# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 2050949'
loop_
_audit_author_name
_audit_author_address
'jun-bo Chen'
;Soochow University
China
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H44 N3 O3 P), C H2 Cl2'
_chemical_formula_sum            'C87 H90 Cl2 N6 O6 P2'
_chemical_formula_weight         1448.48
_chemical_absolute_configuration .
_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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   17.3682(4)
_cell_length_b                   17.3682(4)
_cell_length_c                   26.4828(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7988.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.262
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.7491.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_unetI/netI     0.1530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81300
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                10165
_reflns_number_total             18003
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       0.0015(5)
_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   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         18003
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1883
_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. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C20(H20), C68(H68), C63(H63), C28(H28), C25(H25), C36(H36), C71(H71), C80(H80)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C67(H67a,H67b), C24(H24a,H24b), C66(H66a,H66b), C65(H65a,
 H65b), C23(H23a,H23b), C64(H64a,H64b), C22(H22a,H22b), C87(H87a,H87b)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N1(H1), N4(H4), C46(H46), C17(H17), C60(H60), C45(H45),
 C16(H16), C59(H59), C47(H47), C3(H3), C57(H57), C51(H51), C2(H2a), C4(H4a),
 C15(H15), C52(H52), C42(H42), C12(H12), C58(H58), C48(H48), C78(H78), C8(H8),
 C49(H49), C74(H74), C14(H14), C77(H77), C55(H55), C11(H11), C43(H43), C35(H35),
  C86(H86), C54(H54), C53(H53), C39(H39), C41(H41), C84(H84), C83(H83),
 C10(H10), C75(H75), C76(H76), C82(H82), C85(H85), C40(H40), C5(H5a), C34(H34),
 C31(H31), C33(H33), C9(H9), C6(H6), C32(H32)
3.d Idealised Me refined as rotating group:
 C72(H72a,H72b,H72c), C29(H29a,H29b,H29c), C79(H79a,H79b,H79c), C37(H37a,H37b,
 H37c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.18680(10) 0.82677(9) 0.55993(5) 0.0338(4) Uani 1 1 d . . . . .
P1 P 0.79212(10) 0.40882(10) 0.31281(6) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.5335(2) 0.5585(2) 0.51760(13) 0.0352(10) Uani 1 1 d . . . . .
O2 O 0.4837(2) 0.5871(2) 0.39669(14) 0.0355(10) Uani 1 1 d . . . . .
O6 O 0.0151(3) 1.1017(2) 0.72514(14) 0.0404(10) Uani 1 1 d . . . . .
O4 O 0.0619(3) 0.8954(3) 0.60876(15) 0.0487(12) Uani 1 1 d . . . . .
O1 O 0.6602(2) 0.4150(3) 0.37239(16) 0.0456(11) Uani 1 1 d . . . . .
Cl2 Cl 0.0570(3) 0.6277(3) 0.52696(14) 0.1708(19) Uani 1 1 d . . . . .
N3 N 0.6129(3) 0.6285(3) 0.46732(16) 0.0308(11) Uani 1 1 d . . . . .
O5 O -0.0583(3) 1.1337(3) 0.61032(18) 0.0537(13) Uani 1 1 d . . . . .
N2 N 0.5005(3) 0.4695(3) 0.43236(17) 0.0314(11) Uani 1 1 d . . . . .
H2 H 0.523895 0.444380 0.456813 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0843(3) 0.6747(3) 0.5765(2) 0.189(2) Uani 1 1 d . U . . .
N5 N -0.0585(3) 1.0177(3) 0.64989(17) 0.0366(12) Uani 1 1 d . . . . .
H5 H -0.035364 0.989809 0.673115 0.044 Uiso 1 1 calc R U . . .
N1 N 0.5491(3) 0.4367(3) 0.32979(16) 0.0327(11) Uani 1 1 d . . . . .
H1 H 0.527137 0.461893 0.304829 0.039 Uiso 1 1 calc R U . . .
N6 N 0.0954(3) 1.1448(3) 0.66390(16) 0.0321(11) Uani 1 1 d . . . . .
N4 N -0.0359(3) 0.9325(3) 0.55786(17) 0.0381(12) Uani 1 1 d . . . . .
H4 H -0.048651 0.950204 0.527879 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6240(4) 0.4499(4) 0.3393(2) 0.0343(14) Uani 1 1 d . . . . .
C46 C 0.3905(4) 0.7430(4) 0.4981(2) 0.0431(16) Uani 1 1 d . . . . .
H46 H 0.444164 0.743221 0.504851 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6230(4) 0.5724(4) 0.2902(2) 0.0349(14) Uani 1 1 d . . . . .
H17 H 0.571163 0.579829 0.300651 0.042 Uiso 1 1 calc R U . . .
C72 C 0.1885(4) 1.1000(4) 0.6003(2) 0.0436(16) Uani 1 1 d . . . . .
H72A H 0.232820 1.119773 0.619118 0.065 Uiso 1 1 calc R U . . .
H72B H 0.200354 1.099947 0.564079 0.065 Uiso 1 1 calc R U . . .
H72C H 0.177147 1.047328 0.611293 0.065 Uiso 1 1 calc R U . . .
C60 C 0.0785(4) 1.0212(3) 0.50400(19) 0.0327(13) Uani 1 1 d . . . . .
H60 H 0.031804 1.048216 0.510113 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3403(4) 0.7825(3) 0.5296(2) 0.0364(14) Uani 1 1 d . . . . .
H45 H 0.360139 0.809538 0.557946 0.044 Uiso 1 1 calc R U . . .
C70 C 0.0299(4) 1.1116(3) 0.6794(2) 0.0332(14) Uani 1 1 d . . . . .
C62 C 0.0384(3) 0.9252(4) 0.5690(2) 0.0336(13) Uani 1 1 d . . . . .
C16 C 0.6576(4) 0.6266(4) 0.2586(2) 0.0404(15) Uani 1 1 d . . . . .
H16 H 0.629717 0.670416 0.247315 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5027(3) 0.3826(3) 0.3589(2) 0.0334(14) Uani 1 1 d . . . . .
H20 H 0.538047 0.346841 0.377274 0.040 Uiso 1 1 calc R U . . .
C68 C -0.1228(3) 0.9825(4) 0.6232(2) 0.0368(14) Uani 1 1 d . . . . .
H68 H -0.144620 1.021219 0.599237 0.044 Uiso 1 1 calc R U . . .
C63 C -0.0969(4) 0.9124(4) 0.5930(2) 0.0396(15) Uani 1 1 d . . . . .
H63 H -0.076021 0.873472 0.617197 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5552(3) 0.5785(3) 0.4754(2) 0.0298(13) Uani 1 1 d . . . . .
C28 C 0.6447(4) 0.6458(4) 0.4162(2) 0.0385(15) Uani 1 1 d . . . . .
H28 H 0.611155 0.618299 0.391399 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7406(3) 0.4971(3) 0.2927(2) 0.0336(14) Uani 1 1 d . . . . .
C73 C 0.1300(4) 1.2346(4) 0.59553(19) 0.0360(15) Uani 1 1 d . . . . .
C25 C 0.4530(3) 0.4250(3) 0.3976(2) 0.0302(13) Uani 1 1 d . . . . .
H25 H 0.418917 0.461679 0.378910 0.036 Uiso 1 1 calc R U . . .
C59 C 0.1298(4) 1.0489(4) 0.4690(2) 0.0360(14) Uani 1 1 d . . . . .
H59 H 0.119315 1.095616 0.451679 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5112(3) 0.5460(3) 0.4298(2) 0.0314(13) Uani 1 1 d . . . . .
C18 C 0.6630(3) 0.5078(3) 0.3066(2) 0.0342(14) Uani 1 1 d . . . . .
C21 C 0.4519(4) 0.3350(3) 0.3232(2) 0.0367(14) Uani 1 1 d . . . . .
H21A H 0.419002 0.370117 0.303148 0.044 Uiso 1 1 calc R U . . .
H21B H 0.484947 0.305900 0.299534 0.044 Uiso 1 1 calc R U . . .
C56 C 0.1638(4) 0.9143(3) 0.52278(19) 0.0326(14) Uani 1 1 d . . . . .
C7 C 0.8342(4) 0.4385(4) 0.3731(2) 0.0363(15) Uani 1 1 d . . . . .
C69 C -0.0320(4) 1.0880(4) 0.6421(2) 0.0360(14) Uani 1 1 d . . . . .
C47 C 0.3622(4) 0.7035(4) 0.4569(2) 0.0470(17) Uani 1 1 d . . . . .
H47 H 0.396347 0.676342 0.435193 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6372(4) 0.7301(4) 0.4049(2) 0.0416(16) Uani 1 1 d . . . . .
C61 C 0.0944(4) 0.9535(3) 0.53072(19) 0.0323(14) Uani 1 1 d . . . . .
C67 C -0.1863(4) 0.9594(4) 0.6608(2) 0.0461(17) Uani 1 1 d . . . . .
H67A H -0.164235 0.924571 0.686646 0.055 Uiso 1 1 calc R U . . .
H67B H -0.205334 1.006076 0.678296 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0068(4) 0.4242(4) 0.2426(3) 0.0523(18) Uani 1 1 d . . . . .
H3 H 1.059191 0.433229 0.251100 0.063 Uiso 1 1 calc R U . . .
C57 C 0.2143(4) 0.9431(4) 0.48580(19) 0.0346(14) Uani 1 1 d . . . . .
H57 H 0.261197 0.917073 0.478932 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7255(4) 0.6125(4) 0.4101(3) 0.0493(18) Uani 1 1 d . . . . .
H29A H 0.760679 0.638064 0.433696 0.074 Uiso 1 1 calc R U . . .
H29B H 0.743330 0.620844 0.375433 0.074 Uiso 1 1 calc R U . . .
H29C H 0.724416 0.557136 0.417291 0.074 Uiso 1 1 calc R U . . .
C51 C 0.2364(4) 0.8345(4) 0.6592(2) 0.0376(15) Uani 1 1 d . . . . .
H51 H 0.202144 0.792504 0.664193 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4021(4) 0.3692(4) 0.4265(2) 0.0391(15) Uani 1 1 d . . . . .
H24A H 0.434698 0.334084 0.446707 0.047 Uiso 1 1 calc R U . . .
H24B H 0.368658 0.398276 0.449984 0.047 Uiso 1 1 calc R U . . .
C2 C 0.9506(4) 0.4250(4) 0.2805(3) 0.0456(17) Uani 1 1 d . . . . .
H2A H 0.965104 0.434232 0.314586 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9873(5) 0.4105(5) 0.1937(3) 0.063(2) Uani 1 1 d . . . . .
H4A H 1.025899 0.409781 0.168290 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7327(4) 0.6155(4) 0.2443(2) 0.0435(16) Uani 1 1 d . . . . .
H15 H 0.756730 0.651566 0.222459 0.052 Uiso 1 1 calc R U . . .
C52 C 0.2801(4) 0.8624(4) 0.6999(2) 0.0450(17) Uani 1 1 d . . . . .
H52 H 0.275194 0.839463 0.732296 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5276(4) 0.7446(4) 0.6155(2) 0.0407(16) Uani 1 1 d . . . . .
H42 H 0.502952 0.727589 0.645528 0.049 Uiso 1 1 calc R U . . .
C44 C 0.2620(4) 0.7832(3) 0.52046(19) 0.0329(14) Uani 1 1 d . . . . .
C36 C 0.6548(3) 0.6625(3) 0.5114(2) 0.0339(14) Uani 1 1 d . . . . .
H36 H 0.695968 0.695638 0.496410 0.041 Uiso 1 1 calc R U . . .
C1 C 0.8743(4) 0.4126(4) 0.2687(2) 0.0411(16) Uani 1 1 d . . . . .
C38 C 0.6055(3) 0.7163(4) 0.5423(2) 0.0338(14) Uani 1 1 d . . . . .
C71 C 0.1191(4) 1.1508(4) 0.60997(19) 0.0352(14) Uani 1 1 d . . . . .
H71 H 0.075774 1.130301 0.589099 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8232(4) 0.3917(4) 0.4158(2) 0.0438(16) Uani 1 1 d . . . . .
H12 H 0.794350 0.345455 0.413167 0.053 Uiso 1 1 calc R U . . .
C58 C 0.1957(4) 1.0096(4) 0.4593(2) 0.0393(15) Uani 1 1 d . . . . .
H58 H 0.229668 1.027804 0.433860 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2842(4) 0.7036(4) 0.4474(2) 0.0539(19) Uani 1 1 d . . . . .
H48 H 0.264496 0.676909 0.418872 0.065 Uiso 1 1 calc R U . . .
C79 C 0.1876(4) 1.1031(4) 0.7304(2) 0.0463(17) Uani 1 1 d . . . . .
H79A H 0.150000 1.079964 0.753456 0.069 Uiso 1 1 calc R U . . .
H79B H 0.232266 1.121085 0.749780 0.069 Uiso 1 1 calc R U . . .
H79C H 0.204324 1.064589 0.705699 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1512(4) 1.1704(4) 0.7033(2) 0.0360(15) Uani 1 1 d . . . . .
H80 H 0.193828 1.197051 0.684870 0.043 Uiso 1 1 calc R U . . .
C78 C 0.0662(4) 1.2795(4) 0.5844(2) 0.0408(16) Uani 1 1 d . . . . .
H78 H 0.016334 1.257119 0.583716 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8761(4) 0.5051(4) 0.3795(2) 0.0467(17) Uani 1 1 d . . . . .
H8 H 0.883764 0.538263 0.351396 0.056 Uiso 1 1 calc R U . . .
C49 C 0.2356(4) 0.7419(4) 0.4786(2) 0.0476(18) Uani 1 1 d . . . . .
H49 H 0.181927 0.740498 0.471858 0.057 Uiso 1 1 calc R U . . .
C74 C 0.2022(4) 1.2692(4) 0.5942(2) 0.0440(17) Uani 1 1 d . . . . .
H74 H 0.246725 1.238801 0.600377 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2431(4) 0.8679(3) 0.6117(2) 0.0349(15) Uani 1 1 d . . . . .
C14 C 0.7736(4) 0.5526(4) 0.2611(2) 0.0410(15) Uani 1 1 d . . . . .
H14 H 0.825786 0.546831 0.251028 0.049 Uiso 1 1 calc R U . . .
C77 C 0.0757(5) 1.3578(5) 0.5741(2) 0.054(2) Uani 1 1 d . . . . .
H77 H 0.031865 1.388383 0.566559 0.065 Uiso 1 1 calc R U . . .
C66 C -0.2525(4) 0.9199(5) 0.6353(3) 0.055(2) Uani 1 1 d . . . . .
H66A H -0.279627 0.957174 0.613298 0.066 Uiso 1 1 calc R U . . .
H66B H -0.289434 0.901680 0.661174 0.066 Uiso 1 1 calc R U . . .
C81 C 0.1144(3) 1.2312(4) 0.7374(2) 0.0340(14) Uani 1 1 d . . . . .
C55 C 0.2930(4) 0.9301(4) 0.6057(2) 0.0432(17) Uani 1 1 d . . . . .
H55 H 0.297430 0.954263 0.573660 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8543(4) 0.4131(4) 0.4616(3) 0.0516(19) Uani 1 1 d . . . . .
H11 H 0.846166 0.381119 0.490252 0.062 Uiso 1 1 calc R U . . .
C65 C -0.2256(4) 0.8525(5) 0.6041(3) 0.061(2) Uani 1 1 d . . . . .
H65A H -0.270201 0.829699 0.586246 0.073 Uiso 1 1 calc R U . . .
H65B H -0.203779 0.812678 0.626664 0.073 Uiso 1 1 calc R U . . .
C37 C 0.6971(4) 0.6016(4) 0.5421(2) 0.0444(17) Uani 1 1 d . . . . .
H37A H 0.728227 0.626672 0.568169 0.067 Uiso 1 1 calc R U . . .
H37B H 0.730739 0.571709 0.519697 0.067 Uiso 1 1 calc R U . . .
H37C H 0.659634 0.567130 0.558012 0.067 Uiso 1 1 calc R U . . .
C43 C 0.5694(4) 0.6930(4) 0.5872(2) 0.0378(15) Uani 1 1 d . . . . .
H43 H 0.573951 0.641093 0.598198 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5632(5) 0.7606(4) 0.3981(2) 0.0519(19) Uani 1 1 d . . . . .
H35 H 0.519874 0.727264 0.398858 0.062 Uiso 1 1 calc R U . . .
C86 C 0.1323(4) 1.2349(4) 0.7888(2) 0.0380(15) Uani 1 1 d . . . . .
H86 H 0.166115 1.197863 0.803197 0.046 Uiso 1 1 calc R U . . .
C54 C 0.3367(4) 0.9574(4) 0.6464(2) 0.0461(17) Uani 1 1 d . . . . .
H54 H 0.370953 0.999481 0.641831 0.055 Uiso 1 1 calc R U . . .
C53 C 0.3299(4) 0.9230(4) 0.6929(2) 0.0489(18) Uani 1 1 d . . . . .
H53 H 0.359896 0.941252 0.720450 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5983(4) 0.7931(4) 0.5277(2) 0.0418(16) Uani 1 1 d . . . . .
H39 H 0.622356 0.810627 0.497562 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3525(4) 0.3224(4) 0.3910(2) 0.0439(16) Uani 1 1 d . . . . .
H23A H 0.316316 0.357032 0.373150 0.053 Uiso 1 1 calc R U . . .
H23B H 0.321691 0.285043 0.410773 0.053 Uiso 1 1 calc R U . . .
C64 C -0.1652(4) 0.8763(5) 0.5657(3) 0.057(2) Uani 1 1 d . . . . .
H64A H -0.187482 0.913874 0.541658 0.068 Uiso 1 1 calc R U . . .
H64B H -0.147881 0.830722 0.546303 0.068 Uiso 1 1 calc R U . . .
C41 C 0.5207(4) 0.8204(4) 0.6010(2) 0.0470(17) Uani 1 1 d . . . . .
H41 H 0.492022 0.855573 0.620989 0.056 Uiso 1 1 calc R U . . .
C84 C 0.0501(4) 1.3450(4) 0.7985(2) 0.0411(16) Uani 1 1 d . . . . .
H84 H 0.027090 1.382815 0.819511 0.049 Uiso 1 1 calc R U . . .
C83 C 0.0328(4) 1.3428(4) 0.7482(2) 0.0482(17) Uani 1 1 d . . . . .
H83 H -0.001744 1.379404 0.734050 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8962(4) 0.4787(5) 0.4670(3) 0.0546(19) Uani 1 1 d . . . . .
H10 H 0.917430 0.492472 0.498800 0.066 Uiso 1 1 calc R U . . .
C75 C 0.2108(5) 1.3469(5) 0.5843(3) 0.059(2) Uani 1 1 d . . . . .
H75 H 0.260638 1.369344 0.584135 0.071 Uiso 1 1 calc R U . . .
C22 C 0.4010(4) 0.2790(4) 0.3523(2) 0.0431(16) Uani 1 1 d . . . . .
H22A H 0.433617 0.240565 0.369797 0.052 Uiso 1 1 calc R U . . .
H22B H 0.366891 0.251298 0.328558 0.052 Uiso 1 1 calc R U . . .
C76 C 0.1475(5) 1.3915(5) 0.5746(2) 0.058(2) Uani 1 1 d . . . . .
H76 H 0.153013 1.445040 0.568290 0.070 Uiso 1 1 calc R U . . .
C82 C 0.0659(4) 1.2869(4) 0.7180(2) 0.0444(17) Uani 1 1 d . . . . .
H82 H 0.054920 1.286791 0.682863 0.053 Uiso 1 1 calc R U . . .
C85 C 0.1010(4) 1.2924(4) 0.8190(2) 0.0424(16) Uani 1 1 d . . . . .
H85 H 0.114623 1.295574 0.853667 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5557(4) 0.8446(4) 0.5574(3) 0.0509(18) Uani 1 1 d . . . . .
H40 H 0.551070 0.896810 0.547265 0.061 Uiso 1 1 calc R U . . .
C5 C 0.9118(5) 0.3979(6) 0.1810(3) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.897830 0.389452 0.146758 0.091 Uiso 1 1 calc R U . . .
C34 C 0.5524(6) 0.8385(5) 0.3904(3) 0.067(2) Uani 1 1 d . . . . .
H34 H 0.502059 0.859081 0.386389 0.080 Uiso 1 1 calc R U . . .
C31 C 0.6995(5) 0.7799(5) 0.4015(3) 0.059(2) Uani 1 1 d . . . . .
H31 H 0.750371 0.760330 0.404572 0.070 Uiso 1 1 calc R U . . .
C33 C 0.6162(8) 0.8859(5) 0.3885(3) 0.084(3) Uani 1 1 d . . . . .
H33 H 0.608846 0.939524 0.383496 0.101 Uiso 1 1 calc R U . . .
C9 C 0.9071(4) 0.5248(5) 0.4253(3) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.936510 0.570711 0.428333 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8556(4) 0.3974(5) 0.2187(3) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.803706 0.386487 0.210050 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6877(7) 0.8591(5) 0.3936(3) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.730379 0.893203 0.391825 0.091 Uiso 1 1 calc R U . . .
C87 C 0.0001(7) 0.7016(7) 0.5568(5) 0.110(4) Uani 1 1 d . . . . .
H87A H 0.029408 0.721916 0.586027 0.132 Uiso 1 1 calc R U . . .
H87B H -0.006678 0.744416 0.532587 0.132 Uiso 1 1 calc R 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
P2 C56 1.855(6) . ?
P2 C44 1.836(6) . ?
P2 C50 1.829(6) . ?
P1 C13 1.853(6) . ?
P1 C7 1.829(6) . ?
P1 C1 1.845(6) . ?
O3 C27 1.231(6) . ?
O2 C26 1.228(7) . ?
O6 C70 1.250(6) . ?
O4 C62 1.243(7) . ?
O1 C19 1.237(7) . ?
Cl2 C87 1.802(13) . ?
N3 C27 1.343(7) . ?
N3 C28 1.492(7) . ?
N3 C36 1.496(7) . ?
O5 C69 1.243(7) . ?
N2 H2 0.8800 . ?
N2 C25 1.458(7) . ?
N2 C26 1.343(7) . ?
Cl1 C87 1.625(12) . ?
N5 H5 0.8800 . ?
N5 C68 1.457(8) . ?
N5 C69 1.322(8) . ?
N1 H1 0.8800 . ?
N1 C19 1.343(8) . ?
N1 C20 1.458(7) . ?
N6 C70 1.340(7) . ?
N6 C71 1.490(7) . ?
N6 C80 1.490(7) . ?
N4 H4 0.8800 . ?
N4 C62 1.329(7) . ?
N4 C63 1.452(7) . ?
C19 C18 1.491(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.388(9) . ?
C46 C47 1.379(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.395(8) . ?
C17 C18 1.390(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C71 1.516(9) . ?
C60 H60 0.9500 . ?
C60 C59 1.373(8) . ?
C60 C61 1.400(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(8) . ?
C70 C69 1.516(8) . ?
C62 C61 1.488(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.372(9) . ?
C20 H20 1.0000 . ?
C20 C25 1.529(8) . ?
C20 C21 1.534(8) . ?
C68 H68 1.0000 . ?
C68 C63 1.525(9) . ?
C68 C67 1.539(8) . ?
C63 H63 1.0000 . ?
C63 C64 1.523(9) . ?
C27 C26 1.536(8) . ?
C28 H28 1.0000 . ?
C28 C30 1.501(9) . ?
C28 C29 1.527(9) . ?
C13 C18 1.410(8) . ?
C13 C14 1.400(8) . ?
C73 C71 1.516(9) . ?
C73 C78 1.387(9) . ?
C73 C74 1.391(9) . ?
C25 H25 1.0000 . ?
C25 C24 1.520(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.357(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(9) . ?
C56 C61 1.401(8) . ?
C56 C57 1.406(8) . ?
C7 C12 1.406(9) . ?
C7 C8 1.378(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(10) . ?
C30 C35 1.402(10) . ?
C30 C31 1.388(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.500(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.402(9) . ?
C3 C4 1.359(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.404(9) . ?
C51 C50 1.392(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.512(9) . ?
C2 H2A 0.9500 . ?
C2 C1 1.377(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.370(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(9) . ?
C42 C41 1.377(9) . ?
C44 C49 1.397(8) . ?
C36 H36 1.0000 . ?
C36 C38 1.509(8) . ?
C36 C37 1.524(8) . ?
C1 C6 1.389(9) . ?
C38 C43 1.404(8) . ?
C38 C39 1.396(9) . ?
C71 H71 1.0000 . ?
C12 H12 0.9500 . ?
C12 C11 1.378(10) . ?
C58 H58 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.356(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.513(9) . ?
C80 H80 1.0000 . ?
C80 C81 1.528(8) . ?
C78 H78 0.9500 . ?
C78 C77 1.397(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(9) . ?
C49 H49 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.382(10) . ?
C50 C55 1.394(9) . ?
C14 H14 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.377(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.508(11) . ?
C81 C86 1.398(8) . ?
C81 C82 1.383(9) . ?
C55 H55 0.9500 . ?
C55 C54 1.401(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.360(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.519(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 H43 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.381(10) . ?
C86 H86 0.9500 . ?
C86 C85 1.390(9) . ?
C54 H54 0.9500 . ?
C54 C53 1.374(9) . ?
C53 H53 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.402(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.525(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C40 1.370(10) . ?
C84 H84 0.9500 . ?
C84 C83 1.367(9) . ?
C84 C85 1.382(9) . ?
C83 H83 0.9500 . ?
C83 C82 1.383(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.369(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C76 H76 0.9500 . ?
C82 H82 0.9500 . ?
C85 H85 0.9500 . ?
C40 H40 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C6 1.397(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.381(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.407(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.333(14) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C32 H32 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 P2 C56 100.9(3) . . ?
C50 P2 C56 101.1(3) . . ?
C50 P2 C44 102.0(3) . . ?
C7 P1 C13 102.2(3) . . ?
C7 P1 C1 103.4(3) . . ?
C1 P1 C13 99.3(3) . . ?
C27 N3 C28 123.4(5) . . ?
C27 N3 C36 119.6(4) . . ?
C28 N3 C36 116.6(5) . . ?
C25 N2 H2 117.6 . . ?
C26 N2 H2 117.6 . . ?
C26 N2 C25 124.8(5) . . ?
C68 N5 H5 117.3 . . ?
C69 N5 H5 117.3 . . ?
C69 N5 C68 125.5(5) . . ?
C19 N1 H1 118.5 . . ?
C19 N1 C20 123.0(5) . . ?
C20 N1 H1 118.5 . . ?
C70 N6 C71 123.9(5) . . ?
C70 N6 C80 117.8(4) . . ?
C71 N6 C80 118.0(5) . . ?
C62 N4 H4 118.5 . . ?
C62 N4 C63 122.9(5) . . ?
C63 N4 H4 118.5 . . ?
O1 C19 N1 122.8(6) . . ?
O1 C19 C18 120.7(5) . . ?
N1 C19 C18 116.4(5) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 119.9(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C16 121.1(6) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.4(6) . . ?
C61 C60 H60 119.8 . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 121.1(6) . . ?
C44 C45 H45 119.5 . . ?
O6 C70 N6 122.0(5) . . ?
O6 C70 C69 116.6(5) . . ?
N6 C70 C69 121.3(5) . . ?
O4 C62 N4 123.1(5) . . ?
O4 C62 C61 120.0(5) . . ?
N4 C62 C61 116.9(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16 120.7 . . ?
N1 C20 H20 108.6 . . ?
N1 C20 C25 110.8(5) . . ?
N1 C20 C21 109.9(4) . . ?
C25 C20 H20 108.6 . . ?
C25 C20 C21 110.3(5) . . ?
C21 C20 H20 108.6 . . ?
N5 C68 H68 108.4 . . ?
N5 C68 C63 111.3(5) . . ?
N5 C68 C67 110.2(5) . . ?
C63 C68 H68 108.4 . . ?
C63 C68 C67 110.1(5) . . ?
C67 C68 H68 108.4 . . ?
N4 C63 C68 111.1(5) . . ?
N4 C63 H63 108.0 . . ?
N4 C63 C64 111.3(5) . . ?
C68 C63 H63 108.0 . . ?
C64 C63 C68 110.3(6) . . ?
C64 C63 H63 108.0 . . ?
O3 C27 N3 123.8(5) . . ?
O3 C27 C26 117.2(5) . . ?
N3 C27 C26 119.0(5) . . ?
N3 C28 H28 106.5 . . ?
N3 C28 C30 110.2(5) . . ?
N3 C28 C29 111.1(5) . . ?
C30 C28 H28 106.5 . . ?
C30 C28 C29 115.4(6) . . ?
C29 C28 H28 106.5 . . ?
C18 C13 P1 119.8(4) . . ?
C14 C13 P1 123.0(5) . . ?
C14 C13 C18 117.2(5) . . ?
C78 C73 C71 119.6(6) . . ?
C78 C73 C74 118.1(6) . . ?
C74 C73 C71 122.3(6) . . ?
N2 C25 C20 111.1(5) . . ?
N2 C25 H25 108.1 . . ?
N2 C25 C24 110.4(4) . . ?
C20 C25 H25 108.1 . . ?
C24 C25 C20 111.0(5) . . ?
C24 C25 H25 108.1 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0(6) . . ?
C58 C59 H59 120.0 . . ?
O2 C26 N2 123.9(5) . . ?
O2 C26 C27 122.7(5) . . ?
N2 C26 C27 113.2(5) . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 C13 120.2(5) . . ?
C13 C18 C19 119.8(5) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.5(5) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C61 C56 P2 120.3(4) . . ?
C61 C56 C57 117.9(5) . . ?
C57 C56 P2 121.8(5) . . ?
C12 C7 P1 119.1(5) . . ?
C8 C7 P1 123.7(5) . . ?
C8 C7 C12 117.2(6) . . ?
O5 C69 N5 124.5(6) . . ?
O5 C69 C70 122.0(6) . . ?
N5 C69 C70 113.3(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.5(6) . . ?
C48 C47 H47 120.2 . . ?
C35 C30 C28 118.3(6) . . ?
C31 C30 C28 123.6(7) . . ?
C31 C30 C35 118.1(7) . . ?
C60 C61 C62 119.5(5) . . ?
C60 C61 C56 120.2(5) . . ?
C56 C61 C62 120.3(5) . . ?
C68 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C66 C67 C68 112.1(6) . . ?
C66 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.7(7) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(6) . . ?
C58 C57 H57 119.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.3(6) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C25 111.2(5) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 H2A 119.8 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.0(7) . . ?
C5 C4 H4A 120.0 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 120.9(6) . . ?
C14 C15 H15 119.5 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52 119.9 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.1(6) . . ?
C41 C42 H42 119.4 . . ?
C45 C44 P2 127.1(4) . . ?
C45 C44 C49 117.2(6) . . ?
C49 C44 P2 115.5(5) . . ?
N3 C36 H36 105.4 . . ?
N3 C36 C38 113.0(5) . . ?
N3 C36 C37 112.1(5) . . ?
C38 C36 H36 105.4 . . ?
C38 C36 C37 114.5(5) . . ?
C37 C36 H36 105.4 . . ?
C2 C1 P1 127.3(5) . . ?
C2 C1 C6 118.1(6) . . ?
C6 C1 P1 114.5(5) . . ?
C43 C38 C36 122.4(5) . . ?
C39 C38 C36 119.4(5) . . ?
C39 C38 C43 118.1(6) . . ?
N6 C71 C72 109.9(5) . . ?
N6 C71 C73 110.1(5) . . ?
N6 C71 H71 107.3 . . ?
C72 C71 C73 114.6(5) . . ?
C72 C71 H71 107.3 . . ?
C73 C71 H71 107.3 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C59 C58 C57 121.2(6) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 119.9 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
N6 C80 C79 111.9(5) . . ?
N6 C80 H80 106.2 . . ?
N6 C80 C81 110.4(5) . . ?
C79 C80 H80 106.2 . . ?
C79 C80 C81 115.3(5) . . ?
C81 C80 H80 106.2 . . ?
C73 C78 H78 120.2 . . ?
C73 C78 C77 119.6(7) . . ?
C77 C78 H78 120.2 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.1 . . ?
C44 C49 H49 118.9 . . ?
C48 C49 C44 122.1(7) . . ?
C48 C49 H49 118.9 . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.5(7) . . ?
C75 C74 H74 119.2 . . ?
C51 C50 P2 118.0(5) . . ?
C51 C50 C55 118.6(6) . . ?
C55 C50 P2 123.4(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(6) . . ?
C15 C14 H14 119.1 . . ?
C78 C77 H77 119.4 . . ?
C76 C77 C78 121.3(7) . . ?
C76 C77 H77 119.4 . . ?
C67 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C67 C66 C65 111.4(6) . . ?
H66A C66 H66B 108.0 . . ?
C65 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C86 C81 C80 121.0(5) . . ?
C82 C81 C80 121.2(5) . . ?
C82 C81 C86 117.7(6) . . ?
C50 C55 H55 119.6 . . ?
C50 C55 C54 120.8(6) . . ?
C54 C55 H55 119.6 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.8(7) . . ?
C10 C11 H11 119.1 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
C66 C65 C64 111.7(6) . . ?
H65A C65 H65B 107.9 . . ?
C64 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C43 C38 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(8) . . ?
C34 C35 H35 119.5 . . ?
C81 C86 H86 119.8 . . ?
C85 C86 C81 120.4(6) . . ?
C85 C86 H86 119.8 . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.8(7) . . ?
C53 C54 H54 120.1 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(6) . . ?
C54 C53 H53 119.8 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C24 C23 C22 111.6(5) . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
C65 C64 C63 109.4(6) . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.3(6) . . ?
C40 C41 H41 120.3 . . ?
C83 C84 H84 119.8 . . ?
C83 C84 C85 120.4(6) . . ?
C85 C84 H84 119.8 . . ?
C84 C83 H83 120.3 . . ?
C84 C83 C82 119.4(7) . . ?
C82 C83 H83 120.3 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.5(7) . . ?
C9 C10 H10 120.7 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.1(8) . . ?
C76 C75 H75 119.9 . . ?
C21 C22 C23 110.2(5) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C77 C76 H76 120.4 . . ?
C75 C76 C77 119.2(8) . . ?
C75 C76 H76 120.4 . . ?
C81 C82 H82 119.0 . . ?
C83 C82 C81 122.1(6) . . ?
C83 C82 H82 119.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 C86 120.0(6) . . ?
C84 C85 H85 120.0 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C4 C5 H5A 120.2 . . ?
C4 C5 C6 119.6(8) . . ?
C6 C5 H5A 120.2 . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.6(9) . . ?
C33 C34 H34 120.7 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(8) . . ?
C32 C31 H31 119.8 . . ?
C34 C33 H33 118.8 . . ?
C32 C33 C34 122.4(8) . . ?
C32 C33 H33 118.8 . . ?
C8 C9 C10 120.7(8) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C1 C6 C5 121.2(7) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
Cl2 C87 H87A 108.4 . . ?
Cl2 C87 H87B 108.4 . . ?
Cl1 C87 Cl2 115.5(7) . . ?
Cl1 C87 H87A 108.4 . . ?
Cl1 C87 H87B 108.4 . . ?
H87A C87 H87B 107.5 . . ?

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
P2 C56 C61 C60 177.6(4) . . . . ?
P2 C56 C61 C62 -0.1(7) . . . . ?
P2 C56 C57 C58 -179.0(4) . . . . ?
P2 C44 C49 C48 -177.0(6) . . . . ?
P2 C50 C55 C54 -177.7(5) . . . . ?
P1 C13 C18 C19 2.8(7) . . . . ?
P1 C13 C18 C17 -177.7(4) . . . . ?
P1 C13 C14 C15 176.1(5) . . . . ?
P1 C7 C12 C11 -179.9(5) . . . . ?
P1 C7 C8 C9 -179.5(5) . . . . ?
P1 C1 C6 C5 -179.7(7) . . . . ?
O3 C27 C26 O2 126.8(6) . . . . ?
O3 C27 C26 N2 -48.0(7) . . . . ?
O6 C70 C69 O5 124.7(6) . . . . ?
O6 C70 C69 N5 -50.1(7) . . . . ?
O4 C62 C61 C60 -142.4(6) . . . . ?
O4 C62 C61 C56 35.2(8) . . . . ?
O1 C19 C18 C17 -145.9(6) . . . . ?
O1 C19 C18 C13 33.6(8) . . . . ?
N3 C27 C26 O2 -51.1(8) . . . . ?
N3 C27 C26 N2 134.1(5) . . . . ?
N3 C28 C30 C35 -67.9(7) . . . . ?
N3 C28 C30 C31 111.1(7) . . . . ?
N3 C36 C38 C43 98.9(6) . . . . ?
N3 C36 C38 C39 -84.7(7) . . . . ?
N2 C25 C24 C23 -179.9(5) . . . . ?
N5 C68 C63 N4 -56.4(6) . . . . ?
N5 C68 C63 C64 179.7(5) . . . . ?
N5 C68 C67 C66 -177.7(6) . . . . ?
N1 C19 C18 C17 36.1(8) . . . . ?
N1 C19 C18 C13 -144.4(6) . . . . ?
N1 C20 C25 N2 -59.1(6) . . . . ?
N1 C20 C25 C24 177.6(5) . . . . ?
N1 C20 C21 C22 -178.7(5) . . . . ?
N6 C70 C69 O5 -52.2(9) . . . . ?
N6 C70 C69 N5 133.1(6) . . . . ?
N6 C80 C81 C86 145.2(6) . . . . ?
N6 C80 C81 C82 -38.5(8) . . . . ?
N4 C62 C61 C60 38.7(8) . . . . ?
N4 C62 C61 C56 -143.6(6) . . . . ?
N4 C63 C64 C65 177.1(6) . . . . ?
C19 N1 C20 C25 100.6(6) . . . . ?
C19 N1 C20 C21 -137.3(6) . . . . ?
C46 C45 C44 P2 175.8(5) . . . . ?
C46 C45 C44 C49 0.7(9) . . . . ?
C46 C47 C48 C49 -0.6(11) . . . . ?
C17 C16 C15 C14 -0.8(9) . . . . ?
C60 C59 C58 C57 -3.1(9) . . . . ?
C45 C46 C47 C48 0.0(10) . . . . ?
C45 C44 C49 C48 -1.2(10) . . . . ?
C70 N6 C71 C72 -111.5(6) . . . . ?
C70 N6 C71 C73 121.2(6) . . . . ?
C70 N6 C80 C79 68.8(7) . . . . ?
C70 N6 C80 C81 -61.1(7) . . . . ?
C62 N4 C63 C68 93.6(7) . . . . ?
C62 N4 C63 C64 -143.0(6) . . . . ?
C16 C17 C18 C19 -178.6(5) . . . . ?
C16 C17 C18 C13 1.9(9) . . . . ?
C16 C15 C14 C13 1.0(9) . . . . ?
C20 N1 C19 O1 2.8(9) . . . . ?
C20 N1 C19 C18 -179.2(5) . . . . ?
C20 C25 C24 C23 -56.2(7) . . . . ?
C20 C21 C22 C23 56.1(7) . . . . ?
C68 N5 C69 O5 -0.8(10) . . . . ?
C68 N5 C69 C70 173.9(5) . . . . ?
C68 C63 C64 C65 -59.1(7) . . . . ?
C68 C67 C66 C65 53.6(7) . . . . ?
C63 N4 C62 O4 5.6(10) . . . . ?
C63 N4 C62 C61 -175.6(5) . . . . ?
C63 C68 C67 C66 -54.5(7) . . . . ?
C27 N3 C28 C30 121.4(6) . . . . ?
C27 N3 C28 C29 -109.4(6) . . . . ?
C27 N3 C36 C38 -67.7(7) . . . . ?
C27 N3 C36 C37 63.5(7) . . . . ?
C28 N3 C27 O3 172.9(6) . . . . ?
C28 N3 C27 C26 -9.4(8) . . . . ?
C28 N3 C36 C38 119.3(5) . . . . ?
C28 N3 C36 C37 -109.5(6) . . . . ?
C28 C30 C35 C34 176.4(6) . . . . ?
C28 C30 C31 C32 -176.4(6) . . . . ?
C13 P1 C7 C12 129.3(5) . . . . ?
C13 P1 C7 C8 -50.2(6) . . . . ?
C13 P1 C1 C2 112.6(6) . . . . ?
C13 P1 C1 C6 -70.7(6) . . . . ?
C73 C78 C77 C76 0.2(9) . . . . ?
C73 C74 C75 C76 -1.0(9) . . . . ?
C25 N2 C26 O2 -2.3(9) . . . . ?
C25 N2 C26 C27 172.4(5) . . . . ?
C25 C20 C21 C22 -56.2(7) . . . . ?
C25 C24 C23 C22 56.5(7) . . . . ?
C59 C60 C61 C62 179.1(5) . . . . ?
C59 C60 C61 C56 1.4(8) . . . . ?
C26 N2 C25 C20 102.1(6) . . . . ?
C26 N2 C25 C24 -134.3(6) . . . . ?
C18 C17 C16 C15 -0.6(9) . . . . ?
C18 C13 C14 C15 0.2(9) . . . . ?
C21 C20 C25 N2 179.0(5) . . . . ?
C21 C20 C25 C24 55.7(6) . . . . ?
C56 P2 C44 C45 104.6(6) . . . . ?
C56 P2 C44 C49 -80.2(5) . . . . ?
C56 P2 C50 C51 145.5(5) . . . . ?
C56 P2 C50 C55 -35.5(6) . . . . ?
C56 C57 C58 C59 1.4(9) . . . . ?
C7 P1 C13 C18 -90.8(5) . . . . ?
C7 P1 C13 C14 93.4(5) . . . . ?
C7 P1 C1 C2 7.6(7) . . . . ?
C7 P1 C1 C6 -175.7(6) . . . . ?
C7 C12 C11 C10 -0.3(10) . . . . ?
C7 C8 C9 C10 -1.1(11) . . . . ?
C69 N5 C68 C63 116.8(6) . . . . ?
C69 N5 C68 C67 -120.7(6) . . . . ?
C47 C46 C45 C44 -0.1(10) . . . . ?
C47 C48 C49 C44 1.2(11) . . . . ?
C30 C35 C34 C33 1.1(11) . . . . ?
C30 C31 C32 C33 -1.0(12) . . . . ?
C61 C60 C59 C58 1.6(8) . . . . ?
C61 C56 C57 C58 1.6(8) . . . . ?
C67 C68 C63 N4 -178.9(5) . . . . ?
C67 C68 C63 C64 57.2(6) . . . . ?
C67 C66 C65 C64 -55.7(7) . . . . ?
C3 C2 C1 P1 178.2(5) . . . . ?
C3 C2 C1 C6 1.7(10) . . . . ?
C3 C4 C5 C6 -1.4(14) . . . . ?
C57 C56 C61 C60 -3.0(8) . . . . ?
C57 C56 C61 C62 179.4(5) . . . . ?
C29 C28 C30 C35 165.3(6) . . . . ?
C29 C28 C30 C31 -15.7(8) . . . . ?
C51 C52 C53 C54 0.9(10) . . . . ?
C51 C50 C55 C54 1.3(9) . . . . ?
C24 C23 C22 C21 -56.2(7) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C2 C1 C6 C5 -2.7(12) . . . . ?
C4 C3 C2 C1 -0.5(11) . . . . ?
C4 C5 C6 C1 2.6(14) . . . . ?
C52 C51 C50 P2 178.1(5) . . . . ?
C52 C51 C50 C55 -0.9(9) . . . . ?
C42 C41 C40 C39 -0.1(10) . . . . ?
C44 P2 C56 C61 161.2(4) . . . . ?
C44 P2 C56 C57 -18.2(5) . . . . ?
C44 P2 C50 C51 -110.6(5) . . . . ?
C44 P2 C50 C55 68.3(6) . . . . ?
C36 N3 C27 O3 0.4(8) . . . . ?
C36 N3 C27 C26 178.2(5) . . . . ?
C36 N3 C28 C30 -66.0(7) . . . . ?
C36 N3 C28 C29 63.2(7) . . . . ?
C36 C38 C43 C42 177.2(5) . . . . ?
C36 C38 C39 C40 -176.9(5) . . . . ?
C1 P1 C13 C18 163.1(5) . . . . ?
C1 P1 C13 C14 -12.7(5) . . . . ?
C1 P1 C7 C12 -127.9(5) . . . . ?
C1 P1 C7 C8 52.7(6) . . . . ?
C38 C39 C40 C41 0.0(10) . . . . ?
C71 N6 C70 O6 173.7(5) . . . . ?
C71 N6 C70 C69 -9.6(9) . . . . ?
C71 N6 C80 C79 -105.5(6) . . . . ?
C71 N6 C80 C81 124.6(5) . . . . ?
C71 C73 C78 C77 176.1(5) . . . . ?
C71 C73 C74 C75 -175.6(5) . . . . ?
C12 C7 C8 C9 1.1(10) . . . . ?
C12 C11 C10 C9 0.3(11) . . . . ?
C79 C80 C81 C86 17.1(9) . . . . ?
C79 C80 C81 C82 -166.6(6) . . . . ?
C80 N6 C70 O6 -0.3(8) . . . . ?
C80 N6 C70 C69 176.4(5) . . . . ?
C80 N6 C71 C72 62.5(7) . . . . ?
C80 N6 C71 C73 -64.8(6) . . . . ?
C80 C81 C86 C85 177.3(6) . . . . ?
C80 C81 C82 C83 -179.3(6) . . . . ?
C78 C73 C71 N6 -79.7(6) . . . . ?
C78 C73 C71 C72 155.7(5) . . . . ?
C78 C73 C74 C75 2.7(8) . . . . ?
C78 C77 C76 C75 1.5(9) . . . . ?
C8 C7 C12 C11 -0.4(9) . . . . ?
C74 C73 C71 N6 98.6(6) . . . . ?
C74 C73 C71 C72 -26.0(7) . . . . ?
C74 C73 C78 C77 -2.3(8) . . . . ?
C74 C75 C76 C77 -1.1(10) . . . . ?
C50 P2 C56 C61 -94.1(5) . . . . ?
C50 P2 C56 C57 86.5(5) . . . . ?
C50 P2 C44 C45 0.7(6) . . . . ?
C50 P2 C44 C49 175.9(5) . . . . ?
C50 C51 C52 C53 -0.2(9) . . . . ?
C50 C55 C54 C53 -0.6(10) . . . . ?
C14 C13 C18 C19 178.8(5) . . . . ?
C14 C13 C18 C17 -1.7(8) . . . . ?
C66 C65 C64 C63 58.2(8) . . . . ?
C81 C86 C85 C84 1.9(9) . . . . ?
C55 C54 C53 C52 -0.5(10) . . . . ?
C11 C10 C9 C8 0.3(11) . . . . ?
C37 C36 C38 C43 -31.1(8) . . . . ?
C37 C36 C38 C39 145.3(6) . . . . ?
C43 C42 C41 C40 0.5(10) . . . . ?
C43 C38 C39 C40 -0.4(9) . . . . ?
C35 C30 C31 C32 2.6(10) . . . . ?
C35 C34 C33 C32 0.5(13) . . . . ?
C86 C81 C82 C83 -2.9(10) . . . . ?
C39 C38 C43 C42 0.8(8) . . . . ?
C41 C42 C43 C38 -0.9(9) . . . . ?
C84 C83 C82 C81 2.1(11) . . . . ?
C83 C84 C85 C86 -2.8(10) . . . . ?
C82 C81 C86 C85 0.9(9) . . . . ?
C85 C84 C83 C82 0.8(10) . . . . ?
C34 C33 C32 C31 -0.6(14) . . . . ?
C31 C30 C35 C34 -2.7(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_1
_database_code_depnum_ccdc_archive 'CCDC 2058526'
loop_
_audit_author_name
_audit_author_address
'jun-bo Chen'
;Soochow University
China
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H28 N2 O2 S)'
_chemical_formula_sum            'C52 H56 N4 O4 S2'
_chemical_formula_weight         865.12
_chemical_absolute_configuration s
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.4659(7)
_cell_length_b                   9.5390(5)
_cell_length_c                   17.8540(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.380(2)
_cell_angle_gamma                90
_cell_volume                     2291.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.679
_cell_measurement_theta_min      2.421
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28260
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.421
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                7202
_reflns_number_total             10557
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0110(13)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         10557
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+0.1213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1147
_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.a Ternary CH refined with riding coordinates:
 C36(H36), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C34(H34A,H34B), C1(H1A,H1B), C27(H27A,H27B), C9(H9A,H9B),
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C14(H14), C17(H17), C16(H16), C37(H37), C42(H42), C11(H11),
 C21(H21), C40(H40), C43(H43), C25(H25), C51(H51), C29(H29), C22(H22), C24(H24),
  C47(H47), C32(H32), C30(H30), C31(H31), C50(H50), C3(H3), C48(H48), C6(H6),
 C5(H5), C4(H4A)
2.d X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C38(H38A,H38B)
2.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C45(H45A,H45B,H45C), C26(H26A,H26B,H26C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.21665(6) 0.55492(11) 0.43485(5) 0.0329(3) Uani 1 1 d . . . . .
S1 S 0.23548(6) 0.45998(10) -0.05714(5) 0.0309(2) Uani 1 1 d . . . . .
O4 O 0.22821(17) 0.6377(3) 0.36917(14) 0.0405(7) Uani 1 1 d . . . . .
O2 O 0.24933(18) 0.3715(3) -0.12066(14) 0.0406(7) Uani 1 1 d . . . . .
O3 O 0.16658(17) 0.6119(3) 0.49696(15) 0.0440(8) Uani 1 1 d . . . . .
O1 O 0.18764(18) 0.4057(3) 0.00649(14) 0.0412(7) Uani 1 1 d . . . . .
N3 N 0.3875(2) 0.3503(3) 0.58882(15) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.34352(18) 0.5114(3) -0.02434(15) 0.0292(8) Uani 1 1 d . . . . .
H2 H 0.353828 0.502972 0.023311 0.035 Uiso 1 1 calc R U . . .
N1 N 0.3976(2) 0.6839(3) 0.08851(15) 0.0263(7) Uani 1 1 d . . . . .
N4 N 0.32632(19) 0.5126(3) 0.46996(15) 0.0294(8) Uani 1 1 d . . . . .
H4 H 0.336959 0.529192 0.516956 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4812(2) 0.4113(4) 0.56246(17) 0.0254(8) Uani 1 1 d . . . . .
H36 H 0.477402 0.512273 0.572133 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4235(2) 0.5686(4) -0.06408(18) 0.0251(8) Uani 1 1 d . . . . .
C14 C 0.5784(2) 0.6916(4) -0.0597(2) 0.0258(8) Uani 1 1 d . . . . .
H14 H 0.627862 0.739053 -0.032046 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4322(2) 0.5517(5) -0.14077(19) 0.0321(9) Uani 1 1 d . . . . .
H17 H 0.383086 0.503902 -0.168622 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5888(2) 0.6757(4) -0.1361(2) 0.0291(9) Uani 1 1 d . . . . .
C39 C 0.4837(2) 0.3951(4) 0.47728(19) 0.0265(9) Uani 1 1 d . . . . .
C13 C 0.4974(2) 0.6398(4) -0.02229(18) 0.0247(8) Uani 1 1 d . . . . .
C44 C 0.4061(2) 0.4517(4) 0.43220(18) 0.0258(8) Uani 1 1 d . . . . .
C16 C 0.5137(2) 0.6059(4) -0.1761(2) 0.0316(9) Uani 1 1 d . . . . .
H16 H 0.517997 0.594927 -0.227607 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1696(2) 0.6095(4) -0.0882(2) 0.0315(10) Uani 1 1 d . . . . .
C35 C 0.3773(3) 0.3662(5) 0.66984(19) 0.0375(10) Uani 1 1 d . . . . .
H35A H 0.399268 0.458833 0.685655 0.045 Uiso 1 1 calc R U . . .
H35B H 0.418065 0.297235 0.696621 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5741(2) 0.3607(4) 0.60367(18) 0.0335(9) Uani 1 1 d . . . . .
H37 H 0.587488 0.265025 0.604591 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4940(2) 0.3904(4) 0.3225(2) 0.0336(9) Uani 1 1 d . . . . .
H42 H 0.497493 0.390436 0.270616 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5442(2) 0.5280(4) 0.09814(17) 0.0308(8) Uani 1 1 d . . . . .
H11 H 0.508528 0.444669 0.094460 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2727(2) 0.1530(4) 0.5926(2) 0.0330(9) Uani 1 1 d . . . . .
C19 C 0.6787(3) 0.7331(5) -0.1736(2) 0.0411(11) Uani 1 1 d . . . . .
H19A H 0.704456 0.663069 -0.206144 0.062 Uiso 1 1 calc R U . . .
H19B H 0.728738 0.757884 -0.136038 0.062 Uiso 1 1 calc R U . . .
H19C H 0.660015 0.814670 -0.202279 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2688(3) 0.3458(5) 0.6872(2) 0.0441(11) Uani 1 1 d . . . . .
H34A H 0.263038 0.338379 0.741037 0.053 Uiso 1 1 calc R U . . .
H34B H 0.231061 0.427095 0.670093 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2258(3) 0.2170(5) 0.6504(2) 0.0391(11) Uani 1 1 d . . . . .
C21 C 0.1737(3) 0.6563(5) -0.1612(2) 0.0430(11) Uani 1 1 d . . . . .
H21 H 0.212578 0.609488 -0.194989 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2641(3) 0.8646(4) 0.0895(2) 0.0357(10) Uani 1 1 d . . . . .
C40 C 0.5631(2) 0.3341(4) 0.4430(2) 0.0277(9) Uani 1 1 d . . . . .
H40 H 0.613714 0.293811 0.472836 0.033 Uiso 1 1 calc R U . . .
C1 C 0.3613(2) 0.8173(4) 0.0588(2) 0.0326(10) Uani 1 1 d . . . . .
H1A H 0.353102 0.809676 0.004680 0.039 Uiso 1 1 calc R U . . .
H1B H 0.411111 0.888630 0.069731 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3709(2) 0.2046(4) 0.5672(2) 0.0321(9) Uani 1 1 d . . . . .
H27A H 0.423750 0.146841 0.589293 0.038 Uiso 1 1 calc R U . . .
H27B H 0.372751 0.196155 0.513139 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4985(2) 0.6563(4) 0.06299(17) 0.0247(8) Uani 1 1 d . . . . .
H10 H 0.540582 0.736876 0.076788 0.030 Uiso 1 1 calc R U . . .
C43 C 0.4127(2) 0.4501(4) 0.35451(19) 0.0304(9) Uani 1 1 d . . . . .
H43 H 0.362176 0.489321 0.324201 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1123(2) 0.6812(5) -0.0380(2) 0.0352(10) Uani 1 1 d . . . . .
H25 H 0.110135 0.651400 0.011467 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5702(2) 0.3308(4) 0.3653(2) 0.0301(9) Uani 1 1 d . . . . .
C12 C 0.6314(3) 0.5253(5) 0.1338(2) 0.0484(11) Uani 1 1 d . . . . .
H12A H 0.669020 0.606856 0.138526 0.058 Uiso 1 1 calc R U . . .
H12B H 0.655578 0.441869 0.154447 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0619(3) 0.8467(5) -0.1340(2) 0.0449(11) Uani 1 1 d . . . . .
C46 C 0.1570(2) 0.3978(4) 0.4082(2) 0.0303(9) Uani 1 1 d . . . . .
C51 C 0.1064(2) 0.3235(5) 0.4605(2) 0.0403(11) Uani 1 1 d . . . . .
H51 H 0.105082 0.356030 0.509591 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2299(3) 0.0339(5) 0.5580(2) 0.0400(10) Uani 1 1 d . . . . .
H29 H 0.262110 -0.009636 0.519205 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1200(3) 0.7722(6) -0.1835(2) 0.0542(13) Uani 1 1 d . . . . .
H22 H 0.122380 0.802126 -0.232961 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2259(3) 0.7968(5) 0.1514(2) 0.0450(12) Uani 1 1 d . . . . .
C24 C 0.0590(3) 0.7960(5) -0.0617(2) 0.0415(11) Uani 1 1 d . . . . .
H24 H 0.019262 0.841488 -0.027966 0.050 Uiso 1 1 calc R U . . .
C47 C 0.1593(3) 0.3495(5) 0.3355(2) 0.0447(12) Uani 1 1 d . . . . .
H47 H 0.192992 0.399672 0.299815 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3908(3) 0.6835(5) 0.1710(2) 0.0384(10) Uani 1 1 d . . . . .
H9A H 0.422327 0.766784 0.192165 0.046 Uiso 1 1 calc R U . . .
H9B H 0.424507 0.601877 0.192103 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1348(3) 0.1606(6) 0.6728(2) 0.0556(14) Uani 1 1 d . . . . .
H32 H 0.101635 0.202791 0.711582 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1415(3) -0.0189(5) 0.5805(3) 0.0530(12) Uani 1 1 d . . . . .
H30 H 0.113600 -0.097168 0.556827 0.064 Uiso 1 1 calc R U . . .
C31 C 0.0945(3) 0.0439(7) 0.6380(3) 0.0631(15) Uani 1 1 d . . . . .
H31 H 0.034829 0.007360 0.653651 0.076 Uiso 1 1 calc R U . . .
C50 C 0.0578(3) 0.2016(5) 0.4408(2) 0.0409(11) Uani 1 1 d . . . . .
H50 H 0.023356 0.152633 0.476536 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6369(3) 0.4460(5) 0.6383(2) 0.0484(11) Uani 1 1 d . . . . .
H38A H 0.624772 0.541993 0.638032 0.058 Uiso 1 1 calc R U . . .
H38B H 0.693493 0.410590 0.663188 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6608(3) 0.2698(5) 0.3295(2) 0.0424(11) Uani 1 1 d . . . . .
H45A H 0.709729 0.341915 0.324216 0.064 Uiso 1 1 calc R U . . .
H45B H 0.641894 0.232688 0.280969 0.064 Uiso 1 1 calc R U . . .
H45C H 0.688178 0.196047 0.360585 0.064 Uiso 1 1 calc R U . . .
C49 C 0.0596(3) 0.1511(6) 0.3683(3) 0.0501(12) Uani 1 1 d . . . . .
C3 C 0.2138(3) 0.9729(5) 0.0552(2) 0.0462(11) Uani 1 1 d . . . . .
H3 H 0.240021 1.015817 0.013618 0.055 Uiso 1 1 calc R U . . .
C48 C 0.1116(3) 0.2265(6) 0.3162(2) 0.0567(14) Uani 1 1 d . . . . .
H48 H 0.114110 0.193188 0.267360 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0040(3) 0.9723(6) -0.1575(3) 0.0726(16) Uani 1 1 d . . . . .
H26A H 0.036492 1.054875 -0.137944 0.109 Uiso 1 1 calc R U . . .
H26B H -0.061613 0.966324 -0.138598 0.109 Uiso 1 1 calc R U . . .
H26C H -0.000572 0.977157 -0.211254 0.109 Uiso 1 1 calc R U . . .
C6 C 0.1345(3) 0.8432(7) 0.1766(3) 0.0680(17) Uani 1 1 d . . . . .
H6 H 0.106879 0.799611 0.217444 0.082 Uiso 1 1 calc R U . . .
C8 C 0.2827(3) 0.6806(6) 0.1891(2) 0.0544(13) Uani 1 1 d . . . . .
H8A H 0.254054 0.591553 0.173308 0.065 Uiso 1 1 calc R U . . .
H8B H 0.276909 0.688405 0.242918 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0852(3) 0.9525(8) 0.1416(3) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.024319 0.981644 0.158754 0.096 Uiso 1 1 calc R U . . .
C4 C 0.1246(3) 1.0197(6) 0.0814(3) 0.0686(16) Uani 1 1 d . . . . .
H4A H 0.091653 1.095314 0.058763 0.082 Uiso 1 1 calc R U . . .
C52 C 0.0068(4) 0.0155(6) 0.3482(3) 0.0819(18) Uani 1 1 d . . . . .
H52A H 0.051836 -0.061644 0.356063 0.123 Uiso 1 1 calc R U . . .
H52B H -0.015719 0.018099 0.296475 0.123 Uiso 1 1 calc R U . . .
H52C H -0.049120 0.003992 0.379211 0.123 Uiso 1 1 calc R 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
S2 O4 1.427(3) . ?
S2 O3 1.429(3) . ?
S2 N4 1.631(3) . ?
S2 C46 1.757(4) . ?
S1 O2 1.432(3) . ?
S1 O1 1.426(3) . ?
S1 N2 1.622(3) . ?
S1 C20 1.758(4) . ?
N3 C36 1.485(4) . ?
N3 C35 1.467(4) . ?
N3 C27 1.457(5) . ?
N2 H2 0.8600 . ?
N2 C18 1.423(4) . ?
N1 C1 1.455(5) . ?
N1 C10 1.475(4) . ?
N1 C9 1.478(4) . ?
N4 H4 0.8600 . ?
N4 C44 1.416(4) . ?
C36 H36 0.9800 . ?
C36 C39 1.530(5) . ?
C36 C37 1.504(4) . ?
C18 C17 1.388(5) . ?
C18 C13 1.395(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C14 C13 1.392(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(5) . ?
C15 C16 1.384(5) . ?
C15 C19 1.509(5) . ?
C39 C44 1.401(5) . ?
C39 C40 1.383(5) . ?
C13 C10 1.530(4) . ?
C44 C43 1.394(4) . ?
C16 H16 0.9300 . ?
C20 C21 1.381(5) . ?
C20 C25 1.386(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.518(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.310(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(5) . ?
C42 C41 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.496(5) . ?
C11 C12 1.313(5) . ?
C28 C33 1.375(5) . ?
C28 C27 1.498(5) . ?
C28 C29 1.405(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.499(6) . ?
C33 C32 1.412(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(6) . ?
C2 C1 1.509(5) . ?
C2 C7 1.397(6) . ?
C2 C3 1.366(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.395(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C10 H10 0.9800 . ?
C43 H43 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.367(6) . ?
C41 C45 1.517(5) . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C23 C22 1.399(6) . ?
C23 C24 1.380(6) . ?
C23 C26 1.481(6) . ?
C46 C51 1.376(5) . ?
C46 C47 1.379(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.372(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(5) . ?
C22 H22 0.9300 . ?
C7 C6 1.400(6) . ?
C7 C8 1.491(7) . ?
C24 H24 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.375(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.505(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.376(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(7) . ?
C31 H31 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.383(6) . ?
C38 H38A 0.9300 . ?
C38 H38B 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C49 C48 1.387(6) . ?
C49 C52 1.512(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C48 H48 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.373(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.375(8) . ?
C4 H4A 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
O4 S2 O3 119.87(18) . . ?
O4 S2 N4 108.95(15) . . ?
O4 S2 C46 108.29(17) . . ?
O3 S2 N4 104.17(15) . . ?
O3 S2 C46 108.04(17) . . ?
N4 S2 C46 106.81(16) . . ?
O2 S1 N2 108.65(15) . . ?
O2 S1 C20 108.01(17) . . ?
O1 S1 O2 119.67(18) . . ?
O1 S1 N2 104.49(15) . . ?
O1 S1 C20 107.87(17) . . ?
N2 S1 C20 107.59(17) . . ?
C35 N3 C36 112.8(3) . . ?
C27 N3 C36 114.4(3) . . ?
C27 N3 C35 109.9(3) . . ?
S1 N2 H2 115.8 . . ?
C18 N2 S1 128.5(2) . . ?
C18 N2 H2 115.8 . . ?
C1 N1 C10 110.1(3) . . ?
C1 N1 C9 109.4(3) . . ?
C10 N1 C9 113.8(3) . . ?
S2 N4 H4 116.2 . . ?
C44 N4 S2 127.7(2) . . ?
C44 N4 H4 116.2 . . ?
N3 C36 H36 106.1 . . ?
N3 C36 C39 109.2(3) . . ?
N3 C36 C37 114.8(3) . . ?
C39 C36 H36 106.1 . . ?
C37 C36 H36 106.1 . . ?
C37 C36 C39 113.7(3) . . ?
C17 C18 N2 122.9(3) . . ?
C17 C18 C13 119.8(3) . . ?
C13 C18 N2 117.3(3) . . ?
C15 C14 H14 118.4 . . ?
C15 C14 C13 123.1(3) . . ?
C13 C14 H14 118.4 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C14 C15 C19 120.8(3) . . ?
C16 C15 C14 117.3(3) . . ?
C16 C15 C19 121.9(3) . . ?
C44 C39 C36 119.0(3) . . ?
C40 C39 C36 122.1(3) . . ?
C40 C39 C44 118.7(3) . . ?
C18 C13 C10 124.0(3) . . ?
C14 C13 C18 118.1(3) . . ?
C14 C13 C10 117.7(3) . . ?
C39 C44 N4 116.6(3) . . ?
C43 C44 N4 124.0(3) . . ?
C43 C44 C39 119.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C21 C20 S1 121.4(3) . . ?
C21 C20 C25 119.7(4) . . ?
C25 C20 S1 118.9(3) . . ?
N3 C35 H35A 110.0 . . ?
N3 C35 H35B 110.0 . . ?
N3 C35 C34 108.6(3) . . ?
H35A C35 H35B 108.4 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C36 C37 H37 118.7 . . ?
C38 C37 C36 122.6(4) . . ?
C38 C37 H37 118.7 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.9(3) . . ?
C10 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C12 C11 C10 124.3(4) . . ?
C33 C28 C27 121.3(4) . . ?
C33 C28 C29 119.7(3) . . ?
C29 C28 C27 118.9(4) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C33 C34 C35 111.9(4) . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C28 C33 C34 120.8(3) . . ?
C28 C33 C32 118.4(4) . . ?
C32 C33 C34 120.8(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C7 C2 C1 120.1(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C7 120.9(4) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(3) . . ?
C41 C40 H40 118.8 . . ?
N1 C1 C2 114.3(3) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N3 C27 C28 111.1(3) . . ?
N3 C27 H27A 109.4 . . ?
N3 C27 H27B 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N1 C10 C13 110.8(3) . . ?
N1 C10 C11 112.6(3) . . ?
N1 C10 H10 108.2 . . ?
C13 C10 H10 108.2 . . ?
C11 C10 C13 108.6(3) . . ?
C11 C10 H10 108.2 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C42 C41 C40 117.5(3) . . ?
C42 C41 C45 121.3(3) . . ?
C40 C41 C45 121.1(3) . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C22 C23 C26 122.3(4) . . ?
C24 C23 C22 116.8(4) . . ?
C24 C23 C26 120.9(4) . . ?
C51 C46 S2 119.3(3) . . ?
C51 C46 C47 119.9(4) . . ?
C47 C46 S2 120.8(3) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C2 C7 C6 117.7(5) . . ?
C2 C7 C8 120.2(3) . . ?
C6 C7 C8 122.1(5) . . ?
C25 C24 C23 122.4(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 H47 120.3 . . ?
N1 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
N1 C9 C8 108.3(3) . . ?
H9A C9 H9B 108.4 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C51 C50 H50 119.7 . . ?
C51 C50 C49 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C49 C48 118.5(4) . . ?
C50 C49 C52 119.6(4) . . ?
C48 C49 C52 121.9(4) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C47 C48 C49 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C8 C9 111.8(4) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4A 120.6 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
S2 N4 C44 C39 -165.4(3) . . . . ?
S2 N4 C44 C43 17.0(6) . . . . ?
S2 C46 C51 C50 178.9(3) . . . . ?
S2 C46 C47 C48 -179.7(3) . . . . ?
S1 N2 C18 C17 -19.7(6) . . . . ?
S1 N2 C18 C13 162.8(3) . . . . ?
S1 C20 C21 C22 179.1(3) . . . . ?
S1 C20 C25 C24 -178.6(3) . . . . ?
O4 S2 N4 C44 -50.8(4) . . . . ?
O4 S2 C46 C51 -157.2(3) . . . . ?
O4 S2 C46 C47 22.0(3) . . . . ?
O2 S1 N2 C18 48.2(4) . . . . ?
O2 S1 C20 C21 -26.0(4) . . . . ?
O2 S1 C20 C25 153.8(3) . . . . ?
O3 S2 N4 C44 -179.8(3) . . . . ?
O3 S2 C46 C51 -25.9(3) . . . . ?
O3 S2 C46 C47 153.2(3) . . . . ?
O1 S1 N2 C18 177.1(3) . . . . ?
O1 S1 C20 C21 -156.7(3) . . . . ?
O1 S1 C20 C25 23.1(3) . . . . ?
N3 C36 C39 C44 56.9(4) . . . . ?
N3 C36 C39 C40 -127.2(4) . . . . ?
N3 C36 C37 C38 -122.3(4) . . . . ?
N3 C35 C34 C33 48.2(5) . . . . ?
N2 S1 C20 C21 91.1(3) . . . . ?
N2 S1 C20 C25 -89.1(3) . . . . ?
N2 C18 C17 C16 -177.8(3) . . . . ?
N2 C18 C13 C14 177.4(3) . . . . ?
N2 C18 C13 C10 1.5(5) . . . . ?
N1 C9 C8 C7 -54.1(5) . . . . ?
N4 S2 C46 C51 85.6(3) . . . . ?
N4 S2 C46 C47 -95.2(3) . . . . ?
N4 C44 C43 C42 178.9(4) . . . . ?
C36 N3 C35 C34 161.7(3) . . . . ?
C36 N3 C27 C28 -177.2(3) . . . . ?
C36 C39 C44 N4 -4.2(5) . . . . ?
C36 C39 C44 C43 173.5(3) . . . . ?
C36 C39 C40 C41 -173.8(3) . . . . ?
C18 C17 C16 C15 1.0(6) . . . . ?
C18 C13 C10 N1 -40.1(5) . . . . ?
C18 C13 C10 C11 84.1(4) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C14 C13 C10 N1 144.0(3) . . . . ?
C14 C13 C10 C11 -91.8(4) . . . . ?
C17 C18 C13 C14 -0.2(5) . . . . ?
C17 C18 C13 C10 -176.0(3) . . . . ?
C15 C14 C13 C18 0.0(5) . . . . ?
C15 C14 C13 C10 176.2(3) . . . . ?
C39 C36 C37 C38 110.9(4) . . . . ?
C39 C44 C43 C42 1.4(6) . . . . ?
C39 C40 C41 C42 -0.4(6) . . . . ?
C39 C40 C41 C45 176.8(4) . . . . ?
C13 C18 C17 C16 -0.3(6) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C13 C14 C15 C19 -179.5(4) . . . . ?
C44 C39 C40 C41 2.0(6) . . . . ?
C20 S1 N2 C18 -68.5(4) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C20 C25 C24 C23 -1.9(6) . . . . ?
C35 N3 C36 C39 -177.8(3) . . . . ?
C35 N3 C36 C37 53.1(4) . . . . ?
C35 N3 C27 C28 54.8(4) . . . . ?
C35 C34 C33 C28 -16.8(5) . . . . ?
C35 C34 C33 C32 165.0(4) . . . . ?
C37 C36 C39 C44 -173.4(3) . . . . ?
C37 C36 C39 C40 2.4(5) . . . . ?
C28 C33 C32 C31 0.5(6) . . . . ?
C28 C29 C30 C31 -0.7(6) . . . . ?
C19 C15 C16 C17 179.0(4) . . . . ?
C34 C33 C32 C31 178.8(4) . . . . ?
C33 C28 C27 N3 -22.0(5) . . . . ?
C33 C28 C29 C30 0.6(6) . . . . ?
C33 C32 C31 C30 -0.6(7) . . . . ?
C21 C20 C25 C24 1.2(6) . . . . ?
C2 C7 C6 C5 -0.5(7) . . . . ?
C2 C7 C8 C9 19.4(6) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C40 C39 C44 N4 179.8(3) . . . . ?
C40 C39 C44 C43 -2.5(6) . . . . ?
C1 N1 C10 C13 -64.1(4) . . . . ?
C1 N1 C10 C11 174.0(3) . . . . ?
C1 N1 C9 C8 68.8(4) . . . . ?
C1 C2 C7 C6 -178.7(4) . . . . ?
C1 C2 C7 C8 2.1(6) . . . . ?
C1 C2 C3 C4 180.0(4) . . . . ?
C27 N3 C36 C39 55.6(4) . . . . ?
C27 N3 C36 C37 -73.5(4) . . . . ?
C27 N3 C35 C34 -69.3(4) . . . . ?
C27 C28 C33 C34 3.5(6) . . . . ?
C27 C28 C33 C32 -178.2(4) . . . . ?
C27 C28 C29 C30 178.4(4) . . . . ?
C10 N1 C1 C2 -172.5(3) . . . . ?
C10 N1 C9 C8 -167.6(3) . . . . ?
C43 C42 C41 C40 -0.8(6) . . . . ?
C43 C42 C41 C45 -178.0(4) . . . . ?
C25 C20 C21 C22 -0.8(6) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C12 C11 C10 N1 -126.5(4) . . . . ?
C12 C11 C10 C13 110.4(4) . . . . ?
C46 S2 N4 C44 66.0(4) . . . . ?
C46 C51 C50 C49 0.5(6) . . . . ?
C46 C47 C48 C49 1.0(7) . . . . ?
C51 C46 C47 C48 -0.5(6) . . . . ?
C51 C50 C49 C48 0.0(6) . . . . ?
C51 C50 C49 C52 179.1(4) . . . . ?
C29 C28 C33 C34 -178.8(3) . . . . ?
C29 C28 C33 C32 -0.5(6) . . . . ?
C29 C28 C27 N3 160.3(3) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C22 C23 C24 C25 2.0(6) . . . . ?
C7 C2 C1 N1 11.7(5) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C7 C6 C5 C4 -0.5(8) . . . . ?
C24 C23 C22 C21 -1.6(7) . . . . ?
C47 C46 C51 C50 -0.2(6) . . . . ?
C9 N1 C1 C2 -46.8(4) . . . . ?
C9 N1 C10 C13 172.8(3) . . . . ?
C9 N1 C10 C11 50.8(4) . . . . ?
C50 C49 C48 C47 -0.8(7) . . . . ?
C3 C2 C1 N1 -167.4(3) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
C3 C2 C7 C8 -178.8(4) . . . . ?
C26 C23 C22 C21 179.8(4) . . . . ?
C26 C23 C24 C25 -179.3(4) . . . . ?
C6 C7 C8 C9 -159.6(4) . . . . ?
C6 C5 C4 C3 1.7(8) . . . . ?
C8 C7 C6 C5 178.6(5) . . . . ?
C52 C49 C48 C47 -179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
