7353(2) 0.26341(11) 0.92329(8) 0.073 Uani 1 1 d . . . . .
H12Q H 0.703529 0.235899 0.906859 0.088 Uiso 1 1 calc R . . . .
H12R H 0.789662 0.275678 0.903940 0.088 Uiso 1 1 calc R . . . .
C123 C 0.78136(19) 0.23219(11) 0.96608(9) 0.075 Uani 1 1 d . . . . .
H12S H 0.725802 0.222523 0.985927 0.090 Uiso 1 1 calc R . . . .
H12T H 0.815223 0.259667 0.981559 0.090 Uiso 1 1 calc R . . . .
C124 C 0.8563(2) 0.17732(12) 0.96201(10) 0.090 Uani 1 1 d . . . . .
H12U H 0.820613 0.145879 0.954778 0.134 Uiso 1 1 calc GR . . . .
H12V H 0.893759 0.165638 0.990776 0.134 Uiso 1 1 calc GR . . . .
H12W H 0.904118 0.184041 0.937757 0.134 Uiso 1 1 calc GR . . . .
C125 C 0.7270(3) 0.29364(13) 0.35003(10) 0.108 Uani 1 1 d . . . . .
H12A H 0.676339 0.271096 0.340020 0.130 Uiso 1 1 calc R . . . .
H12B H 0.747275 0.316817 0.322901 0.130 Uiso 1 1 calc R . . . .
C126 C 0.8192(3) 0.25057(17) 0.36831(12) 0.142 Uani 1 1 d . . . . .
H12C H 0.869175 0.272228 0.380245 0.170 Uiso 1 1 calc R . . . .
H12D H 0.799171 0.224217 0.393575 0.170 Uiso 1 1 calc R . . . .
C127 C 0.8666(3) 0.21475(17) 0.33173(14) 0.141 Uani 1 1 d . . . . .
H12E H 0.885837 0.241905 0.306796 0.169 Uiso 1 1 calc R . . . .
H12F H 0.814723 0.194710 0.319473 0.169 Uiso 1 1 calc R . . . .
C128 C 0.9610(4) 0.1680(3) 0.34582(19) 0.201 Uani 1 1 d . . . . .
H12G H 0.972380 0.166775 0.378626 0.302 Uiso 1 1 calc GR . . . .
H12H H 1.020580 0.178085 0.329745 0.302 Uiso 1 1 calc GR . . . .
H12I H 0.950300 0.129307 0.338111 0.302 Uiso 1 1 calc GR . . . .
C129 C 0.6471(5) 0.30383(14) 0.42710(11) 0.178 Uani 1 1 d . . . . .
H12J H 0.710593 0.282127 0.442401 0.214 Uiso 1 1 calc R . . . .
H12K H 0.615118 0.333894 0.447142 0.214 Uiso 1 1 calc R . . . .
C130 C 0.5788(3) 0.26251(17) 0.42324(11) 0.137 Uani 1 1 d . . . . .
H13A H 0.604168 0.234929 0.400248 0.165 Uiso 1 1 calc R . . . .
H13B H 0.509921 0.283997 0.413793 0.165 Uiso 1 1 calc R . . . .
C131 C 0.5750(4) 0.22968(18) 0.46808(13) 0.167 Uani 1 1 d . . . . .
H13C H 0.642944 0.205413 0.475777 0.200 Uiso 1 1 calc R . . . .
H13D H 0.557985 0.257992 0.491365 0.200 Uiso 1 1 calc R . . . .
C132 C 0.4994(4) 0.1915(3) 0.46878(17) 0.221 Uani 1 1 d . . . . .
H13E H 0.431226 0.215139 0.471794 0.332 Uiso 1 1 calc GR . . . .
H13F H 0.513561 0.161335 0.494547 0.332 Uiso 1 1 calc GR . . . .
H13G H 0.502712 0.172269 0.440459 0.332 Uiso 1 1 calc GR . . . .
C133 C 0.5802(5) 0.37163(14) 0.35788(11) 0.190 Uani 1 1 d . . . . .
H13H H 0.540064 0.343364 0.347422 0.228 Uiso 1 1 calc R . . . .
H13I H 0.602022 0.393688 0.330515 0.228 Uiso 1 1 calc R . . . .
C134 C 0.5072(7) 0.41719(19) 0.38609(14) 0.332 Uani 1 1 d . U . . .
H13J H 0.483209 0.395611 0.413185 0.399 Uiso 1 1 calc R . . . .
H13K H 0.546188 0.445903 0.396690 0.399 Uiso 1 1 calc R . . . .
C135 C 0.4184(6) 0.44933(18) 0.35922(14) 0.277 Uani 1 1 d . U . . .
H13L H 0.381843 0.420297 0.347317 0.332 Uiso 1 1 calc R . . . .
H13M H 0.442775 0.472123 0.332887 0.332 Uiso 1 1 calc R . . . .
C136 C 0.3430(8) 0.4918(2) 0.38578(16) 0.490 Uani 1 1 d . U . . .
H13N H 0.380594 0.509286 0.407632 0.734 Uiso 1 1 calc GR . . . .
H13O H 0.295520 0.469988 0.402008 0.734 Uiso 1 1 calc GR . . . .
H13P H 0.304892 0.523062 0.364632 0.734 Uiso 1 1 calc GR . . . .
C137 C 0.7430(5) 0.37712(17) 0.39691(14) 0.311 Uani 1 1 d . . . . .
H13Q H 0.794202 0.355135 0.419333 0.373 Uiso 1 1 calc R . . . .
H13R H 0.700543 0.409329 0.412085 0.373 Uiso 1 1 calc R . . . .
C138 C 0.8035(4) 0.40667(17) 0.35386(15) 0.355 Uani 1 1 d D U . . .
H13S H 0.818054 0.376813 0.331590 0.426 Uiso 0.356 1 calc R . P A 1
H13T H 0.754302 0.440253 0.339042 0.426 Uiso 0.356 1 calc R . P A 1
H13U H 0.767971 0.409492 0.324222 0.426 Uiso 0.644 1 calc R . P A 2
H13V H 0.876044 0.387860 0.351663 0.426 Uiso 0.644 1 calc R . P A 2
C141 C -0.0066(2) 0.13465(13) 0.64799(15) 0.124 Uani 1 1 d . . . . .
H14A H -0.066272 0.149194 0.666553 0.149 Uiso 1 1 calc R . . . .
H14B H -0.028229 0.143059 0.615741 0.149 Uiso 1 1 calc R . . . .
C142 C 0.0213(4) 0.06888(16) 0.65814(19) 0.159 Uani 1 1 d . . . . .
H14C H 0.046981 0.058241 0.689691 0.191 Uiso 1 1 calc R . . . .
H14D H 0.073568 0.051410 0.636978 0.191 Uiso 1 1 calc R . . . .
C143 C -0.0950(5) 0.04536(16) 0.6502(2) 0.346 Uani 1 1 d D . . . .
H14E H -0.141973 0.056358 0.675302 0.415 Uiso 1 1 calc R . . . .
H14F H -0.127872 0.064064 0.621242 0.415 Uiso 1 1 calc R . . . .
C144 C -0.0706(10) -0.0216(4) 0.6494(4) 0.539 Uani 1 1 d D . . . .
C145 C 0.1122(2) 0.15878(13) 0.70620(11) 0.095 Uani 1 1 d . . . . .
H14G H 0.145825 0.116888 0.711936 0.114 Uiso 1 1 calc R . . . .
H14H H 0.164439 0.183153 0.710410 0.114 Uiso 1 1 calc R . . . .
C170 C 0.0309(3) 0.17202(16) 0.74135(12) 0.123 Uani 1 1 d D . . . .
H17D H -0.024280 0.149882 0.736554 0.147 Uiso 1 1 calc R . . . .
H17E H 0.001138 0.214680 0.738206 0.147 Uiso 1 1 calc R . . . .
C157 C 0.0779(5) 0.15399(19) 0.78998(16) 0.210 Uani 1 1 d D U . . .
H15A H 0.022279 0.155767 0.812338 0.251 Uiso 1 1 calc R . . . .
H15B H 0.115465 0.112743 0.791540 0.251 Uiso 1 1 calc R . . . .
C162 C 0.0218(2) 0.23519(13) 0.64579(11) 0.098 Uani 1 1 d . . . . .
H16E H 0.002377 0.241194 0.613216 0.118 Uiso 1 1 calc R . . . .
H16F H -0.041998 0.241422 0.663290 0.118 Uiso 1 1 calc R . . . .
C161 C 0.0789(3) 0.28131(15) 0.65530(13) 0.128 Uani 1 1 d . . . . .
H16G H 0.145931 0.274226 0.640329 0.153 Uiso 1 1 calc R . . . .
H16H H 0.090809 0.280068 0.688412 0.153 Uiso 1 1 calc R . . . .
C163 C 0.0169(3) 0.34364(13) 0.63724(12) 0.133 Uani 1 1 d . . . . .
H16I H -0.000233 0.342370 0.604868 0.160 Uiso 1 1 calc R . . . .
H16J H -0.048013 0.350525 0.653898 0.160 Uiso 1 1 calc R . . . .
C156 C 0.0664(5) 0.39400(19) 0.6410(2) 0.200 Uani 1 1 d . . . . .
H15C H 0.138127 0.383608 0.632615 0.300 Uiso 1 1 calc GR . . . .
H15D H 0.061905 0.404856 0.672261 0.300 Uiso 1 1 calc GR . . . .
H15E H 0.032351 0.427441 0.620476 0.300 Uiso 1 1 calc GR . . . .
C160 C 0.1691(3) 0.1572(2) 0.62909(12) 0.146 Uani 1 1 d . . . . .
H16K H 0.205865 0.116972 0.639259 0.175 Uiso 1 1 calc R . . . .
H16L H 0.213564 0.185183 0.635845 0.175 Uiso 1 1 calc R . . . .
C140 C 0.1533(5) 0.1612(4) 0.57777(19) 0.261 Uani 1 1 d D . . . .
H14I H 0.128811 0.202518 0.565345 0.313 Uiso 1 1 calc R . . B 1
H14J H 0.103532 0.136857 0.569705 0.313 Uiso 1 1 calc R . . B 1
N2 N 0.23276(12) 0.67134(8) 0.78631(6) 0.060 Uani 1 1 d . . . . .
H2A H 0.232853 0.704994 0.797962 0.072 Uiso 0.4931 1 calc R . P C 1
H2B H 0.247858 0.700310 0.800716 0.072 Uiso 0.507 1 calc R . P C 2
N3 N 0.40149(11) 0.66082(7) 0.77684(6) 0.050 Uani 1 1 d . . . . .
H3 H 0.391686 0.694188 0.789730 0.060 Uiso 1 1 calc R . . . .
N4 N 0.53630(12) 0.73642(7) 0.76463(6) 0.051 Uani 1 1 d . . . . .
H4 H 0.549233 0.754609 0.788206 0.061 Uiso 1 1 calc R . . . .
N5 N 0.42753(12) 0.82164(7) 0.73665(6) 0.051 Uani 1 1 d . . . . .
H5 H 0.431909 0.832624 0.764182 0.062 Uiso 1 1 calc R . . D 1
N6 N 0.24868(12) 0.89031(7) 0.76479(6) 0.052 Uani 1 1 d . . . . .
H6 H 0.265323 0.854999 0.779394 0.063 Uiso 1 1 calc R . . . .
N7 N 0.16924(12) 0.91303(7) 0.83074(6) 0.051 Uani 1 1 d . . . . .
H7 H 0.191005 0.875146 0.838283 0.061 Uiso 1 1 calc R . . . .
N8 N 0.12000(11) 0.84929(7) 0.90741(6) 0.052 Uani 1 1 d . . . . .
H8A H 0.186092 0.836963 0.905169 0.062 Uiso 1 1 calc R . . . .
N9 N 0.11669(12) 0.75201(7) 0.92390(6) 0.055 Uani 1 1 d . . . . .
H9A H 0.183132 0.748768 0.921411 0.066 Uiso 1 1 calc R . . . .
N10 N 0.25682(12) 0.64897(7) 0.92692(6) 0.058 Uani 1 1 d . . . . .
H10A H 0.269959 0.668302 0.901261 0.070 Uiso 1 1 calc R . . . .
N11 N 0.42942(11) 0.63037(7) 0.93698(6) 0.049 Uani 1 1 d . . . . .
H11A H 0.433018 0.642788 0.908127 0.059 Uiso 1 1 calc R . . . .
N12 N 0.49731(12) 0.72266(6) 0.97110(5) 0.048 Uani 1 1 d . . . . .
H12 H 0.457581 0.727906 0.946856 0.057 Uiso 1 1 calc R . . . .
N13 N 0.43414(12) 0.82016(6) 0.97400(6) 0.051 Uani 1 1 d . . . . .
H13 H 0.409784 0.816883 0.946946 0.061 Uiso 1 1 calc R . . . .
N14 N 0.3384(2) 0.98765(8) 1.02033(9) 0.096 Uani 1 1 d . . . . .
N15 N 0.2142(3) 0.3302(2) 0.52516(14) 0.183 Uani 1 1 d . . . . .
N16 N 0.51159(16) 0.35647(9) 0.55134(7) 0.075 Uani 1 1 d . . . . .
H16A H 0.537765 0.337626 0.576984 0.090 Uiso 1 1 calc R . . . .
N17 N 0.66725(17) 0.37827(9) 0.54376(7) 0.081 Uani 1 1 d . . . . .
H17A H 0.676531 0.356239 0.569763 0.098 Uiso 1 1 calc R . . . .
N18 N 0.85302(14) 0.30118(9) 0.54803(7) 0.071 Uani 1 1 d . . . . .
H18A H 0.856865 0.293677 0.577731 0.085 Uiso 1 1 calc R . . . .
N19 N 0.83426(16) 0.20587(9) 0.54381(7) 0.075 Uani 1 1 d . . . . .
H19 H 0.818566 0.206344 0.572709 0.089 Uiso 1 1 calc R . . . .
N20 N 0.69004(15) 0.13586(9) 0.56865(7) 0.072 Uani 1 1 d . . . . .
H20 H 0.671677 0.174231 0.569745 0.087 Uiso 1 1 calc R . . . .
N21 N 0.56797(16) 0.13032(8) 0.62260(7) 0.079 Uani 1 1 d . . . . .
H21 H 0.558497 0.169094 0.618850 0.095 Uiso 1 1 calc R . . . .
N22 N 0.47024(12) 0.19882(7) 0.68858(6) 0.054 Uani 1 1 d . . . . .
H22A H 0.532329 0.205582 0.683996 0.064 Uiso 1 1 calc R . . . .
N23 N 0.43342(12) 0.29576(7) 0.70202(6) 0.053 Uani 1 1 d . . . . .
H23A H 0.499196 0.293394 0.697606 0.063 Uiso 1 1 calc R . . . .
N24 N 0.53742(11) 0.38767(7) 0.69954(6) 0.050 Uani 1 1 d . . . . .
H24A H 0.553491 0.372877 0.673517 0.060 Uiso 1 1 calc R . . . .
N25 N 0.70695(11) 0.39301(7) 0.70487(6) 0.052 Uani 1 1 d . . . . .
H25A H 0.710975 0.388555 0.675651 0.062 Uiso 1 1 calc R . . . .
N26 N 0.79970(13) 0.28929(7) 0.75191(6) 0.060 Uani 1 1 d . . . . .
H26 H 0.768127 0.287006 0.726273 0.072 Uiso 1 1 calc R . . . .
N27 N 0.75631(13) 0.20047(7) 0.76938(6) 0.062 Uani 1 1 d . . . . .
H27 H 0.745748 0.201376 0.739960 0.074 Uiso 1 1 calc R . . . .
N28 N 0.64421(19) 0.06790(10) 0.84911(9) 0.112 Uani 1 1 d . . . . .
N29 N 0.68396(11) 0.87336(7) 0.89022(6) 0.049 Uani 1 1 d . . . . .
N30 N 0.62093(13) 0.35837(7) 0.88914(6) 0.056 Uani 1 1 d . . . . .
N31 N 0.6763(3) 0.33608(10) 0.38278(8) 0.161 Uani 1 1 d . . . . .
N32 N 0.07499(15) 0.16984(11) 0.65624(9) 0.090 Uani 1 1 d . . . . .
O1 O 0.31571(12) 0.59923(6) 0.74445(6) 0.076 Uani 1 1 d . . . . .
O2 O 0.48123(13) 0.74768(7) 0.69130(5) 0.069 Uani 1 1 d . . . . .
O3 O 0.17883(11) 0.98642(6) 0.77384(5) 0.062 Uani 1 1 d . . . . .
O4 O -0.03264(10) 0.81975(7) 0.91621(7) 0.077 Uani 1 1 d . . . . .
O5 O 0.32761(10) 0.59578(6) 0.99127(5) 0.053 Uani 1 1 d . . . . .
O6 O 0.54516(12) 0.77010(6) 1.02907(5) 0.067 Uani 1 1 d . . . . .
O7 O 0.54591(17) 0.42009(9) 0.49163(7) 0.101 Uani 1 1 d . . . . .
O8 O 0.87297(19) 0.26122(9) 0.48145(6) 0.119 Uani 1 1 d . . . . .
O9 O 0.66456(17) 0.04673(8) 0.59983(8) 0.116 Uani 1 1 d . . . . .
O10 O 0.30624(10) 0.24234(7) 0.69869(7) 0.081 Uani 1 1 d . . . . .
O11 O 0.60020(10) 0.41845(6) 0.76298(5) 0.053 Uani 1 1 d . . . . .
O12 O 0.84172(11) 0.24162(7) 0.82148(5) 0.067 Uani 1 1 d . . . . .
O13 O 0.39946(13) 0.71016(6) 0.85927(5) 0.069 Uani 1 1 d . . . . .
O14 O 0.42664(10) 0.80855(7) 0.83896(5) 0.063 Uani 1 1 d . . . . .
O15 O 0.26210(10) 0.78458(6) 0.82820(5) 0.057 Uani 1 1 d . . . . .
O16 O 0.32448(10) 0.78728(6) 0.90401(5) 0.057 Uani 1 1 d . . . . .
O17 O 0.78509(12) 0.22620(11) 0.63584(6) 0.096 Uani 1 1 d . . . . .
O18 O 0.69511(16) 0.32486(7) 0.63211(6) 0.097 Uani 1 1 d . . . . .
O19 O 0.65210(10) 0.25254(6) 0.68825(5) 0.056 Uani 1 1 d . . . . .
O20 O 0.61175(11) 0.24997(6) 0.60925(5) 0.061 Uani 1 1 d . . . . .
S1 S 0.35384(3) 0.77302(2) 0.85740(2) 0.045 Uani 1 1 d . . . . .
S2 S 0.68715(4) 0.26144(2) 0.64111(2) 0.056 Uani 1 1 d . . . . .
C171 C 0.9097(6) 0.4307(4) 0.3615(4) 0.115 Uani 0.356 1 d D . P A 1
H17B H 0.892042 0.463541 0.381036 0.138 Uiso 0.356 1 calc R . P A 1
H17C H 0.954696 0.398517 0.379977 0.138 Uiso 0.356 1 calc R . P A 1
C139 C 0.9810(6) 0.4538(4) 0.3214(3) 0.107 Uani 0.356 1 d . . P A 1
H13W H 0.993167 0.425155 0.298614 0.160 Uiso 0.356 1 calc GR . P A 1
H13X H 1.046216 0.458003 0.334519 0.160 Uiso 0.356 1 calc GR . P A 1
H13Y H 0.946408 0.492056 0.307096 0.160 Uiso 0.356 1 calc GR . P A 1
C27A C 0.7846(6) 0.4740(2) 0.3796(2) 0.155 Uani 0.644 1 d . . P A 2
H27A H 0.828148 0.463091 0.407233 0.186 Uiso 0.644 1 calc R . P A 2
H27B H 0.822605 0.498198 0.359183 0.186 Uiso 0.644 1 calc R . P A 2
C169 C 0.6984(8) 0.5210(3) 0.3959(2) 0.264 Uani 0.8691 1 d . . P A 2
H16B H 0.718189 0.559827 0.391687 0.397 Uiso 0.8691 1 calc GR . P A 2
H16C H 0.685967 0.511495 0.428165 0.397 Uiso 0.8691 1 calc GR . P A 2
H16D H 0.636195 0.521724 0.378306 0.397 Uiso 0.8691 1 calc GR . P A 2
C159 C 0.1455(4) 0.1915(3) 0.80169(17) 0.221 Uani 1 1 d . U . . .
H15F H 0.195627 0.193788 0.777642 0.332 Uiso 1 1 calc GR . . . .
H15G H 0.180720 0.175366 0.830334 0.332 Uiso 1 1 calc GR . . . .
H15H H 0.106447 0.231067 0.805145 0.332 Uiso 1 1 calc GR . . . .
C158 C 0.2686(6) 0.1351(6) 0.55834(19) 0.444 Uani 1 1 d D U . E 1
H15I H 0.296478 0.097132 0.575216 0.666 Uiso 1 1 calc GR . . E 1
H15J H 0.313688 0.163158 0.562339 0.666 Uiso 1 1 calc GR . . E 1
H15K H 0.263479 0.129522 0.526029 0.666 Uiso 1 1 calc GR . . E 1
C4 C 0.11011(14) 0.61644(9) 0.74942(7) 0.050 Uani 0.4515 1 d . . P C 1
H4A H 0.150676 0.612267 0.723032 0.061 Uiso 0.4515 1 calc R . P C 1
C5 C 0.01991(17) 0.59463(12) 0.75226(9) 0.067 Uani 0.3577 1 d G . P C 1
H5A H -0.001171 0.575550 0.727817 0.080 Uiso 0.3577 1 calc R . P C 1
N1 N -0.03944(19) 0.60072(17) 0.79086(11) 0.093 Uani 0.4818 1 d G . P C 1
C1 C -0.0086(2) 0.62863(17) 0.82662(9) 0.090 Uani 0.5326 1 d G . P C 1
H1 H -0.049163 0.632801 0.853004 0.108 Uiso 0.5326 1 calc R . P C 1
C2 C 0.0816(2) 0.65044(15) 0.82378(8) 0.064 Uani 0.4987 1 d G . P C 1
H2 H 0.102684 0.669518 0.848220 0.077 Uiso 0.4987 1 calc R . P C 1
C3 C 0.14096(18) 0.64435(12) 0.78518(8) 0.067 Uani 0.4931 1 d G . P C 1
C3A C 0.12863(16) 0.67000(13) 0.78856(11) 0.090 Uani 0.507 1 d . . P C 2
C2A C 0.0576(2) 0.71816(15) 0.80009(18) 0.085 Uani 0.5013 1 d G . P C 2
H2AA H 0.079152 0.753550 0.806230 0.102 Uiso 0.5013 1 calc R . P C 2
C1A C -0.04502(19) 0.7145(2) 0.8026(2) 0.134 Uani 0.4674 1 d G . P C 2
N1A N -0.07657(19) 0.6628(2) 0.7936(2) 0.194 Uani 0.5182 1 d G . P C 2
C5A C -0.0055(3) 0.6146(2) 0.7821(3) 0.297 Uani 0.6423 1 d G . P C 2
H5AA H -0.027095 0.579220 0.775970 0.356 Uiso 0.6423 1 calc R . P C 2
C4A C 0.0971(2) 0.61823(15) 0.7796(2) 0.208 Uani 0.5485 1 d G . P C 2
H4AA H 0.145631 0.585312 0.771688 0.249 Uiso 0.5485 1 calc R . P C 2
O23 O 0.90525(19) 0.61984(12) 1.10951(10) 0.136 Uani 1 1 d . . . . .
C153 C 0.8236(3) 0.60476(19) 1.13220(14) 0.139 Uani 1 1 d . . . . .
H15L H 0.761723 0.613498 1.112665 0.167 Uiso 1 1 calc R . . . .
H15M H 0.810185 0.625907 1.159874 0.167 Uiso 1 1 calc R . . . .
C155 C 0.9954(3) 0.69591(17) 1.0867(2) 0.186 Uani 1 1 d . . . . .
H15N H 1.044025 0.677308 1.110776 0.279 Uiso 1 1 calc GR . . . .
H15O H 0.989852 0.738847 1.085021 0.279 Uiso 1 1 calc GR . . . .
H15P H 1.019066 0.681678 1.057584 0.279 Uiso 1 1 calc GR . . . .
C164 C 0.8577(3) 0.53645(17) 1.14456(15) 0.141 Uani 1 1 d . . . . .
H16M H 0.875941 0.516996 1.116800 0.211 Uiso 1 1 calc GR . . . .
H16N H 0.801606 0.520633 1.159436 0.211 Uiso 1 1 calc GR . . . .
H16O H 0.916900 0.529150 1.165153 0.211 Uiso 1 1 calc GR . . . .
C154 C 0.8934(4) 0.68050(18) 1.0969(2) 0.178 Uani 1 1 d . . . . .
H15Q H 0.861503 0.702880 1.121920 0.213 Uiso 1 1 calc R . . . .
H15R H 0.848350 0.691215 1.069817 0.213 Uiso 1 1 calc R . . . .
C146 C 0.7226(2) 0.69701(18) 0.63021(13) 0.139 Uani 1 1 d D . . . .
H14K H 0.678971 0.735330 0.633624 0.208 Uiso 1 1 calc GR . . . .
H14L H 0.715703 0.669676 0.656818 0.208 Uiso 1 1 calc GR . . . .
H14M H 0.701976 0.681063 0.602851 0.208 Uiso 1 1 calc GR . . . .
O21 O 0.9120(3) 0.72189(18) 0.58501(15) 0.208 Uani 1 1 d D . . . .
C148 C 0.8996(2) 0.70588(16) 0.67834(11) 0.113 Uani 1 1 d D . . . .
H14N H 0.936965 0.738444 0.678964 0.170 Uiso 1 1 calc GR . . . .
H14O H 0.946070 0.668337 0.686368 0.170 Uiso 1 1 calc GR . . . .
H14P H 0.844067 0.710824 0.700221 0.170 Uiso 1 1 calc GR . . . .
C147 C 0.8507(6) 0.7059(8) 0.6254(2) 0.627 Uani 1 1 d D U . . .
C149 C 0.9918(5) 0.8118(4) 0.7944(3) 0.334 Uani 1 1 d D . . . .
O22 O 0.8339(4) 0.8315(3) 0.7561(2) 0.374 Uani 1 1 d D U . . .
C151 C 0.7615(4) 0.8190(4) 0.7261(3) 0.371 Uani 1 1 d D U . . .
C150 C 0.9220(4) 0.7859(4) 0.7648(3) 0.315 Uani 1 1 d D U . . .
C152 C 0.6775(4) 0.8659(3) 0.7178(3) 0.309 Uani 1 1 d D U . . .
C166 C 0.3667(5) 0.0597(5) 0.4670(2) 0.439 Uani 1 1 d D U . . .
C165 C 0.4748(5) 0.0285(5) 0.4710(3) 0.366 Uani 1 1 d D U . . .
C167 C 0.2358(5) 0.1033(5) 0.4146(2) 0.492 Uani 1 1 d D U . . .
O25 O 0.3398(5) 0.0879(4) 0.4247(2) 0.523 Uani 1 1 d D U . . .
C168 C 0.2284(7) 0.1245(6) 0.3638(2) 0.616 Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 N2 1.375(2) . ?
C6 N3 1.335(3) . ?
C6 O1 1.217(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.402(3) . ?
C7 N3 1.411(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 N4 1.423(2) . ?
C13 N4 1.381(2) . ?
C13 N5 1.367(2) . ?
C13 O2 1.216(3) . ?
C14 C15 1.385(3) . ?
C14 C19 1.396(3) . ?
C14 N5 1.409(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 N6 1.412(3) . ?
C20 N6 1.363(2) . ?
C20 N7 1.377(3) . ?
C20 O3 1.228(2) . ?
C21 C22 1.402(3) . ?
C21 C26 1.408(3) . ?
C21 N7 1.397(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 N8 1.424(2) . ?
C27 N8 1.361(3) . ?
C27 N9 1.376(2) . ?
C27 O4 1.219(2) . ?
C28 C29 1.395(3) . ?
C28 C33 1.403(3) . ?
C28 N9 1.406(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 N10 1.428(3) . ?
C34 N10 1.368(2) . ?
C34 N11 1.381(3) . ?
C34 O5 1.211(2) . ?
C35 C36 1.384(2) . ?
C35 C40 1.389(3) . ?
C35 N11 1.426(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 N12 1.411(2) . ?
C41 N12 1.365(2) . ?
C41 N13 1.376(2) . ?
C41 O6 1.209(2) . ?
C42 C43 1.358(3) . ?
C42 C46 1.395(3) . ?
C42 N13 1.398(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C44 H44 0.9500 . ?
C44 N14 1.311(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(3) . ?
C45 N14 1.305(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.422(5) . ?
C47 C51 1.380(4) . ?
C48 H48 0.9500 . ?
C48 N15 1.317(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.348(5) . ?
C49 N15 1.294(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(5) . ?
C51 N16 1.400(4) . ?
C52 N16 1.379(3) . ?
C52 N17 1.337(4) . ?
C52 O7 1.216(3) . ?
C53 C54 1.405(4) . ?
C53 C58 1.375(4) . ?
C53 N17 1.426(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.439(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.337(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(4) . ?
C58 N18 1.420(3) . ?
C59 N18 1.346(3) . ?
C59 N19 1.338(3) . ?
C59 O8 1.238(3) . ?
C60 C61 1.428(4) . ?
C60 C65 1.422(4) . ?
C60 N19 1.372(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.344(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.424(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.355(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.370(4) . ?
C65 N20 1.415(3) . ?
C66 N20 1.366(3) . ?
C66 N21 1.359(3) . ?
C66 O9 1.221(3) . ?
C67 C68 1.386(4) . ?
C67 C72 1.394(3) . ?
C67 N21 1.402(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.375(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(3) . ?
C72 N22 1.425(3) . ?
C73 N22 1.361(2) . ?
C73 N23 1.369(3) . ?
C73 O10 1.219(2) . ?
C74 C75 1.396(3) . ?
C74 C79 1.392(3) . ?
C74 N23 1.402(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.369(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.387(3) . ?
C79 N24 1.424(2) . ?
C80 N24 1.378(3) . ?
C80 N25 1.378(2) . ?
C80 O11 1.208(2) . ?
C81 C82 1.377(3) . ?
C81 C86 1.378(3) . ?
C81 N25 1.422(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.371(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.383(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.393(3) . ?
C86 N26 1.415(3) . ?
C87 N26 1.356(3) . ?
C87 N27 1.373(3) . ?
C87 O12 1.215(3) . ?
C88 C89 1.389(3) . ?
C88 C92 1.390(3) . ?
C88 N27 1.399(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.379(4) . ?
C90 H90 0.9500 . ?
C90 N28 1.330(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.352(4) . ?
C91 N28 1.345(4) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.511(3) . ?
C93 N29 1.496(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.515(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.503(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.506(3) . ?
C97 N29 1.539(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.530(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.510(3) . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C102 1.486(4) . ?
C101 N29 1.519(3) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C102 C103 1.545(5) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 C104 1.520(6) . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C105 C106 1.494(3) . ?
C105 N29 1.529(3) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C106 C107 1.528(3) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C107 C108 1.490(4) . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C109 H10W 0.9900 . ?
C109 H10X 0.9900 . ?
C109 C110 1.499(4) . ?
C109 N30 1.538(3) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C110 C111 1.514(4) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C112 1.527(6) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C114 1.512(3) . ?
C113 N30 1.520(3) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 C115 1.519(3) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C115 C116 1.474(3) . ?
C116 H116 1.13(3) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.526(3) . ?
C117 N30 1.533(3) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C118 C119 1.505(4) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C119 C120 1.520(4) . ?
C120 H12L 0.9800 . ?
C120 H12M 0.9800 . ?
C120 H12N 0.9800 . ?
C121 H12O 0.9900 . ?
C121 H12P 0.9900 . ?
C121 C122 1.513(3) . ?
C121 N30 1.506(3) . ?
C122 H12Q 0.9900 . ?
C122 H12R 0.9900 . ?
C122 C123 1.477(3) . ?
C123 H12S 0.9900 . ?
C123 H12T 0.9900 . ?
C123 C124 1.478(4) . ?
C124 H12U 0.9800 . ?
C124 H12V 0.9800 . ?
C124 H12W 0.9800 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.502(5) . ?
C125 N31 1.510(4) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C126 C127 1.490(6) . ?
C127 H12E 0.9900 . ?
C127 H12F 0.9900 . ?
C127 C128 1.533(6) . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 H12J 0.9900 . ?
C129 H12K 0.9900 . ?
C129 C130 1.451(7) . ?
C129 N31 1.535(5) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.474(5) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.461(8) . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C133 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C133 C134 1.590(7) . ?
C133 N31 1.541(6) . ?
C134 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C134 C135 1.472(9) . ?
C135 H13L 0.9900 . ?
C135 H13M 0.9900 . ?
C135 C136 1.536(8) . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C137 H13Q 0.9900 . ?
C137 H13R 0.9900 . ?
C137 C138 1.669(7) . ?
C137 N31 1.504(6) . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C138 H13U 0.9900 . ?
C138 H13V 0.9900 . ?
C138 C171 1.640(9) . ?
C138 C27A 1.772(7) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C142 1.502(5) . ?
C141 N32 1.510(4) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C142 C143 1.762(8) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 C144 1.526(10) . ?
C145 H14G 0.9900 . ?
C145 H14H 0.9900 . ?
C145 C170 1.510(5) . ?
C145 N32 1.545(4) . ?
C170 H17D 0.9900 . ?
C170 H17E 0.9900 . ?
C170 C157 1.562(6) . ?
C157 H15A 0.9900 . ?
C157 H15B 0.9900 . ?
C157 C159 1.428(9) . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C162 C161 1.469(5) . ?
C162 N32 1.552(4) . ?
C161 H16G 0.9900 . ?
C161 H16H 0.9900 . ?
C161 C163 1.573(4) . ?
C163 H16I 0.9900 . ?
C163 H16J 0.9900 . ?
C163 C156 1.455(6) . ?
C156 H15C 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C160 H16K 0.9900 . ?
C160 H16L 0.9900 . ?
C160 C140 1.526(7) . ?
C160 N32 1.486(4) . ?
C140 H14I 0.9900 . ?
C140 H14J 0.9900 . ?
C140 C158 1.667(9) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C3 1.478(3) . ?
N2 C3A 1.398(3) . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8A 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12 0.8800 . ?
N13 H13 0.8800 . ?
N16 H16A 0.8800 . ?
N17 H17A 0.8800 . ?
N18 H18A 0.8800 . ?
N19 H19 0.8800 . ?
N20 H20 0.8800 . ?
N21 H21 0.8800 . ?
N22 H22A 0.8800 . ?
N23 H23A 0.8800 . ?
N24 H24A 0.8800 . ?
N25 H25A 0.8800 . ?
N26 H26 0.8800 . ?
N27 H27 0.8800 . ?
O13 S1 1.4659(14) . ?
O14 S1 1.4604(16) . ?
O15 S1 1.4715(14) . ?
O16 S1 1.4809(15) . ?
O17 S2 1.4234(17) . ?
O18 S2 1.4920(18) . ?
O19 S2 1.4780(15) . ?
O20 S2 1.4583(16) . ?
C171 H17B 0.9900 . ?
C171 H17C 0.9900 . ?
C171 C139 1.632(13) . ?
C139 H13W 0.9800 . ?
C139 H13X 0.9800 . ?
C139 H13Y 0.9800 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C169 1.539(10) . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C169 H16D 0.9800 . ?
C159 H15F 0.9800 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C4 H4A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 H5A 0.9500 . ?
C5 N1 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3A C2A 1.3900 . ?
C3A C4A 1.3900 . ?
C2A H2AA 0.9500 . ?
C2A C1A 1.3900 . ?
C1A N1A 1.3900 . ?
C1A C150 1.892(10) 1_455 ?
N1A C5A 1.3900 . ?
C5A H5AA 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4AA 0.9500 . ?
O23 C153 1.362(5) . ?
O23 C154 1.400(5) . ?
C153 H15L 0.9900 . ?
C153 H15M 0.9900 . ?
C153 C164 1.572(6) . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
C155 H15P 0.9800 . ?
C155 C154 1.494(6) . ?
C164 H16M 0.9800 . ?
C164 H16N 0.9800 . ?
C164 H16O 0.9800 . ?
C154 H15Q 0.9900 . ?
C154 H15R 0.9900 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C146 H14M 0.9800 . ?
C146 C147 1.765(9) . ?
O21 C147 1.503(9) . ?
C148 H14N 0.9800 . ?
C148 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 C147 1.700(8) . ?
C149 C150 1.518(9) . ?
O22 C151 1.401(9) . ?
O22 C150 1.435(8) . ?
C151 C152 1.415(8) . ?
C166 C165 1.490(9) . ?
C166 O25 1.376(8) . ?
C167 O25 1.395(9) . ?
C167 C168 1.537(9) . ?

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
N3 C6 N2 111.50(17) . . ?
O1 C6 N2 123.49(19) . . ?
O1 C6 N3 124.95(18) . . ?
C8 C7 C12 119.25(17) . . ?
C8 C7 N3 124.02(18) . . ?
C12 C7 N3 116.45(16) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 N4 119.70(16) . . ?
C11 C12 C7 119.49(18) . . ?
C11 C12 N4 120.80(18) . . ?
N5 C13 N4 114.50(18) . . ?
O2 C13 N4 121.82(17) . . ?
O2 C13 N5 123.67(18) . . ?
C15 C14 C19 119.53(19) . . ?
C15 C14 N5 121.47(18) . . ?
C19 C14 N5 118.99(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 N6 119.79(17) . . ?
C18 C19 C14 118.9(2) . . ?
C18 C19 N6 121.22(19) . . ?
N6 C20 N7 112.08(16) . . ?
O3 C20 N6 123.77(19) . . ?
O3 C20 N7 124.15(18) . . ?
C22 C21 C26 118.08(18) . . ?
N7 C21 C22 124.10(18) . . ?
N7 C21 C26 117.81(16) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(2) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 N8 118.39(17) . . ?
C25 C26 C21 120.09(18) . . ?
C25 C26 N8 121.49(19) . . ?
N8 C27 N9 112.12(16) . . ?
O4 C27 N8 123.65(18) . . ?
O4 C27 N9 124.2(2) . . ?
C29 C28 C33 118.9(2) . . ?
C29 C28 N9 124.11(18) . . ?
C33 C28 N9 117.03(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 N10 119.27(18) . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 N10 120.32(18) . . ?
N10 C34 N11 112.16(17) . . ?
O5 C34 N10 124.15(18) . . ?
O5 C34 N11 123.69(17) . . ?
C36 C35 C40 120.13(18) . . ?
C36 C35 N11 120.66(18) . . ?
C40 C35 N11 119.14(15) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.76(18) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.83(19) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 119.64(16) . . ?
C35 C40 N12 117.84(16) . . ?
C39 C40 N12 122.52(18) . . ?
N12 C41 N13 111.64(17) . . ?
O6 C41 N12 123.83(16) . . ?
O6 C41 N13 124.52(18) . . ?
C43 C42 C46 116.84(19) . . ?
C43 C42 N13 125.38(18) . . ?
C46 C42 N13 117.8(2) . . ?
C42 C43 H43 121.0 . . ?
C42 C43 C44 118.0(2) . . ?
C44 C43 H43 121.0 . . ?
C43 C44 H44 116.8 . . ?
N14 C44 C43 126.5(3) . . ?
N14 C44 H44 116.8 . . ?
C46 C45 H45 117.4 . . ?
N14 C45 H45 117.4 . . ?
N14 C45 C46 125.3(3) . . ?
C42 C46 H46 120.5 . . ?
C45 C46 C42 119.0(2) . . ?
C45 C46 H46 120.5 . . ?
C48 C47 H47 121.3 . . ?
C51 C47 H47 121.3 . . ?
C51 C47 C48 117.4(3) . . ?
C47 C48 H48 117.7 . . ?
N15 C48 C47 124.6(4) . . ?
N15 C48 H48 117.7 . . ?
C50 C49 H49 117.1 . . ?
N15 C49 H49 117.1 . . ?
N15 C49 C50 125.7(5) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(3) . . ?
C51 C50 H50 119.4 . . ?
C47 C51 N16 125.8(3) . . ?
C50 C51 C47 115.6(3) . . ?
C50 C51 N16 118.6(2) . . ?
N17 C52 N16 110.8(2) . . ?
O7 C52 N16 124.5(3) . . ?
O7 C52 N17 124.6(3) . . ?
C54 C53 N17 120.7(3) . . ?
C58 C53 C54 121.5(3) . . ?
C58 C53 N17 117.7(2) . . ?
C53 C54 H54 122.0 . . ?
C53 C54 C55 116.0(3) . . ?
C55 C54 H54 122.0 . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 121.9(3) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 119.6(3) . . ?
C53 C58 N18 120.9(2) . . ?
C57 C58 N18 119.4(2) . . ?
N19 C59 N18 116.4(2) . . ?
O8 C59 N18 120.6(2) . . ?
O8 C59 N19 123.0(2) . . ?
C65 C60 C61 116.7(3) . . ?
N19 C60 C61 121.9(3) . . ?
N19 C60 C65 121.2(2) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 C60 122.9(3) . . ?
C62 C61 H61 118.6 . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.8(3) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 120.4 . . ?
C64 C63 C62 119.1(3) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 118.4 . . ?
C63 C64 C65 123.3(3) . . ?
C65 C64 H64 118.4 . . ?
C64 C65 C60 119.1(3) . . ?
C64 C65 N20 123.0(3) . . ?
N20 C65 C60 117.9(2) . . ?
N21 C66 N20 114.3(2) . . ?
O9 C66 N20 122.4(3) . . ?
O9 C66 N21 123.3(3) . . ?
C68 C67 C72 116.9(2) . . ?
C68 C67 N21 123.0(2) . . ?
C72 C67 N21 120.1(2) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 C67 122.5(3) . . ?
C69 C68 H68 118.7 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 119.9(3) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.6 . . ?
C71 C70 C69 118.8(2) . . ?
C71 C70 H70 120.6 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.2(2) . . ?
C72 C71 H71 119.4 . . ?
C67 C72 N22 119.13(19) . . ?
C71 C72 C67 120.6(2) . . ?
C71 C72 N22 120.21(19) . . ?
N22 C73 N23 113.08(17) . . ?
O10 C73 N22 122.8(2) . . ?
O10 C73 N23 124.15(18) . . ?
C75 C74 N23 123.84(19) . . ?
C79 C74 C75 118.37(18) . . ?
C79 C74 N23 117.77(16) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.3(2) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.3(2) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.6 . . ?
C76 C77 C78 118.9(2) . . ?
C78 C77 H77 120.6 . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.8(2) . . ?
C79 C78 H78 119.6 . . ?
C74 C79 N24 119.41(17) . . ?
C78 C79 C74 120.34(17) . . ?
C78 C79 N24 120.25(18) . . ?
N24 C80 N25 112.98(17) . . ?
O11 C80 N24 123.80(17) . . ?
O11 C80 N25 123.22(18) . . ?
C82 C81 C86 119.64(19) . . ?
C82 C81 N25 120.65(17) . . ?
C86 C81 N25 119.71(18) . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.70(19) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 120.1 . . ?
C84 C83 C82 119.7(2) . . ?
C84 C83 H83 120.1 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.2(2) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.83(19) . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 119.9(2) . . ?
C81 C86 N26 117.98(18) . . ?
C85 C86 N26 122.09(18) . . ?
N26 C87 N27 111.45(18) . . ?
O12 C87 N26 123.7(2) . . ?
O12 C87 N27 124.90(19) . . ?
C89 C88 C92 118.0(2) . . ?
C89 C88 N27 124.4(2) . . ?
C92 C88 N27 117.6(2) . . ?
C88 C89 H89 121.1 . . ?
C90 C89 C88 117.9(2) . . ?
C90 C89 H89 121.1 . . ?
C89 C90 H90 117.4 . . ?
N28 C90 C89 125.3(3) . . ?
N28 C90 H90 117.4 . . ?
C92 C91 H91 117.3 . . ?
N28 C91 H91 117.3 . . ?
N28 C91 C92 125.4(3) . . ?
C88 C92 H92 120.7 . . ?
C91 C92 C88 118.7(3) . . ?
C91 C92 H92 120.7 . . ?
H93A C93 H93B 107.1 . . ?
C94 C93 H93A 107.7 . . ?
C94 C93 H93B 107.7 . . ?
N29 C93 H93A 107.7 . . ?
N29 C93 H93B 107.7 . . ?
N29 C93 C94 118.60(17) . . ?
C93 C94 H94A 109.7 . . ?
C93 C94 H94B 109.7 . . ?
C93 C94 C95 109.67(19) . . ?
H94A C94 H94B 108.2 . . ?
C95 C94 H94A 109.7 . . ?
C95 C94 H94B 109.7 . . ?
C94 C95 H95A 108.5 . . ?
C94 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 C94 115.2(2) . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H97A C97 H97B 107.4 . . ?
C98 C97 H97A 108.3 . . ?
C98 C97 H97B 108.3 . . ?
C98 C97 N29 116.11(18) . . ?
N29 C97 H97A 108.3 . . ?
N29 C97 H97B 108.3 . . ?
C97 C98 H98A 109.4 . . ?
C97 C98 H98B 109.4 . . ?
C97 C98 C99 110.96(18) . . ?
H98A C98 H98B 108.0 . . ?
C99 C98 H98A 109.4 . . ?
C99 C98 H98B 109.4 . . ?
C98 C99 H99A 109.1 . . ?
C98 C99 H99B 109.1 . . ?
H99A C99 H99B 107.9 . . ?
C100 C99 C98 112.3(2) . . ?
C100 C99 H99A 109.1 . . ?
C100 C99 H99B 109.1 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
H10B C100 H10C 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10E C101 H10F 107.2 . . ?
C102 C101 H10E 108.0 . . ?
C102 C101 H10F 108.0 . . ?
C102 C101 N29 117.4(2) . . ?
N29 C101 H10E 108.0 . . ?
N29 C101 H10F 108.0 . . ?
C101 C102 H10G 109.9 . . ?
C101 C102 H10H 109.9 . . ?
C101 C102 C103 109.0(2) . . ?
H10G C102 H10H 108.3 . . ?
C103 C102 H10G 109.9 . . ?
C103 C102 H10H 109.9 . . ?
C102 C103 H10I 108.8 . . ?
C102 C103 H10J 108.8 . . ?
H10I C103 H10J 107.7 . . ?
C104 C103 C102 113.7(3) . . ?
C104 C103 H10I 108.8 . . ?
C104 C103 H10J 108.8 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
H10K C104 H10L 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
H10N C105 H10O 107.4 . . ?
C106 C105 H10N 108.3 . . ?
C106 C105 H10O 108.3 . . ?
C106 C105 N29 115.84(17) . . ?
N29 C105 H10N 108.3 . . ?
N29 C105 H10O 108.3 . . ?
C105 C106 H10P 109.3 . . ?
C105 C106 H10Q 109.3 . . ?
C105 C106 C107 111.83(19) . . ?
H10P C106 H10Q 107.9 . . ?
C107 C106 H10P 109.3 . . ?
C107 C106 H10Q 109.3 . . ?
C106 C107 H10R 108.9 . . ?
C106 C107 H10S 108.9 . . ?
H10R C107 H10S 107.7 . . ?
C108 C107 C106 113.5(2) . . ?
C108 C107 H10R 108.9 . . ?
C108 C107 H10S 108.9 . . ?
C107 C108 H10T 109.5 . . ?
C107 C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
H10T C108 H10U 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
H10W C109 H10X 107.4 . . ?
C110 C109 H10W 108.4 . . ?
C110 C109 H10X 108.4 . . ?
C110 C109 N30 115.71(19) . . ?
N30 C109 H10W 108.4 . . ?
N30 C109 H10X 108.4 . . ?
C109 C110 H11B 109.4 . . ?
C109 C110 H11C 109.4 . . ?
C109 C110 C111 111.2(2) . . ?
H11B C110 H11C 108.0 . . ?
C111 C110 H11B 109.4 . . ?
C111 C110 H11C 109.4 . . ?
C110 C111 H11D 109.1 . . ?
C110 C111 H11E 109.1 . . ?
C110 C111 C112 112.5(3) . . ?
H11D C111 H11E 107.8 . . ?
C112 C111 H11D 109.1 . . ?
C112 C111 H11E 109.1 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11I C113 H11J 107.4 . . ?
C114 C113 H11I 108.3 . . ?
C114 C113 H11J 108.3 . . ?
C114 C113 N30 116.00(18) . . ?
N30 C113 H11I 108.3 . . ?
N30 C113 H11J 108.3 . . ?
C113 C114 H11K 109.7 . . ?
C113 C114 H11L 109.7 . . ?
C113 C114 C115 109.79(19) . . ?
H11K C114 H11L 108.2 . . ?
C115 C114 H11K 109.7 . . ?
C115 C114 H11L 109.7 . . ?
C114 C115 H11M 108.8 . . ?
C114 C115 H11N 108.8 . . ?
H11M C115 H11N 107.7 . . ?
C116 C115 C114 113.7(2) . . ?
C116 C115 H11M 108.8 . . ?
C116 C115 H11N 108.8 . . ?
C115 C116 H116 115.8(15) . . ?
H11O C117 H11P 107.6 . . ?
C118 C117 H11O 108.6 . . ?
C118 C117 H11P 108.6 . . ?
C118 C117 N30 114.71(18) . . ?
N30 C117 H11O 108.6 . . ?
N30 C117 H11P 108.6 . . ?
C117 C118 H11Q 109.7 . . ?
C117 C118 H11R 109.7 . . ?
H11Q C118 H11R 108.2 . . ?
C119 C118 C117 109.6(2) . . ?
C119 C118 H11Q 109.7 . . ?
C119 C118 H11R 109.7 . . ?
C118 C119 H11S 109.4 . . ?
C118 C119 H11T 109.4 . . ?
C118 C119 C120 111.4(2) . . ?
H11S C119 H11T 108.0 . . ?
C120 C119 H11S 109.4 . . ?
C120 C119 H11T 109.4 . . ?
C119 C120 H12L 109.5 . . ?
C119 C120 H12M 109.5 . . ?
C119 C120 H12N 109.5 . . ?
H12L C120 H12M 109.5 . . ?
H12L C120 H12N 109.5 . . ?
H12M C120 H12N 109.5 . . ?
H12O C121 H12P 107.4 . . ?
C122 C121 H12O 108.3 . . ?
C122 C121 H12P 108.3 . . ?
N30 C121 H12O 108.3 . . ?
N30 C121 H12P 108.3 . . ?
N30 C121 C122 115.95(18) . . ?
C121 C122 H12Q 109.0 . . ?
C121 C122 H12R 109.0 . . ?
H12Q C122 H12R 107.8 . . ?
C123 C122 C121 112.8(2) . . ?
C123 C122 H12Q 109.0 . . ?
C123 C122 H12R 109.0 . . ?
C122 C123 H12S 108.2 . . ?
C122 C123 H12T 108.2 . . ?
C122 C123 C124 116.4(2) . . ?
H12S C123 H12T 107.3 . . ?
C124 C123 H12S 108.2 . . ?
C124 C123 H12T 108.2 . . ?
C123 C124 H12U 109.5 . . ?
C123 C124 H12V 109.5 . . ?
C123 C124 H12W 109.5 . . ?
H12U C124 H12V 109.5 . . ?
H12U C124 H12W 109.5 . . ?
H12V C124 H12W 109.5 . . ?
H12A C125 H12B 107.5 . . ?
C126 C125 H12A 108.4 . . ?
C126 C125 H12B 108.4 . . ?
C126 C125 N31 115.5(3) . . ?
N31 C125 H12A 108.4 . . ?
N31 C125 H12B 108.4 . . ?
C125 C126 H12C 109.7 . . ?
C125 C126 H12D 109.7 . . ?
H12C C126 H12D 108.2 . . ?
C127 C126 C125 110.0(3) . . ?
C127 C126 H12C 109.7 . . ?
C127 C126 H12D 109.7 . . ?
C126 C127 H12E 108.3 . . ?
C126 C127 H12F 108.3 . . ?
C126 C127 C128 115.7(4) . . ?
H12E C127 H12F 107.4 . . ?
C128 C127 H12E 108.3 . . ?
C128 C127 H12F 108.3 . . ?
C127 C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
H12J C129 H12K 107.3 . . ?
C130 C129 H12J 108.1 . . ?
C130 C129 H12K 108.1 . . ?
C130 C129 N31 116.9(3) . . ?
N31 C129 H12J 108.1 . . ?
N31 C129 H12K 108.1 . . ?
C129 C130 H13A 110.2 . . ?
C129 C130 H13B 110.2 . . ?
C129 C130 C131 107.7(3) . . ?
H13A C130 H13B 108.5 . . ?
C131 C130 H13A 110.2 . . ?
C131 C130 H13B 110.2 . . ?
C130 C131 H13C 109.3 . . ?
C130 C131 H13D 109.3 . . ?
H13C C131 H13D 108.0 . . ?
C132 C131 C130 111.5(4) . . ?
C132 C131 H13C 109.3 . . ?
C132 C131 H13D 109.3 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13E C132 H13F 109.5 . . ?
H13E C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13H C133 H13I 107.3 . . ?
C134 C133 H13H 108.2 . . ?
C134 C133 H13I 108.2 . . ?
N31 C133 H13H 108.2 . . ?
N31 C133 H13I 108.2 . . ?
N31 C133 C134 116.5(3) . . ?
C133 C134 H13J 109.1 . . ?
C133 C134 H13K 109.1 . . ?
H13J C134 H13K 107.9 . . ?
C135 C134 C133 112.4(4) . . ?
C135 C134 H13J 109.1 . . ?
C135 C134 H13K 109.1 . . ?
C134 C135 H13L 108.7 . . ?
C134 C135 H13M 108.7 . . ?
C134 C135 C136 114.2(4) . . ?
H13L C135 H13M 107.6 . . ?
C136 C135 H13L 108.7 . . ?
C136 C135 H13M 108.7 . . ?
C135 C136 H13N 109.5 . . ?
C135 C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
H13N C136 H13O 109.5 . . ?
H13N C136 H13P 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13Q C137 H13R 107.7 . . ?
C138 C137 H13Q 108.8 . . ?
C138 C137 H13R 108.8 . . ?
N31 C137 H13Q 108.8 . . ?
N31 C137 H13R 108.8 . . ?
N31 C137 C138 113.7(3) . . ?
C137 C138 H13S 106.8 . . ?
C137 C138 H13T 106.9 . . ?
C137 C138 H13U 113.8 . . ?
C137 C138 H13V 113.8 . . ?
C137 C138 C27A 89.3(3) . . ?
H13S C138 H13T 106.7 . . ?
H13U C138 H13V 111.0 . . ?
C171 C138 C137 121.9(5) . . ?
C171 C138 H13S 106.8 . . ?
C171 C138 H13T 106.8 . . ?
C27A C138 H13U 113.8 . . ?
C27A C138 H13V 113.8 . . ?
H14A C141 H14B 107.3 . . ?
C142 C141 H14A 108.1 . . ?
C142 C141 H14B 108.1 . . ?
C142 C141 N32 116.9(3) . . ?
N32 C141 H14A 108.1 . . ?
N32 C141 H14B 108.1 . . ?
C141 C142 H14C 111.1 . . ?
C141 C142 H14D 111.1 . . ?
C141 C142 C143 103.1(3) . . ?
H14C C142 H14D 109.1 . . ?
C143 C142 H14C 111.1 . . ?
C143 C142 H14D 111.2 . . ?
C142 C143 H14E 110.3 . . ?
C142 C143 H14F 110.3 . . ?
H14E C143 H14F 108.5 . . ?
C144 C143 C142 107.1(6) . . ?
C144 C143 H14E 110.3 . . ?
C144 C143 H14F 110.3 . . ?
H14G C145 H14H 107.4 . . ?
C170 C145 H14G 108.4 . . ?
C170 C145 H14H 108.4 . . ?
C170 C145 N32 115.6(2) . . ?
N32 C145 H14G 108.4 . . ?
N32 C145 H14H 108.4 . . ?
C145 C170 H17D 109.7 . . ?
C145 C170 H17E 109.7 . . ?
C145 C170 C157 109.9(3) . . ?
H17D C170 H17E 108.2 . . ?
C157 C170 H17D 109.7 . . ?
C157 C170 H17E 109.7 . . ?
C170 C157 H15A 109.2 . . ?
C170 C157 H15B 109.2 . . ?
H15A C157 H15B 107.9 . . ?
C159 C157 C170 112.1(4) . . ?
C159 C157 H15A 109.2 . . ?
C159 C157 H15B 109.2 . . ?
H16E C162 H16F 107.2 . . ?
C161 C162 H16E 107.8 . . ?
C161 C162 H16F 107.8 . . ?
C161 C162 N32 117.9(2) . . ?
N32 C162 H16E 107.8 . . ?
N32 C162 H16F 107.8 . . ?
C162 C161 H16G 109.7 . . ?
C162 C161 H16H 109.7 . . ?
C162 C161 C163 109.8(3) . . ?
H16G C161 H16H 108.2 . . ?
C163 C161 H16G 109.7 . . ?
C163 C161 H16H 109.7 . . ?
C161 C163 H16I 108.1 . . ?
C161 C163 H16J 108.1 . . ?
H16I C163 H16J 107.3 . . ?
C156 C163 C161 116.8(3) . . ?
C156 C163 H16I 108.1 . . ?
C156 C163 H16J 108.1 . . ?
C163 C156 H15C 109.5 . . ?
C163 C156 H15D 109.5 . . ?
C163 C156 H15E 109.5 . . ?
H15C C156 H15D 109.5 . . ?
H15C C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
H16K C160 H16L 107.4 . . ?
C140 C160 H16K 108.3 . . ?
C140 C160 H16L 108.3 . . ?
N32 C160 H16K 108.3 . . ?
N32 C160 H16L 108.3 . . ?
N32 C160 C140 115.8(3) . . ?
C160 C140 H14I 111.0 . . ?
C160 C140 H14J 111.0 . . ?
C160 C140 C158 103.9(4) . . ?
H14I C140 H14J 109.0 . . ?
C158 C140 H14I 111.0 . . ?
C158 C140 H14J 111.0 . . ?
C6 N2 H2A 122.6 . . ?
C6 N2 H2B 111.3 . . ?
C6 N2 C3 114.72(19) . . ?
C6 N2 C3A 137.3(2) . . ?
C3 N2 H2A 122.6 . . ?
C3A N2 H2B 111.3 . . ?
C6 N3 C7 127.54(17) . . ?
C6 N3 H3 116.2 . . ?
C7 N3 H3 116.2 . . ?
C12 N4 H4 120.4 . . ?
C13 N4 C12 119.19(17) . . ?
C13 N4 H4 120.4 . . ?
C13 N5 C14 124.57(17) . . ?
C13 N5 H5 117.7 . . ?
C14 N5 H5 117.7 . . ?
C19 N6 H6 117.1 . . ?
C20 N6 C19 125.78(16) . . ?
C20 N6 H6 117.1 . . ?
C20 N7 C21 128.39(15) . . ?
C20 N7 H7 115.8 . . ?
C21 N7 H7 115.8 . . ?
C26 N8 H8A 118.1 . . ?
C27 N8 C26 123.82(16) . . ?
C27 N8 H8A 118.1 . . ?
C27 N9 C28 127.81(17) . . ?
C27 N9 H9A 116.1 . . ?
C28 N9 H9A 116.1 . . ?
C33 N10 H10A 118.4 . . ?
C34 N10 C33 123.13(18) . . ?
C34 N10 H10A 118.4 . . ?
C34 N11 C35 120.88(16) . . ?
C34 N11 H11A 119.6 . . ?
C35 N11 H11A 119.6 . . ?
C40 N12 H12 116.3 . . ?
C41 N12 C40 127.35(16) . . ?
C41 N12 H12 116.3 . . ?
C41 N13 C42 126.96(18) . . ?
C41 N13 H13 116.5 . . ?
C42 N13 H13 116.5 . . ?
C45 N14 C44 114.3(2) . . ?
C49 N15 C48 114.8(4) . . ?
C51 N16 H16A 116.4 . . ?
C52 N16 C51 127.1(2) . . ?
C52 N16 H16A 116.4 . . ?
C52 N17 C53 127.8(2) . . ?
C52 N17 H17A 116.1 . . ?
C53 N17 H17A 116.1 . . ?
C58 N18 H18A 118.5 . . ?
C59 N18 C58 123.0(2) . . ?
C59 N18 H18A 118.5 . . ?
C59 N19 C60 125.7(2) . . ?
C59 N19 H19 117.2 . . ?
C60 N19 H19 117.2 . . ?
C65 N20 H20 117.1 . . ?
C66 N20 C65 125.9(2) . . ?
C66 N20 H20 117.1 . . ?
C66 N21 C67 127.0(2) . . ?
C66 N21 H21 116.5 . . ?
C67 N21 H21 116.5 . . ?
C72 N22 H22A 117.6 . . ?
C73 N22 C72 124.85(17) . . ?
C73 N22 H22A 117.6 . . ?
C73 N23 C74 128.42(16) . . ?
C73 N23 H23A 115.8 . . ?
C74 N23 H23A 115.8 . . ?
C79 N24 H24A 118.8 . . ?
C80 N24 C79 122.36(17) . . ?
C80 N24 H24A 118.8 . . ?
C80 N25 C81 119.74(17) . . ?
C80 N25 H25A 120.1 . . ?
C81 N25 H25A 120.1 . . ?
C86 N26 H26 116.8 . . ?
C87 N26 C86 126.45(18) . . ?
C87 N26 H26 116.8 . . ?
C87 N27 C88 125.66(19) . . ?
C87 N27 H27 117.2 . . ?
C88 N27 H27 117.2 . . ?
C90 N28 C91 114.7(2) . . ?
C93 N29 C97 108.47(16) . . ?
C93 N29 C101 108.93(15) . . ?
C93 N29 C105 112.23(15) . . ?
C101 N29 C97 110.65(15) . . ?
C101 N29 C105 109.12(16) . . ?
C105 N29 C97 107.44(14) . . ?
C113 N30 C109 110.58(17) . . ?
C113 N30 C117 110.28(16) . . ?
C117 N30 C109 106.37(16) . . ?
C121 N30 C109 111.07(16) . . ?
C121 N30 C113 106.47(16) . . ?
C121 N30 C117 112.13(17) . . ?
C125 N31 C129 112.0(2) . . ?
C125 N31 C133 105.7(2) . . ?
C129 N31 C133 110.3(4) . . ?
C137 N31 C125 113.3(4) . . ?
C137 N31 C129 105.4(3) . . ?
C137 N31 C133 110.1(3) . . ?
C141 N32 C145 110.8(2) . . ?
C141 N32 C162 104.63(19) . . ?
C145 N32 C162 110.0(2) . . ?
C160 N32 C141 116.4(3) . . ?
C160 N32 C145 104.8(2) . . ?
C160 N32 C162 110.2(3) . . ?
O13 S1 O15 109.24(9) . . ?
O13 S1 O16 108.09(8) . . ?
O14 S1 O13 109.97(9) . . ?
O14 S1 O15 109.50(8) . . ?
O14 S1 O16 110.85(9) . . ?
O15 S1 O16 109.15(8) . . ?
O17 S2 O18 108.64(13) . . ?
O17 S2 O19 110.35(9) . . ?
O17 S2 O20 112.60(11) . . ?
O19 S2 O18 107.59(10) . . ?
O20 S2 O18 107.21(10) . . ?
O20 S2 O19 110.25(9) . . ?
C138 C171 H17B 105.9 . . ?
C138 C171 H17C 105.9 . . ?
H17B C171 H17C 106.2 . . ?
C139 C171 C138 125.8(7) . . ?
C139 C171 H17B 105.9 . . ?
C139 C171 H17C 105.9 . . ?
C171 C139 H13W 109.5 . . ?
C171 C139 H13X 109.5 . . ?
C171 C139 H13Y 109.5 . . ?
H13W C139 H13X 109.5 . . ?
H13W C139 H13Y 109.5 . . ?
H13X C139 H13Y 109.5 . . ?
C138 C27A H27A 101.9 . . ?
C138 C27A H27B 101.9 . . ?
H27A C27A H27B 104.7 . . ?
C169 C27A C138 140.6(6) . . ?
C169 C27A H27A 101.9 . . ?
C169 C27A H27B 101.9 . . ?
C27A C169 H16B 109.5 . . ?
C27A C169 H16C 109.5 . . ?
C27A C169 H16D 109.5 . . ?
H16B C169 H16C 109.5 . . ?
H16B C169 H16D 109.5 . . ?
H16C C169 H16D 109.5 . . ?
C157 C159 H15F 109.5 . . ?
C157 C159 H15G 109.5 . . ?
C157 C159 H15H 109.5 . . ?
H15F C159 H15G 109.5 . . ?
H15F C159 H15H 109.5 . . ?
H15G C159 H15H 109.5 . . ?
C140 C158 H15I 109.5 . . ?
C140 C158 H15J 109.5 . . ?
C140 C158 H15K 109.5 . . ?
H15I C158 H15J 109.5 . . ?
H15I C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C5 C4 H4A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 C4 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C5 N1 C1 120.0 . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 N2 125.98(16) . . ?
C2 C3 N2 113.99(16) . . ?
C2 C3 C4 120.0 . . ?
C2A C3A N2 121.95(19) . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A N2 118.05(19) . . ?
C3A C2A H2AA 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C1A C2A H2AA 120.0 . . ?
C2A C1A N1A 120.0 . . ?
C2A C1A C150 89.8(2) . 1_455 ?
N1A C1A C150 123.3(4) . 1_455 ?
C5A N1A C1A 120.0 . . ?
N1A C5A H5AA 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C153 O23 C154 113.0(3) . . ?
O23 C153 H15L 111.1 . . ?
O23 C153 H15M 111.1 . . ?
O23 C153 C164 103.1(3) . . ?
H15L C153 H15M 109.1 . . ?
C164 C153 H15L 111.1 . . ?
C164 C153 H15M 111.1 . . ?
H15N C155 H15O 109.5 . . ?
H15N C155 H15P 109.5 . . ?
H15O C155 H15P 109.5 . . ?
C154 C155 H15N 109.5 . . ?
C154 C155 H15O 109.5 . . ?
C154 C155 H15P 109.5 . . ?
C153 C164 H16M 109.5 . . ?
C153 C164 H16N 109.5 . . ?
C153 C164 H16O 109.5 . . ?
H16M C164 H16N 109.5 . . ?
H16M C164 H16O 109.5 . . ?
H16N C164 H16O 109.5 . . ?
O23 C154 C155 109.3(3) . . ?
O23 C154 H15Q 109.8 . . ?
O23 C154 H15R 109.8 . . ?
C155 C154 H15Q 109.8 . . ?
C155 C154 H15R 109.8 . . ?
H15Q C154 H15R 108.3 . . ?
H14K C146 H14L 109.5 . . ?
H14K C146 H14M 109.5 . . ?
H14L C146 H14M 109.5 . . ?
C147 C146 H14K 109.5 . . ?
C147 C146 H14L 109.5 . . ?
C147 C146 H14M 109.5 . . ?
H14N C148 H14O 109.5 . . ?
H14N C148 H14P 109.5 . . ?
H14O C148 H14P 109.5 . . ?
C147 C148 H14N 109.5 . . ?
C147 C148 H14O 109.5 . . ?
C147 C148 H14P 109.5 . . ?
O21 C147 C146 131.6(5) . . ?
O21 C147 C148 119.0(7) . . ?
C148 C147 C146 108.7(4) . . ?
C151 O22 C150 115.4(7) . . ?
O22 C151 C152 113.0(7) . . ?
C149 C150 C1A 88.0(7) . 1_655 ?
O22 C150 C1A 136.3(7) . 1_655 ?
O22 C150 C149 105.3(6) . . ?
O25 C166 C165 114.1(6) . . ?
O25 C167 C168 105.6(6) . . ?
C166 O25 C167 116.8(7) . . ?

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
C6 N2 C3 C4 -40.3(3) . . . . ?
C6 N2 C3 C2 141.72(16) . . . . ?
C6 N2 C3A C2A -162.5(3) . . . . ?
C6 N2 C3A C4A 18.5(4) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C7 C12 N4 C13 -71.5(2) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
C8 C7 C12 N4 -178.89(18) . . . . ?
C8 C7 N3 C6 -30.4(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C10 C11 C12 N4 177.9(2) . . . . ?
C11 C12 N4 C13 109.5(2) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C12 C7 N3 C6 155.65(19) . . . . ?
C14 C15 C16 C17 2.2(4) . . . . ?
C14 C19 N6 C20 149.0(2) . . . . ?
C15 C14 C19 C18 1.3(3) . . . . ?
C15 C14 C19 N6 177.6(2) . . . . ?
C15 C14 N5 C13 -35.1(3) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C17 C18 C19 N6 -176.8(2) . . . . ?
C18 C19 N6 C20 -34.8(3) . . . . ?
C19 C14 C15 C16 -2.2(4) . . . . ?
C19 C14 N5 C13 145.2(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C26 N8 C27 -128.8(2) . . . . ?
C22 C21 C26 C25 3.2(3) . . . . ?
C22 C21 C26 N8 -174.93(18) . . . . ?
C22 C21 N7 C20 -8.0(3) . . . . ?
C22 C23 C24 C25 2.5(4) . . . . ?
C23 C24 C25 C26 -2.5(4) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C24 C25 C26 N8 177.6(2) . . . . ?
C25 C26 N8 C27 53.1(3) . . . . ?
C26 C21 C22 C23 -3.1(3) . . . . ?
C26 C21 N7 C20 172.36(19) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C28 C33 N10 C34 128.0(2) . . . . ?
C29 C28 C33 C32 -0.7(4) . . . . ?
C29 C28 C33 N10 179.0(2) . . . . ?
C29 C28 N9 C27 -6.3(4) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C28 -0.5(4) . . . . ?
C31 C32 C33 N10 179.8(3) . . . . ?
C32 C33 N10 C34 -52.2(3) . . . . ?
C33 C28 C29 C30 1.6(4) . . . . ?
C33 C28 N9 C27 173.7(2) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C35 C40 N12 C41 156.60(19) . . . . ?
C36 C35 C40 C39 0.0(3) . . . . ?
C36 C35 C40 N12 178.98(18) . . . . ?
C36 C35 N11 C34 82.5(2) . . . . ?
C36 C37 C38 C39 1.5(3) . . . . ?
C37 C38 C39 C40 -1.5(3) . . . . ?
C38 C39 C40 C35 0.7(3) . . . . ?
C38 C39 C40 N12 -178.18(18) . . . . ?
C39 C40 N12 C41 -24.5(3) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?
C40 C35 N11 C34 -100.6(2) . . . . ?
C42 C43 C44 N14 1.7(5) . . . . ?
C43 C42 C46 C45 -1.3(4) . . . . ?
C43 C42 N13 C41 12.4(3) . . . . ?
C43 C44 N14 C45 -0.3(5) . . . . ?
C46 C42 C43 C44 -0.8(4) . . . . ?
C46 C42 N13 C41 -168.4(2) . . . . ?
C46 C45 N14 C44 -2.2(5) . . . . ?
C47 C48 N15 C49 -8.4(8) . . . . ?
C47 C51 N16 C52 -4.1(5) . . . . ?
C48 C47 C51 C50 -6.1(5) . . . . ?
C48 C47 C51 N16 174.1(3) . . . . ?
C49 C50 C51 C47 0.8(6) . . . . ?
C49 C50 C51 N16 -179.5(4) . . . . ?
C50 C49 N15 C48 2.2(8) . . . . ?
C50 C51 N16 C52 176.2(3) . . . . ?
C51 C47 C48 N15 10.7(7) . . . . ?
C53 C54 C55 C56 -3.2(6) . . . . ?
C53 C58 N18 C59 96.0(3) . . . . ?
C54 C53 C58 C57 -1.5(4) . . . . ?
C54 C53 C58 N18 -178.4(3) . . . . ?
C54 C53 N17 C52 42.2(4) . . . . ?
C54 C55 C56 C57 4.3(7) . . . . ?
C55 C56 C57 C58 -3.8(6) . . . . ?
C56 C57 C58 C53 2.4(5) . . . . ?
C56 C57 C58 N18 179.3(3) . . . . ?
C57 C58 N18 C59 -81.0(3) . . . . ?
C58 C53 C54 C55 1.8(5) . . . . ?
C58 C53 N17 C52 -140.5(3) . . . . ?
C60 C61 C62 C63 -3.8(5) . . . . ?
C60 C65 N20 C66 -153.8(3) . . . . ?
C61 C60 C65 C64 -3.1(4) . . . . ?
C61 C60 C65 N20 178.7(2) . . . . ?
C61 C60 N19 C59 41.2(4) . . . . ?
C61 C62 C63 C64 1.4(5) . . . . ?
C62 C63 C64 C65 0.0(5) . . . . ?
C63 C64 C65 C60 0.9(4) . . . . ?
C63 C64 C65 N20 179.0(3) . . . . ?
C64 C65 N20 C66 28.1(4) . . . . ?
C65 C60 C61 C62 4.7(4) . . . . ?
C65 C60 N19 C59 -143.7(3) . . . . ?
C67 C68 C69 C70 0.1(5) . . . . ?
C67 C72 N22 C73 140.5(2) . . . . ?
C68 C67 C72 C71 2.1(4) . . . . ?
C68 C67 C72 N22 179.0(2) . . . . ?
C68 C67 N21 C66 -19.9(4) . . . . ?
C68 C69 C70 C71 -0.5(4) . . . . ?
C69 C70 C71 C72 1.7(4) . . . . ?
C70 C71 C72 C67 -2.6(3) . . . . ?
C70 C71 C72 N22 -179.4(2) . . . . ?
C71 C72 N22 C73 -42.6(3) . . . . ?
C72 C67 C68 C69 -1.0(4) . . . . ?
C72 C67 N21 C66 160.7(3) . . . . ?
C74 C75 C76 C77 -0.7(4) . . . . ?
C74 C79 N24 C80 -128.0(2) . . . . ?
C75 C74 C79 C78 0.5(3) . . . . ?
C75 C74 C79 N24 -178.7(2) . . . . ?
C75 C74 N23 C73 6.5(3) . . . . ?
C75 C76 C77 C78 1.2(4) . . . . ?
C76 C77 C78 C79 -0.8(4) . . . . ?
C77 C78 C79 C74 0.0(3) . . . . ?
C77 C78 C79 N24 179.2(2) . . . . ?
C78 C79 N24 C80 52.8(3) . . . . ?
C79 C74 C75 C76 -0.1(4) . . . . ?
C79 C74 N23 C73 -175.0(2) . . . . ?
C81 C82 C83 C84 0.0(4) . . . . ?
C81 C86 N26 C87 -151.4(2) . . . . ?
C82 C81 C86 C85 1.5(3) . . . . ?
C82 C81 C86 N26 -177.01(19) . . . . ?
C82 C81 N25 C80 -96.9(2) . . . . ?
C82 C83 C84 C85 0.8(4) . . . . ?
C83 C84 C85 C86 -0.5(3) . . . . ?
C84 C85 C86 C81 -0.7(3) . . . . ?
C84 C85 C86 N26 177.8(2) . . . . ?
C85 C86 N26 C87 30.2(3) . . . . ?
C86 C81 C82 C83 -1.2(3) . . . . ?
C86 C81 N25 C80 83.0(2) . . . . ?
C88 C89 C90 N28 -0.1(4) . . . . ?
C89 C88 C92 C91 2.9(3) . . . . ?
C89 C88 N27 C87 -16.0(3) . . . . ?
C89 C90 N28 C91 2.2(4) . . . . ?
C92 C88 C89 C90 -2.5(3) . . . . ?
C92 C88 N27 C87 163.0(2) . . . . ?
C92 C91 N28 C90 -1.8(4) . . . . ?
C93 C94 C95 C96 -179.0(2) . . . . ?
C94 C93 N29 C97 -65.9(2) . . . . ?
C94 C93 N29 C101 173.55(18) . . . . ?
C94 C93 N29 C105 52.6(2) . . . . ?
C97 C98 C99 C100 178.3(2) . . . . ?
C98 C97 N29 C93 -178.30(18) . . . . ?
C98 C97 N29 C101 -58.9(2) . . . . ?
C98 C97 N29 C105 60.2(2) . . . . ?
C101 C102 C103 C104 178.2(3) . . . . ?
C102 C101 N29 C93 67.5(2) . . . . ?
C102 C101 N29 C97 -51.6(2) . . . . ?
C102 C101 N29 C105 -169.66(18) . . . . ?
C105 C106 C107 C108 -168.8(2) . . . . ?
C106 C105 N29 C93 62.1(2) . . . . ?
C106 C105 N29 C97 -178.75(19) . . . . ?
C106 C105 N29 C101 -58.7(2) . . . . ?
C109 C110 C111 C112 -179.8(2) . . . . ?
C110 C109 N30 C113 -56.8(2) . . . . ?
C110 C109 N30 C117 -176.50(18) . . . . ?
C110 C109 N30 C121 61.2(2) . . . . ?
C113 C114 C115 C116 178.2(2) . . . . ?
C114 C113 N30 C109 -65.5(2) . . . . ?
C114 C113 N30 C117 51.8(3) . . . . ?
C114 C113 N30 C121 173.7(2) . . . . ?
C117 C118 C119 C120 -176.95(19) . . . . ?
C118 C117 N30 C109 178.31(16) . . . . ?
C118 C117 N30 C113 58.4(2) . . . . ?
C118 C117 N30 C121 -60.1(2) . . . . ?
C121 C122 C123 C124 177.0(2) . . . . ?
C122 C121 N30 C109 52.6(3) . . . . ?
C122 C121 N30 C113 173.1(2) . . . . ?
C122 C121 N30 C117 -66.2(3) . . . . ?
C125 C126 C127 C128 -179.0(4) . . . . ?
C126 C125 N31 C129 -55.3(5) . . . . ?
C126 C125 N31 C133 -175.5(3) . . . . ?
C126 C125 N31 C137 63.8(4) . . . . ?
C129 C130 C131 C132 173.8(4) . . . . ?
C130 C129 N31 C125 -58.5(5) . . . . ?
C130 C129 N31 C133 58.9(4) . . . . ?
C130 C129 N31 C137 177.8(4) . . . . ?
C133 C134 C135 C136 177.3(6) . . . . ?
C134 C133 N31 C125 175.9(4) . . . . ?
C134 C133 N31 C129 54.6(5) . . . . ?
C134 C133 N31 C137 -61.3(5) . . . . ?
C137 C138 C171 C139 173.1(6) . . . . ?
C137 C138 C27A C169 -58.7(8) . . . . ?
C138 C137 N31 C125 45.2(4) . . . . ?
C138 C137 N31 C129 168.0(4) . . . . ?
C138 C137 N31 C133 -73.0(5) . . . . ?
C141 C142 C143 C144 167.7(6) . . . . ?
C142 C141 N32 C145 -58.0(4) . . . . ?
C142 C141 N32 C162 -176.5(4) . . . . ?
C142 C141 N32 C160 61.6(5) . . . . ?
C145 C170 C157 C159 69.4(5) . . . . ?
C170 C145 N32 C141 -57.0(3) . . . . ?
C170 C145 N32 C162 58.2(3) . . . . ?
C170 C145 N32 C160 176.6(3) . . . . ?
C162 C161 C163 C156 -175.5(4) . . . . ?
C161 C162 N32 C141 173.7(3) . . . . ?
C161 C162 N32 C145 54.7(4) . . . . ?
C161 C162 N32 C160 -60.4(4) . . . . ?
C140 C160 N32 C141 53.6(6) . . . . ?
C140 C160 N32 C145 176.4(5) . . . . ?
C140 C160 N32 C162 -65.3(6) . . . . ?
N2 C6 N3 C7 171.81(17) . . . . ?
N2 C3A C2A C1A -178.9(3) . . . . ?
N2 C3A C4A C5A 179.0(2) . . . . ?
N3 C6 N2 C3 -169.16(18) . . . . ?
N3 C6 N2 C3A -179.3(3) . . . . ?
N3 C7 C8 C9 -173.3(2) . . . . ?
N3 C7 C12 C11 174.35(19) . . . . ?
N3 C7 C12 N4 -4.7(3) . . . . ?
N4 C13 N5 C14 179.41(18) . . . . ?
N5 C13 N4 C12 163.82(17) . . . . ?
N5 C14 C15 C16 178.2(2) . . . . ?
N5 C14 C19 C18 -179.0(2) . . . . ?
N5 C14 C19 N6 -2.7(3) . . . . ?
N6 C20 N7 C21 -175.85(18) . . . . ?
N7 C20 N6 C19 172.71(19) . . . . ?
N7 C21 C22 C23 177.2(2) . . . . ?
N7 C21 C26 C25 -177.17(19) . . . . ?
N7 C21 C26 N8 4.7(3) . . . . ?
N8 C27 N9 C28 177.4(2) . . . . ?
N9 C27 N8 C26 -174.51(19) . . . . ?
N9 C28 C29 C30 -178.4(3) . . . . ?
N9 C28 C33 C32 179.3(2) . . . . ?
N9 C28 C33 N10 -1.0(3) . . . . ?
N10 C34 N11 C35 165.45(16) . . . . ?
N11 C34 N10 C33 179.06(18) . . . . ?
N11 C35 C36 C37 176.83(19) . . . . ?
N11 C35 C40 C39 -176.89(18) . . . . ?
N11 C35 C40 N12 2.1(3) . . . . ?
N12 C41 N13 C42 171.52(18) . . . . ?
N13 C41 N12 C40 177.72(17) . . . . ?
N13 C42 C43 C44 178.4(2) . . . . ?
N13 C42 C46 C45 179.4(2) . . . . ?
N14 C45 C46 C42 3.0(4) . . . . ?
N15 C49 C50 C51 1.5(8) . . . . ?
N16 C52 N17 C53 174.0(2) . . . . ?
N17 C52 N16 C51 -172.3(2) . . . . ?
N17 C53 C54 C55 179.1(3) . . . . ?
N17 C53 C58 C57 -178.8(3) . . . . ?
N17 C53 C58 N18 4.3(4) . . . . ?
N18 C59 N19 C60 -176.0(2) . . . . ?
N19 C59 N18 C58 -163.9(2) . . . . ?
N19 C60 C61 C62 -180.0(3) . . . . ?
N19 C60 C65 C64 -178.5(2) . . . . ?
N19 C60 C65 N20 3.3(4) . . . . ?
N20 C66 N21 C67 178.5(2) . . . . ?
N21 C66 N20 C65 -177.1(2) . . . . ?
N21 C67 C68 C69 179.6(3) . . . . ?
N21 C67 C72 C71 -178.4(2) . . . . ?
N21 C67 C72 N22 -1.5(3) . . . . ?
N22 C73 N23 C74 -175.96(19) . . . . ?
N23 C73 N22 C72 172.85(19) . . . . ?
N23 C74 C75 C76 178.3(2) . . . . ?
N23 C74 C79 C78 -178.05(19) . . . . ?
N23 C74 C79 N24 2.7(3) . . . . ?
N24 C80 N25 C81 -165.71(16) . . . . ?
N25 C80 N24 C79 -175.50(16) . . . . ?
N25 C81 C82 C83 178.7(2) . . . . ?
N25 C81 C86 C85 -178.38(19) . . . . ?
N25 C81 C86 N26 3.1(3) . . . . ?
N26 C87 N27 C88 -163.39(18) . . . . ?
N27 C87 N26 C86 -178.46(18) . . . . ?
N27 C88 C89 C90 176.5(2) . . . . ?
N27 C88 C92 C91 -176.2(2) . . . . ?
N28 C91 C92 C88 -0.7(4) . . . . ?
N29 C93 C94 C95 168.02(18) . . . . ?
N29 C97 C98 C99 170.24(18) . . . . ?
N29 C101 C102 C103 -164.9(2) . . . . ?
N29 C105 C106 C107 -179.91(19) . . . . ?
N30 C109 C110 C111 -171.0(2) . . . . ?
N30 C113 C114 C115 171.7(2) . . . . ?
N30 C117 C118 C119 -172.05(17) . . . . ?
N30 C121 C122 C123 167.8(2) . . . . ?
N31 C125 C126 C127 -175.4(3) . . . . ?
N31 C129 C130 C131 170.6(4) . . . . ?
N31 C133 C134 C135 179.4(5) . . . . ?
N31 C137 C138 C171 -155.8(5) . . . . ?
N31 C137 C138 C27A 142.2(4) . . . . ?
N32 C141 C142 C143 174.1(4) . . . . ?
N32 C145 C170 C157 175.4(3) . . . . ?
N32 C162 C161 C163 173.5(3) . . . . ?
N32 C160 C140 C158 -171.7(6) . . . . ?
O1 C6 N2 C3 13.6(3) . . . . ?
O1 C6 N2 C3A 3.5(4) . . . . ?
O1 C6 N3 C7 -11.0(3) . . . . ?
O2 C13 N4 C12 -17.5(3) . . . . ?
O2 C13 N5 C14 0.7(3) . . . . ?
O3 C20 N6 C19 -8.0(3) . . . . ?
O3 C20 N7 C21 4.9(3) . . . . ?
O4 C27 N8 C26 6.0(4) . . . . ?
O4 C27 N9 C28 -3.1(4) . . . . ?
O5 C34 N10 C33 -1.3(3) . . . . ?
O5 C34 N11 C35 -14.2(3) . . . . ?
O6 C41 N12 C40 -1.7(3) . . . . ?
O6 C41 N13 C42 -9.1(3) . . . . ?
O7 C52 N16 C51 5.2(4) . . . . ?
O7 C52 N17 C53 -3.5(4) . . . . ?
O8 C59 N18 C58 17.6(4) . . . . ?
O8 C59 N19 C60 2.5(4) . . . . ?
O9 C66 N20 C65 2.9(4) . . . . ?
O9 C66 N21 C67 -1.5(5) . . . . ?
O10 C73 N22 C72 -8.3(4) . . . . ?
O10 C73 N23 C74 5.3(4) . . . . ?
O11 C80 N24 C79 4.3(3) . . . . ?
O11 C80 N25 C81 14.5(3) . . . . ?
O12 C87 N26 C86 1.8(3) . . . . ?
O12 C87 N27 C88 16.3(3) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C5 C4 C3 N2 -177.8(2) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 N2 178.1(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3A C2A C1A N1A 0.0 . . . . ?
C3A C2A C1A C150 -129.2(4) . . . 1_455 ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C1A N1A C5A 0.0 . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
N1A C5A C4A C3A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C153 O23 C154 C155 161.3(4) . . . . ?
C154 O23 C153 C164 -177.1(4) . . . . ?
C151 O22 C150 C1A -81.2(14) . . . 1_655 ?
C151 O22 C150 C149 175.2(7) . . . . ?
C150 C1A N1A C5A 112.1(4) 1_455 . . . ?
C150 O22 C151 C152 -178.5(7) . . . . ?
C165 C166 O25 C167 162.3(10) . . . . ?
C168 C167 O25 C166 -171.1(10) . . . . ?

_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_01_a
_database_code_depnum_ccdc_archive 'CCDC 2394496'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_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         
'C102 H128 N24 O10 P4 Pt2, 2(O4 S), 4(C3 H7 N O), 2(H2 O), C3 H6 O, 2(C3 H4 N O)'
_chemical_formula_sum            'C123 H180 N30 O28 P4 Pt2 S2'
_chemical_formula_weight         3105.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.2638(17)
_cell_length_b                   19.9885(14)
_cell_length_c                   33.454(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13550.3(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.7809.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5819
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            125089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.357
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      191.0
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II '
_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                9611
_reflns_number_total             12401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.872
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.00157(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12401
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.129
_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)+(0.0741P)²+26.1451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(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
 N15-C62 = N15-C61 = N13_$1-C55_$1 = N13_$1-C56_$1
 1.45 with sigma of 0.02
 N15-C60 = N13_$1-C54_$1
 1.37 with sigma of 0.02
 O12-C54 = O14_$1-C60_$1
 1.21 with sigma of 0.02
 C60-C62
 2.44 with sigma of 0.02
 C60-C61
 2.44 with sigma of 0.02
 C54-C55
 2.44 with sigma of 0.02
 C54-C56
 2.44 with sigma of 0.02
 C62-C61
 2.51 with sigma of 0.02
 C55-C56
 2.51 with sigma of 0.02
 O14-N15
 2.23 with sigma of 0.02
 O12-N13
 2.23 with sigma of 0.02
 C55-O12
 2.71 with sigma of 0.02
 O14-C62
 2.71 with sigma of 0.02
 O14-C61
 3.55 with sigma of 0.02
 O12-C56
 3.55 with sigma of 0.02
 N14-C59 = N14-C58
 1.45 with sigma of 0.02
 N14-C57
 1.37 with sigma of 0.02
 C57-C59
 2.44 with sigma of 0.02
 C57-C58
 2.44 with sigma of 0.02
 O13-C57
 1.21 with sigma of 0.02
 O13-N14
 2.23 with sigma of 0.02
 O13-C58
 2.71 with sigma of 0.02
 C59-O13
 3.55 with sigma of 0.02
3. Rigid bond restraints
 O14, C60, N15, C61, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O13, C57, C57A, N14, C59, O11, C52, C53, C62, N15, C61, O14, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C62, N15, C61, O14, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, N9, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O14 \\sim C60 \\sim N15 \\sim C61 \\sim C62: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C57 \\sim O11: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O13 \\sim C57 \\sim C57A \\sim N14 \\sim C59 \\sim O11 \\sim C52 \\sim C53
\\sim C62 \\sim N15 \\sim C61 \\sim O14 \\sim C60: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C62 \\sim N15 \\sim C61 \\sim O14 \\sim C60: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N8 \\sim N9 \\sim C27: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O14) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C57) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O13) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(N14)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C62) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(N8) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: O11(0.5) C57(0.5) H57(0.5) C57A(0.5) H57A(0.5)
6.a Free rotating group:
 O10(H10B,H10C)
6.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C40(H40A,H40B), C44(H44A,
 H44B), C42(H42A,H42B)
6.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N7(H7), N4(H4), N11(H11), N3(H3), N2(H2), C0AA(H0AA), C5(H5A),
  C18(H18), C37(H37), C8(H8), N10(H10), C23(H23), C38(H38), C22(H22), C39(H39),
 C36(H36), C24(H24), C17(H17), C4(H4A), C1(H1), C10(H10A), C2(H2A), C1AA(H1AA),
 C16(H16), C9(H9), C54(H54), N9(H9A), C25(H25), N8(H8A), C32(H32), C31(H31),
 C29(H29), C30(H30), C60(H60), C57(H57), C57A(H57A)
6.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C53(H53A,H53B,H53C),
 C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.24330(2) 0.70582(2) 0.86901(2) 0.03510(11) Uani 1 1 d . . . . .
P2 P 0.22708(7) 0.67766(7) 0.93392(4) 0.0375(3) Uani 1 1 d . . . . .
S1 S 0.33595(7) 0.60468(7) 0.63074(4) 0.0397(3) Uani 1 1 d . . . . .
P1 P 0.15058(8) 0.76762(9) 0.85968(5) 0.0513(4) Uani 1 1 d . . . . .
O2 O 0.55554(19) 0.71357(18) 0.54274(12) 0.0446(9) Uani 1 1 d . . . . .
O3 O 0.2832(2) 0.5433(2) 0.47139(12) 0.0490(10) Uani 1 1 d . . . . .
O9 O 0.3885(2) 0.6511(2) 0.64264(14) 0.0540(11) Uani 1 1 d . . . . .
O7 O 0.3647(2) 0.5543(2) 0.60276(13) 0.0587(12) Uani 1 1 d . . . . .
N12 N 0.6708(2) 0.6491(2) 0.63276(13) 0.0372(10) Uani 1 1 d . . . . .
O5 O 0.5324(2) 0.4441(2) 0.67555(16) 0.0624(13) Uani 1 1 d . . . . .
N5 N 0.4503(2) 0.6832(2) 0.52616(14) 0.0407(11) Uani 1 1 d . . . . .
H5 H 0.408517 0.693017 0.530182 0.049 Uiso 1 1 calc R . . . .
N1 N 0.2713(2) 0.7282(2) 0.80999(14) 0.0425(11) Uani 1 1 d . . . . .
N6 N 0.3578(2) 0.5859(2) 0.51635(13) 0.0411(11) Uani 1 1 d . . . . .
H6 H 0.360917 0.604616 0.540094 0.049 Uiso 1 1 calc R . . . .
N7 N 0.2527(2) 0.5636(3) 0.53580(16) 0.0455(12) Uani 1 1 d . . . . .
H7 H 0.261178 0.589734 0.556318 0.055 Uiso 1 1 calc R . . . .
N4 N 0.4681(2) 0.7649(2) 0.57302(13) 0.0368(10) Uani 1 1 d . . . . .
H4 H 0.424983 0.764201 0.576279 0.044 Uiso 1 1 calc R . . . .
O1 O 0.4185(3) 0.8529(2) 0.70736(15) 0.0798(17) Uani 1 1 d . . . . .
N11 N 0.4963(2) 0.5447(2) 0.65328(16) 0.0515(13) Uani 1 1 d . . . . .
H11 H 0.460423 0.568326 0.648933 0.062 Uiso 1 1 calc R . . . .
N3 N 0.4388(2) 0.7879(2) 0.65288(14) 0.0428(11) Uani 1 1 d . . . . .
H3 H 0.424595 0.752283 0.640009 0.051 Uiso 1 1 calc R . . . .
O6 O 0.3121(2) 0.5677(2) 0.66541(13) 0.0595(12) Uani 1 1 d . . . . .
C20 C 0.2969(3) 0.5619(3) 0.50477(17) 0.0385(12) Uani 1 1 d . . . . .
O8 O 0.2831(2) 0.6392(2) 0.60979(15) 0.0605(12) Uani 1 1 d . . . . .
N2 N 0.3638(3) 0.7533(2) 0.69961(15) 0.0497(13) Uani 1 1 d . . . . .
H2 H 0.354075 0.722508 0.681774 0.060 Uiso 1 1 calc R . . . .
C13 C 0.4966(3) 0.7205(2) 0.54690(16) 0.0338(11) Uani 1 1 d . . . . .
C12 C 0.5059(3) 0.8116(2) 0.59477(16) 0.0342(11) Uani 1 1 d . . . . .
C35 C 0.5556(3) 0.5762(3) 0.64661(16) 0.0389(12) Uani 1 1 d . . . . .
C0AA C 0.5587(3) 0.8457(3) 0.57730(18) 0.0419(13) Uani 1 1 d . . . . .
H0AA H 0.569200 0.837664 0.550030 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4875(3) 0.4796(3) 0.66615(17) 0.0417(13) Uani 1 1 d . . . . .
C5 C 0.2620(3) 0.6865(3) 0.77934(17) 0.0409(13) Uani 1 1 d . . . . .
H5A H 0.233514 0.649221 0.783119 0.049 Uiso 1 1 calc R . . . .
C21 C 0.1936(3) 0.5248(3) 0.53631(17) 0.0398(12) Uani 1 1 d . . . . .
C14 C 0.4642(3) 0.6307(3) 0.49909(16) 0.0391(12) Uani 1 1 d . . . . .
C18 C 0.4268(3) 0.5311(3) 0.46551(18) 0.0485(14) Uani 1 1 d . . . . .
H18 H 0.393363 0.498800 0.460619 0.058 Uiso 1 1 calc R . . . .
C19 C 0.4155(3) 0.5826(3) 0.49259(16) 0.0387(12) Uani 1 1 d . . . . .
C37 C 0.6724(3) 0.5847(3) 0.64382(19) 0.0451(14) Uani 1 1 d . . . . .
H37 H 0.714252 0.563996 0.647116 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5288(3) 0.8699(3) 0.65646(19) 0.0492(14) Uani 1 1 d . . . . .
H8 H 0.519035 0.878691 0.683736 0.059 Uiso 1 1 calc R . . . .
N10 N 0.4239(3) 0.4617(3) 0.6681(2) 0.0715(19) Uani 1 1 d . . . . .
H10 H 0.394227 0.492950 0.663416 0.086 Uiso 1 1 calc R . . . .
C23 C 0.0885(3) 0.4954(3) 0.5084(2) 0.0530(15) Uani 1 1 d . . . . .
H23 H 0.055422 0.502155 0.488723 0.064 Uiso 1 1 calc R . . . .
C38 C 0.6110(3) 0.6770(3) 0.62785(17) 0.0458(14) Uani 1 1 d . . . . .
H38 H 0.608504 0.722574 0.619857 0.055 Uiso 1 1 calc R . . . .
C49 C 0.2928(4) 0.6183(3) 0.99959(19) 0.0566(16) Uani 1 1 d . . . . .
H49A H 0.297028 0.661075 1.013713 0.085 Uiso 1 1 calc GR . . . .
H49B H 0.328785 0.588489 1.007594 0.085 Uiso 1 1 calc GR . . . .
H49C H 0.250358 0.597674 1.006350 0.085 Uiso 1 1 calc GR . . . .
C22 C 0.1450(3) 0.5338(3) 0.50804(19) 0.0507(15) Uani 1 1 d . . . . .
H22 H 0.150481 0.566944 0.487970 0.061 Uiso 1 1 calc R . . . .
C7 C 0.4905(3) 0.8240(3) 0.63522(16) 0.0389(12) Uani 1 1 d . . . . .
C46 C 0.2196(3) 0.7482(3) 0.96792(18) 0.0481(14) Uani 1 1 d . . . . .
H46A H 0.181307 0.775893 0.959917 0.058 Uiso 1 1 calc R . . . .
H46B H 0.211375 0.731399 0.995304 0.058 Uiso 1 1 calc R . . . .
C48 C 0.2961(3) 0.6305(3) 0.95437(17) 0.0439(13) Uani 1 1 d . . . . .
H48A H 0.298305 0.586688 0.940653 0.053 Uiso 1 1 calc R . . . .
H48B H 0.337453 0.654864 0.948271 0.053 Uiso 1 1 calc R . . . .
C39 C 0.5540(3) 0.6426(3) 0.63392(17) 0.0469(15) Uani 1 1 d . . . . .
H39 H 0.512759 0.663916 0.629454 0.056 Uiso 1 1 calc R . . . .
C36 C 0.6171(3) 0.5471(3) 0.6506(2) 0.0459(14) Uani 1 1 d . . . . .
H36 H 0.620995 0.501409 0.658050 0.055 Uiso 1 1 calc R . . . .
C24 C 0.0802(3) 0.4479(3) 0.5369(2) 0.0597(18) Uani 1 1 d . . . . .
H24 H 0.041022 0.421841 0.537369 0.072 Uiso 1 1 calc R . . . .
C17 C 0.4861(3) 0.5269(3) 0.44581(19) 0.0566(16) Uani 1 1 d . . . . .
H17 H 0.493429 0.491345 0.427466 0.068 Uiso 1 1 calc R . . . .
C4 C 0.2912(3) 0.6945(3) 0.74273(18) 0.0447(14) Uani 1 1 d . . . . .
H4A H 0.282614 0.663510 0.721841 0.054 Uiso 1 1 calc R . . . .
C33 C 0.4004(3) 0.3967(3) 0.67716(19) 0.0498(15) Uani 1 1 d . . . . .
C1 C 0.3121(3) 0.7805(3) 0.80365(19) 0.0557(17) Uani 1 1 d . . . . .
H1 H 0.320187 0.810375 0.825171 0.067 Uiso 1 1 calc R . . . .
C50 C 0.1564(3) 0.6241(3) 0.9422(2) 0.0516(15) Uani 1 1 d . . . . .
H50A H 0.156204 0.609568 0.970499 0.062 Uiso 1 1 calc R . . . .
H50B H 0.115672 0.650151 0.937429 0.062 Uiso 1 1 calc R . . . .
C6 C 0.4085(3) 0.8029(3) 0.68812(19) 0.0511(16) Uani 1 1 d . . . . .
C10 C 0.5956(3) 0.8903(3) 0.59865(19) 0.0487(15) Uani 1 1 d . . . . .
H10A H 0.631533 0.912773 0.586277 0.058 Uiso 1 1 calc R . . . .
C2 C 0.3425(4) 0.7927(3) 0.7678(2) 0.0623(19) Uani 1 1 d . . . . .
H2A H 0.369465 0.831181 0.764512 0.075 Uiso 1 1 calc R . . . .
C3 C 0.3338(3) 0.7484(3) 0.73621(17) 0.0448(13) Uani 1 1 d . . . . .
C47 C 0.2816(4) 0.7914(3) 0.9680(2) 0.0610(18) Uani 1 1 d . . . . .
H47A H 0.319464 0.764430 0.976538 0.092 Uiso 1 1 calc GR . . . .
H47B H 0.275700 0.828981 0.986443 0.092 Uiso 1 1 calc GR . . . .
H47C H 0.289627 0.808583 0.940961 0.092 Uiso 1 1 calc GR . . . .
C1AA C 0.5238(3) 0.6257(3) 0.47858(19) 0.0538(16) Uani 1 1 d . . . . .
H1AA H 0.557021 0.658445 0.482654 0.065 Uiso 1 1 calc R . . . .
C28 C 0.3441(3) 0.3747(3) 0.65947(19) 0.0530(16) Uani 1 1 d . . . . .
C16 C 0.5351(3) 0.5734(3) 0.4523(2) 0.0610(18) Uani 1 1 d . . . . .
H16 H 0.576274 0.569722 0.438906 0.073 Uiso 1 1 calc R . . . .
O4 O 0.2291(3) 0.3614(2) 0.6095(2) 0.091(2) Uani 1 1 d . . . . .
C9 C 0.5807(3) 0.9027(3) 0.6382(2) 0.0546(16) Uani 1 1 d . . . . .
H9 H 0.606294 0.933980 0.653020 0.066 Uiso 1 1 calc R . . . .
N13 N 0.2378(5) 0.4684(4) 0.7557(3) 0.106(3) Uani 1 1 d D . . . .
C54 C 0.1893(4) 0.4865(4) 0.7770(3) 0.085(3) Uani 1 1 d D . . . .
H54 H 0.145601 0.474351 0.769545 0.102 Uiso 1 1 calc R . . . .
C27 C 0.2573(3) 0.4120(3) 0.6113(2) 0.0511(16) Uani 1 1 d . U . . .
O12 O 0.1995(3) 0.5214(4) 0.8087(2) 0.122(3) Uani 1 1 d D . . . .
C26 C 0.1864(3) 0.4755(3) 0.5643(2) 0.0610(18) Uani 1 1 d . . . . .
N9 N 0.3142(4) 0.4195(3) 0.6328(2) 0.108(3) Uani 1 1 d . U . . .
H9A H 0.334936 0.457751 0.629387 0.129 Uiso 1 1 calc R . . . .
C51 C 0.1556(4) 0.5628(4) 0.9157(2) 0.077(2) Uani 1 1 d . . . . .
H51A H 0.160414 0.576443 0.887745 0.115 Uiso 1 1 calc GR . . . .
H51B H 0.113718 0.539024 0.919185 0.115 Uiso 1 1 calc GR . . . .
H51C H 0.192219 0.533213 0.923101 0.115 Uiso 1 1 calc GR . . . .
C25 C 0.1284(4) 0.4374(4) 0.5651(2) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.122413 0.404214 0.585072 0.091 Uiso 1 1 calc R . . . .
C41 C 0.0211(4) 0.8018(5) 0.8828(3) 0.094(3) Uani 1 1 d . . . . .
H41A H 0.028273 0.846796 0.871995 0.141 Uiso 1 1 calc GR . . . .
H41B H -0.009414 0.804269 0.905485 0.141 Uiso 1 1 calc GR . . . .
H41C H 0.002258 0.773076 0.862000 0.141 Uiso 1 1 calc GR . . . .
N8 N 0.2399(4) 0.4661(3) 0.5911(3) 0.112(4) Uani 1 1 d . U . . .
H8A H 0.265165 0.501362 0.594753 0.135 Uiso 1 1 calc R . . . .
C32 C 0.4319(4) 0.3548(4) 0.7042(3) 0.096(3) Uani 1 1 d . . . . .
H32 H 0.470679 0.370194 0.717224 0.115 Uiso 1 1 calc R . . . .
C31 C 0.4091(4) 0.2924(4) 0.7125(3) 0.084(3) Uani 1 1 d . . . . .
H31 H 0.431751 0.264788 0.731124 0.101 Uiso 1 1 calc R . . . .
C29 C 0.3212(5) 0.3108(3) 0.6676(3) 0.082(3) Uani 1 1 d . . . . .
H29 H 0.282406 0.294964 0.654822 0.098 Uiso 1 1 calc R . . . .
C40 C 0.0868(4) 0.7727(5) 0.8967(2) 0.087(3) Uani 1 1 d . . . . .
H40A H 0.078589 0.727161 0.907228 0.104 Uiso 1 1 calc R . . . .
H40B H 0.103209 0.800290 0.919196 0.104 Uiso 1 1 calc R . . . .
N15 N 0.0863(6) 0.6762(6) 0.5746(3) 0.154(4) Uani 1 1 d D U . . .
C44 C 0.1701(4) 0.8516(4) 0.8445(3) 0.076(2) Uani 1 1 d . . . . .
H44A H 0.193718 0.849612 0.818633 0.091 Uiso 1 1 calc R . . . .
H44B H 0.128208 0.876004 0.839932 0.091 Uiso 1 1 calc R . . . .
C30 C 0.3544(4) 0.2699(3) 0.6942(2) 0.075(2) Uani 1 1 d . . . . .
H30 H 0.338569 0.226109 0.699487 0.090 Uiso 1 1 calc R . . . .
C43 C 0.0814(5) 0.6630(6) 0.8199(4) 0.147(5) Uani 1 1 d . . . . .
H43A H 0.118640 0.631704 0.818902 0.220 Uiso 1 1 calc GR . . . .
H43B H 0.050909 0.653199 0.797919 0.220 Uiso 1 1 calc GR . . . .
H43C H 0.058307 0.658044 0.845457 0.220 Uiso 1 1 calc GR . . . .
C45 C 0.2119(5) 0.8918(4) 0.8739(3) 0.094(3) Uani 1 1 d . . . . .
H45A H 0.186077 0.900976 0.898092 0.141 Uiso 1 1 calc GR . . . .
H45B H 0.225120 0.934171 0.861545 0.141 Uiso 1 1 calc GR . . . .
H45C H 0.251357 0.866083 0.881058 0.141 Uiso 1 1 calc GR . . . .
C42 C 0.1066(4) 0.7337(5) 0.8159(3) 0.094(3) Uani 1 1 d . . . . .
H42A H 0.068688 0.763267 0.809974 0.113 Uiso 1 1 calc R . . . .
H42B H 0.136738 0.735556 0.792591 0.113 Uiso 1 1 calc R . . . .
C55 C 0.3044(4) 0.4876(7) 0.7589(3) 0.126(4) Uani 1 1 d D . . . .
H55A H 0.312125 0.507684 0.785215 0.190 Uiso 1 1 calc GR . . . .
H55B H 0.314864 0.520228 0.737998 0.190 Uiso 1 1 calc GR . . . .
H55C H 0.332675 0.448123 0.755770 0.190 Uiso 1 1 calc GR . . . .
C56 C 0.2215(8) 0.4298(10) 0.7190(4) 0.213(9) Uani 1 1 d D . . . .
H56A H 0.173452 0.427360 0.715931 0.320 Uiso 1 1 calc GR . . . .
H56B H 0.239561 0.384477 0.721258 0.320 Uiso 1 1 calc GR . . . .
H56C H 0.240688 0.452092 0.695649 0.320 Uiso 1 1 calc GR . . . .
C61 C 0.1442(7) 0.7207(9) 0.5732(6) 0.230(9) Uani 1 1 d D U . . .
H61A H 0.155438 0.735255 0.600293 0.345 Uiso 1 1 calc GR . . . .
H61B H 0.134102 0.759842 0.556641 0.345 Uiso 1 1 calc GR . . . .
H61C H 0.181728 0.696512 0.561577 0.345 Uiso 1 1 calc GR . . . .
C60 C 0.0442(7) 0.6798(8) 0.5416(4) 0.154(5) Uani 1 1 d D U . . .
H60 H 0.053032 0.707209 0.519057 0.185 Uiso 1 1 calc R . . . .
C62 C 0.0727(12) 0.6331(8) 0.6069(4) 0.321(13) Uani 1 1 d D U . . .
H62A H 0.078551 0.586595 0.598421 0.481 Uiso 1 1 calc GR . . . .
H62B H 0.027104 0.639892 0.615833 0.481 Uiso 1 1 calc GR . . . .
H62C H 0.102964 0.642956 0.629009 0.481 Uiso 1 1 calc GR . . . .
O14 O -0.0033(7) 0.6459(10) 0.5441(7) 0.423(15) Uani 1 1 d D U . . .
O10 O 0.3274(2) 0.7532(2) 0.57000(13) 0.0508(10) Uani 1 1 d . . . . .
H10B H 0.307793 0.790141 0.577146 0.076 Uiso 1 1 d G . . . .
H10C H 0.313464 0.723704 0.587183 0.076 Uiso 1 1 d G . . . .
C52 C 0.500000 0.6230(9) 0.750000 0.104(4) Uani 1 2 d S TU P . .
C53 C 0.4390(5) 0.5885(6) 0.7492(3) 0.113(3) Uani 1 1 d . U . . .
H53A H 0.447124 0.540214 0.749565 0.170 Uiso 1 1 calc GR . . . .
H53B H 0.414834 0.600486 0.724889 0.170 Uiso 1 1 calc GR . . . .
H53C H 0.412870 0.601072 0.772709 0.170 Uiso 1 1 calc GR . . . .
N14 N 0.0992(7) 0.5373(6) 0.6887(4) 0.190(5) Uani 1 1 d D U . . .
C59 C 0.1061(10) 0.4987(10) 0.6512(5) 0.250(10) Uani 1 1 d D U . . .
H59A H 0.062497 0.492114 0.639133 0.375 Uiso 1 1 calc GR . . . .
H59B H 0.125913 0.455031 0.657076 0.375 Uiso 1 1 calc GR . . . .
H59C H 0.134452 0.523213 0.632541 0.375 Uiso 1 1 calc GR . . . .
O13 O 0.1404(6) 0.6140(4) 0.7293(3) 0.193(4) Uani 1 1 d D U . . .
C58 C 0.0361(7) 0.5299(9) 0.7117(6) 0.204(8) Uani 1 1 d D . . . .
O11 O 0.4898(15) 0.6890(8) 0.7652(5) 0.160(8) Uani 0.5 1 d . U . . .
C57 C 0.1515(10) 0.5557(13) 0.7119(8) 0.229(10) Uani 0.5 1 d D U . A 1
H57 H 0.190611 0.530003 0.715082 0.274 Uiso 0.5 1 calc R . . A 1
C57A C 0.1474(17) 0.5824(9) 0.6940(8) 0.143(7) Uani 0.5 1 d . U . A -1
H57A H 0.181830 0.590841 0.675409 0.171 Uiso 0.5 1 calc R . . A -1


_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
Pt1 P2 2.2672(15) . ?
Pt1 P1 2.2702(17) . ?
Pt1 N12 2.079(4) 3_656 ?
Pt1 N1 2.103(5) . ?
P2 C46 1.818(6) . ?
P2 C48 1.820(6) . ?
P2 C50 1.809(6) . ?
S1 O9 1.468(4) . ?
S1 O7 1.493(4) . ?
S1 O6 1.458(4) . ?
S1 O8 1.454(5) . ?
P1 C40 1.794(7) . ?
P1 C44 1.798(7) . ?
P1 C42 1.844(9) . ?
O2 C13 1.211(6) . ?
O3 C20 1.209(7) . ?
N12 C37 1.340(7) . ?
N12 C38 1.343(7) . ?
O5 C34 1.196(7) . ?
N5 H5 0.8800 . ?
N5 C13 1.384(7) . ?
N5 C14 1.414(7) . ?
N1 C5 1.336(8) . ?
N1 C1 1.348(8) . ?
N6 H6 0.8800 . ?
N6 C20 1.379(7) . ?
N6 C19 1.416(7) . ?
N7 H7 0.8800 . ?
N7 C20 1.371(7) . ?
N7 C21 1.426(7) . ?
N4 H4 0.8800 . ?
N4 C13 1.373(6) . ?
N4 C12 1.410(7) . ?
O1 C6 1.207(7) . ?
N11 H11 0.8800 . ?
N11 C35 1.374(7) . ?
N11 C34 1.383(7) . ?
N3 H3 0.8800 . ?
N3 C7 1.402(7) . ?
N3 C6 1.362(7) . ?
N2 H2 0.8800 . ?
N2 C6 1.396(7) . ?
N2 C3 1.371(7) . ?
C12 C0AA 1.397(7) . ?
C12 C7 1.411(7) . ?
C35 C39 1.392(8) . ?
C35 C36 1.383(7) . ?
C0AA H0AA 0.9500 . ?
C0AA C10 1.365(8) . ?
C34 N10 1.339(7) . ?
C5 H5A 0.9500 . ?
C5 C4 1.370(8) . ?
C21 C22 1.377(8) . ?
C21 C26 1.368(8) . ?
C14 C19 1.396(7) . ?
C14 C1AA 1.391(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C18 C17 1.373(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.367(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(8) . ?
C8 C9 1.382(8) . ?
N10 H10 0.8800 . ?
N10 C33 1.418(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.378(8) . ?
C23 C24 1.355(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.361(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.534(8) . ?
C22 H22 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.525(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C39 H39 0.9500 . ?
C36 H36 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.373(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(9) . ?
C4 H4A 0.9500 . ?
C4 C3 1.397(8) . ?
C33 C28 1.357(9) . ?
C33 C32 1.388(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.511(9) . ?
C10 H10A 0.9500 . ?
C10 C9 1.381(8) . ?
C2 H2A 0.9500 . ?
C2 C3 1.389(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C1AA H1AA 0.9500 . ?
C1AA C16 1.383(8) . ?
C28 N9 1.403(8) . ?
C28 C29 1.385(8) . ?
C16 H16 0.9500 . ?
O4 C27 1.163(8) . ?
C9 H9 0.9500 . ?
N13 C54 1.267(9) . ?
N13 C55 1.407(10) . ?
N13 C56 1.487(11) . ?
C54 H54 0.9500 . ?
C54 O12 1.289(9) . ?
C27 N9 1.366(8) . ?
C27 N8 1.324(9) . ?
C26 C25 1.401(9) . ?
C26 N8 1.417(9) . ?
N9 H9A 0.8800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C25 H25 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.525(11) . ?
N8 H8A 0.8800 . ?
C32 H32 0.9500 . ?
C32 C31 1.359(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.344(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N15 C61 1.473(13) . ?
N15 C60 1.397(12) . ?
N15 C62 1.410(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.528(12) . ?
C30 H30 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.509(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60 0.9500 . ?
C60 O14 1.180(14) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O10 H10B 0.8710 . ?
O10 H10C 0.8706 . ?
C52 C53 1.415(12) . ?
C52 C53 1.415(12) 3_656 ?
C52 O11 1.429(19) 3_656 ?
C52 O11 1.429(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N14 C59 1.479(13) . ?
N14 C58 1.500(14) . ?
N14 C57 1.364(15) . ?
N14 C57A 1.34(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O13 C57 1.324(17) . ?
O13 C57A 1.35(3) . ?
O11 O11 1.10(4) 3_656 ?
C57 H57 0.9500 . ?
C57 C57A 0.81(4) . ?
C57A H57A 0.9500 . ?

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
P2 Pt1 P1 98.44(6) . . ?
N12 Pt1 P2 90.76(12) 3_656 . ?
N12 Pt1 P1 170.46(13) 3_656 . ?
N12 Pt1 N1 82.15(18) 3_656 . ?
N1 Pt1 P2 172.48(14) . . ?
N1 Pt1 P1 88.75(14) . . ?
C46 P2 Pt1 114.8(2) . . ?
C46 P2 C48 103.3(3) . . ?
C48 P2 Pt1 112.15(19) . . ?
C50 P2 Pt1 114.1(2) . . ?
C50 P2 C46 107.3(3) . . ?
C50 P2 C48 104.1(3) . . ?
O9 S1 O7 108.2(3) . . ?
O6 S1 O9 110.3(3) . . ?
O6 S1 O7 106.6(2) . . ?
O8 S1 O9 111.4(2) . . ?
O8 S1 O7 107.8(3) . . ?
O8 S1 O6 112.3(3) . . ?
C40 P1 Pt1 122.2(3) . . ?
C40 P1 C44 107.5(4) . . ?
C40 P1 C42 102.8(4) . . ?
C44 P1 Pt1 111.4(3) . . ?
C44 P1 C42 103.0(4) . . ?
C42 P1 Pt1 108.0(3) . . ?
C37 N12 Pt1 120.7(4) . 3_656 ?
C37 N12 C38 117.1(5) . . ?
C38 N12 Pt1 121.6(4) . 3_656 ?
C13 N5 H5 117.1 . . ?
C13 N5 C14 125.8(5) . . ?
C14 N5 H5 117.1 . . ?
C5 N1 Pt1 123.3(4) . . ?
C5 N1 C1 116.8(5) . . ?
C1 N1 Pt1 118.6(4) . . ?
C20 N6 H6 117.8 . . ?
C20 N6 C19 124.4(5) . . ?
C19 N6 H6 117.8 . . ?
C20 N7 H7 118.5 . . ?
C20 N7 C21 123.0(5) . . ?
C21 N7 H7 118.5 . . ?
C13 N4 H4 119.1 . . ?
C13 N4 C12 121.8(4) . . ?
C12 N4 H4 119.1 . . ?
C35 N11 H11 116.7 . . ?
C35 N11 C34 126.6(5) . . ?
C34 N11 H11 116.7 . . ?
C7 N3 H3 117.0 . . ?
C6 N3 H3 117.0 . . ?
C6 N3 C7 126.0(5) . . ?
O3 C20 N6 124.8(5) . . ?
O3 C20 N7 123.8(5) . . ?
N7 C20 N6 111.3(5) . . ?
C6 N2 H2 117.1 . . ?
C3 N2 H2 117.1 . . ?
C3 N2 C6 125.8(5) . . ?
O2 C13 N5 123.3(5) . . ?
O2 C13 N4 124.2(5) . . ?
N4 C13 N5 112.5(5) . . ?
N4 C12 C7 119.4(5) . . ?
C0AA C12 N4 121.6(5) . . ?
C0AA C12 C7 119.1(5) . . ?
N11 C35 C39 117.8(5) . . ?
N11 C35 C36 125.4(5) . . ?
C36 C35 C39 116.8(5) . . ?
C12 C0AA H0AA 119.4 . . ?
C10 C0AA C12 121.3(5) . . ?
C10 C0AA H0AA 119.4 . . ?
O5 C34 N11 122.8(5) . . ?
O5 C34 N10 124.2(5) . . ?
N10 C34 N11 113.0(5) . . ?
N1 C5 H5A 118.3 . . ?
N1 C5 C4 123.5(6) . . ?
C4 C5 H5A 118.3 . . ?
C22 C21 N7 121.5(5) . . ?
C26 C21 N7 119.2(5) . . ?
C26 C21 C22 119.2(5) . . ?
C19 C14 N5 118.0(5) . . ?
C1AA C14 N5 122.9(5) . . ?
C1AA C14 C19 119.1(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(6) . . ?
C14 C19 N6 117.7(5) . . ?
C18 C19 N6 122.4(5) . . ?
C18 C19 C14 119.7(5) . . ?
N12 C37 H37 118.2 . . ?
N12 C37 C36 123.6(5) . . ?
C36 C37 H37 118.2 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.7(6) . . ?
C34 N10 H10 117.4 . . ?
C34 N10 C33 125.3(5) . . ?
C33 N10 H10 117.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(6) . . ?
N12 C38 H38 118.8 . . ?
N12 C38 C39 122.5(5) . . ?
C39 C38 H38 118.8 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
N3 C7 C12 118.6(5) . . ?
C8 C7 N3 122.6(5) . . ?
C8 C7 C12 118.7(5) . . ?
P2 C46 H46A 109.3 . . ?
P2 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 P2 111.8(4) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
P2 C48 H48A 108.6 . . ?
P2 C48 H48B 108.6 . . ?
C49 C48 P2 114.8(4) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C35 C39 H39 119.7 . . ?
C38 C39 C35 120.5(5) . . ?
C38 C39 H39 119.7 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(5) . . ?
C37 C36 H36 120.3 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C5 C4 H4A 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C3 C4 H4A 120.1 . . ?
C28 C33 N10 119.1(5) . . ?
C28 C33 C32 118.4(6) . . ?
C32 C33 N10 122.5(6) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(6) . . ?
C2 C1 H1 118.3 . . ?
P2 C50 H50A 108.9 . . ?
P2 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 P2 113.5(5) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
O1 C6 N3 124.7(6) . . ?
O1 C6 N2 123.4(6) . . ?
N3 C6 N2 112.0(5) . . ?
C0AA C10 H10A 120.0 . . ?
C0AA C10 C9 120.0(5) . . ?
C9 C10 H10A 120.0 . . ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.7(6) . . ?
C3 C2 H2A 120.2 . . ?
N2 C3 C4 118.0(5) . . ?
N2 C3 C2 125.2(5) . . ?
C2 C3 C4 116.8(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C14 C1AA H1AA 119.6 . . ?
C16 C1AA C14 120.8(6) . . ?
C16 C1AA H1AA 119.6 . . ?
C33 C28 N9 115.7(5) . . ?
C33 C28 C29 119.6(6) . . ?
C29 C28 N9 124.7(6) . . ?
C17 C16 C1AA 119.3(6) . . ?
C17 C16 H16 120.3 . . ?
C1AA C16 H16 120.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C54 N13 C55 128.6(8) . . ?
C54 N13 C56 116.0(9) . . ?
C55 N13 C56 114.7(9) . . ?
N13 C54 H54 120.3 . . ?
N13 C54 O12 119.5(8) . . ?
O12 C54 H54 120.3 . . ?
O4 C27 N9 122.5(6) . . ?
O4 C27 N8 123.5(6) . . ?
N8 C27 N9 113.8(6) . . ?
C21 C26 C25 119.5(6) . . ?
C21 C26 N8 116.6(6) . . ?
C25 C26 N8 123.9(6) . . ?
C28 N9 H9A 115.5 . . ?
C27 N9 C28 129.0(6) . . ?
C27 N9 H9A 115.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C27 N8 C26 129.4(6) . . ?
C27 N8 H8A 115.3 . . ?
C26 N8 H8A 115.3 . . ?
C33 C32 H32 119.0 . . ?
C31 C32 C33 122.0(8) . . ?
C31 C32 H32 119.0 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.5(7) . . ?
C30 C31 H31 120.2 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(8) . . ?
C30 C29 H29 119.7 . . ?
P1 C40 H40A 108.3 . . ?
P1 C40 H40B 108.3 . . ?
C41 C40 P1 116.1(6) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C60 N15 C61 115.5(11) . . ?
C60 N15 C62 121.2(12) . . ?
C62 N15 C61 123.3(11) . . ?
P1 C44 H44A 108.4 . . ?
P1 C44 H44B 108.4 . . ?
H44A C44 H44B 107.5 . . ?
C45 C44 P1 115.5(6) . . ?
C45 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P1 C42 H42A 108.3 . . ?
P1 C42 H42B 108.3 . . ?
C43 C42 P1 115.9(8) . . ?
C43 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
N13 C55 H55A 109.5 . . ?
N13 C55 H55B 109.5 . . ?
N13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N13 C56 H56A 109.5 . . ?
N13 C56 H56B 109.5 . . ?
N13 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N15 C61 H61A 109.5 . . ?
N15 C61 H61B 109.5 . . ?
N15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N15 C60 H60 122.8 . . ?
O14 C60 N15 114.4(14) . . ?
O14 C60 H60 122.8 . . ?
N15 C62 H62A 109.5 . . ?
N15 C62 H62B 109.5 . . ?
N15 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H10B O10 H10C 104.2 . . ?
C53 C52 C53 121.7(16) . 3_656 ?
C53 C52 O11 124.7(14) 3_656 . ?
C53 C52 O11 124.7(14) . 3_656 ?
C53 C52 O11 109.3(13) 3_656 3_656 ?
C53 C52 O11 109.3(13) . . ?
O11 C52 O11 45.1(16) . 3_656 ?
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 . . ?
C59 N14 C58 117.6(13) . . ?
C57 N14 C59 123.3(14) . . ?
C57 N14 C58 113.4(14) . . ?
C57A N14 C59 113.3(19) . . ?
C57A N14 C58 128.3(17) . . ?
C57A N14 C57 34.7(16) . . ?
N14 C59 H59A 109.5 . . ?
N14 C59 H59B 109.5 . . ?
N14 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 O13 C57A 35.1(16) . . ?
O11 O11 C52 67.4(8) 3_656 . ?
N14 C57 H57 124.6 . . ?
O13 C57 N14 110.9(16) . . ?
O13 C57 H57 124.6 . . ?
C57A C57 N14 71(2) . . ?
C57A C57 O13 74(3) . . ?
C57A C57 H57 121.8 . . ?
N14 C57A O13 111(3) . . ?
N14 C57A H57A 124.6 . . ?
O13 C57A H57A 124.6 . . ?
C57 C57A N14 74(2) . . ?
C57 C57A O13 71(2) . . ?
C57 C57A H57A 121.9 . . ?

_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2395072'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_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         'C32 H28 N10 O4, C8 H20 N, C9 N, O4 S, C1.5, O'
_chemical_formula_sum            'C50.50 H48 N12 O9 S'
_chemical_formula_weight         999.07
_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'
S S 0.1246 0.1234 '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                   13.2506(7)
_cell_length_b                   13.7387(7)
_cell_length_c                   16.3091(9)
_cell_angle_alpha                74.178(2)
_cell_angle_beta                 88.822(2)
_cell_angle_gamma                67.602(2)
_cell_volume                     2629.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1705 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.6844.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53759
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_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                8071
_reflns_number_total             9564
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         1.157
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1369P)²+3.3462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C41(0.5) C43(0.5) C45(0.5) C47(0.5) C41A(0.5) C43A(0.5) C45A(0.5)
 C47A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32), N2(H2A), N3(H3A), N4(H4A), N5(H5), N6(H6),
 N7(H7), N8(H8A), N9(H9A)
3.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C49(H49A,H49B,
 H49C)
;
_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
C1 C 0.9333(3) 0.1522(4) 0.5658(3) 0.061 Uani 1 1 d . . . . .
H1 H 0.926480 0.223803 0.533627 0.073 Uiso 1 1 calc R . . . .
C2 C 0.9892(4) 0.1044(4) 0.6464(3) 0.071 Uani 1 1 d . . . . .
H2 H 1.021458 0.145180 0.667136 0.085 Uiso 1 1 calc R . . . .
C3 C 0.9563(5) -0.0441(5) 0.6649(4) 0.098 Uani 1 1 d . . . . .
H3 H 0.962671 -0.114464 0.699589 0.118 Uiso 1 1 calc R . . . .
C4 C 0.8991(5) -0.0061(4) 0.5843(3) 0.087 Uani 1 1 d . . . . .
H4 H 0.868510 -0.049648 0.565740 0.105 Uiso 1 1 calc R . . . .
C5 C 0.8875(3) 0.0942(3) 0.5325(2) 0.056 Uani 1 1 d . . . . .
C6 C 0.7740(3) 0.1030(3) 0.4096(2) 0.049 Uani 1 1 d . . . . .
C7 C 0.6724(3) 0.1419(3) 0.2727(2) 0.040 Uani 1 1 d . . . . .
C8 C 0.7176(3) 0.0431(3) 0.2528(2) 0.050 Uani 1 1 d . . . . .
H8 H 0.789184 -0.007751 0.276907 0.060 Uiso 1 1 calc R . . . .
C9 C 0.6593(3) 0.0180(3) 0.1982(3) 0.054 Uani 1 1 d . . . . .
H9 H 0.690012 -0.050099 0.185114 0.065 Uiso 1 1 calc R . . . .
C10 C 0.5567(3) 0.0924(3) 0.1632(2) 0.050 Uani 1 1 d . . . . .
H10 H 0.516515 0.074969 0.125781 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5100(3) 0.1928(3) 0.1810(2) 0.042 Uani 1 1 d . . . . .
H11 H 0.439088 0.243711 0.155335 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5679(3) 0.2184(2) 0.23707(19) 0.036 Uani 1 1 d . . . . .
C13 C 0.4387(2) 0.4120(2) 0.22174(19) 0.036 Uani 1 1 d . . . . .
C14 C 0.3415(2) 0.5996(2) 0.23051(19) 0.035 Uani 1 1 d . . . . .
C15 C 0.2355(3) 0.6093(3) 0.2451(2) 0.040 Uani 1 1 d . . . . .
H15 H 0.221029 0.545149 0.268603 0.048 Uiso 1 1 calc R . . . .
C16 C 0.1502(3) 0.7116(3) 0.2258(2) 0.043 Uani 1 1 d . . . . .
H16 H 0.077489 0.717689 0.235830 0.052 Uiso 1 1 calc R . . . .
C17 C 0.1714(3) 0.8051(3) 0.1917(2) 0.040 Uani 1 1 d . . . . .
H17 H 0.113108 0.875353 0.179914 0.048 Uiso 1 1 calc R . . . .
C18 C 0.2768(2) 0.7972(3) 0.1746(2) 0.037 Uani 1 1 d . . . . .
H18 H 0.290043 0.861881 0.149955 0.045 Uiso 1 1 calc R . . . .
C19 C 0.3636(2) 0.6939(2) 0.19364(19) 0.033 Uani 1 1 d . . . . .
C20 C 0.5156(2) 0.7561(2) 0.15073(19) 0.035 Uani 1 1 d . . . . .
C21 C 0.6891(2) 0.7703(2) 0.10476(18) 0.032 Uani 1 1 d . . . . .
C22 C 0.6439(3) 0.8691(2) 0.0396(2) 0.038 Uani 1 1 d . . . . .
H22 H 0.568056 0.898216 0.020816 0.045 Uiso 1 1 calc R . . . .
C23 C 0.7083(3) 0.9253(3) 0.0021(2) 0.045 Uani 1 1 d . . . . .
H23 H 0.677071 0.992075 -0.042580 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8180(3) 0.8835(3) 0.0300(2) 0.046 Uani 1 1 d . . . . .
H24 H 0.862190 0.922119 0.004732 0.056 Uiso 1 1 calc R . . . .
C25 C 0.8644(3) 0.7856(3) 0.0949(2) 0.042 Uani 1 1 d . . . . .
H25 H 0.939976 0.757755 0.114010 0.051 Uiso 1 1 calc R . . . .
C26 C 0.8003(3) 0.7279(3) 0.13192(19) 0.035 Uani 1 1 d . . . . .
C27 C 0.9494(3) 0.5514(3) 0.20353(19) 0.039 Uani 1 1 d . . . . .
C28 C 1.0715(3) 0.3769(3) 0.3059(2) 0.039 Uani 1 1 d . . . . .
C29 C 1.1698(3) 0.3616(3) 0.2680(2) 0.042 Uani 1 1 d . . . . .
H29 H 1.171981 0.409574 0.214268 0.050 Uiso 1 1 calc R . . . .
C30 C 1.2635(3) 0.2752(3) 0.3106(2) 0.049 Uani 1 1 d . . . . .
H30 H 1.329306 0.265723 0.283408 0.059 Uiso 1 1 calc R . . . .
C31 C 1.1749(3) 0.2192(3) 0.4213(2) 0.055 Uani 1 1 d . . . . .
H31 H 1.175799 0.170159 0.475412 0.066 Uiso 1 1 calc R . . . .
C32 C 1.0762(3) 0.3011(3) 0.3843(2) 0.048 Uani 1 1 d . . . . .
H32 H 1.011273 0.306155 0.411790 0.058 Uiso 1 1 calc R . . . .
C33 C 0.1885(3) 0.5656(3) 1.0132(2) 0.043 Uani 1 1 d . . . . .
H33A H 0.235739 0.554638 1.063870 0.052 Uiso 1 1 calc R . . . .
H33B H 0.114406 0.575372 1.031460 0.052 Uiso 1 1 calc R . . . .
C34 C 0.2332(3) 0.4630(3) 0.9841(2) 0.055 Uani 1 1 d . . . . .
H34A H 0.184325 0.470475 0.936444 0.082 Uiso 1 1 calc GR . . . .
H34B H 0.237914 0.399410 1.031704 0.082 Uiso 1 1 calc GR . . . .
H34C H 0.306372 0.452493 0.965286 0.082 Uiso 1 1 calc GR . . . .
C35 C 0.2919(3) 0.6632(3) 0.9165(2) 0.042 Uani 1 1 d . . . . .
H35A H 0.319944 0.603016 0.889211 0.051 Uiso 1 1 calc R . . . .
H35B H 0.282246 0.732506 0.872283 0.051 Uiso 1 1 calc R . . . .
C36 C 0.3770(3) 0.6429(3) 0.9864(2) 0.051 Uani 1 1 d . . . . .
H36A H 0.354672 0.706561 1.008928 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.447880 0.631801 0.962850 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.383603 0.577350 1.032610 0.076 Uiso 1 1 calc GR . . . .
C37 C 0.1087(3) 0.6935(3) 0.8671(2) 0.046 Uani 1 1 d . . . . .
H37A H 0.144561 0.635066 0.839069 0.055 Uiso 1 1 calc R . . . .
H37B H 0.103602 0.764006 0.826710 0.055 Uiso 1 1 calc R . . . .
C38 C -0.0063(3) 0.6996(4) 0.8827(3) 0.066 Uani 1 1 d . . . . .
H38A H -0.002830 0.628135 0.918369 0.099 Uiso 1 1 calc GR . . . .
H38B H -0.048368 0.718979 0.827800 0.099 Uiso 1 1 calc GR . . . .
H38C H -0.042162 0.755707 0.911996 0.099 Uiso 1 1 calc GR . . . .
C39 C 0.1333(3) 0.7620(3) 0.9891(2) 0.048 Uani 1 1 d . . . . .
H39A H 0.060418 0.765005 1.006544 0.058 Uiso 1 1 calc R . . . .
H39B H 0.181066 0.742569 1.041828 0.058 Uiso 1 1 calc R . . . .
C49 C 0.1206(4) 0.8754(3) 0.9351(3) 0.067 Uani 1 1 d . . . . .
H49A H 0.192870 0.875472 0.921279 0.101 Uiso 1 1 calc GR . . . .
H49B H 0.086075 0.928772 0.967055 0.101 Uiso 1 1 calc GR . . . .
H49C H 0.074502 0.895493 0.882075 0.101 Uiso 1 1 calc GR . . . .
C41 C 0.4611(5) 0.7225(5) 0.3758(4) 0.037 Uani 0.5 1 d . . . . .
C42 C 0.3644(5) 0.6926(6) 0.4174(3) 0.099 Uani 1 1 d . . . . .
C43 C 0.393(2) 0.912(2) 0.3929(17) 0.300 Uani 0.5 1 d . . . . .
C44 C 0.3483(7) 0.9617(6) 0.3018(4) 0.119 Uani 1 1 d . . . . .
C45 C 0.5949(17) 0.796(2) 0.3651(7) 0.225 Uani 0.5 1 d . . . . .
C46 C 0.5772(10) 0.9280(9) 0.4139(7) 0.187 Uani 1 1 d . . . . .
C47 C 0.5782(11) 0.7112(16) 0.4270(7) 0.122 Uani 0.5 1 d . . . . .
C48 C 0.6180(7) 0.6181(11) 0.5247(4) 0.183 Uani 1 1 d . . . . .
C41A C 0.3844(10) 0.7656(9) 0.4564(7) 0.088 Uani 0.5 1 d . . . . .
C43A C 0.4510(10) 0.8529(9) 0.3206(6) 0.085 Uani 0.5 1 d . . . . .
C45A C 0.4940(7) 0.8751(7) 0.4575(6) 0.065 Uani 0.5 1 d . . . . .
C47A C 0.541(2) 0.7199(19) 0.5093(5) 0.193 Uani 0.5 1 d . . . . .
N1 N 1.0013(3) 0.0074(4) 0.6967(2) 0.078 Uani 1 1 d . . . . .
N2 N 0.8320(3) 0.1431(3) 0.45076(19) 0.054 Uani 1 1 d . . . . .
H2A H 0.834445 0.206481 0.422397 0.065 Uiso 1 1 calc R . . . .
N3 N 0.7328(2) 0.1679(2) 0.32884(18) 0.044 Uani 1 1 d . . . . .
H3A H 0.744020 0.229015 0.310221 0.053 Uiso 1 1 calc R . . . .
N4 N 0.5274(2) 0.3167(2) 0.26043(16) 0.035 Uani 1 1 d . . . . .
H4A H 0.562912 0.317560 0.305065 0.043 Uiso 1 1 calc R . . . .
N5 N 0.4299(2) 0.4957(2) 0.25494(17) 0.036 Uani 1 1 d . . . . .
H5 H 0.481851 0.484568 0.293372 0.044 Uiso 1 1 calc R . . . .
N6 N 0.4726(2) 0.6771(2) 0.17819(16) 0.035 Uani 1 1 d . . . . .
H6 H 0.518748 0.608452 0.187012 0.042 Uiso 1 1 calc R . . . .
N7 N 0.6255(2) 0.7103(2) 0.14105(16) 0.034 Uani 1 1 d . . . . .
H7 H 0.658585 0.638203 0.158819 0.041 Uiso 1 1 calc R . . . .
N8 N 0.8452(2) 0.6276(2) 0.19772(17) 0.041 Uani 1 1 d . . . . .
H8A H 0.802996 0.613271 0.237641 0.050 Uiso 1 1 calc R . . . .
N9 N 0.9714(2) 0.4604(2) 0.27361(17) 0.045 Uani 1 1 d . . . . .
H9A H 0.914686 0.455319 0.300734 0.055 Uiso 1 1 calc R . . . .
N10 N 1.2704(3) 0.2038(3) 0.3862(2) 0.056 Uani 1 1 d . . . . .
N11 N 0.1807(2) 0.6708(2) 0.94644(16) 0.038 Uani 1 1 d . . . . .
N12 N 0.4889(5) 0.7937(4) 0.4160(2) 0.084 Uani 1 1 d . . . . .
O1 O 0.7579(3) 0.0195(2) 0.44188(18) 0.065 Uani 1 1 d . . . . .
O2 O 0.37531(19) 0.42084(19) 0.16403(15) 0.044 Uani 1 1 d . . . . .
O3 O 0.46337(19) 0.85429(18) 0.13819(17) 0.048 Uani 1 1 d . . . . .
O4 O 1.01622(19) 0.5615(2) 0.15268(15) 0.048 Uani 1 1 d . . . . .
O5 O 0.62353(18) 0.42717(19) 0.36104(13) 0.040 Uani 1 1 d . . . . .
O6 O 0.7471(2) 0.5232(2) 0.33566(15) 0.054 Uani 1 1 d . . . . .
O7 O 0.80881(19) 0.3386(2) 0.32702(15) 0.047 Uani 1 1 d . . . . .
O8 O 0.67525(17) 0.48448(16) 0.21934(12) 0.033 Uani 1 1 d . . . . .
S1 S 0.71289(6) 0.44372(6) 0.31164(4) 0.033 Uani 1 1 d . . . . .
C52 C 0.690(3) 0.7694(16) 0.3845(13) 0.506 Uani 1 1 d . . . . .
C50 C 0.9196(6) 0.4669(6) 0.5442(5) 0.115 Uiso 1 1 d . . . . .
C40 C 1.000000 0.500000 0.500000 0.254 Uiso 1 2 d S T P . .
O51 O 0.8965(10) 0.6691(10) 0.3999(7) 0.270 Uiso 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.381(6) . ?
C1 C5 1.384(6) . ?
C2 H2 0.9500 . ?
C2 N1 1.313(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(7) . ?
C3 N1 1.289(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(7) . ?
C5 N2 1.395(5) . ?
C6 N2 1.375(5) . ?
C6 N3 1.359(4) . ?
C6 O1 1.222(5) . ?
C7 C8 1.385(5) . ?
C7 C12 1.396(5) . ?
C7 N3 1.426(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C12 N4 1.407(4) . ?
C13 N4 1.379(4) . ?
C13 N5 1.366(4) . ?
C13 O2 1.224(4) . ?
C14 C15 1.381(4) . ?
C14 C19 1.409(4) . ?
C14 N5 1.415(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(4) . ?
C19 N6 1.402(4) . ?
C20 N6 1.378(4) . ?
C20 N7 1.375(4) . ?
C20 O3 1.218(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.393(4) . ?
C21 N7 1.408(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(4) . ?
C26 N8 1.415(4) . ?
C27 N8 1.364(4) . ?
C27 N9 1.382(4) . ?
C27 O4 1.221(4) . ?
C28 C29 1.397(5) . ?
C28 C32 1.396(5) . ?
C28 N9 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(5) . ?
C30 H30 0.9500 . ?
C30 N10 1.331(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(5) . ?
C31 N10 1.344(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(5) . ?
C33 N11 1.522(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.513(5) . ?
C35 N11 1.516(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.514(5) . ?
C37 N11 1.512(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C49 1.513(6) . ?
C39 N11 1.519(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C41 C42 1.576(8) . ?
C41 C47 1.712(13) . ?
C41 C41A 1.739(12) . ?
C41 C43A 1.727(13) . ?
C41 N12 1.468(7) . ?
C42 C41A 1.427(13) . ?
C43 C44 1.48(2) . ?
C43 C43A 1.63(2) . ?
C43 C45A 1.55(2) . ?
C43 N12 1.585(17) . ?
C44 C43A 1.548(13) . ?
C45 C47 1.404(19) . ?
C45 C43A 1.84(2) . ?
C45 N12 1.623(17) . ?
C45 C52 1.19(4) . ?
C46 C45A 1.596(13) . ?
C47 C48 1.692(14) . ?
C47 C47A 1.439(19) . ?
C47 N12 1.262(17) . ?
C47 C52 1.96(4) . ?
C48 C47A 1.34(3) . ?
C41A N12 1.653(11) . ?
C43A N12 1.538(11) . ?
C45A C47A 1.92(2) . ?
C45A N12 1.479(10) . ?
C47A N12 1.578(14) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8A 0.8800 . ?
N9 H9A 0.8800 . ?
O5 S1 1.473(2) . ?
O6 S1 1.473(2) . ?
O7 S1 1.477(2) . ?
O8 S1 1.479(2) . ?
C50 C40 1.421(8) . ?

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
C2 C1 H1 120.5 . . ?
C2 C1 C5 118.9(5) . . ?
C5 C1 H1 120.5 . . ?
C1 C2 H2 117.3 . . ?
N1 C2 C1 125.4(5) . . ?
N1 C2 H2 117.3 . . ?
C4 C3 H3 117.0 . . ?
N1 C3 H3 117.0 . . ?
N1 C3 C4 125.9(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C1 C5 N2 118.4(4) . . ?
C4 C5 C1 116.2(4) . . ?
C4 C5 N2 125.4(4) . . ?
N3 C6 N2 113.0(3) . . ?
O1 C6 N2 124.5(3) . . ?
O1 C6 N3 122.5(3) . . ?
C8 C7 C12 120.7(3) . . ?
C8 C7 N3 120.4(3) . . ?
C12 C7 N3 118.9(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 118.5(3) . . ?
C7 C12 N4 117.4(3) . . ?
C11 C12 N4 124.1(3) . . ?
N5 C13 N4 112.2(3) . . ?
O2 C13 N4 124.0(3) . . ?
O2 C13 N5 123.8(3) . . ?
C15 C14 C19 120.2(3) . . ?
C15 C14 N5 120.9(3) . . ?
C19 C14 N5 118.9(3) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 118.7(3) . . ?
N6 C19 C14 116.9(3) . . ?
N6 C19 C18 124.4(3) . . ?
N7 C20 N6 111.6(2) . . ?
O3 C20 N6 124.4(3) . . ?
O3 C20 N7 124.0(3) . . ?
C22 C21 N7 121.3(3) . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 N7 119.3(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.6(3) . . ?
C21 C26 N8 118.8(3) . . ?
C25 C26 N8 121.6(3) . . ?
N8 C27 N9 112.4(3) . . ?
O4 C27 N8 124.2(3) . . ?
O4 C27 N9 123.4(3) . . ?
C32 C28 C29 116.7(3) . . ?
N9 C28 C29 125.9(3) . . ?
N9 C28 C32 117.4(3) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.3(3) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 117.0 . . ?
N10 C30 C29 126.0(3) . . ?
N10 C30 H30 117.0 . . ?
C32 C31 H31 117.8 . . ?
N10 C31 H31 117.8 . . ?
N10 C31 C32 124.4(3) . . ?
C28 C32 H32 120.1 . . ?
C31 C32 C28 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C34 C33 N11 115.3(3) . . ?
N11 C33 H33A 108.5 . . ?
N11 C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C36 C35 N11 114.8(3) . . ?
N11 C35 H35A 108.6 . . ?
N11 C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
N11 C37 H37A 108.5 . . ?
N11 C37 H37B 108.5 . . ?
N11 C37 C38 115.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 107.4 . . ?
C49 C39 H39A 108.4 . . ?
C49 C39 H39B 108.4 . . ?
C49 C39 N11 115.7(3) . . ?
N11 C39 H39A 108.4 . . ?
N11 C39 H39B 108.4 . . ?
C39 C49 H49A 109.5 . . ?
C39 C49 H49B 109.5 . . ?
C39 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C41 C47 127.6(5) . . ?
C42 C41 C41A 50.7(5) . . ?
C42 C41 C43A 125.4(6) . . ?
C47 C41 C41A 91.1(7) . . ?
C47 C41 C43A 85.2(8) . . ?
C43A C41 C41A 93.8(6) . . ?
N12 C41 C42 112.0(5) . . ?
N12 C41 C47 46.0(7) . . ?
N12 C41 C41A 61.4(5) . . ?
N12 C41 C43A 56.9(4) . . ?
C41A C42 C41 70.6(5) . . ?
C44 C43 C43A 59.5(9) . . ?
C44 C43 C45A 146(3) . . ?
C44 C43 N12 116.2(10) . . ?
C45A C43 C43A 100.3(14) . . ?
C45A C43 N12 56.3(7) . . ?
N12 C43 C43A 57.2(6) . . ?
C43 C44 C43A 64.9(7) . . ?
C47 C45 C43A 90.7(8) . . ?
C47 C45 N12 48.6(7) . . ?
N12 C45 C43A 52.3(6) . . ?
C52 C45 C47 98.1(19) . . ?
C52 C45 C43A 171.1(16) . . ?
C52 C45 N12 135.7(13) . . ?
C41 C47 C52 130.6(11) . . ?
C45 C47 C41 96.5(9) . . ?
C45 C47 C48 147.5(10) . . ?
C45 C47 C47A 123.7(19) . . ?
C45 C47 C52 36.9(9) . . ?
C48 C47 C41 115.8(9) . . ?
C48 C47 C52 112.7(10) . . ?
C47A C47 C41 100.4(10) . . ?
C47A C47 C48 49.8(11) . . ?
C47A C47 C52 117.9(13) . . ?
N12 C47 C41 56.8(5) . . ?
N12 C47 C45 74.8(15) . . ?
N12 C47 C48 119.2(9) . . ?
N12 C47 C47A 71.1(13) . . ?
N12 C47 C52 106.0(12) . . ?
C47A C48 C47 55.2(8) . . ?
C42 C41A C41 58.7(5) . . ?
C42 C41A N12 109.9(7) . . ?
N12 C41A C41 51.2(4) . . ?
C41 C43A C45 81.7(8) . . ?
C43 C43A C41 96.5(14) . . ?
C43 C43A C45 99.2(13) . . ?
C44 C43A C41 127.8(9) . . ?
C44 C43A C43 55.6(8) . . ?
C44 C43A C45 139.5(12) . . ?
N12 C43A C41 53.1(4) . . ?
N12 C43A C43 60.0(9) . . ?
N12 C43A C44 115.2(7) . . ?
N12 C43A C45 56.6(6) . . ?
C43 C45A C46 109.4(17) . . ?
C43 C45A C47A 107.8(13) . . ?
C46 C45A C47A 121.4(9) . . ?
N12 C45A C43 63.0(7) . . ?
N12 C45A C46 110.5(8) . . ?
N12 C45A C47A 53.5(4) . . ?
C47 C47A C45A 84.7(10) . . ?
C47 C47A N12 49.2(7) . . ?
C48 C47A C47 75.0(15) . . ?
C48 C47A C45A 150.2(13) . . ?
C48 C47A N12 122.3(12) . . ?
N12 C47A C45A 48.9(6) . . ?
C3 N1 C2 114.4(4) . . ?
C5 N2 H2A 116.4 . . ?
C6 N2 C5 127.1(3) . . ?
C6 N2 H2A 116.4 . . ?
C6 N3 C7 123.4(3) . . ?
C6 N3 H3A 118.3 . . ?
C7 N3 H3A 118.3 . . ?
C12 N4 H4A 116.1 . . ?
C13 N4 C12 127.8(3) . . ?
C13 N4 H4A 116.1 . . ?
C13 N5 C14 123.2(3) . . ?
C13 N5 H5 118.4 . . ?
C14 N5 H5 118.4 . . ?
C19 N6 H6 116.4 . . ?
C20 N6 C19 127.3(3) . . ?
C20 N6 H6 116.4 . . ?
C20 N7 C21 124.7(2) . . ?
C20 N7 H7 117.6 . . ?
C21 N7 H7 117.6 . . ?
C26 N8 H8A 117.8 . . ?
C27 N8 C26 124.5(3) . . ?
C27 N8 H8A 117.8 . . ?
C27 N9 H9A 116.2 . . ?
C28 N9 C27 127.6(3) . . ?
C28 N9 H9A 116.2 . . ?
C30 N10 C31 114.8(3) . . ?
C35 N11 C33 111.6(3) . . ?
C35 N11 C39 111.0(2) . . ?
C37 N11 C33 111.5(3) . . ?
C37 N11 C35 105.9(2) . . ?
C37 N11 C39 110.9(3) . . ?
C39 N11 C33 106.0(2) . . ?
C41 N12 C43 110.2(9) . . ?
C41 N12 C45 98.0(9) . . ?
C41 N12 C41A 67.4(5) . . ?
C41 N12 C43A 70.1(5) . . ?
C41 N12 C45A 169.0(6) . . ?
C41 N12 C47A 105.6(6) . . ?
C43 N12 C45 111.0(18) . . ?
C43 N12 C41A 78.2(16) . . ?
C45 N12 C41A 165.1(10) . . ?
C47 N12 C41 77.3(8) . . ?
C47 N12 C43 167.1(17) . . ?
C47 N12 C45 56.6(11) . . ?
C47 N12 C41A 114.7(8) . . ?
C47 N12 C43A 112.2(7) . . ?
C47 N12 C45A 113.0(9) . . ?
C47 N12 C47A 59.7(11) . . ?
C43A N12 C43 62.8(10) . . ?
C43A N12 C45 71.1(7) . . ?
C43A N12 C41A 104.9(7) . . ?
C43A N12 C47A 171.8(11) . . ?
C45A N12 C43 60.7(8) . . ?
C45A N12 C45 91.5(10) . . ?
C45A N12 C41A 103.4(6) . . ?
C45A N12 C43A 108.0(6) . . ?
C45A N12 C47A 77.6(8) . . ?
C47A N12 C43 125.4(13) . . ?
C47A N12 C45 103.1(9) . . ?
C47A N12 C41A 79.1(7) . . ?
O5 S1 O6 111.31(14) . . ?
O5 S1 O7 110.19(13) . . ?
O5 S1 O8 109.15(12) . . ?
O6 S1 O7 108.50(16) . . ?
O6 S1 O8 109.35(13) . . ?
O7 S1 O8 108.29(13) . . ?
C45 C52 C47 45.1(17) . . ?
C50 C40 C50 180.0 . 2_766 ?

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
C1 C2 N1 C3 0.4(7) . . . . ?
C1 C5 N2 C6 -174.4(4) . . . . ?
C2 C1 C5 C4 1.8(6) . . . . ?
C2 C1 C5 N2 -179.5(4) . . . . ?
C3 C4 C5 C1 -1.0(8) . . . . ?
C3 C4 C5 N2 -179.6(5) . . . . ?
C4 C3 N1 C2 0.5(9) . . . . ?
C4 C5 N2 C6 4.1(7) . . . . ?
C5 C1 C2 N1 -1.6(7) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C7 C12 N4 C13 165.7(3) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C8 C7 C12 N4 179.9(3) . . . . ?
C8 C7 N3 C6 -56.4(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C7 0.8(5) . . . . ?
C10 C11 C12 N4 -178.9(3) . . . . ?
C11 C12 N4 C13 -14.6(5) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
C12 C7 N3 C6 124.7(4) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C14 C19 N6 C20 -173.2(3) . . . . ?
C15 C14 C19 C18 1.8(4) . . . . ?
C15 C14 C19 N6 -177.9(3) . . . . ?
C15 C14 N5 C13 62.4(4) . . . . ?
C15 C16 C17 C18 1.7(5) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C17 C18 C19 N6 179.4(3) . . . . ?
C18 C19 N6 C20 7.1(5) . . . . ?
C19 C14 C15 C16 -1.6(5) . . . . ?
C19 C14 N5 C13 -119.8(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C21 C26 N8 C27 146.8(3) . . . . ?
C22 C21 C26 C25 1.1(4) . . . . ?
C22 C21 C26 N8 -179.8(3) . . . . ?
C22 C21 N7 C20 -32.5(4) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C21 -1.3(5) . . . . ?
C24 C25 C26 N8 179.6(3) . . . . ?
C25 C26 N8 C27 -34.1(5) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
C26 C21 N7 C20 150.2(3) . . . . ?
C28 C29 C30 N10 -0.7(6) . . . . ?
C29 C28 C32 C31 2.2(5) . . . . ?
C29 C28 N9 C27 -7.6(6) . . . . ?
C29 C30 N10 C31 1.3(6) . . . . ?
C32 C28 C29 C30 -1.1(5) . . . . ?
C32 C28 N9 C27 171.5(3) . . . . ?
C32 C31 N10 C30 0.0(6) . . . . ?
C34 C33 N11 C35 -59.5(4) . . . . ?
C34 C33 N11 C37 58.7(4) . . . . ?
C34 C33 N11 C39 179.5(3) . . . . ?
C36 C35 N11 C33 -59.8(4) . . . . ?
C36 C35 N11 C37 178.7(3) . . . . ?
C36 C35 N11 C39 58.3(4) . . . . ?
C38 C37 N11 C33 55.9(4) . . . . ?
C38 C37 N11 C35 177.5(3) . . . . ?
C38 C37 N11 C39 -61.9(4) . . . . ?
C49 C39 N11 C33 178.5(3) . . . . ?
C49 C39 N11 C35 57.0(4) . . . . ?
C49 C39 N11 C37 -60.4(4) . . . . ?
C41 C42 C41A N12 -2.3(6) . . . . ?
C41 C47 C48 C47A -81.6(12) . . . . ?
C41 C47 C47A C48 115.1(11) . . . . ?
C41 C47 C47A C45A -86.9(9) . . . . ?
C41 C47 C47A N12 -49.3(6) . . . . ?
C41 C47 N12 C43 -126(4) . . . . ?
C41 C47 N12 C45 -108.6(9) . . . . ?
C41 C47 N12 C41A 57.5(7) . . . . ?
C41 C47 N12 C43A -62.0(7) . . . . ?
C41 C47 N12 C45A 175.6(6) . . . . ?
C41 C47 N12 C47A 116.9(7) . . . . ?
C41 C41A N12 C43 117.9(7) . . . . ?
C41 C41A N12 C45 -12(3) . . . . ?
C41 C41A N12 C47 -63.0(8) . . . . ?
C41 C41A N12 C43A 60.5(6) . . . . ?
C41 C41A N12 C45A 173.6(6) . . . . ?
C41 C41A N12 C47A -112.1(9) . . . . ?
C41 C43A N12 C43 -126.7(17) . . . . ?
C41 C43A N12 C45 106.2(11) . . . . ?
C41 C43A N12 C47 66.4(9) . . . . ?
C41 C43A N12 C41A -58.7(6) . . . . ?
C41 C43A N12 C45A -168.5(6) . . . . ?
C42 C41 C47 C45 -152.1(14) . . . . ?
C42 C41 C47 C48 24.2(17) . . . . ?
C42 C41 C47 C47A -26.0(18) . . . . ?
C42 C41 C47 N12 -85.1(9) . . . . ?
C42 C41 C47 C52 -167.7(11) . . . . ?
C42 C41 C41A N12 177.3(7) . . . . ?
C42 C41 C43A C43 50.6(13) . . . . ?
C42 C41 C43A C44 -0.3(12) . . . . ?
C42 C41 C43A C45 149.0(9) . . . . ?
C42 C41 C43A N12 94.9(7) . . . . ?
C42 C41 N12 C43 -69.4(16) . . . . ?
C42 C41 N12 C45 174.7(8) . . . . ?
C42 C41 N12 C47 121.6(7) . . . . ?
C42 C41 N12 C41A -2.3(6) . . . . ?
C42 C41 N12 C43A -118.8(7) . . . . ?
C42 C41 N12 C45A -37(3) . . . . ?
C42 C41 N12 C47A 68.6(10) . . . . ?
C42 C41A N12 C41 2.5(6) . . . . ?
C42 C41A N12 C43 120.4(10) . . . . ?
C42 C41A N12 C45 -9(3) . . . . ?
C42 C41A N12 C47 -60.5(11) . . . . ?
C42 C41A N12 C43A 63.0(9) . . . . ?
C42 C41A N12 C45A 176.1(8) . . . . ?
C42 C41A N12 C47A -109.7(11) . . . . ?
C43 C44 C43A C41 69.1(19) . . . . ?
C43 C44 C43A C45 -60(2) . . . . ?
C43 C44 C43A N12 7.5(18) . . . . ?
C43 C43A N12 C41 126.7(17) . . . . ?
C43 C43A N12 C45 -127.0(19) . . . . ?
C43 C43A N12 C47 -166.9(18) . . . . ?
C43 C43A N12 C41A 68.0(17) . . . . ?
C43 C43A N12 C45A -41.8(17) . . . . ?
C43 C45A N12 C41 -35(3) . . . . ?
C43 C45A N12 C45 113.4(19) . . . . ?
C43 C45A N12 C47 167.5(18) . . . . ?
C43 C45A N12 C41A -68.0(18) . . . . ?
C43 C45A N12 C43A 42.8(18) . . . . ?
C43 C45A N12 C47A -143.5(19) . . . . ?
C44 C43 C43A C41 -132.0(12) . . . . ?
C44 C43 C43A C45 145.4(12) . . . . ?
C44 C43 C43A N12 -172.2(19) . . . . ?
C44 C43 C45A C46 16(3) . . . . ?
C44 C43 C45A C47A -118(3) . . . . ?
C44 C43 C45A N12 -88.1(18) . . . . ?
C44 C43 N12 C41 -46(3) . . . . ?
C44 C43 N12 C45 62(3) . . . . ?
C44 C43 N12 C47 77(4) . . . . ?
C44 C43 N12 C41A -106(3) . . . . ?
C44 C43 N12 C43A 7.5(19) . . . . ?
C44 C43 N12 C45A 141(3) . . . . ?
C44 C43 N12 C47A -173.6(16) . . . . ?
C44 C43A N12 C41 119.6(10) . . . . ?
C44 C43A N12 C43 -7.1(17) . . . . ?
C44 C43A N12 C45 -134.2(14) . . . . ?
C44 C43A N12 C47 -174.1(10) . . . . ?
C44 C43A N12 C41A 60.8(10) . . . . ?
C44 C43A N12 C45A -48.9(11) . . . . ?
C45 C47 C48 C47A 91(4) . . . . ?
C45 C47 C47A C48 -139.7(14) . . . . ?
C45 C47 C47A C45A 18.2(16) . . . . ?
C45 C47 C47A N12 55.8(14) . . . . ?
C45 C47 N12 C41 108.6(9) . . . . ?
C45 C47 N12 C43 -18(4) . . . . ?
C45 C47 N12 C41A 166.1(9) . . . . ?
C45 C47 N12 C43A 46.6(12) . . . . ?
C45 C47 N12 C45A -75.7(10) . . . . ?
C45 C47 N12 C47A -134.5(12) . . . . ?
C45 C43A N12 C41 -106.2(11) . . . . ?
C45 C43A N12 C43 127.0(19) . . . . ?
C45 C43A N12 C47 -39.9(14) . . . . ?
C45 C43A N12 C41A -165.0(12) . . . . ?
C45 C43A N12 C45A 85.2(12) . . . . ?
C46 C45A N12 C41 -137(2) . . . . ?
C46 C45A N12 C43 -102.0(19) . . . . ?
C46 C45A N12 C45 11.4(9) . . . . ?
C46 C45A N12 C47 65.4(10) . . . . ?
C46 C45A N12 C41A -170.0(7) . . . . ?
C46 C45A N12 C43A -59.2(9) . . . . ?
C46 C45A N12 C47A 114.5(10) . . . . ?
C47 C41 C42 C41A 53.2(12) . . . . ?
C47 C41 C41A C42 -140.6(8) . . . . ?
C47 C41 C41A N12 36.7(6) . . . . ?
C47 C41 C43A C43 -83.2(12) . . . . ?
C47 C41 C43A C44 -134.1(10) . . . . ?
C47 C41 C43A C45 15.2(10) . . . . ?
C47 C41 C43A N12 -38.9(6) . . . . ?
C47 C41 N12 C43 169.0(17) . . . . ?
C47 C41 N12 C45 53.0(9) . . . . ?
C47 C41 N12 C41A -123.9(7) . . . . ?
C47 C41 N12 C43A 119.6(8) . . . . ?
C47 C41 N12 C45A -159(3) . . . . ?
C47 C41 N12 C47A -53.1(10) . . . . ?
C47 C45 C43A C41 -18.6(13) . . . . ?
C47 C45 C43A C43 77(2) . . . . ?
C47 C45 C43A C44 123.0(15) . . . . ?
C47 C45 C43A N12 32.3(10) . . . . ?
C47 C45 N12 C41 -69.0(9) . . . . ?
C47 C45 N12 C43 175.8(11) . . . . ?
C47 C45 N12 C41A -58(3) . . . . ?
C47 C45 N12 C43A -134.7(12) . . . . ?
C47 C45 N12 C45A 116.8(10) . . . . ?
C47 C45 N12 C47A 39.2(12) . . . . ?
C47 C48 C47A C45A -48.7(16) . . . . ?
C47 C48 C47A N12 13.9(9) . . . . ?
C47 C47A N12 C41 64.6(9) . . . . ?
C47 C47A N12 C43 -166(2) . . . . ?
C47 C47A N12 C45 -37.7(13) . . . . ?
C47 C47A N12 C41A 127.2(10) . . . . ?
C47 C47A N12 C45A -126.3(10) . . . . ?
C48 C47 C47A C45A 158.0(10) . . . . ?
C48 C47 C47A N12 -164.4(10) . . . . ?
C48 C47 N12 C41 -103.3(12) . . . . ?
C48 C47 N12 C43 130(4) . . . . ?
C48 C47 N12 C45 148.1(17) . . . . ?
C48 C47 N12 C41A -45.8(15) . . . . ?
C48 C47 N12 C43A -165.3(10) . . . . ?
C48 C47 N12 C45A 72.3(13) . . . . ?
C48 C47 N12 C47A 13.6(9) . . . . ?
C48 C47A N12 C41 46.7(13) . . . . ?
C48 C47A N12 C43 176.3(19) . . . . ?
C48 C47A N12 C45 -55.6(14) . . . . ?
C48 C47A N12 C47 -17.9(13) . . . . ?
C48 C47A N12 C41A 109.3(11) . . . . ?
C48 C47A N12 C45A -144.2(12) . . . . ?
C41A C41 C47 C45 -113.8(16) . . . . ?
C41A C41 C47 C48 62.5(12) . . . . ?
C41A C41 C47 C47A 12.3(13) . . . . ?
C41A C41 C47 N12 -46.8(6) . . . . ?
C41A C41 C47 C52 -129.4(15) . . . . ?
C41A C41 C43A C43 7.6(12) . . . . ?
C41A C41 C43A C44 -43.3(10) . . . . ?
C41A C41 C43A C45 106.0(9) . . . . ?
C41A C41 C43A N12 51.9(6) . . . . ?
C41A C41 N12 C43 -67.1(16) . . . . ?
C41A C41 N12 C45 176.9(9) . . . . ?
C41A C41 N12 C47 123.9(7) . . . . ?
C41A C41 N12 C43A -116.5(7) . . . . ?
C41A C41 N12 C45A -35(3) . . . . ?
C41A C41 N12 C47A 70.8(10) . . . . ?
C43A C41 C42 C41A -61.6(8) . . . . ?
C43A C41 C47 C45 -20.0(16) . . . . ?
C43A C41 C47 C48 156.3(12) . . . . ?
C43A C41 C47 C47A 106.1(13) . . . . ?
C43A C41 C47 N12 47.0(6) . . . . ?
C43A C41 C47 C52 -35.7(16) . . . . ?
C43A C41 C41A C42 134.1(7) . . . . ?
C43A C41 C41A N12 -48.7(5) . . . . ?
C43A C41 N12 C43 49.4(16) . . . . ?
C43A C41 N12 C45 -66.5(9) . . . . ?
C43A C41 N12 C47 -119.6(8) . . . . ?
C43A C41 N12 C41A 116.5(7) . . . . ?
C43A C41 N12 C45A 82(3) . . . . ?
C43A C41 N12 C47A -172.6(11) . . . . ?
C43A C43 C45A C46 65.3(19) . . . . ?
C43A C43 C45A C47A -69(2) . . . . ?
C43A C43 C45A N12 -38.4(11) . . . . ?
C43A C43 N12 C41 -53.4(14) . . . . ?
C43A C43 N12 C45 54.0(12) . . . . ?
C43A C43 N12 C47 70(4) . . . . ?
C43A C43 N12 C41A -113.7(10) . . . . ?
C43A C43 N12 C45A 133.4(17) . . . . ?
C43A C43 N12 C47A 178.9(9) . . . . ?
C43A C45 C47 C41 18.7(13) . . . . ?
C43A C45 C47 C48 -155(3) . . . . ?
C43A C45 C47 C47A -88.5(15) . . . . ?
C43A C45 C47 N12 -34.2(10) . . . . ?
C43A C45 C47 C52 179(3) . . . . ?
C43A C45 N12 C41 65.7(7) . . . . ?
C43A C45 N12 C43 -49.5(10) . . . . ?
C43A C45 N12 C47 134.7(12) . . . . ?
C43A C45 N12 C41A 77(3) . . . . ?
C43A C45 N12 C45A -108.5(7) . . . . ?
C43A C45 N12 C47A 173.9(9) . . . . ?
C45A C43 C44 C43A 60.6(19) . . . . ?
C45A C43 C43A C41 78.1(19) . . . . ?
C45A C43 C43A C44 -150(3) . . . . ?
C45A C43 C43A C45 -5(2) . . . . ?
C45A C43 C43A N12 37.9(11) . . . . ?
C45A C43 N12 C41 173.2(6) . . . . ?
C45A C43 N12 C45 -79.4(11) . . . . ?
C45A C43 N12 C47 -63(4) . . . . ?
C45A C43 N12 C41A 112.9(11) . . . . ?
C45A C43 N12 C43A -133.4(17) . . . . ?
C45A C43 N12 C47A 45(2) . . . . ?
C45A C47A N12 C41 -169.1(6) . . . . ?
C45A C47A N12 C43 -39.5(19) . . . . ?
C45A C47A N12 C45 88.6(11) . . . . ?
C45A C47A N12 C47 126.3(10) . . . . ?
C45A C47A N12 C41A -106.5(7) . . . . ?
C47A C47 N12 C41 -116.9(7) . . . . ?
C47A C47 N12 C43 117(4) . . . . ?
C47A C47 N12 C45 134.5(12) . . . . ?
C47A C47 N12 C41A -59.4(9) . . . . ?
C47A C47 N12 C43A -178.9(7) . . . . ?
C47A C47 N12 C45A 58.7(8) . . . . ?
C47A C45A N12 C41 108(3) . . . . ?
C47A C45A N12 C43 143.5(19) . . . . ?
C47A C45A N12 C45 -103.1(10) . . . . ?
C47A C45A N12 C47 -49.1(10) . . . . ?
C47A C45A N12 C41A 75.5(9) . . . . ?
C47A C45A N12 C43A -173.7(10) . . . . ?
N1 C3 C4 C5 -0.2(10) . . . . ?
N2 C6 N3 C7 178.2(3) . . . . ?
N3 C6 N2 C5 -177.6(3) . . . . ?
N3 C7 C8 C9 -179.8(3) . . . . ?
N3 C7 C12 C11 179.0(3) . . . . ?
N3 C7 C12 N4 -1.3(4) . . . . ?
N4 C13 N5 C14 -175.3(3) . . . . ?
N5 C13 N4 C12 -172.9(3) . . . . ?
N5 C14 C15 C16 176.1(3) . . . . ?
N5 C14 C19 C18 -176.0(3) . . . . ?
N5 C14 C19 N6 4.3(4) . . . . ?
N6 C20 N7 C21 172.5(3) . . . . ?
N7 C20 N6 C19 -179.1(3) . . . . ?
N7 C21 C22 C23 -177.5(3) . . . . ?
N7 C21 C26 C25 178.5(3) . . . . ?
N7 C21 C26 N8 -2.4(4) . . . . ?
N8 C27 N9 C28 -169.3(3) . . . . ?
N9 C27 N8 C26 -179.3(3) . . . . ?
N9 C28 C29 C30 178.0(3) . . . . ?
N9 C28 C32 C31 -176.9(3) . . . . ?
N10 C31 C32 C28 -1.8(6) . . . . ?
N12 C41 C42 C41A 2.6(7) . . . . ?
N12 C41 C47 C45 -67.0(16) . . . . ?
N12 C41 C47 C48 109.3(12) . . . . ?
N12 C41 C47 C47A 59.1(12) . . . . ?
N12 C41 C47 C52 -82.6(16) . . . . ?
N12 C41 C41A C42 -177.3(7) . . . . ?
N12 C41 C43A C43 -44.3(10) . . . . ?
N12 C41 C43A C44 -95.2(9) . . . . ?
N12 C41 C43A C45 54.1(8) . . . . ?
N12 C43 C44 C43A -7.3(18) . . . . ?
N12 C43 C43A C41 40.2(10) . . . . ?
N12 C43 C43A C44 172.2(19) . . . . ?
N12 C43 C43A C45 -42.5(12) . . . . ?
N12 C43 C45A C46 103.7(11) . . . . ?
N12 C43 C45A C47A -30.2(13) . . . . ?
N12 C45 C47 C41 52.9(6) . . . . ?
N12 C45 C47 C48 -121(3) . . . . ?
N12 C45 C47 C47A -54.2(14) . . . . ?
N12 C45 C47 C52 -147(2) . . . . ?
N12 C45 C43A C41 -50.8(6) . . . . ?
N12 C45 C43A C43 44.5(16) . . . . ?
N12 C45 C43A C44 90.8(12) . . . . ?
N12 C45 C52 C47 36(2) . . . . ?
N12 C47 C48 C47A -16.9(12) . . . . ?
N12 C47 C47A C48 164.4(10) . . . . ?
N12 C47 C47A C45A -37.6(8) . . . . ?
O1 C6 N2 C5 4.2(6) . . . . ?
O1 C6 N3 C7 -3.5(6) . . . . ?
O2 C13 N4 C12 6.7(5) . . . . ?
O2 C13 N5 C14 5.1(5) . . . . ?
O3 C20 N6 C19 2.3(5) . . . . ?
O3 C20 N7 C21 -8.9(5) . . . . ?
O4 C27 N8 C26 0.4(5) . . . . ?
O4 C27 N9 C28 11.0(6) . . . . ?
C52 C45 C47 C41 -160(2) . . . . ?
C52 C45 C47 C48 26(5) . . . . ?
C52 C45 C47 C47A 93(3) . . . . ?
C52 C45 C47 N12 147(2) . . . . ?
C52 C45 N12 C41 -119(4) . . . . ?
C52 C45 N12 C43 125(4) . . . . ?
C52 C45 N12 C47 -51(4) . . . . ?
C52 C45 N12 C41A -108(3) . . . . ?
C52 C45 N12 C43A 175(4) . . . . ?
C52 C45 N12 C45A 66(4) . . . . ?
C52 C45 N12 C47A -11(4) . . . . ?
C52 C47 C48 C47A 108.2(14) . . . . ?
C52 C47 C47A C48 -97.1(12) . . . . ?
C52 C47 C47A C45A 60.9(15) . . . . ?
C52 C47 C47A N12 98.5(16) . . . . ?
C52 C47 N12 C41 128.5(11) . . . . ?
C52 C47 N12 C43 2(5) . . . . ?
C52 C47 N12 C45 19.8(13) . . . . ?
C52 C47 N12 C41A -174.0(10) . . . . ?
C52 C47 N12 C43A 66.4(13) . . . . ?
C52 C47 N12 C45A -55.9(12) . . . . ?
C52 C47 N12 C47A -114.6(13) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2394995'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_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         
'C39 H34 N12 O5, 2(C12 H28 N), C3 H6 O, O4 S, C3 H4 N O'
_chemical_formula_sum            'C69 H100 N15 O11 S'
_chemical_formula_weight         1347.69
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.753(6)
_cell_length_b                   24.387(8)
_cell_length_c                   15.609(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.215(8)
_cell_angle_gamma                90
_cell_volume                     7182(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8321
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.5841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67878
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        23.815
_diffrn_reflns_theta_max         23.815
_diffrn_reflns_theta_min         1.079
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8646
_reflns_number_total             10428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         0.589
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         10428
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1633P)²+2.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N15-C67 = N15-C68
 1.45 with sigma of 0.02
 N15-C69
 1.37 with sigma of 0.02
 O11-C69
 1.21 with sigma of 0.02
 C67-C68
 2.51 with sigma of 0.02
 C68-C69
 2.44 with sigma of 0.02
 C69-C67
 2.44 with sigma of 0.02
 O11-C67
 2.71 with sigma of 0.02
 O11-N15
 2.23 with sigma of 0.02
 O11-C68
 3.55 with sigma of 0.02
3. Rigid bond restraints
 C67, C68, C69, N15, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim N15 \\sim O11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(N15)
\\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B), C46(H46A,
 H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C52(H52A,H52B),
 C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B), C59(H59A,H59B),
  C61(H61A,H61B), C62(H62A,H62B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), N2(H2A),
  N3(H3A), N4(H4A), N5(H5), N6(H6), N7(H7), N8(H8A), N9(H9A), N10(H10A),
 N11(H11A), C69(H69)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C)
;
_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
C1 C 0.50068(14) 0.34114(12) 0.18185(19) 0.0326(6) Uani 1 1 d . . . . .
H1 H 0.455675 0.348194 0.186627 0.039 Uiso 1 1 calc R . . . .
C2 C 0.51326(16) 0.29491(13) 0.13881(19) 0.0376(7) Uani 1 1 d . . . . .
H2 H 0.475142 0.271593 0.114506 0.045 Uiso 1 1 calc R . . . .
C3 C 0.62886(16) 0.31607(14) 0.1654(2) 0.0420(8) Uani 1 1 d . . . . .
H3 H 0.673565 0.307647 0.160757 0.050 Uiso 1 1 calc R . . . .
C4 C 0.62165(15) 0.36355(14) 0.2087(2) 0.0404(8) Uani 1 1 d . . . . .
H4 H 0.660455 0.386442 0.231627 0.049 Uiso 1 1 calc R . . . .
C5 C 0.55620(14) 0.37728(12) 0.21822(18) 0.0320(6) Uani 1 1 d . . . . .
C6 C 0.49774(13) 0.44271(12) 0.29478(18) 0.0300(6) Uani 1 1 d . . . . .
C7 C 0.47259(13) 0.52280(12) 0.37969(18) 0.0290(6) Uani 1 1 d . . . . .
C8 C 0.40711(14) 0.50548(13) 0.3873(2) 0.0367(7) Uani 1 1 d . . . . .
H8 H 0.384826 0.474759 0.356097 0.044 Uiso 1 1 calc R . . . .
C9 C 0.37583(14) 0.53455(14) 0.4417(2) 0.0401(8) Uani 1 1 d . . . . .
H9 H 0.332375 0.522944 0.446863 0.048 Uiso 1 1 calc R . . . .
C10 C 0.40787(15) 0.58066(13) 0.4886(2) 0.0390(7) Uani 1 1 d . . . . .
H10 H 0.386308 0.599681 0.525099 0.047 Uiso 1 1 calc R . . . .
C11 C 0.47194(14) 0.59776(13) 0.48032(19) 0.0349(7) Uani 1 1 d . . . . .
H11 H 0.493321 0.629147 0.510178 0.042 Uiso 1 1 calc R . . . .
C12 C 0.50478(13) 0.56862(12) 0.42790(18) 0.0286(6) Uani 1 1 d . . . . .
C13 C 0.59248(13) 0.63385(11) 0.40387(17) 0.0262(6) Uani 1 1 d . . . . .
C14 C 0.69409(13) 0.68582(11) 0.38724(18) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.70431(15) 0.73227(12) 0.4406(2) 0.0376(7) Uani 1 1 d . . . . .
H15 H 0.687447 0.733174 0.490220 0.045 Uiso 1 1 calc R . . . .
C16 C 0.73943(17) 0.77740(13) 0.4206(2) 0.0441(8) Uani 1 1 d . . . . .
H16 H 0.745863 0.808773 0.455949 0.053 Uiso 1 1 calc R . . . .
C17 C 0.76457(17) 0.77496(14) 0.3475(2) 0.0444(8) Uani 1 1 d . . . . .
H17 H 0.789281 0.804831 0.334815 0.053 Uiso 1 1 calc R . . . .
C18 C 0.75428(15) 0.72937(13) 0.2920(2) 0.0380(7) Uani 1 1 d . . . . .
H18 H 0.771925 0.728760 0.242939 0.046 Uiso 1 1 calc R . . . .
C19 C 0.71697(13) 0.68421(12) 0.31056(18) 0.0302(6) Uani 1 1 d . . . . .
C20 C 0.71247(14) 0.62697(12) 0.17602(19) 0.0337(7) Uani 1 1 d . . . . .
C21 C 0.69268(14) 0.55514(13) 0.06067(19) 0.0359(7) Uani 1 1 d . . . . .
C22 C 0.66483(16) 0.58620(15) -0.0163(2) 0.0438(8) Uani 1 1 d . . . . .
H22 H 0.645576 0.620479 -0.011653 0.053 Uiso 1 1 calc R . . . .
C23 C 0.66513(18) 0.56721(16) -0.0997(2) 0.0501(9) Uani 1 1 d . . . . .
H23 H 0.647268 0.588894 -0.150428 0.060 Uiso 1 1 calc R . . . .
C24 C 0.69215(19) 0.51584(16) -0.1071(2) 0.0519(9) Uani 1 1 d . . . . .
H24 H 0.691826 0.502656 -0.163082 0.062 Uiso 1 1 calc R . . . .
C25 C 0.71993(18) 0.48356(15) -0.0311(2) 0.0439(8) Uani 1 1 d . . . . .
H25 H 0.738365 0.449108 -0.036651 0.053 Uiso 1 1 calc R . . . .
C26 C 0.72026(15) 0.50262(12) 0.05317(18) 0.0346(7) Uani 1 1 d . . . . .
C27 C 0.76329(14) 0.41716(13) 0.13775(19) 0.0334(7) Uani 1 1 d . . . . .
C28 C 0.81938(13) 0.34603(12) 0.25072(19) 0.0336(7) Uani 1 1 d . . . . .
C29 C 0.82874(16) 0.30636(15) 0.1914(2) 0.0463(8) Uani 1 1 d . . . . .
H29 H 0.819837 0.314929 0.130974 0.056 Uiso 1 1 calc R . . . .
C30 C 0.85131(18) 0.25400(15) 0.2216(3) 0.0558(9) Uani 1 1 d . . . . .
H30 H 0.857421 0.227698 0.181423 0.067 Uiso 1 1 calc R . . . .
C31 C 0.8645(2) 0.24098(16) 0.3098(3) 0.0597(10) Uani 1 1 d . . . . .
H31 H 0.879619 0.205794 0.329422 0.072 Uiso 1 1 calc R . . . .
C32 C 0.85585(18) 0.27914(14) 0.3698(2) 0.0486(8) Uani 1 1 d . . . . .
H32 H 0.864973 0.269722 0.429923 0.058 Uiso 1 1 calc R . . . .
C33 C 0.83334(14) 0.33226(13) 0.3414(2) 0.0355(7) Uani 1 1 d . . . . .
C34 C 0.86263(13) 0.37639(13) 0.49002(19) 0.0349(7) Uani 1 1 d . . . . .
C35 C 0.85780(13) 0.42643(12) 0.62679(19) 0.0333(7) Uani 1 1 d . . . . .
C36 C 0.82497(16) 0.47002(14) 0.6578(2) 0.0421(8) Uani 1 1 d . . . . .
H36 H 0.790994 0.491379 0.617730 0.051 Uiso 1 1 calc R . . . .
C37 C 0.8436(2) 0.48063(16) 0.7478(2) 0.0561(9) Uani 1 1 d . . . . .
H37 H 0.821465 0.509961 0.766567 0.067 Uiso 1 1 calc R . . . .
C38 C 0.92208(19) 0.41149(17) 0.7794(2) 0.0561(10) Uani 1 1 d . . . . .
H38 H 0.956221 0.391251 0.821308 0.067 Uiso 1 1 calc R . . . .
C39 C 0.90839(15) 0.39659(14) 0.6914(2) 0.0415(8) Uani 1 1 d . . . . .
H39 H 0.932173 0.367356 0.674999 0.050 Uiso 1 1 calc R . . . .
C40 C 0.63500(14) 0.28243(12) 0.94618(18) 0.0324(6) Uani 1 1 d . . . . .
H40A H 0.613901 0.275999 0.994043 0.039 Uiso 1 1 calc R . . . .
H40B H 0.676138 0.305635 0.970273 0.039 Uiso 1 1 calc R . . . .
C41 C 0.66022(18) 0.22803(15) 0.9207(2) 0.0501(9) Uani 1 1 d . . . . .
H41A H 0.683964 0.233507 0.875178 0.060 Uiso 1 1 calc R . . . .
H41B H 0.620065 0.203903 0.896452 0.060 Uiso 1 1 calc R . . . .
C42 C 0.7109(2) 0.20237(17) 1.0034(3) 0.0591(10) Uani 1 1 d . . . . .
H42A H 0.752071 0.225200 1.024597 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.724856 0.166756 0.988573 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.687890 0.198903 1.049345 0.089 Uiso 1 1 calc GR . . . .
C43 C 0.51436(15) 0.28020(14) 0.8349(2) 0.0388(7) Uani 1 1 d . . . . .
H43A H 0.483097 0.300140 0.784981 0.047 Uiso 1 1 calc R . . . .
H43B H 0.526742 0.246021 0.811533 0.047 Uiso 1 1 calc R . . . .
C44 C 0.47407(17) 0.26697(16) 0.9004(2) 0.0513(9) Uani 1 1 d . . . . .
H44A H 0.453232 0.300147 0.915845 0.062 Uiso 1 1 calc R . . . .
H44B H 0.506073 0.251859 0.954899 0.062 Uiso 1 1 calc R . . . .
C45 C 0.41611(18) 0.22569(17) 0.8584(3) 0.0597(10) Uani 1 1 d . . . . .
H45A H 0.387592 0.239186 0.801348 0.090 Uiso 1 1 calc GR . . . .
H45B H 0.386915 0.220411 0.897146 0.090 Uiso 1 1 calc GR . . . .
H45C H 0.437219 0.191393 0.850151 0.090 Uiso 1 1 calc GR . . . .
C46 C 0.56699(15) 0.36664(13) 0.9150(2) 0.0374(7) Uani 1 1 d . . . . .
H46A H 0.549290 0.357198 0.964854 0.045 Uiso 1 1 calc R . . . .
H46B H 0.611392 0.386058 0.939458 0.045 Uiso 1 1 calc R . . . .
C47 C 0.5147(2) 0.40517(16) 0.8537(2) 0.0551(9) Uani 1 1 d . . . . .
H47A H 0.470023 0.386462 0.827442 0.066 Uiso 1 1 calc R . . . .
H47B H 0.532832 0.417333 0.805549 0.066 Uiso 1 1 calc R . . . .
C48 C 0.5034(2) 0.45427(16) 0.9082(3) 0.0616(10) Uani 1 1 d . . . . .
H48A H 0.485098 0.441956 0.955385 0.092 Uiso 1 1 calc GR . . . .
H48B H 0.470328 0.479118 0.869871 0.092 Uiso 1 1 calc GR . . . .
H48C H 0.547807 0.472676 0.933735 0.092 Uiso 1 1 calc GR . . . .
C49 C 0.61094(16) 0.32517(14) 0.79392(19) 0.0395(7) Uani 1 1 d . . . . .
H49A H 0.618593 0.290375 0.768136 0.047 Uiso 1 1 calc R . . . .
H49B H 0.575188 0.344977 0.748324 0.047 Uiso 1 1 calc R . . . .
C50 C 0.67877(19) 0.35737(17) 0.8163(2) 0.0565(9) Uani 1 1 d . . . . .
H50A H 0.713712 0.340203 0.866284 0.068 Uiso 1 1 calc R . . . .
H50B H 0.670380 0.394246 0.834176 0.068 Uiso 1 1 calc R . . . .
C51 C 0.7067(2) 0.35991(18) 0.7364(3) 0.0647(11) Uani 1 1 d . . . . .
H51A H 0.714356 0.323377 0.718342 0.097 Uiso 1 1 calc GR . . . .
H51B H 0.750702 0.379706 0.752245 0.097 Uiso 1 1 calc GR . . . .
H51C H 0.672925 0.378269 0.687862 0.097 Uiso 1 1 calc GR . . . .
C52 C 0.93981(13) 0.58315(12) 0.6277(2) 0.0331(7) Uani 1 1 d . . . . .
H52A H 0.937337 0.579903 0.688651 0.040 Uiso 1 1 calc R . . . .
H52B H 0.912272 0.553306 0.593332 0.040 Uiso 1 1 calc R . . . .
C53 C 1.01612(15) 0.57571(14) 0.6294(3) 0.0476(8) Uani 1 1 d . . . . .
H53A H 1.020177 0.579298 0.569215 0.057 Uiso 1 1 calc R . . . .
H53B H 1.045414 0.603677 0.666806 0.057 Uiso 1 1 calc R . . . .
C54 C 1.04079(18) 0.51968(17) 0.6661(3) 0.0657(11) Uani 1 1 d . . . . .
H54A H 1.041194 0.517680 0.727712 0.099 Uiso 1 1 calc GR . . . .
H54B H 1.087734 0.513269 0.662229 0.099 Uiso 1 1 calc GR . . . .
H54C H 1.009160 0.492380 0.631899 0.099 Uiso 1 1 calc GR . . . .
C55 C 0.91104(14) 0.64725(12) 0.49582(19) 0.0340(7) Uani 1 1 d . . . . .
H55A H 0.960427 0.654175 0.500844 0.041 Uiso 1 1 calc R . . . .
H55B H 0.884734 0.680295 0.472376 0.041 Uiso 1 1 calc R . . . .
C56 C 0.88463(17) 0.60132(14) 0.4283(2) 0.0428(8) Uani 1 1 d . . . . .
H56A H 0.911409 0.568163 0.449704 0.051 Uiso 1 1 calc R . . . .
H56B H 0.835145 0.593960 0.422033 0.051 Uiso 1 1 calc R . . . .
C57 C 0.89275(17) 0.61701(16) 0.3382(2) 0.0495(9) Uani 1 1 d . . . . .
H57A H 0.868998 0.651193 0.319031 0.074 Uiso 1 1 calc GR . . . .
H57B H 0.872254 0.589008 0.295099 0.074 Uiso 1 1 calc GR . . . .
H57C H 0.942155 0.620786 0.343248 0.074 Uiso 1 1 calc GR . . . .
C58 C 0.82651(13) 0.63263(12) 0.58307(19) 0.0328(7) Uani 1 1 d . . . . .
H58A H 0.801692 0.663408 0.548304 0.039 Uiso 1 1 calc R . . . .
H58B H 0.807526 0.599421 0.550583 0.039 Uiso 1 1 calc R . . . .
C59 C 0.81076(15) 0.63182(15) 0.6716(2) 0.0436(8) Uani 1 1 d . . . . .
H59A H 0.821400 0.667370 0.700324 0.052 Uiso 1 1 calc R . . . .
H59B H 0.840266 0.604637 0.710687 0.052 Uiso 1 1 calc R . . . .
C60 C 0.73277(17) 0.61809(17) 0.6567(2) 0.0528(9) Uani 1 1 d . . . . .
H60A H 0.703770 0.645580 0.619173 0.079 Uiso 1 1 calc GR . . . .
H60B H 0.723037 0.617094 0.713358 0.079 Uiso 1 1 calc GR . . . .
H60C H 0.722429 0.582950 0.628039 0.079 Uiso 1 1 calc GR . . . .
C61 C 0.94035(16) 0.68365(13) 0.6502(2) 0.0435(8) Uani 1 1 d . . . . .
H61A H 0.939892 0.674976 0.710644 0.052 Uiso 1 1 calc R . . . .
H61B H 0.989532 0.685511 0.650740 0.052 Uiso 1 1 calc R . . . .
C62 C 0.9074(2) 0.73994(16) 0.6259(3) 0.0610(10) Uani 1 1 d . . . . .
H62A H 0.915285 0.752409 0.570560 0.073 Uiso 1 1 calc R . . . .
H62B H 0.856696 0.737805 0.616404 0.073 Uiso 1 1 calc R . . . .
C63 C 0.9398(3) 0.7800(2) 0.6999(4) 0.0953(17) Uani 1 1 d . . . . .
H63A H 0.930759 0.768100 0.754103 0.143 Uiso 1 1 calc GR . . . .
H63B H 0.919181 0.815595 0.683549 0.143 Uiso 1 1 calc GR . . . .
H63C H 0.989968 0.781942 0.709222 0.143 Uiso 1 1 calc GR . . . .
C64 C 0.8819(5) 0.9267(5) 0.5991(6) 0.234(5) Uani 1 1 d . . . . .
H64A H 0.846933 0.954869 0.578480 0.351 Uiso 1 1 calc GR . . . .
H64B H 0.923704 0.942212 0.640159 0.351 Uiso 1 1 calc GR . . . .
H64C H 0.863395 0.898598 0.628938 0.351 Uiso 1 1 calc GR . . . .
C65 C 0.8997(3) 0.9032(3) 0.5232(4) 0.1023(19) Uani 1 1 d . . . . .
C66 C 0.8670(4) 0.9190(3) 0.4334(4) 0.136(3) Uani 1 1 d . . . . .
H66A H 0.816659 0.913979 0.419107 0.204 Uiso 1 1 calc GR . . . .
H66B H 0.884961 0.896944 0.394073 0.204 Uiso 1 1 calc GR . . . .
H66C H 0.877070 0.956936 0.425917 0.204 Uiso 1 1 calc GR . . . .
N1 N 0.57578(14) 0.28073(11) 0.12903(17) 0.0415(6) Uani 1 1 d . . . . .
N2 N 0.55124(12) 0.42604(11) 0.26053(18) 0.0429(7) Uani 1 1 d . . . . .
H2A H 0.585574 0.448782 0.266258 0.051 Uiso 1 1 calc R . . . .
N3 N 0.50871(12) 0.49508(10) 0.32748(16) 0.0329(6) Uani 1 1 d . . . . .
H3A H 0.541713 0.513212 0.314510 0.039 Uiso 1 1 calc R . . . .
N4 N 0.57401(11) 0.58318(10) 0.42569(15) 0.0294(5) Uani 1 1 d . . . . .
H4A H 0.606292 0.558292 0.439017 0.035 Uiso 1 1 calc R . . . .
N5 N 0.66297(11) 0.63817(10) 0.41175(15) 0.0302(5) Uani 1 1 d . . . . .
H5 H 0.689916 0.610576 0.432637 0.036 Uiso 1 1 calc R . . . .
N6 N 0.70220(12) 0.63673(10) 0.25813(15) 0.0327(5) Uani 1 1 d . . . . .
H6 H 0.684281 0.610015 0.280143 0.039 Uiso 1 1 calc R . . . .
N7 N 0.69276(12) 0.57469(11) 0.14569(15) 0.0361(6) Uani 1 1 d . . . . .
H7 H 0.679702 0.552594 0.180728 0.043 Uiso 1 1 calc R . . . .
N8 N 0.75049(12) 0.47280(10) 0.13317(16) 0.0357(6) Uani 1 1 d . . . . .
H8A H 0.761750 0.490794 0.182773 0.043 Uiso 1 1 calc R . . . .
N9 N 0.79785(11) 0.40009(10) 0.22467(15) 0.0322(5) Uani 1 1 d . . . . .
H9A H 0.806854 0.424641 0.266063 0.039 Uiso 1 1 calc R . . . .
N10 N 0.82285(12) 0.37232(10) 0.40227(16) 0.0351(6) Uani 1 1 d . . . . .
H10A H 0.789152 0.395621 0.382531 0.042 Uiso 1 1 calc R . . . .
N11 N 0.83609(12) 0.41551(11) 0.53523(16) 0.0372(6) Uani 1 1 d . . . . .
H11A H 0.802145 0.435479 0.503059 0.045 Uiso 1 1 calc R . . . .
N12 N 0.89119(19) 0.45224(15) 0.8110(2) 0.0656(9) Uani 1 1 d . . . . .
N13 N 0.58207(12) 0.31382(10) 0.87233(15) 0.0329(6) Uani 1 1 d . . . . .
N14 N 0.90497(11) 0.63689(10) 0.58891(16) 0.0304(5) Uani 1 1 d . . . . .
O1 O 0.44821(10) 0.41366(9) 0.29643(13) 0.0372(5) Uani 1 1 d . . . . .
O2 O 0.55045(10) 0.67163(9) 0.37866(15) 0.0401(5) Uani 1 1 d . . . . .
O3 O 0.73606(13) 0.66079(10) 0.13443(15) 0.0502(6) Uani 1 1 d . . . . .
O4 O 0.74616(12) 0.38617(9) 0.07339(14) 0.0447(5) Uani 1 1 d . . . . .
O5 O 0.91576(11) 0.34974(10) 0.52472(15) 0.0489(6) Uani 1 1 d . . . . .
O6 O 0.65369(9) 0.52049(8) 0.29397(12) 0.0322(4) Uani 1 1 d . . . . .
O7 O 0.73434(9) 0.53497(8) 0.44160(12) 0.0297(4) Uani 1 1 d . . . . .
O8 O 0.70748(9) 0.44305(8) 0.38618(13) 0.0323(4) Uani 1 1 d . . . . .
O9 O 0.77832(9) 0.50114(8) 0.32210(12) 0.0312(5) Uani 1 1 d . . . . .
O10 O 0.9455(3) 0.8672(2) 0.5391(3) 0.1462(19) Uani 1 1 d . . . . .
S1 S 0.71920(3) 0.49998(3) 0.36148(4) 0.02371(18) Uani 1 1 d . . . . .
C67 C -0.0064(4) 0.6224(3) 0.8398(3) 0.119(2) Uani 1 1 d D U . . .
N15 N 0.0358(4) 0.6383(4) 0.9098(4) 0.227(3) Uani 1 1 d D U . . .
O11 O 0.0652(14) 0.5596(6) 0.9772(16) 0.78(2) Uani 1 1 d D U . . .
C68 C 0.0273(8) 0.6985(4) 0.9425(9) 0.365(7) Uani 1 1 d D U . . .
H68A H 0.057957 0.722776 0.922809 0.547 Uiso 1 1 calc GR . . . .
H68B H 0.039839 0.699091 1.006787 0.547 Uiso 1 1 calc GR . . . .
H68C H -0.020947 0.710150 0.917768 0.547 Uiso 1 1 calc GR . . . .
C69 C 0.0895(5) 0.6113(7) 0.9700(6) 0.372(6) Uani 1 1 d D U . . .
H69 H 0.133919 0.625295 1.000293 0.447 Uiso 1 1 calc R . . . .


_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
C1 H1 0.9300 . ?
C1 C2 1.372(4) . ?
C1 C5 1.390(4) . ?
C2 H2 0.9300 . ?
C2 N1 1.334(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(5) . ?
C3 N1 1.346(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 N2 1.378(4) . ?
C6 N2 1.379(4) . ?
C6 N3 1.369(4) . ?
C6 O1 1.214(3) . ?
C7 C8 1.399(4) . ?
C7 C12 1.391(4) . ?
C7 N3 1.405(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 N4 1.423(3) . ?
C13 N4 1.360(4) . ?
C13 N5 1.365(3) . ?
C13 O2 1.224(3) . ?
C14 C15 1.385(4) . ?
C14 C19 1.400(4) . ?
C14 N5 1.419(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(4) . ?
C19 N6 1.398(4) . ?
C20 N6 1.376(4) . ?
C20 N7 1.376(4) . ?
C20 O3 1.224(4) . ?
C21 C22 1.389(4) . ?
C21 C26 1.410(4) . ?
C21 N7 1.410(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(4) . ?
C26 N8 1.415(4) . ?
C27 N8 1.378(4) . ?
C27 N9 1.390(4) . ?
C27 O4 1.222(4) . ?
C28 C29 1.389(4) . ?
C28 C33 1.401(4) . ?
C28 N9 1.408(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.360(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(5) . ?
C33 N10 1.420(4) . ?
C34 N10 1.366(4) . ?
C34 N11 1.379(4) . ?
C34 O5 1.217(3) . ?
C35 C36 1.404(4) . ?
C35 C39 1.396(4) . ?
C35 N11 1.391(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(5) . ?
C37 H37 0.9300 . ?
C37 N12 1.336(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(5) . ?
C38 N12 1.334(5) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.511(4) . ?
C40 N13 1.515(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.514(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.504(5) . ?
C43 N13 1.530(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.520(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.510(4) . ?
C46 N13 1.520(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.523(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.502(5) . ?
C49 N13 1.521(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.507(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.511(4) . ?
C52 N14 1.520(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.506(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.521(4) . ?
C55 N14 1.514(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.511(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.504(4) . ?
C58 N14 1.529(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.526(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.518(5) . ?
C61 N14 1.519(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.504(6) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C65 1.450(9) . ?
C65 C66 1.413(8) . ?
C65 O10 1.232(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6 0.8600 . ?
N7 H7 0.8600 . ?
N8 H8A 0.8600 . ?
N9 H9A 0.8600 . ?
N10 H10A 0.8600 . ?
N11 H11A 0.8600 . ?
O6 S1 1.4926(18) . ?
O7 S1 1.4698(19) . ?
O8 S1 1.477(2) . ?
O9 S1 1.4722(19) . ?
C67 N15 1.225(8) . ?
N15 C68 1.579(12) . ?
N15 C69 1.360(11) . ?
O11 C69 1.365(16) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?

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
C2 C1 H1 120.5 . . ?
C2 C1 C5 119.0(3) . . ?
C5 C1 H1 120.5 . . ?
C1 C2 H2 117.4 . . ?
N1 C2 C1 125.2(3) . . ?
N1 C2 H2 117.4 . . ?
C4 C3 H3 117.7 . . ?
N1 C3 H3 117.7 . . ?
N1 C3 C4 124.6(3) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C1 116.8(3) . . ?
N2 C5 C1 125.7(3) . . ?
N2 C5 C4 117.4(2) . . ?
N3 C6 N2 111.4(2) . . ?
O1 C6 N2 123.4(3) . . ?
O1 C6 N3 125.2(3) . . ?
C8 C7 N3 123.0(3) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 N3 118.1(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 N4 118.4(2) . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 N4 120.6(3) . . ?
N4 C13 N5 112.9(2) . . ?
O2 C13 N4 123.9(2) . . ?
O2 C13 N5 123.2(2) . . ?
C15 C14 C19 120.7(3) . . ?
C15 C14 N5 120.4(2) . . ?
C19 C14 N5 118.9(2) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 118.5(3) . . ?
N6 C19 C14 117.4(2) . . ?
N6 C19 C18 124.1(3) . . ?
N7 C20 N6 112.1(2) . . ?
O3 C20 N6 124.2(3) . . ?
O3 C20 N7 123.7(3) . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 N7 121.3(3) . . ?
C26 C21 N7 119.5(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 N8 117.8(3) . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 N8 123.0(3) . . ?
N8 C27 N9 112.0(2) . . ?
O4 C27 N8 124.4(3) . . ?
O4 C27 N9 123.6(3) . . ?
C29 C28 C33 118.8(3) . . ?
C29 C28 N9 123.2(3) . . ?
C33 C28 N9 117.9(3) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 N10 119.2(3) . . ?
C32 C33 C28 119.4(3) . . ?
C32 C33 N10 121.4(3) . . ?
N10 C34 N11 111.7(2) . . ?
O5 C34 N10 124.9(3) . . ?
O5 C34 N11 123.4(3) . . ?
C39 C35 C36 116.8(3) . . ?
N11 C35 C36 117.8(3) . . ?
N11 C35 C39 125.4(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 117.4 . . ?
N12 C37 C36 125.2(4) . . ?
N12 C37 H37 117.4 . . ?
C39 C38 H38 116.8 . . ?
N12 C38 H38 116.8 . . ?
N12 C38 C39 126.3(3) . . ?
C35 C39 H39 120.9 . . ?
C38 C39 C35 118.2(3) . . ?
C38 C39 H39 120.9 . . ?
H40A C40 H40B 107.3 . . ?
C41 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
N13 C40 H40A 108.1 . . ?
N13 C40 H40B 108.1 . . ?
N13 C40 C41 116.8(2) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
C40 C41 C42 109.0(3) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
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 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C44 C43 N13 115.7(2) . . ?
N13 C43 H43A 108.3 . . ?
N13 C43 H43B 108.3 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C43 C44 C45 109.4(3) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
C47 C46 N13 115.8(2) . . ?
N13 C46 H46A 108.3 . . ?
N13 C46 H46B 108.3 . . ?
C46 C47 H47A 109.9 . . ?
C46 C47 H47B 109.9 . . ?
C46 C47 C48 108.7(3) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C50 C49 N13 115.4(2) . . ?
N13 C49 H49A 108.4 . . ?
N13 C49 H49B 108.4 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C49 C50 C51 110.4(3) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 107.4 . . ?
C53 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
C53 C52 N14 116.2(2) . . ?
N14 C52 H52A 108.2 . . ?
N14 C52 H52B 108.2 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 C52 108.9(3) . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
N14 C55 H55A 108.3 . . ?
N14 C55 H55B 108.3 . . ?
N14 C55 C56 115.7(2) . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.5(3) . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 H58A 108.4 . . ?
C59 C58 H58B 108.4 . . ?
C59 C58 N14 115.3(2) . . ?
N14 C58 H58A 108.4 . . ?
N14 C58 H58B 108.4 . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
C58 C59 C60 109.7(2) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C62 C61 N14 116.0(3) . . ?
N14 C61 H61A 108.3 . . ?
N14 C61 H61B 108.3 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 C61 110.0(4) . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
C66 C65 C64 123.5(6) . . ?
O10 C65 C64 117.2(6) . . ?
O10 C65 C66 119.2(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C2 N1 C3 114.7(3) . . ?
C5 N2 C6 127.7(2) . . ?
C5 N2 H2A 116.1 . . ?
C6 N2 H2A 116.1 . . ?
C6 N3 C7 127.9(2) . . ?
C6 N3 H3A 116.1 . . ?
C7 N3 H3A 116.1 . . ?
C12 N4 H4A 117.8 . . ?
C13 N4 C12 124.3(2) . . ?
C13 N4 H4A 117.8 . . ?
C13 N5 C14 123.4(2) . . ?
C13 N5 H5 118.3 . . ?
C14 N5 H5 118.3 . . ?
C19 N6 H6 115.6 . . ?
C20 N6 C19 128.7(2) . . ?
C20 N6 H6 115.6 . . ?
C20 N7 C21 124.0(3) . . ?
C20 N7 H7 118.0 . . ?
C21 N7 H7 118.0 . . ?
C26 N8 H8A 117.5 . . ?
C27 N8 C26 125.1(2) . . ?
C27 N8 H8A 117.5 . . ?
C27 N9 C28 125.6(2) . . ?
C27 N9 H9A 117.2 . . ?
C28 N9 H9A 117.2 . . ?
C33 N10 H10A 117.8 . . ?
C34 N10 C33 124.5(2) . . ?
C34 N10 H10A 117.8 . . ?
C34 N11 C35 127.6(2) . . ?
C34 N11 H11A 116.2 . . ?
C35 N11 H11A 116.2 . . ?
C38 N12 C37 114.3(3) . . ?
C40 N13 C43 110.4(2) . . ?
C40 N13 C46 106.0(2) . . ?
C40 N13 C49 111.4(2) . . ?
C46 N13 C43 111.0(2) . . ?
C46 N13 C49 111.6(2) . . ?
C49 N13 C43 106.5(2) . . ?
C52 N14 C58 107.2(2) . . ?
C52 N14 C61 109.1(2) . . ?
C55 N14 C52 111.8(2) . . ?
C55 N14 C58 108.7(2) . . ?
C55 N14 C61 109.1(2) . . ?
C61 N14 C58 111.0(2) . . ?
O7 S1 O6 108.77(11) . . ?
O7 S1 O8 109.37(12) . . ?
O7 S1 O9 110.93(11) . . ?
O8 S1 O6 109.22(11) . . ?
O9 S1 O6 109.14(11) . . ?
O9 S1 O8 109.39(11) . . ?
C67 N15 C68 118.2(8) . . ?
C67 N15 C69 130.5(11) . . ?
C69 N15 C68 111.2(8) . . ?
N15 C68 H68A 109.5 . . ?
N15 C68 H68B 109.5 . . ?
N15 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N15 C69 O11 106.4(11) . . ?
N15 C69 H69 126.8 . . ?
O11 C69 H69 126.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N1 C3 -0.1(4) . . . . ?
C1 C5 N2 C6 17.2(5) . . . . ?
C2 C1 C5 C4 -0.4(4) . . . . ?
C2 C1 C5 N2 177.7(3) . . . . ?
C3 C4 C5 C1 -0.3(4) . . . . ?
C3 C4 C5 N2 -178.6(3) . . . . ?
C4 C3 N1 C2 -0.7(5) . . . . ?
C4 C5 N2 C6 -164.7(3) . . . . ?
C5 C1 C2 N1 0.7(5) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C7 C12 N4 C13 127.2(3) . . . . ?
C8 C7 C12 C11 -2.0(4) . . . . ?
C8 C7 C12 N4 174.8(2) . . . . ?
C8 C7 N3 C6 -17.0(4) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C7 2.6(4) . . . . ?
C10 C11 C12 N4 -174.1(3) . . . . ?
C11 C12 N4 C13 -55.9(4) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C12 C7 N3 C6 161.0(3) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C14 C19 N6 C20 173.0(2) . . . . ?
C15 C14 C19 C18 3.8(4) . . . . ?
C15 C14 C19 N6 -177.5(2) . . . . ?
C15 C14 N5 C13 74.1(3) . . . . ?
C15 C16 C17 C18 1.7(5) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C18 C19 C14 -2.8(4) . . . . ?
C17 C18 C19 N6 178.5(3) . . . . ?
C18 C19 N6 C20 -8.4(4) . . . . ?
C19 C14 C15 C16 -2.1(4) . . . . ?
C19 C14 N5 C13 -108.7(3) . . . . ?
C21 C22 C23 C24 1.5(5) . . . . ?
C21 C26 N8 C27 162.8(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
C22 C21 C26 N8 177.8(3) . . . . ?
C22 C21 N7 C20 -45.2(4) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?
C24 C25 C26 N8 -177.2(3) . . . . ?
C25 C26 N8 C27 -20.6(4) . . . . ?
C26 C21 C22 C23 -1.5(5) . . . . ?
C26 C21 N7 C20 135.9(3) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C28 C33 N10 C34 -146.9(3) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?
C29 C28 C33 N10 -179.0(3) . . . . ?
C29 C28 N9 C27 20.6(4) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C31 C32 C33 C28 0.3(5) . . . . ?
C31 C32 C33 N10 179.0(3) . . . . ?
C32 C33 N10 C34 34.5(4) . . . . ?
C33 C28 C29 C30 0.2(4) . . . . ?
C33 C28 N9 C27 -160.8(3) . . . . ?
C35 C36 C37 N12 -0.6(6) . . . . ?
C36 C35 C39 C38 0.3(4) . . . . ?
C36 C35 N11 C34 177.4(3) . . . . ?
C36 C37 N12 C38 1.3(6) . . . . ?
C39 C35 C36 C37 -0.3(4) . . . . ?
C39 C35 N11 C34 -4.6(5) . . . . ?
C39 C38 N12 C37 -1.3(6) . . . . ?
C41 C40 N13 C43 60.8(3) . . . . ?
C41 C40 N13 C46 -178.9(3) . . . . ?
C41 C40 N13 C49 -57.4(3) . . . . ?
C44 C43 N13 C40 62.4(3) . . . . ?
C44 C43 N13 C46 -54.9(4) . . . . ?
C44 C43 N13 C49 -176.5(3) . . . . ?
C47 C46 N13 C40 -179.8(3) . . . . ?
C47 C46 N13 C43 -59.9(4) . . . . ?
C47 C46 N13 C49 58.7(3) . . . . ?
C50 C49 N13 C40 -58.7(4) . . . . ?
C50 C49 N13 C43 -179.1(3) . . . . ?
C50 C49 N13 C46 59.6(4) . . . . ?
C53 C52 N14 C55 54.0(3) . . . . ?
C53 C52 N14 C58 173.1(3) . . . . ?
C53 C52 N14 C61 -66.7(3) . . . . ?
C56 C55 N14 C52 53.5(3) . . . . ?
C56 C55 N14 C58 -64.7(3) . . . . ?
C56 C55 N14 C61 174.2(2) . . . . ?
C59 C58 N14 C52 68.8(3) . . . . ?
C59 C58 N14 C55 -170.2(3) . . . . ?
C59 C58 N14 C61 -50.2(3) . . . . ?
C62 C61 N14 C52 -174.5(3) . . . . ?
C62 C61 N14 C55 63.1(3) . . . . ?
C62 C61 N14 C58 -56.6(4) . . . . ?
N1 C3 C4 C5 0.9(5) . . . . ?
N2 C6 N3 C7 -169.0(3) . . . . ?
N3 C6 N2 C5 -176.5(3) . . . . ?
N3 C7 C8 C9 178.7(3) . . . . ?
N3 C7 C12 C11 179.8(3) . . . . ?
N3 C7 C12 N4 -3.4(4) . . . . ?
N4 C13 N5 C14 175.8(2) . . . . ?
N5 C13 N4 C12 176.4(2) . . . . ?
N5 C14 C15 C16 175.1(3) . . . . ?
N5 C14 C19 C18 -173.4(2) . . . . ?
N5 C14 C19 N6 5.3(3) . . . . ?
N6 C20 N7 C21 175.1(2) . . . . ?
N7 C20 N6 C19 178.8(2) . . . . ?
N7 C21 C22 C23 179.6(3) . . . . ?
N7 C21 C26 C25 179.9(3) . . . . ?
N7 C21 C26 N8 -3.3(4) . . . . ?
N8 C27 N9 C28 -178.7(2) . . . . ?
N9 C27 N8 C26 175.8(2) . . . . ?
N9 C28 C29 C30 178.8(3) . . . . ?
N9 C28 C33 C32 -179.1(3) . . . . ?
N9 C28 C33 N10 2.3(4) . . . . ?
N10 C34 N11 C35 172.1(3) . . . . ?
N11 C34 N10 C33 -174.0(3) . . . . ?
N11 C35 C36 C37 178.0(3) . . . . ?
N11 C35 C39 C38 -177.7(3) . . . . ?
N12 C38 C39 C35 0.5(6) . . . . ?
N13 C40 C41 C42 -178.5(3) . . . . ?
N13 C43 C44 C45 -170.3(3) . . . . ?
N13 C46 C47 C48 177.4(3) . . . . ?
N13 C49 C50 C51 173.0(3) . . . . ?
N14 C52 C53 C54 -177.7(3) . . . . ?
N14 C55 C56 C57 179.3(2) . . . . ?
N14 C58 C59 C60 -170.8(3) . . . . ?
N14 C61 C62 C63 170.6(3) . . . . ?
O1 C6 N2 C5 4.6(5) . . . . ?
O1 C6 N3 C7 9.9(5) . . . . ?
O2 C13 N4 C12 -4.5(4) . . . . ?
O2 C13 N5 C14 -3.3(4) . . . . ?
O3 C20 N6 C19 -1.5(4) . . . . ?
O3 C20 N7 C21 -4.6(4) . . . . ?
O4 C27 N8 C26 -4.5(4) . . . . ?
O4 C27 N9 C28 1.6(4) . . . . ?
O5 C34 N10 C33 7.2(5) . . . . ?
O5 C34 N11 C35 -9.0(5) . . . . ?
C67 N15 C69 O11 -39(2) . . . . ?
C68 N15 C69 O11 137.2(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
