# Electronic Supplementary Material (ESI) for Inorganic 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_hb327
_database_code_depnum_ccdc_archive 'CCDC 2153623'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H56 N2 O P2 S'
_chemical_formula_sum            'C56 H56 N2 O P2 S'
_chemical_formula_weight         867.02

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.033(3)
_cell_length_b                   15.815(4)
_cell_length_c                   24.673(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4695.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      34.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            221057
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         31.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15631
_reflns_number_gt                13549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+1.1875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         15631
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
S1 S 0.35985(4) 0.50617(4) 0.24598(2) 0.02713(11) Uani 1 1 d . . . . .
P1 P 0.36984(4) 0.50416(3) 0.41921(2) 0.01661(9) Uani 1 1 d . . . . .
P2 P 0.48440(4) 0.42189(3) 0.33895(2) 0.01689(9) Uani 1 1 d . . . . .
O1 O 0.32457(11) 0.40741(8) 0.41633(5) 0.0180(2) Uani 1 1 d . . . . .
N1 N 0.32412(13) 0.53577(10) 0.35300(6) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.50203(13) 0.48136(10) 0.39749(6) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.22091(15) 0.58250(12) 0.34543(7) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.12096(16) 0.53941(13) 0.33336(8) 0.0232(4) Uani 1 1 d . . . . .
C3 C 0.02426(18) 0.58637(16) 0.32540(9) 0.0313(5) Uani 1 1 d . . . . .
H3 H -0.0422 0.5582 0.3152 0.038 Uiso 1 1 calc R U . . .
C4 C 0.02331(18) 0.67304(16) 0.33209(11) 0.0363(5) Uani 1 1 d . . . . .
H4 H -0.0437 0.7040 0.3274 0.044 Uiso 1 1 calc R U . . .
C5 C 0.12024(19) 0.71436(15) 0.34559(10) 0.0323(5) Uani 1 1 d . . . . .
H5 H 0.1191 0.7740 0.3504 0.039 Uiso 1 1 calc R U . . .
C6 C 0.22025(17) 0.67057(13) 0.35238(8) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.11004(15) 0.44518(13) 0.33164(8) 0.0230(4) Uani 1 1 d . . . . .
C8 C 0.09656(16) 0.40055(13) 0.38077(8) 0.0217(4) Uani 1 1 d . . . . .
C9 C 0.08724(17) 0.31316(14) 0.37913(9) 0.0259(4) Uani 1 1 d . . . . .
H9 H 0.0805 0.2829 0.4122 0.031 Uiso 1 1 calc R U . . .
C10 C 0.08743(19) 0.26838(15) 0.33067(11) 0.0342(5) Uani 1 1 d . . . . .
C11 C 0.0928(2) 0.31466(18) 0.28267(10) 0.0380(6) Uani 1 1 d . . . . .
H11 H 0.0904 0.2853 0.2491 0.046 Uiso 1 1 calc R U . . .
C12 C 0.10149(19) 0.40217(17) 0.28217(9) 0.0313(5) Uani 1 1 d . . . . .
C13 C 0.08611(18) 0.44460(14) 0.43483(8) 0.0246(4) Uani 1 1 d . . . . .
H13A H 0.1226 0.4999 0.4330 0.037 Uiso 1 1 calc R U . . .
H13B H 0.1216 0.4102 0.4630 0.037 Uiso 1 1 calc R U . . .
H13C H 0.0073 0.4523 0.4436 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0792(3) 0.17375(18) 0.33015(15) 0.0558(8) Uani 1 1 d . . . . .
H14A H 0.0014 0.1569 0.3345 0.084 Uiso 1 1 calc R U . . .
H14B H 0.1233 0.1504 0.3600 0.084 Uiso 1 1 calc R U . . .
H14C H 0.1077 0.1521 0.2956 0.084 Uiso 1 1 calc R U . . .
C15 C 0.0933(2) 0.4484(2) 0.22864(10) 0.0464(7) Uani 1 1 d . . . . .
H15A H 0.1227 0.4124 0.1997 0.070 Uiso 1 1 calc R U . . .
H15B H 0.1366 0.5008 0.2305 0.070 Uiso 1 1 calc R U . . .
H15C H 0.0154 0.4619 0.2211 0.070 Uiso 1 1 calc R U . . .
C16 C 0.31987(18) 0.72164(13) 0.36696(9) 0.0264(4) Uani 1 1 d . . . . .
C17 C 0.3403(2) 0.74139(13) 0.42169(10) 0.0312(5) Uani 1 1 d . . . . .
C18 C 0.4319(2) 0.79224(15) 0.43431(13) 0.0411(6) Uani 1 1 d . . . . .
H18 H 0.4491 0.8030 0.4713 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4985(2) 0.82743(14) 0.39406(14) 0.0452(7) Uani 1 1 d . . . . .
C20 C 0.4722(2) 0.81153(14) 0.34052(14) 0.0407(6) Uani 1 1 d . . . . .
H20 H 0.5145 0.8380 0.3128 0.049 Uiso 1 1 calc R U . . .
C21 C 0.38553(18) 0.75786(13) 0.32597(10) 0.0317(5) Uani 1 1 d . . . . .
C22 C 0.2626(2) 0.71329(16) 0.46608(10) 0.0372(5) Uani 1 1 d . . . . .
H22A H 0.1868 0.7314 0.4574 0.056 Uiso 1 1 calc R U . . .
H22B H 0.2857 0.7386 0.5005 0.056 Uiso 1 1 calc R U . . .
H22C H 0.2648 0.6515 0.4691 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5978(3) 0.8817(2) 0.4092(2) 0.0688(11) Uani 1 1 d . . . . .
H23A H 0.6640 0.8459 0.4124 0.103 Uiso 1 1 calc R U . . .
H23B H 0.5836 0.9098 0.4438 0.103 Uiso 1 1 calc R U . . .
H23C H 0.6101 0.9243 0.3810 0.103 Uiso 1 1 calc R U . . .
C24 C 0.3635(2) 0.73958(16) 0.26715(11) 0.0391(6) Uani 1 1 d . . . . .
H24A H 0.3889 0.7873 0.2451 0.059 Uiso 1 1 calc R U . . .
H24B H 0.2836 0.7312 0.2616 0.059 Uiso 1 1 calc R U . . .
H24C H 0.4036 0.6883 0.2564 0.059 Uiso 1 1 calc R U . . .
C25 C 0.60265(14) 0.50201(12) 0.42501(7) 0.0165(3) Uani 1 1 d . . . . .
C26 C 0.60514(15) 0.50442(12) 0.48228(7) 0.0195(3) Uani 1 1 d . . . . .
C27 C 0.70152(18) 0.53094(14) 0.50876(8) 0.0252(4) Uani 1 1 d . . . . .
H27 H 0.7019 0.5345 0.5472 0.030 Uiso 1 1 calc R U . . .
C28 C 0.79644(18) 0.55216(14) 0.48022(9) 0.0278(4) Uani 1 1 d . . . . .
H28 H 0.8609 0.5718 0.4986 0.033 Uiso 1 1 calc R U . . .
C29 C 0.79550(17) 0.54412(14) 0.42431(9) 0.0252(4) Uani 1 1 d . . . . .
H29 H 0.8615 0.5564 0.4047 0.030 Uiso 1 1 calc R U . . .
C30 C 0.70121(15) 0.51872(12) 0.39580(8) 0.0193(3) Uani 1 1 d . . . . .
C31 C 0.51211(17) 0.47244(12) 0.51663(7) 0.0206(3) Uani 1 1 d . . . . .
C32 C 0.49357(17) 0.38475(13) 0.51953(7) 0.0215(4) Uani 1 1 d . . . . .
C33 C 0.40798(18) 0.35484(14) 0.55224(8) 0.0259(4) Uani 1 1 d . . . . .
H33 H 0.3941 0.2957 0.5537 0.031 Uiso 1 1 calc R U . . .
C34 C 0.34202(18) 0.40915(15) 0.58298(9) 0.0297(4) Uani 1 1 d . . . . .
C35 C 0.36538(18) 0.49538(15) 0.58143(8) 0.0283(4) Uani 1 1 d . . . . .
H35 H 0.3225 0.5329 0.6030 0.034 Uiso 1 1 calc R U . . .
C36 C 0.44975(18) 0.52794(14) 0.54917(8) 0.0252(4) Uani 1 1 d . . . . .
C37 C 0.56831(17) 0.32428(13) 0.48964(9) 0.0240(4) Uani 1 1 d . . . . .
H37A H 0.5664 0.3371 0.4508 0.036 Uiso 1 1 calc R U . . .
H37B H 0.5426 0.2662 0.4956 0.036 Uiso 1 1 calc R U . . .
H37C H 0.6445 0.3301 0.5031 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2499(3) 0.3763(2) 0.61798(13) 0.0480(7) Uani 1 1 d . . . . .
H38A H 0.2070 0.4240 0.6324 0.072 Uiso 1 1 calc R U . . .
H38B H 0.2813 0.3436 0.6480 0.072 Uiso 1 1 calc R U . . .
H38C H 0.2010 0.3400 0.5964 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4731(2) 0.62134(15) 0.54885(10) 0.0343(5) Uani 1 1 d . . . . .
H39A H 0.4799 0.6411 0.5113 0.051 Uiso 1 1 calc R U . . .
H39B H 0.5426 0.6325 0.5683 0.051 Uiso 1 1 calc R U . . .
H39C H 0.4119 0.6514 0.5667 0.051 Uiso 1 1 calc R U . . .
C40 C 0.71439(14) 0.50599(12) 0.33611(8) 0.0186(3) Uani 1 1 d . . . . .
C41 C 0.76522(16) 0.43079(13) 0.31777(8) 0.0222(4) Uani 1 1 d . . . . .
C42 C 0.78576(17) 0.42134(13) 0.26269(8) 0.0244(4) Uani 1 1 d . . . . .
H42 H 0.8214 0.3713 0.2503 0.029 Uiso 1 1 calc R U . . .
C43 C 0.75587(17) 0.48270(14) 0.22512(9) 0.0262(4) Uani 1 1 d . . . . .
C44 C 0.70696(18) 0.55646(14) 0.24435(9) 0.0268(4) Uani 1 1 d . . . . .
H44 H 0.6868 0.5994 0.2193 0.032 Uiso 1 1 calc R U . . .
C45 C 0.68657(17) 0.56926(13) 0.29944(8) 0.0230(4) Uani 1 1 d . . . . .
C46 C 0.7935(2) 0.36040(14) 0.35626(10) 0.0301(4) Uani 1 1 d . . . . .
H46A H 0.8336 0.3159 0.3368 0.045 Uiso 1 1 calc R U . . .
H46B H 0.7249 0.3370 0.3716 0.045 Uiso 1 1 calc R U . . .
H46C H 0.8403 0.3824 0.3855 0.045 Uiso 1 1 calc R U . . .
C47 C 0.7762(2) 0.46909(16) 0.16520(10) 0.0356(5) Uani 1 1 d . . . . .
H47A H 0.7437 0.5160 0.1446 0.053 Uiso 1 1 calc R U . . .
H47B H 0.7417 0.4158 0.1538 0.053 Uiso 1 1 calc R U . . .
H47C H 0.8563 0.4667 0.1583 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6361(2) 0.65101(14) 0.31882(10) 0.0343(5) Uani 1 1 d . . . . .
H48A H 0.6213 0.6878 0.2877 0.051 Uiso 1 1 calc R U . . .
H48B H 0.6878 0.6793 0.3436 0.051 Uiso 1 1 calc R U . . .
H48C H 0.5663 0.6392 0.3378 0.051 Uiso 1 1 calc R U . . .
C49 C 0.38007(14) 0.49768(12) 0.31166(7) 0.0184(3) Uani 1 1 d . . . . .
C50 C 0.36377(16) 0.35915(11) 0.37026(7) 0.0176(3) Uani 1 1 d . . . . .
H50 H 0.3024 0.3575 0.3430 0.021 Uiso 1 1 calc R U . . .
C51 C 0.38760(15) 0.26933(12) 0.38715(8) 0.0203(4) Uani 1 1 d . . . . .
C52 C 0.34643(17) 0.23697(13) 0.43561(9) 0.0242(4) Uani 1 1 d . . . . .
H52 H 0.3050 0.2723 0.4593 0.029 Uiso 1 1 calc R U . . .
C53 C 0.3658(2) 0.15287(14) 0.44950(10) 0.0301(4) Uani 1 1 d . . . . .
H53 H 0.3385 0.1314 0.4829 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4245(2) 0.10054(14) 0.41492(11) 0.0329(5) Uani 1 1 d . . . . .
H54 H 0.4380 0.0433 0.4246 0.039 Uiso 1 1 calc R U . . .
C55 C 0.46329(19) 0.13175(15) 0.36621(11) 0.0326(5) Uani 1 1 d . . . . .
H55 H 0.5023 0.0957 0.3420 0.039 Uiso 1 1 calc R U . . .
C56 C 0.44524(18) 0.21601(14) 0.35255(9) 0.0272(4) Uani 1 1 d . . . . .
H56 H 0.4728 0.2372 0.3191 0.033 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
S1 C49 1.6443(18) . ?
P1 O1 1.6258(14) . ?
P1 N2 1.7167(16) . ?
P1 N1 1.7948(16) . ?
P2 N2 1.7367(16) . ?
P2 C49 1.8617(19) . ?
P2 C50 1.9206(19) . ?
O1 C50 1.448(2) . ?
N1 C49 1.362(2) . ?
N1 C1 1.457(2) . ?
N2 C25 1.426(2) . ?
C1 C6 1.403(3) . ?
C1 C2 1.414(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.497(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.490(3) . ?
C7 C12 1.401(3) . ?
C7 C8 1.412(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.510(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C14 1.500(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.512(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.405(3) . ?
C16 C17 1.408(4) . ?
C17 C18 1.400(4) . ?
C17 C22 1.507(4) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 C23 1.518(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.503(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.413(3) . ?
C25 C26 1.414(2) . ?
C26 C27 1.396(3) . ?
C26 C31 1.493(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.495(3) . ?
C31 C36 1.406(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.391(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 C38 1.498(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.503(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.390(3) . ?
C40 C41 1.412(3) . ?
C41 C42 1.389(3) . ?
C41 C46 1.502(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(3) . ?
C43 C47 1.514(3) . ?
C44 C45 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.506(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C51 1.508(3) . ?
C50 H50 1.0000 . ?
C51 C56 1.386(3) . ?
C51 C52 1.392(3) . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(3) . ?
C55 H55 0.9500 . ?
C56 H56 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
O1 P1 N2 95.69(7) . . ?
O1 P1 N1 96.87(7) . . ?
N2 P1 N1 93.35(8) . . ?
N2 P2 C49 91.97(8) . . ?
N2 P2 C50 92.15(8) . . ?
C49 P2 C50 88.19(8) . . ?
C50 O1 P1 114.91(11) . . ?
C49 N1 C1 123.33(16) . . ?
C49 N1 P1 114.00(13) . . ?
C1 N1 P1 121.27(12) . . ?
C25 N2 P1 126.15(12) . . ?
C25 N2 P2 128.59(12) . . ?
P1 N2 P2 105.08(8) . . ?
C6 C1 C2 119.94(17) . . ?
C6 C1 N1 119.51(17) . . ?
C2 C1 N1 120.50(17) . . ?
C3 C2 C1 118.87(19) . . ?
C3 C2 C7 116.94(19) . . ?
C1 C2 C7 124.09(17) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C16 116.94(19) . . ?
C1 C6 C16 124.26(18) . . ?
C12 C7 C8 119.78(19) . . ?
C12 C7 C2 120.97(19) . . ?
C8 C7 C2 118.91(19) . . ?
C9 C8 C7 118.84(19) . . ?
C9 C8 C13 118.59(18) . . ?
C7 C8 C13 122.50(18) . . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 117.6(2) . . ?
C9 C10 C14 121.0(2) . . ?
C11 C10 C14 121.3(2) . . ?
C12 C11 C10 122.3(2) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C15 119.0(2) . . ?
C7 C12 C15 122.1(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.1(2) . . ?
C21 C16 C6 120.0(2) . . ?
C17 C16 C6 119.52(19) . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 C22 119.8(2) . . ?
C16 C17 C22 121.5(2) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C23 121.2(3) . . ?
C18 C19 C23 120.3(3) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C24 119.9(2) . . ?
C16 C21 C24 121.1(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.15(16) . . ?
C30 C25 N2 120.84(16) . . ?
C26 C25 N2 120.00(15) . . ?
C27 C26 C25 119.58(17) . . ?
C27 C26 C31 117.34(17) . . ?
C25 C26 C31 122.86(16) . . ?
C28 C27 C26 121.39(19) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 118.55(19) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 118.66(18) . . ?
C29 C30 C40 116.72(17) . . ?
C25 C30 C40 124.51(16) . . ?
C36 C31 C32 120.12(19) . . ?
C36 C31 C26 120.85(18) . . ?
C32 C31 C26 118.81(17) . . ?
C33 C32 C31 118.83(19) . . ?
C33 C32 C37 120.67(19) . . ?
C31 C32 C37 120.44(18) . . ?
C32 C33 C34 121.8(2) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 118.3(2) . . ?
C35 C34 C38 120.3(2) . . ?
C33 C34 C38 121.5(2) . . ?
C36 C35 C34 121.74(19) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 119.1(2) . . ?
C35 C36 C39 120.2(2) . . ?
C31 C36 C39 120.7(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.15(18) . . ?
C45 C40 C30 121.25(17) . . ?
C41 C40 C30 118.36(17) . . ?
C42 C41 C40 118.76(18) . . ?
C42 C41 C46 119.89(19) . . ?
C40 C41 C46 121.32(19) . . ?
C41 C42 C43 122.10(19) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 117.91(19) . . ?
C42 C43 C47 120.7(2) . . ?
C44 C43 C47 121.4(2) . . ?
C43 C44 C45 121.9(2) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C40 C45 C44 119.15(19) . . ?
C40 C45 C48 120.56(18) . . ?
C44 C45 C48 120.29(19) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 S1 128.95(14) . . ?
N1 C49 P2 110.31(13) . . ?
S1 C49 P2 120.58(11) . . ?
O1 C50 C51 109.98(14) . . ?
O1 C50 P2 106.84(11) . . ?
C51 C50 P2 117.01(13) . . ?
O1 C50 H50 107.5 . . ?
C51 C50 H50 107.5 . . ?
P2 C50 H50 107.5 . . ?
C56 C51 C52 118.91(19) . . ?
C56 C51 C50 119.89(18) . . ?
C52 C51 C50 121.07(17) . . ?
C51 C52 C53 120.2(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.3(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.7(2) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.8(2) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 O1 C50 -39.21(13) . . . . ?
N1 P1 O1 C50 54.87(13) . . . . ?
O1 P1 N1 C49 -68.54(14) . . . . ?
N2 P1 N1 C49 27.61(14) . . . . ?
O1 P1 N1 C1 98.41(15) . . . . ?
N2 P1 N1 C1 -165.44(15) . . . . ?
O1 P1 N2 C25 -125.13(15) . . . . ?
N1 P1 N2 C25 137.62(16) . . . . ?
O1 P1 N2 P2 50.37(9) . . . . ?
N1 P1 N2 P2 -46.88(9) . . . . ?
C49 P2 N2 C25 -137.48(16) . . . . ?
C50 P2 N2 C25 134.25(16) . . . . ?
C49 P2 N2 P1 47.16(9) . . . . ?
C50 P2 N2 P1 -41.10(9) . . . . ?
C49 N1 C1 C6 -111.1(2) . . . . ?
P1 N1 C1 C6 83.2(2) . . . . ?
C49 N1 C1 C2 71.4(2) . . . . ?
P1 N1 C1 C2 -94.3(2) . . . . ?
C6 C1 C2 C3 3.8(3) . . . . ?
N1 C1 C2 C3 -178.82(18) . . . . ?
C6 C1 C2 C7 -172.50(19) . . . . ?
N1 C1 C2 C7 4.9(3) . . . . ?
C1 C2 C3 C4 -3.7(3) . . . . ?
C7 C2 C3 C4 172.8(2) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C16 180.0(2) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
N1 C1 C6 C5 -179.26(18) . . . . ?
C2 C1 C6 C16 177.86(19) . . . . ?
N1 C1 C6 C16 0.4(3) . . . . ?
C3 C2 C7 C12 78.0(3) . . . . ?
C1 C2 C7 C12 -105.6(2) . . . . ?
C3 C2 C7 C8 -95.3(2) . . . . ?
C1 C2 C7 C8 81.0(3) . . . . ?
C12 C7 C8 C9 7.0(3) . . . . ?
C2 C7 C8 C9 -179.55(18) . . . . ?
C12 C7 C8 C13 -169.8(2) . . . . ?
C2 C7 C8 C13 3.6(3) . . . . ?
C7 C8 C9 C10 -2.0(3) . . . . ?
C13 C8 C9 C10 175.0(2) . . . . ?
C8 C9 C10 C11 -2.6(3) . . . . ?
C8 C9 C10 C14 178.9(2) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C14 C10 C11 C12 -179.4(3) . . . . ?
C10 C11 C12 C7 2.9(4) . . . . ?
C10 C11 C12 C15 -172.9(2) . . . . ?
C8 C7 C12 C11 -7.5(3) . . . . ?
C2 C7 C12 C11 179.3(2) . . . . ?
C8 C7 C12 C15 168.2(2) . . . . ?
C2 C7 C12 C15 -5.1(3) . . . . ?
C5 C6 C16 C21 -87.7(2) . . . . ?
C1 C6 C16 C21 92.6(2) . . . . ?
C5 C6 C16 C17 85.0(3) . . . . ?
C1 C6 C16 C17 -94.7(2) . . . . ?
C21 C16 C17 C18 -4.8(3) . . . . ?
C6 C16 C17 C18 -177.51(19) . . . . ?
C21 C16 C17 C22 171.7(2) . . . . ?
C6 C16 C17 C22 -1.0(3) . . . . ?
C16 C17 C18 C19 3.9(3) . . . . ?
C22 C17 C18 C19 -172.6(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C19 C23 -179.5(2) . . . . ?
C18 C19 C20 C21 -3.7(3) . . . . ?
C23 C19 C20 C21 176.1(2) . . . . ?
C19 C20 C21 C16 2.8(3) . . . . ?
C19 C20 C21 C24 -177.3(2) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C6 C16 C21 C20 174.25(19) . . . . ?
C17 C16 C21 C24 -178.4(2) . . . . ?
C6 C16 C21 C24 -5.7(3) . . . . ?
P1 N2 C25 C30 -149.18(15) . . . . ?
P2 N2 C25 C30 36.4(3) . . . . ?
P1 N2 C25 C26 32.0(2) . . . . ?
P2 N2 C25 C26 -142.44(16) . . . . ?
C30 C25 C26 C27 6.0(3) . . . . ?
N2 C25 C26 C27 -175.12(18) . . . . ?
C30 C25 C26 C31 -168.35(17) . . . . ?
N2 C25 C26 C31 10.5(3) . . . . ?
C25 C26 C27 C28 -2.4(3) . . . . ?
C31 C26 C27 C28 172.4(2) . . . . ?
C26 C27 C28 C29 -2.0(3) . . . . ?
C27 C28 C29 C30 2.6(3) . . . . ?
C28 C29 C30 C25 1.1(3) . . . . ?
C28 C29 C30 C40 -175.2(2) . . . . ?
C26 C25 C30 C29 -5.4(3) . . . . ?
N2 C25 C30 C29 175.77(17) . . . . ?
C26 C25 C30 C40 170.62(17) . . . . ?
N2 C25 C30 C40 -8.2(3) . . . . ?
C27 C26 C31 C36 71.1(3) . . . . ?
C25 C26 C31 C36 -114.4(2) . . . . ?
C27 C26 C31 C32 -103.6(2) . . . . ?
C25 C26 C31 C32 70.9(3) . . . . ?
C36 C31 C32 C33 4.2(3) . . . . ?
C26 C31 C32 C33 178.97(17) . . . . ?
C36 C31 C32 C37 -173.13(18) . . . . ?
C26 C31 C32 C37 1.6(3) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C37 C32 C33 C34 175.9(2) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C32 C33 C34 C38 179.8(2) . . . . ?
C33 C34 C35 C36 1.8(3) . . . . ?
C38 C34 C35 C36 -179.6(2) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C34 C35 C36 C39 -179.6(2) . . . . ?
C32 C31 C36 C35 -4.0(3) . . . . ?
C26 C31 C36 C35 -178.63(18) . . . . ?
C32 C31 C36 C39 176.5(2) . . . . ?
C26 C31 C36 C39 1.9(3) . . . . ?
C29 C30 C40 C45 -96.3(2) . . . . ?
C25 C30 C40 C45 87.6(2) . . . . ?
C29 C30 C40 C41 78.1(2) . . . . ?
C25 C30 C40 C41 -98.0(2) . . . . ?
C45 C40 C41 C42 -0.5(3) . . . . ?
C30 C40 C41 C42 -174.99(17) . . . . ?
C45 C40 C41 C46 -178.36(19) . . . . ?
C30 C40 C41 C46 7.1(3) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C46 C41 C42 C43 176.6(2) . . . . ?
C41 C42 C43 C44 1.9(3) . . . . ?
C41 C42 C43 C47 -178.0(2) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C47 C43 C44 C45 179.2(2) . . . . ?
C41 C40 C45 C44 1.6(3) . . . . ?
C30 C40 C45 C44 175.94(18) . . . . ?
C41 C40 C45 C48 -177.8(2) . . . . ?
C30 C40 C45 C48 -3.5(3) . . . . ?
C43 C44 C45 C40 -1.0(3) . . . . ?
C43 C44 C45 C48 178.4(2) . . . . ?
C1 N1 C49 S1 10.4(3) . . . . ?
P1 N1 C49 S1 177.01(12) . . . . ?
C1 N1 C49 P2 -164.99(14) . . . . ?
P1 N1 C49 P2 1.65(17) . . . . ?
N2 P2 C49 N1 -29.76(14) . . . . ?
C50 P2 C49 N1 62.33(14) . . . . ?
N2 P2 C49 S1 154.43(12) . . . . ?
C50 P2 C49 S1 -113.49(12) . . . . ?
P1 O1 C50 C51 141.48(13) . . . . ?
P1 O1 C50 P2 13.54(15) . . . . ?
O1 C50 C51 C56 -167.96(17) . . . . ?
P2 C50 C51 C56 -45.9(2) . . . . ?
O1 C50 C51 C52 16.3(2) . . . . ?
P2 C50 C51 C52 138.36(17) . . . . ?
C56 C51 C52 C53 1.7(3) . . . . ?
C50 C51 C52 C53 177.53(19) . . . . ?
C51 C52 C53 C54 -1.0(3) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
C53 C54 C55 C56 1.3(4) . . . . ?
C52 C51 C56 C55 -0.9(3) . . . . ?
C50 C51 C56 C55 -176.8(2) . . . . ?
C54 C55 C56 C51 -0.6(4) . . . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_is_hb330
_database_code_depnum_ccdc_archive 'CCDC 2153624'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.965(C50 H50 N2 P2 S3), 0.035(C49 H50 N2 P2 S2), 0.5(C6 H14)'
_chemical_formula_sum            'C52.96 H57 N2 P2 S2.96'
_chemical_formula_weight         878.25

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'
P P 0.1023 0.0942 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3291(4)
_cell_length_b                   33.4090(12)
_cell_length_c                   12.5659(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.8100(10)
_cell_angle_gamma                90
_cell_volume                     4731.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9482
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      32.53

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7143
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165506
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13782
_reflns_number_gt                10507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+3.2673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13782
_refine_ls_number_parameters     579
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
N1A N 0.40223(17) 0.36448(6) 0.50989(14) 0.0141(3) Uani 0.9645(9) 1 d . U P A 1
P1A P 0.28640(3) 0.37709(2) 0.41304(3) 0.01396(8) Uani 0.9645(9) 1 d . . P A 1
P2A P 0.36603(3) 0.38005(2) 0.63214(3) 0.01381(8) Uani 0.9645(9) 1 d . . P A 1
S3A S 0.33223(3) 0.44218(2) 0.58231(3) 0.01885(8) Uani 0.9645(9) 1 d . . P A 1
S1A S 0.21029(4) 0.46201(2) 0.36737(4) 0.03165(11) Uani 0.9645(9) 1 d . . P A 1
S2A S 0.03645(3) 0.35352(2) 0.45194(3) 0.02127(9) Uani 0.9645(9) 1 d . . P A 1
C49A C 0.27527(13) 0.43069(5) 0.45395(13) 0.0179(3) Uani 0.9645(9) 1 d . . P A
1
C50A C 0.17268(12) 0.36255(4) 0.50211(11) 0.0140(3) Uani 0.9645(9) 1 d . . P A
1
N1B N 0.387(7) 0.370(2) 0.492(6) 0.019(3) Uiso 0.0355(9) 1 d . U P A 2
P1B P 0.1847(16) 0.4080(6) 0.5287(15) 0.050(4) Uiso 0.0355(9) 1 d . U P A 2
P2B P 0.3093(13) 0.3356(5) 0.5716(12) 0.036(2) Uiso 0.0355(9) 1 d . U P A 2
S2B S 0.353(2) 0.4355(7) 0.3718(18) 0.067(5) Uiso 0.0355(9) 1 d . U P A 2
S3B S 0.1599(18) 0.3228(6) 0.4444(17) 0.061(5) Uiso 0.0355(9) 1 d . U P A 2
C50B C 0.300(4) 0.4072(16) 0.449(4) 0.025(3) Uiso 0.0355(9) 1 d . U P A 2
N2 N 0.21878(10) 0.36273(4) 0.60762(9) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.51691(12) 0.35102(4) 0.48570(11) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.52677(12) 0.32734(4) 0.39378(12) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.63743(13) 0.31265(5) 0.37431(13) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.6436 0.2964 0.3130 0.027 Uiso 1 1 calc R U . . .
C4 C 0.73848(14) 0.32097(6) 0.44140(14) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.8130 0.3102 0.4273 0.034 Uiso 1 1 calc R U . . .
C5 C 0.72975(14) 0.34521(5) 0.52961(14) 0.0257(3) Uani 1 1 d . . . . .
H5 H 0.7993 0.3514 0.5754 0.031 Uiso 1 1 calc R U . . .
C6 C 0.62065(13) 0.36076(5) 0.55267(12) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.42513(12) 0.31743(4) 0.31262(11) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.34486(13) 0.28722(4) 0.33287(12) 0.0163(3) Uani 1 1 d . . . . .
C9 C 0.25205(14) 0.27843(5) 0.25503(13) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.1964 0.2583 0.2692 0.026 Uiso 1 1 calc R U . . .
C10 C 0.23842(14) 0.29817(5) 0.15723(13) 0.0238(3) Uani 1 1 d . . . . .
C11 C 0.31923(14) 0.32798(5) 0.13873(12) 0.0232(3) Uani 1 1 d . . . . .
H11 H 0.3103 0.3420 0.0726 0.028 Uiso 1 1 calc R U . . .
C12 C 0.41286(13) 0.33792(4) 0.21434(12) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.35623(15) 0.26488(5) 0.43732(13) 0.0230(3) Uani 1 1 d . . . . .
H13A H 0.3092 0.2402 0.4297 0.035 Uiso 1 1 calc R U . . .
H13B H 0.3272 0.2817 0.4930 0.035 Uiso 1 1 calc R U . . .
H13C H 0.4397 0.2582 0.4574 0.035 Uiso 1 1 calc R U . . .
C14 C 0.14066(17) 0.28652(7) 0.07269(15) 0.0401(5) Uani 1 1 d . . . . .
H14A H 0.1162 0.3100 0.0291 0.060 Uiso 1 1 calc R U . . .
H14B H 0.0728 0.2763 0.1070 0.060 Uiso 1 1 calc R U . . .
H14C H 0.1694 0.2657 0.0269 0.060 Uiso 1 1 calc R U . . .
C15 C 0.49462(17) 0.37200(5) 0.19311(15) 0.0307(4) Uani 1 1 d . . . . .
H15A H 0.4746 0.3820 0.1202 0.046 Uiso 1 1 calc R U . . .
H15B H 0.5769 0.3625 0.2011 0.046 Uiso 1 1 calc R U . . .
H15C H 0.4855 0.3936 0.2443 0.046 Uiso 1 1 calc R U . . .
C16 C 0.62123(12) 0.38775(5) 0.64758(12) 0.0187(3) Uani 1 1 d . . . . .
C17 C 0.63402(13) 0.37118(5) 0.75115(13) 0.0231(3) Uani 1 1 d . . . . .
C18 C 0.63519(15) 0.39651(6) 0.83859(14) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.6431 0.3854 0.9085 0.036 Uiso 1 1 calc R U . . .
C19 C 0.62507(16) 0.43775(6) 0.82647(15) 0.0332(4) Uani 1 1 d . . . . .
C20 C 0.61717(15) 0.45365(5) 0.72407(15) 0.0297(4) Uani 1 1 d . . . . .
H20 H 0.6116 0.4818 0.7151 0.036 Uiso 1 1 calc R U . . .
C21 C 0.61713(13) 0.42924(5) 0.63344(13) 0.0225(3) Uani 1 1 d . . . . .
C22 C 0.64398(16) 0.32664(6) 0.76629(15) 0.0321(4) Uani 1 1 d . . . . .
H22A H 0.5784 0.3134 0.7231 0.048 Uiso 1 1 calc R U . . .
H22B H 0.6405 0.3201 0.8419 0.048 Uiso 1 1 calc R U . . .
H22C H 0.7196 0.3174 0.7437 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6236(2) 0.46473(8) 0.92299(18) 0.0496(6) Uani 1 1 d . . . . .
H23A H 0.6003 0.4918 0.8995 0.074 Uiso 1 1 calc R U . . .
H23B H 0.7029 0.4655 0.9621 0.074 Uiso 1 1 calc R U . . .
H23C H 0.5666 0.4544 0.9699 0.074 Uiso 1 1 calc R U . . .
C24 C 0.61661(16) 0.44758(5) 0.52376(15) 0.0298(4) Uani 1 1 d . . . . .
H24A H 0.6956 0.4450 0.4991 0.045 Uiso 1 1 calc R U . . .
H24B H 0.5956 0.4760 0.5271 0.045 Uiso 1 1 calc R U . . .
H24C H 0.5583 0.4337 0.4738 0.045 Uiso 1 1 calc R U . . .
C25 C 0.14153(12) 0.35425(4) 0.69133(11) 0.0163(3) Uani 1 1 d . . . . .
C26 C 0.11476(13) 0.31434(5) 0.71443(12) 0.0180(3) Uani 1 1 d . . . . .
C27 C 0.02696(14) 0.30687(5) 0.78261(13) 0.0237(3) Uani 1 1 d . . . . .
H27 H 0.0070 0.2800 0.7978 0.028 Uiso 1 1 calc R U . . .
C28 C -0.03130(15) 0.33780(5) 0.82831(13) 0.0268(3) Uani 1 1 d . . . . .
H28 H -0.0938 0.3323 0.8712 0.032 Uiso 1 1 calc R U . . .
C29 C 0.00202(14) 0.37676(5) 0.81111(13) 0.0257(3) Uani 1 1 d . . . . .
H29 H -0.0355 0.3979 0.8454 0.031 Uiso 1 1 calc R U . . .
C30 C 0.08987(13) 0.38580(5) 0.74422(12) 0.0195(3) Uani 1 1 d . . . . .
C31 C 0.17898(14) 0.27809(5) 0.67972(12) 0.0203(3) Uani 1 1 d . . . . .
C32 C 0.29096(15) 0.26926(5) 0.73344(13) 0.0248(3) Uani 1 1 d . . . . .
C33 C 0.34403(17) 0.23277(5) 0.71386(15) 0.0328(4) Uani 1 1 d . . . . .
H33 H 0.4208 0.2271 0.7482 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2879(2) 0.20437(5) 0.64545(16) 0.0382(5) Uani 1 1 d . . . . .
C35 C 0.17703(19) 0.21354(5) 0.59497(15) 0.0345(4) Uani 1 1 d . . . . .
H35 H 0.1378 0.1944 0.5481 0.041 Uiso 1 1 calc R U . . .
C36 C 0.12084(16) 0.24984(5) 0.61040(13) 0.0261(3) Uani 1 1 d . . . . .
C37 C 0.34820(16) 0.29676(6) 0.81850(15) 0.0312(4) Uani 1 1 d . . . . .
H37A H 0.3583 0.3234 0.7878 0.047 Uiso 1 1 calc R U . . .
H37B H 0.4259 0.2860 0.8459 0.047 Uiso 1 1 calc R U . . .
H37C H 0.2977 0.2988 0.8771 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3443(3) 0.16409(6) 0.6304(2) 0.0570(7) Uani 1 1 d . . . . .
H38A H 0.3908 0.1652 0.5688 0.085 Uiso 1 1 calc R U . . .
H38B H 0.2823 0.1437 0.6179 0.085 Uiso 1 1 calc R U . . .
H38C H 0.3966 0.1572 0.6947 0.085 Uiso 1 1 calc R U . . .
C39 C -0.00149(19) 0.25700(6) 0.55517(16) 0.0374(4) Uani 1 1 d . . . . .
H39A H 0.0044 0.2643 0.4803 0.056 Uiso 1 1 calc R U . . .
H39B H -0.0395 0.2788 0.5911 0.056 Uiso 1 1 calc R U . . .
H39C H -0.0490 0.2326 0.5582 0.056 Uiso 1 1 calc R U . . .
C40 C 0.12774(14) 0.42869(5) 0.74055(13) 0.0214(3) Uani 1 1 d . . . . .
C41 C 0.06152(15) 0.45621(5) 0.67479(14) 0.0258(3) Uani 1 1 d . . . . .
C42 C 0.09598(16) 0.49635(5) 0.67802(15) 0.0313(4) Uani 1 1 d . . . . .
H42 H 0.0518 0.5151 0.6332 0.038 Uiso 1 1 calc R U . . .
C43 C 0.19327(18) 0.50968(5) 0.74509(15) 0.0338(4) Uani 1 1 d . . . . .
C44 C 0.25491(17) 0.48213(6) 0.81144(15) 0.0320(4) Uani 1 1 d . . . . .
H44 H 0.3206 0.4910 0.8585 0.038 Uiso 1 1 calc R U . . .
C45 C 0.22404(15) 0.44173(5) 0.81173(13) 0.0254(3) Uani 1 1 d . . . . .
C46 C -0.04627(17) 0.44322(6) 0.60312(17) 0.0361(4) Uani 1 1 d . . . . .
H46A H -0.0775 0.4660 0.5599 0.054 Uiso 1 1 calc R U . . .
H46B H -0.1071 0.4335 0.6469 0.054 Uiso 1 1 calc R U . . .
H46C H -0.0243 0.4217 0.5559 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2288(2) 0.55327(6) 0.7460(2) 0.0490(6) Uani 1 1 d . . . . .
H47A H 0.3086 0.5558 0.7229 0.074 Uiso 1 1 calc R U . . .
H47B H 0.2286 0.5640 0.8186 0.074 Uiso 1 1 calc R U . . .
H47C H 0.1723 0.5683 0.6970 0.074 Uiso 1 1 calc R U . . .
C48 C 0.29259(16) 0.41362(6) 0.88948(14) 0.0318(4) Uani 1 1 d . . . . .
H48A H 0.2412 0.3914 0.9066 0.048 Uiso 1 1 calc R U . . .
H48B H 0.3198 0.4282 0.9552 0.048 Uiso 1 1 calc R U . . .
H48C H 0.3613 0.4031 0.8571 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0707(2) 0.41529(7) 0.10869(19) 0.0505(6) Uani 1 1 d . . . . .
H51A H 0.0722 0.4002 0.0420 0.076 Uiso 1 1 calc R U . . .
H51B H -0.0052 0.4109 0.1379 0.076 Uiso 1 1 calc R U . . .
H51C H 0.1357 0.4063 0.1605 0.076 Uiso 1 1 calc R U . . .
C52 C 0.0855(2) 0.45963(7) 0.08640(18) 0.0453(5) Uani 1 1 d . . . . .
H52A H 0.0863 0.4743 0.1549 0.054 Uiso 1 1 calc R U . . .
H52B H 0.1638 0.4636 0.0596 0.054 Uiso 1 1 calc R U . . .
C53 C -0.00603(19) 0.47785(6) 0.00887(16) 0.0374(4) Uani 1 1 d . . . . .
H53A H -0.0848 0.4727 0.0337 0.045 Uiso 1 1 calc R U . . .
H53B H -0.0042 0.4641 -0.0607 0.045 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
N1A C1 1.436(2) . ?
N1A P2A 1.711(2) . ?
N1A P1A 1.7486(15) . ?
P1A C50A 1.8549(15) . ?
P1A C49A 1.8708(16) . ?
P2A N2 1.7631(12) . ?
P2A S3A 2.1904(5) . ?
S3A C49A 1.7189(17) . ?
S1A C49A 1.6305(16) . ?
S2A C50A 1.6350(15) . ?
C50A N2 1.3749(18) . ?
N1B C1 1.62(7) . ?
N1B C50B 1.63(8) . ?
N1B P2B 1.82(8) . ?
P1B C50B 1.72(5) . ?
P1B N2 1.829(19) . ?
P2B N2 1.473(15) . ?
P2B S3B 2.25(3) . ?
S2B C50B 1.53(5) . ?
N2 C25 1.4626(18) . ?
C1 C6 1.4125(19) . ?
C1 C2 1.4136(19) . ?
C2 C3 1.391(2) . ?
C2 C7 1.496(2) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.495(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.407(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.504(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 C14 1.506(2) . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.509(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(2) . ?
C16 C17 1.408(2) . ?
C17 C18 1.386(2) . ?
C17 C22 1.503(2) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C23 1.513(2) . ?
C20 C21 1.401(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.508(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(2) . ?
C25 C30 1.405(2) . ?
C26 C27 1.399(2) . ?
C26 C31 1.500(2) . ?
C27 C28 1.382(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.498(2) . ?
C31 C36 1.403(2) . ?
C31 C32 1.407(2) . ?
C32 C33 1.392(2) . ?
C32 C37 1.506(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 C38 1.510(3) . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.402(2) . ?
C40 C45 1.408(2) . ?
C41 C42 1.396(2) . ?
C41 C46 1.506(3) . ?
C42 C43 1.391(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(3) . ?
C43 C47 1.511(3) . ?
C44 C45 1.394(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.512(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 C52 1.520(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.480(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C53 1.505(4) 3_565 ?
C53 H53A 0.9900 . ?
C53 H53B 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
C1 N1A P2A 126.13(12) . . ?
C1 N1A P1A 124.01(14) . . ?
P2A N1A P1A 108.69(10) . . ?
N1A P1A C50A 92.01(8) . . ?
N1A P1A C49A 96.09(9) . . ?
C50A P1A C49A 90.84(7) . . ?
N1A P2A N2 92.97(8) . . ?
N1A P2A S3A 94.72(6) . . ?
N2 P2A S3A 97.24(4) . . ?
C49A S3A P2A 95.45(6) . . ?
S1A C49A S3A 125.74(10) . . ?
S1A C49A P1A 117.99(9) . . ?
S3A C49A P1A 116.24(9) . . ?
N2 C50A S2A 128.63(11) . . ?
N2 C50A P1A 111.19(10) . . ?
S2A C50A P1A 120.12(8) . . ?
C1 N1B C50B 144(5) . . ?
C1 N1B P2B 105(3) . . ?
C50B N1B P2B 111(5) . . ?
C50B P1B N2 99.7(19) . . ?
N2 P2B N1B 100(2) . . ?
N2 P2B S3B 80.7(8) . . ?
N1B P2B S3B 96(2) . . ?
S2B C50B N1B 114(4) . . ?
S2B C50B P1B 137(4) . . ?
N1B C50B P1B 107(4) . . ?
C50A N2 C25 119.74(12) . . ?
C25 N2 P2B 126.0(6) . . ?
C50A N2 P2A 115.49(10) . . ?
C25 N2 P2A 124.22(9) . . ?
C25 N2 P1B 116.2(6) . . ?
P2B N2 P1B 117.2(8) . . ?
C6 C1 C2 119.07(13) . . ?
C6 C1 N1A 121.18(14) . . ?
C2 C1 N1A 119.75(14) . . ?
C6 C1 N1B 126(3) . . ?
C2 C1 N1B 114(3) . . ?
C3 C2 C1 119.24(13) . . ?
C3 C2 C7 116.55(13) . . ?
C1 C2 C7 124.19(12) . . ?
C4 C3 C2 121.89(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.02(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.31(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.40(13) . . ?
C5 C6 C16 117.19(13) . . ?
C1 C6 C16 123.40(13) . . ?
C8 C7 C12 120.17(13) . . ?
C8 C7 C2 120.36(13) . . ?
C12 C7 C2 119.45(13) . . ?
C9 C8 C7 118.86(14) . . ?
C9 C8 C13 120.01(14) . . ?
C7 C8 C13 121.12(13) . . ?
C10 C9 C8 121.97(14) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 118.20(14) . . ?
C11 C10 C14 121.17(16) . . ?
C9 C10 C14 120.60(16) . . ?
C10 C11 C12 121.81(15) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.98(14) . . ?
C11 C12 C15 119.92(14) . . ?
C7 C12 C15 120.98(14) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.42(14) . . ?
C21 C16 C6 119.97(14) . . ?
C17 C16 C6 119.47(14) . . ?
C18 C17 C16 118.99(16) . . ?
C18 C17 C22 120.64(16) . . ?
C16 C17 C22 120.37(15) . . ?
C17 C18 C19 121.63(17) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 118.58(16) . . ?
C20 C19 C23 120.72(19) . . ?
C18 C19 C23 120.70(19) . . ?
C19 C20 C21 121.75(17) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 118.47(16) . . ?
C16 C21 C24 121.08(14) . . ?
C20 C21 C24 120.42(16) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.37(13) . . ?
C26 C25 N2 119.36(13) . . ?
C30 C25 N2 120.19(13) . . ?
C27 C26 C25 118.54(14) . . ?
C27 C26 C31 115.45(14) . . ?
C25 C26 C31 125.81(13) . . ?
C28 C27 C26 121.33(15) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.41(15) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.38(15) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.55(15) . . ?
C29 C30 C40 116.64(14) . . ?
C25 C30 C40 124.67(13) . . ?
C36 C31 C32 120.05(15) . . ?
C36 C31 C26 120.85(14) . . ?
C32 C31 C26 118.05(14) . . ?
C33 C32 C31 118.92(17) . . ?
C33 C32 C37 119.81(16) . . ?
C31 C32 C37 121.02(15) . . ?
C34 C33 C32 121.89(18) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.02(17) . . ?
C35 C34 C38 121.1(2) . . ?
C33 C34 C38 120.9(2) . . ?
C34 C35 C36 122.39(18) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.69(17) . . ?
C35 C36 C39 119.14(17) . . ?
C31 C36 C39 122.14(16) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.37(15) . . ?
C41 C40 C30 120.51(14) . . ?
C45 C40 C30 118.84(15) . . ?
C42 C41 C40 118.78(16) . . ?
C42 C41 C46 120.11(16) . . ?
C40 C41 C46 121.10(16) . . ?
C43 C42 C41 121.82(18) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 118.21(17) . . ?
C44 C43 C47 121.29(19) . . ?
C42 C43 C47 120.5(2) . . ?
C43 C44 C45 122.31(17) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C40 118.44(17) . . ?
C44 C45 C48 119.36(16) . . ?
C40 C45 C48 122.18(15) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C51 116.1(2) . . ?
C53 C52 H52A 108.3 . . ?
C51 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C52 C53 C53 115.7(2) . 3_565 ?
C52 C53 H53A 108.4 . . ?
C53 C53 H53A 108.4 3_565 . ?
C52 C53 H53B 108.4 . . ?
C53 C53 H53B 108.4 3_565 . ?
H53A C53 H53B 107.4 . . ?

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 N1A P1A C50A 151.00(17) . . . . ?
P2A N1A P1A C50A -40.70(11) . . . . ?
C1 N1A P1A C49A -117.93(17) . . . . ?
P2A N1A P1A C49A 50.37(12) . . . . ?
C1 N1A P2A N2 -148.79(17) . . . . ?
P1A N1A P2A N2 43.22(11) . . . . ?
C1 N1A P2A S3A 113.69(16) . . . . ?
P1A N1A P2A S3A -54.30(10) . . . . ?
P2A S3A C49A S1A 170.75(10) . . . . ?
P2A S3A C49A P1A -7.58(8) . . . . ?
N1A P1A C49A S1A 160.11(11) . . . . ?
C50A P1A C49A S1A -107.78(10) . . . . ?
N1A P1A C49A S3A -21.42(11) . . . . ?
C50A P1A C49A S3A 70.69(9) . . . . ?
N1A P1A C50A N2 21.36(12) . . . . ?
C49A P1A C50A N2 -74.76(11) . . . . ?
N1A P1A C50A S2A -161.32(11) . . . . ?
C49A P1A C50A S2A 102.55(10) . . . . ?
C1 N1B P2B N2 158(3) . . . . ?
C50B N1B P2B N2 -25(5) . . . . ?
C1 N1B P2B S3B -121(3) . . . . ?
C50B N1B P2B S3B 57(4) . . . . ?
C1 N1B C50B S2B 2(11) . . . . ?
P2B N1B C50B S2B -174(3) . . . . ?
C1 N1B C50B P1B -166(8) . . . . ?
P2B N1B C50B P1B 18(5) . . . . ?
N2 P1B C50B S2B -169(4) . . . . ?
N2 P1B C50B N1B -6(4) . . . . ?
S2A C50A N2 C25 -0.4(2) . . . . ?
P1A C50A N2 C25 176.63(10) . . . . ?
S2A C50A N2 P2A -172.26(9) . . . . ?
P1A C50A N2 P2A 4.76(13) . . . . ?
N1B P2B N2 C25 -168(2) . . . . ?
S3B P2B N2 C25 97.7(7) . . . . ?
N1B P2B N2 P1B 21(3) . . . . ?
S3B P2B N2 P1B -73.0(10) . . . . ?
N1A P2A N2 C50A -29.13(12) . . . . ?
S3A P2A N2 C50A 66.02(10) . . . . ?
N1A P2A N2 C25 159.41(12) . . . . ?
S3A P2A N2 C25 -105.44(11) . . . . ?
C50B P1B N2 C25 176.5(17) . . . . ?
C50B P1B N2 P2B -12(2) . . . . ?
P2A N1A C1 C6 -19.9(2) . . . . ?
P1A N1A C1 C6 146.32(15) . . . . ?
P2A N1A C1 C2 159.61(14) . . . . ?
P1A N1A C1 C2 -34.1(2) . . . . ?
C50B N1B C1 C6 88(9) . . . . ?
P2B N1B C1 C6 -96(4) . . . . ?
C50B N1B C1 C2 -82(9) . . . . ?
P2B N1B C1 C2 94(3) . . . . ?
C6 C1 C2 C3 3.0(2) . . . . ?
N1A C1 C2 C3 -176.51(15) . . . . ?
N1B C1 C2 C3 173(3) . . . . ?
C6 C1 C2 C7 -175.49(14) . . . . ?
N1A C1 C2 C7 5.0(2) . . . . ?
N1B C1 C2 C7 -5(3) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C7 C2 C3 C4 177.71(16) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C16 -177.94(16) . . . . ?
C2 C1 C6 C5 -3.1(2) . . . . ?
N1A C1 C6 C5 176.43(16) . . . . ?
N1B C1 C6 C5 -172(3) . . . . ?
C2 C1 C6 C16 175.84(14) . . . . ?
N1A C1 C6 C16 -4.6(2) . . . . ?
N1B C1 C6 C16 7(3) . . . . ?
C3 C2 C7 C8 102.38(17) . . . . ?
C1 C2 C7 C8 -79.05(19) . . . . ?
C3 C2 C7 C12 -75.74(19) . . . . ?
C1 C2 C7 C12 102.82(17) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C2 C7 C8 C9 -179.25(13) . . . . ?
C12 C7 C8 C13 179.97(13) . . . . ?
C2 C7 C8 C13 1.9(2) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
C13 C8 C9 C10 -179.70(14) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C8 C9 C10 C14 176.91(16) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
C14 C10 C11 C12 -177.28(16) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C10 C11 C12 C15 -176.73(15) . . . . ?
C8 C7 C12 C11 0.8(2) . . . . ?
C2 C7 C12 C11 178.90(13) . . . . ?
C8 C7 C12 C15 176.82(14) . . . . ?
C2 C7 C12 C15 -5.0(2) . . . . ?
C5 C6 C16 C21 99.91(18) . . . . ?
C1 C6 C16 C21 -79.1(2) . . . . ?
C5 C6 C16 C17 -75.82(19) . . . . ?
C1 C6 C16 C17 105.22(18) . . . . ?
C21 C16 C17 C18 3.9(2) . . . . ?
C6 C16 C17 C18 179.60(14) . . . . ?
C21 C16 C17 C22 -177.22(15) . . . . ?
C6 C16 C17 C22 -1.5(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C22 C17 C18 C19 -179.44(16) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C17 C18 C19 C23 178.51(17) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C23 C19 C20 C21 -179.33(17) . . . . ?
C17 C16 C21 C20 -4.7(2) . . . . ?
C6 C16 C21 C20 179.66(14) . . . . ?
C17 C16 C21 C24 173.41(14) . . . . ?
C6 C16 C21 C24 -2.3(2) . . . . ?
C19 C20 C21 C16 2.2(2) . . . . ?
C19 C20 C21 C24 -175.93(16) . . . . ?
C50A N2 C25 C26 81.10(17) . . . . ?
P2B N2 C25 C26 -25.5(8) . . . . ?
P2A N2 C25 C26 -107.78(14) . . . . ?
P1B N2 C25 C26 145.3(7) . . . . ?
C50A N2 C25 C30 -95.69(17) . . . . ?
P2B N2 C25 C30 157.7(7) . . . . ?
P2A N2 C25 C30 75.43(16) . . . . ?
P1B N2 C25 C30 -31.4(7) . . . . ?
C30 C25 C26 C27 6.4(2) . . . . ?
N2 C25 C26 C27 -170.35(13) . . . . ?
C30 C25 C26 C31 -168.19(14) . . . . ?
N2 C25 C26 C31 15.0(2) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C31 C26 C27 C28 174.00(15) . . . . ?
C26 C27 C28 C29 -3.5(3) . . . . ?
C27 C28 C29 C30 3.1(3) . . . . ?
C28 C29 C30 C25 2.1(2) . . . . ?
C28 C29 C30 C40 -173.77(15) . . . . ?
C26 C25 C30 C29 -6.9(2) . . . . ?
N2 C25 C30 C29 169.85(14) . . . . ?
C26 C25 C30 C40 168.64(14) . . . . ?
N2 C25 C30 C40 -14.6(2) . . . . ?
C27 C26 C31 C36 68.96(19) . . . . ?
C25 C26 C31 C36 -116.27(17) . . . . ?
C27 C26 C31 C32 -99.32(17) . . . . ?
C25 C26 C31 C32 75.45(19) . . . . ?
C36 C31 C32 C33 2.1(2) . . . . ?
C26 C31 C32 C33 170.43(14) . . . . ?
C36 C31 C32 C37 -172.19(15) . . . . ?
C26 C31 C32 C37 -3.8(2) . . . . ?
C31 C32 C33 C34 -2.1(2) . . . . ?
C37 C32 C33 C34 172.24(16) . . . . ?
C32 C33 C34 C35 1.0(2) . . . . ?
C32 C33 C34 C38 -176.50(16) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C38 C34 C35 C36 177.56(17) . . . . ?
C34 C35 C36 C31 0.0(2) . . . . ?
C34 C35 C36 C39 -178.09(16) . . . . ?
C32 C31 C36 C35 -1.0(2) . . . . ?
C26 C31 C36 C35 -169.08(14) . . . . ?
C32 C31 C36 C39 176.97(15) . . . . ?
C26 C31 C36 C39 8.9(2) . . . . ?
C29 C30 C40 C41 -82.33(19) . . . . ?
C25 C30 C40 C41 102.06(18) . . . . ?
C29 C30 C40 C45 91.57(18) . . . . ?
C25 C30 C40 C45 -84.0(2) . . . . ?
C45 C40 C41 C42 2.7(2) . . . . ?
C30 C40 C41 C42 176.51(15) . . . . ?
C45 C40 C41 C46 -176.20(16) . . . . ?
C30 C40 C41 C46 -2.4(2) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C46 C41 C42 C43 178.41(17) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C41 C42 C43 C47 179.49(17) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C47 C43 C44 C45 -179.76(17) . . . . ?
C43 C44 C45 C40 1.0(3) . . . . ?
C43 C44 C45 C48 -177.67(16) . . . . ?
C41 C40 C45 C44 -2.9(2) . . . . ?
C30 C40 C45 C44 -176.84(14) . . . . ?
C41 C40 C45 C48 175.69(15) . . . . ?
C30 C40 C45 C48 1.8(2) . . . . ?
C51 C52 C53 C53 177.3(2) . . . 3_565 ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_is_al055
_database_code_depnum_ccdc_archive 'CCDC 2153626'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;

_vrf_PLAT910_is_al055            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: Obscured by the beamstop, removed (OMIT).
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H100 Mg2 N4 P4 S6, 2(C6 H6)'
_chemical_formula_sum            'C112 H112 Mg2 N4 P4 S6'
_chemical_formula_weight         1878.91

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'
P P 0.1023 0.0942 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.7772(8)
_cell_length_b                   26.1230(13)
_cell_length_c                   26.2318(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.283(2)
_cell_angle_gamma                90
_cell_volume                     10044.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9696
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             3968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            291304
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24260
_reflns_number_gt                14324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+14.3843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24260
_refine_ls_number_parameters     1263
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
S1 S 0.75211(5) 0.79409(3) 0.42291(3) 0.02250(16) Uani 1 1 d . . . . .
S2 S 0.49242(5) 0.80976(3) 0.46959(3) 0.02656(17) Uani 1 1 d . . . . .
S3 S 0.86102(5) 0.72123(3) 0.53479(3) 0.02229(16) Uani 1 1 d . . . . .
S4 S 1.12243(5) 0.69060(3) 0.49840(3) 0.02673(17) Uani 1 1 d . . . . .
P1 P 0.59869(5) 0.70552(3) 0.44193(3) 0.01950(16) Uani 1 1 d . . . . .
P2 P 0.53453(5) 0.79027(3) 0.39292(3) 0.02446(18) Uani 1 1 d . . . . .
P3 P 1.02455(5) 0.80303(3) 0.51509(3) 0.01891(16) Uani 1 1 d . . . . .
P4 P 1.07678(5) 0.71987(3) 0.57134(3) 0.02440(18) Uani 1 1 d . . . . .
Mg1 Mg 0.82017(7) 0.70834(4) 0.43947(4) 0.0238(2) Uani 1 1 d . . . . .
Mg2 Mg 0.79960(6) 0.80814(4) 0.51690(4) 0.0228(2) Uani 1 1 d . . . . .
N1 N 0.51833(16) 0.72590(9) 0.38950(8) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.66367(15) 0.82975(9) 0.51839(8) 0.0185(5) Uani 1 1 d . . . . .
N3 N 1.10018(15) 0.78351(9) 0.57017(8) 0.0197(5) Uani 1 1 d . . . . .
N4 N 0.95309(16) 0.68017(8) 0.44297(8) 0.0182(5) Uani 1 1 d . . . . .
C1 C 0.43380(19) 0.70298(11) 0.36846(10) 0.0221(6) Uani 1 1 d . . . . .
C2 C 0.3861(2) 0.72529(12) 0.32368(11) 0.0252(7) Uani 1 1 d . . . . .
C3 C 0.2999(2) 0.70685(13) 0.30530(11) 0.0320(8) Uani 1 1 d . . . . .
H3 H 0.2669 0.7224 0.2759 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2612(2) 0.66681(14) 0.32851(12) 0.0371(8) Uani 1 1 d . . . . .
H4 H 0.2012 0.6557 0.3162 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3107(2) 0.64284(13) 0.37019(12) 0.0324(8) Uani 1 1 d . . . . .
H5 H 0.2853 0.6139 0.3851 0.039 Uiso 1 1 calc R U . . .
S5 S 0.68692(5) 0.66282(3) 0.40515(3) 0.03012(19) Uani 1 1 d . . . . .
C6 C 0.3968(2) 0.66008(11) 0.39084(11) 0.0232(6) Uani 1 1 d . . . . .
S6 S 0.93767(5) 0.85226(3) 0.54601(3) 0.02942(18) Uani 1 1 d . . . . .
C7 C 0.4266(2) 0.76581(12) 0.29332(10) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.4974(2) 0.75253(12) 0.26446(10) 0.0267(7) Uani 1 1 d . . . . .
C9 C 0.5324(2) 0.79020(13) 0.23479(11) 0.0313(8) Uani 1 1 d . . . . .
H9 H 0.5806 0.7814 0.2156 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4999(2) 0.83976(13) 0.23219(11) 0.0318(8) Uani 1 1 d . . . . .
C11 C 0.4294(2) 0.85194(13) 0.26059(11) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.4059 0.8858 0.2591 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3925(2) 0.81591(13) 0.29111(11) 0.0291(7) Uani 1 1 d . . . . .
C13 C 0.5348(2) 0.69914(13) 0.26477(12) 0.0335(8) Uani 1 1 d . . . . .
H13A H 0.5728 0.6954 0.2370 0.050 Uiso 1 1 calc R U . . .
H13B H 0.4842 0.6746 0.2597 0.050 Uiso 1 1 calc R U . . .
H13C H 0.5717 0.6925 0.2978 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5367(3) 0.87911(15) 0.19833(13) 0.0437(9) Uani 1 1 d . . . . .
H14A H 0.5079 0.9123 0.2031 0.066 Uiso 1 1 calc R U . . .
H14B H 0.5233 0.8686 0.1623 0.066 Uiso 1 1 calc R U . . .
H14C H 0.6029 0.8821 0.2075 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3195(2) 0.83266(14) 0.32345(12) 0.0354(8) Uani 1 1 d . . . . .
H15A H 0.3026 0.8683 0.3154 0.053 Uiso 1 1 calc R U . . .
H15B H 0.3432 0.8298 0.3600 0.053 Uiso 1 1 calc R U . . .
H15C H 0.2657 0.8107 0.3159 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4458(2) 0.63106(11) 0.43554(11) 0.0244(7) Uani 1 1 d . . . . .
C17 C 0.5020(2) 0.58956(12) 0.42637(12) 0.0313(7) Uani 1 1 d . . . . .
C18 C 0.5478(2) 0.56379(13) 0.46804(14) 0.0407(9) Uani 1 1 d . . . . .
H18 H 0.5872 0.5363 0.4620 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5381(3) 0.57688(13) 0.51836(14) 0.0415(9) Uani 1 1 d . . . . .
C20 C 0.4778(2) 0.61576(12) 0.52628(12) 0.0330(8) Uani 1 1 d . . . . .
H20 H 0.4682 0.6241 0.5604 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4311(2) 0.64291(11) 0.48582(11) 0.0255(7) Uani 1 1 d . . . . .
C22 C 0.5135(2) 0.57317(14) 0.37242(13) 0.0421(9) Uani 1 1 d . . . . .
H22A H 0.5536 0.5432 0.3737 0.063 Uiso 1 1 calc R U . . .
H22B H 0.5405 0.6012 0.3547 0.063 Uiso 1 1 calc R U . . .
H22C H 0.4538 0.5644 0.3538 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5932(3) 0.54961(16) 0.56298(16) 0.0626(12) Uani 1 1 d . . . . .
H23A H 0.5577 0.5479 0.5920 0.094 Uiso 1 1 calc R U . . .
H23B H 0.6500 0.5685 0.5733 0.094 Uiso 1 1 calc R U . . .
H23C H 0.6077 0.5149 0.5525 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3689(2) 0.68622(12) 0.49601(12) 0.0310(7) Uani 1 1 d . . . . .
H24A H 0.3599 0.6861 0.5324 0.046 Uiso 1 1 calc R U . . .
H24B H 0.3099 0.6820 0.4747 0.046 Uiso 1 1 calc R U . . .
H24C H 0.3964 0.7188 0.4876 0.046 Uiso 1 1 calc R U . . .
C25 C 0.62251(19) 0.86356(11) 0.55258(10) 0.0194(6) Uani 1 1 d . . . . .
C26 C 0.6306(2) 0.85065(11) 0.60478(10) 0.0212(6) Uani 1 1 d . . . . .
C27 C 0.5919(2) 0.88357(12) 0.63808(11) 0.0274(7) Uani 1 1 d . . . . .
H27 H 0.5975 0.8758 0.6737 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5455(2) 0.92718(12) 0.61995(12) 0.0295(7) Uani 1 1 d . . . . .
H28 H 0.5175 0.9485 0.6428 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5403(2) 0.93966(12) 0.56827(12) 0.0277(7) Uani 1 1 d . . . . .
H29 H 0.5088 0.9698 0.5561 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5798(2) 0.90916(11) 0.53392(11) 0.0218(6) Uani 1 1 d . . . . .
C31 C 0.6838(2) 0.80469(11) 0.62376(10) 0.0215(6) Uani 1 1 d . . . . .
C32 C 0.6466(2) 0.75531(11) 0.61684(11) 0.0240(7) Uani 1 1 d . . . . .
C33 C 0.7018(2) 0.71339(12) 0.63246(11) 0.0275(7) Uani 1 1 d . . . . .
H33 H 0.6771 0.6799 0.6275 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7908(2) 0.71871(12) 0.65484(11) 0.0274(7) Uani 1 1 d . . . . .
C35 C 0.8251(2) 0.76774(12) 0.66295(11) 0.0276(7) Uani 1 1 d . . . . .
H35 H 0.8856 0.7720 0.6795 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7741(2) 0.81092(11) 0.64772(10) 0.0232(6) Uani 1 1 d . . . . .
C37 C 0.5492(2) 0.74646(13) 0.59334(13) 0.0344(8) Uani 1 1 d . . . . .
H37A H 0.5172 0.7266 0.6172 0.052 Uiso 1 1 calc R U . . .
H37B H 0.5487 0.7276 0.5610 0.052 Uiso 1 1 calc R U . . .
H37C H 0.5186 0.7795 0.5866 0.052 Uiso 1 1 calc R U . . .
C38 C 0.8505(2) 0.67263(13) 0.66806(13) 0.0392(8) Uani 1 1 d . . . . .
H38A H 0.8794 0.6753 0.7037 0.059 Uiso 1 1 calc R U . . .
H38B H 0.8978 0.6711 0.6450 0.059 Uiso 1 1 calc R U . . .
H38C H 0.8133 0.6415 0.6640 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8142(2) 0.86374(12) 0.65625(12) 0.0308(7) Uani 1 1 d . . . . .
H39A H 0.8789 0.8609 0.6699 0.046 Uiso 1 1 calc R U . . .
H39B H 0.7816 0.8823 0.6808 0.046 Uiso 1 1 calc R U . . .
H39C H 0.8082 0.8823 0.6235 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5812(2) 0.92595(10) 0.47923(11) 0.0224(6) Uani 1 1 d . . . . .
C41 C 0.5009(2) 0.92968(11) 0.44465(11) 0.0258(7) Uani 1 1 d . . . . .
C42 C 0.5073(2) 0.93905(11) 0.39320(11) 0.0288(7) Uani 1 1 d . . . . .
H42 H 0.4529 0.9398 0.3696 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5904(2) 0.94741(12) 0.37482(12) 0.0313(7) Uani 1 1 d . . . . .
C44 C 0.6681(2) 0.94802(12) 0.41020(12) 0.0310(7) Uani 1 1 d . . . . .
H44 H 0.7251 0.9559 0.3989 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6653(2) 0.93737(11) 0.46224(12) 0.0270(7) Uani 1 1 d . . . . .
C46 C 0.4071(2) 0.92553(13) 0.46166(13) 0.0321(7) Uani 1 1 d . . . . .
H46A H 0.3645 0.9111 0.4337 0.048 Uiso 1 1 calc R U . . .
H46B H 0.3862 0.9596 0.4705 0.048 Uiso 1 1 calc R U . . .
H46C H 0.4100 0.9032 0.4918 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5965(3) 0.95649(15) 0.31857(13) 0.0468(10) Uani 1 1 d . . . . .
H47A H 0.6549 0.9729 0.3147 0.070 Uiso 1 1 calc R U . . .
H47B H 0.5463 0.9788 0.3042 0.070 Uiso 1 1 calc R U . . .
H47C H 0.5923 0.9237 0.3003 0.070 Uiso 1 1 calc R U . . .
C48 C 0.7528(2) 0.94086(13) 0.49808(13) 0.0371(8) Uani 1 1 d . . . . .
H48A H 0.8011 0.9226 0.4832 0.056 Uiso 1 1 calc R U . . .
H48B H 0.7444 0.9253 0.5312 0.056 Uiso 1 1 calc R U . . .
H48C H 0.7700 0.9769 0.5033 0.056 Uiso 1 1 calc R U . . .
C49 C 0.64055(19) 0.77755(11) 0.43897(10) 0.0196(6) Uani 1 1 d . . . . .
C50 C 0.61047(18) 0.80723(10) 0.48218(10) 0.0176(6) Uani 1 1 d . . . . .
C51 C 1.18247(19) 0.80767(11) 0.59271(10) 0.0217(6) Uani 1 1 d . . . . .
C52 C 1.2203(2) 0.85024(12) 0.57035(10) 0.0241(7) Uani 1 1 d . . . . .
C53 C 1.3024(2) 0.87070(13) 0.59428(12) 0.0328(8) Uani 1 1 d . . . . .
H53 H 1.3280 0.8996 0.5794 0.039 Uiso 1 1 calc R U . . .
C54 C 1.3472(2) 0.85012(15) 0.63880(12) 0.0405(9) Uani 1 1 d . . . . .
H54 H 1.4036 0.8641 0.6540 0.049 Uiso 1 1 calc R U . . .
C55 C 1.3093(2) 0.80904(14) 0.66099(12) 0.0365(8) Uani 1 1 d . . . . .
H55 H 1.3400 0.7950 0.6918 0.044 Uiso 1 1 calc R U . . .
C56 C 1.2270(2) 0.78749(12) 0.63945(11) 0.0261(7) Uani 1 1 d . . . . .
C57 C 1.17978(19) 0.87618(11) 0.52179(10) 0.0214(6) Uani 1 1 d . . . . .
C58 C 1.19829(19) 0.85781(11) 0.47382(11) 0.0231(6) Uani 1 1 d . . . . .
C59 C 1.1650(2) 0.88443(12) 0.42977(11) 0.0254(7) Uani 1 1 d . . . . .
H59 H 1.1779 0.8720 0.3974 0.030 Uiso 1 1 calc R U . . .
C60 C 1.1137(2) 0.92848(12) 0.43144(11) 0.0283(7) Uani 1 1 d . . . . .
C61 C 1.0977(2) 0.94678(12) 0.47917(12) 0.0305(7) Uani 1 1 d . . . . .
H61 H 1.0630 0.9772 0.4809 0.037 Uiso 1 1 calc R U . . .
C62 C 1.1309(2) 0.92178(12) 0.52458(11) 0.0267(7) Uani 1 1 d . . . . .
C63 C 1.2535(2) 0.80995(12) 0.47078(11) 0.0265(7) Uani 1 1 d . . . . .
H63A H 1.2736 0.8075 0.4367 0.040 Uiso 1 1 calc R U . . .
H63B H 1.2161 0.7801 0.4766 0.040 Uiso 1 1 calc R U . . .
H63C H 1.3069 0.8110 0.4970 0.040 Uiso 1 1 calc R U . . .
C64 C 1.0759(3) 0.95639(15) 0.38285(13) 0.0472(10) Uani 1 1 d . . . . .
H64A H 1.0817 0.9934 0.3884 0.071 Uiso 1 1 calc R U . . .
H64B H 1.0114 0.9475 0.3738 0.071 Uiso 1 1 calc R U . . .
H64C H 1.1101 0.9463 0.3548 0.071 Uiso 1 1 calc R U . . .
C65 C 1.1145(2) 0.94447(13) 0.57540(12) 0.0345(8) Uani 1 1 d . . . . .
H65A H 1.0739 0.9741 0.5694 0.052 Uiso 1 1 calc R U . . .
H65B H 1.1728 0.9553 0.5943 0.052 Uiso 1 1 calc R U . . .
H65C H 1.0862 0.9187 0.5955 0.052 Uiso 1 1 calc R U . . .
C66 C 1.1883(2) 0.74578(12) 0.66885(10) 0.0247(7) Uani 1 1 d . . . . .
C67 C 1.2257(2) 0.69633(13) 0.67062(10) 0.0280(7) Uani 1 1 d . . . . .
C68 C 1.1912(2) 0.65913(13) 0.70061(11) 0.0302(7) Uani 1 1 d . . . . .
H68 H 1.2167 0.6257 0.7017 0.036 Uiso 1 1 calc R U . . .
C69 C 1.1204(2) 0.66954(12) 0.72908(10) 0.0276(7) Uani 1 1 d . . . . .
C70 C 1.0835(2) 0.71843(12) 0.72697(10) 0.0273(7) Uani 1 1 d . . . . .
H70 H 1.0347 0.7259 0.7461 0.033 Uiso 1 1 calc R U . . .
C71 C 1.1167(2) 0.75694(12) 0.69733(10) 0.0250(7) Uani 1 1 d . . . . .
C72 C 1.3008(2) 0.68272(15) 0.63886(13) 0.0429(9) Uani 1 1 d . . . . .
H72A H 1.3108 0.6456 0.6400 0.064 Uiso 1 1 calc R U . . .
H72B H 1.3572 0.7003 0.6528 0.064 Uiso 1 1 calc R U . . .
H72C H 1.2832 0.6934 0.6032 0.064 Uiso 1 1 calc R U . . .
C73 C 1.0851(2) 0.62914(13) 0.76272(12) 0.0352(8) Uani 1 1 d . . . . .
H73A H 1.0189 0.6258 0.7540 0.053 Uiso 1 1 calc R U . . .
H73B H 1.0992 0.6391 0.7989 0.053 Uiso 1 1 calc R U . . .
H73C H 1.1143 0.5963 0.7571 0.053 Uiso 1 1 calc R U . . .
C74 C 1.0760(2) 0.80998(12) 0.69687(12) 0.0329(8) Uani 1 1 d . . . . .
H74A H 1.0279 0.8108 0.7194 0.049 Uiso 1 1 calc R U . . .
H74B H 1.0500 0.8189 0.6618 0.049 Uiso 1 1 calc R U . . .
H74C H 1.1237 0.8347 0.7092 0.049 Uiso 1 1 calc R U . . .
C75 C 0.98870(19) 0.64472(11) 0.40820(10) 0.0193(6) Uani 1 1 d . . . . .
C76 C 0.9806(2) 0.65867(11) 0.35614(10) 0.0211(6) Uani 1 1 d . . . . .
C77 C 1.0140(2) 0.62509(11) 0.32174(11) 0.0250(7) Uani 1 1 d . . . . .
H77 H 1.0097 0.6340 0.2864 0.030 Uiso 1 1 calc R U . . .
C78 C 1.0535(2) 0.57896(12) 0.33825(11) 0.0288(7) Uani 1 1 d . . . . .
H78 H 1.0783 0.5571 0.3146 0.035 Uiso 1 1 calc R U . . .
C79 C 1.0567(2) 0.56466(11) 0.38956(11) 0.0267(7) Uani 1 1 d . . . . .
H79 H 1.0820 0.5324 0.4003 0.032 Uiso 1 1 calc R U . . .
C80 C 1.0238(2) 0.59654(11) 0.42531(11) 0.0227(6) Uani 1 1 d . . . . .
C81 C 0.9339(2) 0.70778(11) 0.33824(10) 0.0225(6) Uani 1 1 d . . . . .
C82 C 0.9754(2) 0.75540(11) 0.35012(11) 0.0252(7) Uani 1 1 d . . . . .
C83 C 0.9265(2) 0.79988(12) 0.33653(12) 0.0323(8) Uani 1 1 d . . . . .
H83 H 0.9537 0.8321 0.3457 0.039 Uiso 1 1 calc R U . . .
C84 C 0.8387(3) 0.79867(13) 0.30994(12) 0.0359(8) Uani 1 1 d . . . . .
C85 C 0.8015(2) 0.75179(14) 0.29649(11) 0.0340(8) Uani 1 1 d . . . . .
H85 H 0.7426 0.7504 0.2772 0.041 Uiso 1 1 calc R U . . .
C86 C 0.8469(2) 0.70598(12) 0.31020(11) 0.0276(7) Uani 1 1 d . . . . .
C87 C 1.0726(2) 0.75970(12) 0.37541(12) 0.0321(8) Uani 1 1 d . . . . .
H87A H 1.0749 0.7823 0.4054 0.048 Uiso 1 1 calc R U . . .
H87B H 1.1106 0.7739 0.3509 0.048 Uiso 1 1 calc R U . . .
H87C H 1.0953 0.7257 0.3864 0.048 Uiso 1 1 calc R U . . .
C88 C 0.7847(3) 0.84712(15) 0.29808(15) 0.0523(11) Uani 1 1 d . . . . .
H88A H 0.7549 0.8460 0.2625 0.078 Uiso 1 1 calc R U . . .
H88B H 0.8258 0.8767 0.3025 0.078 Uiso 1 1 calc R U . . .
H88C H 0.7384 0.8502 0.3215 0.078 Uiso 1 1 calc R U . . .
C89 C 0.8013(2) 0.65584(14) 0.29437(12) 0.0377(8) Uani 1 1 d . . . . .
H89A H 0.7387 0.6623 0.2785 0.057 Uiso 1 1 calc R U . . .
H89B H 0.8003 0.6341 0.3247 0.057 Uiso 1 1 calc R U . . .
H89C H 0.8353 0.6386 0.2696 0.057 Uiso 1 1 calc R U . . .
C90 C 1.0232(2) 0.57990(11) 0.47989(11) 0.0246(7) Uani 1 1 d . . . . .
C91 C 1.1048(2) 0.57057(12) 0.51204(12) 0.0301(7) Uani 1 1 d . . . . .
C92 C 1.1011(2) 0.56398(12) 0.56477(12) 0.0347(8) Uani 1 1 d . . . . .
H92 H 1.1563 0.5583 0.5869 0.042 Uiso 1 1 calc R U . . .
C93 C 1.0195(3) 0.56553(12) 0.58578(12) 0.0347(8) Uani 1 1 d . . . . .
C94 C 0.9397(2) 0.56937(12) 0.55243(12) 0.0312(7) Uani 1 1 d . . . . .
H94 H 0.8830 0.5677 0.5658 0.037 Uiso 1 1 calc R U . . .
C95 C 0.9398(2) 0.57556(11) 0.49993(11) 0.0262(7) Uani 1 1 d . . . . .
C96 C 1.1963(2) 0.56902(13) 0.49229(13) 0.0384(8) Uani 1 1 d . . . . .
H96A H 1.2447 0.5755 0.5207 0.058 Uiso 1 1 calc R U . . .
H96B H 1.1983 0.5953 0.4658 0.058 Uiso 1 1 calc R U . . .
H96C H 1.2054 0.5352 0.4775 0.058 Uiso 1 1 calc R U . . .
C97 C 1.0175(3) 0.56458(14) 0.64314(12) 0.0463(10) Uani 1 1 d . . . . .
H97A H 0.9655 0.5441 0.6510 0.069 Uiso 1 1 calc R U . . .
H97B H 1.0116 0.5996 0.6557 0.069 Uiso 1 1 calc R U . . .
H97C H 1.0742 0.5494 0.6600 0.069 Uiso 1 1 calc R U . . .
C98 C 0.8497(2) 0.57562(13) 0.46671(13) 0.0348(8) Uani 1 1 d . . . . .
H98A H 0.8062 0.5964 0.4829 0.052 Uiso 1 1 calc R U . . .
H98B H 0.8269 0.5405 0.4625 0.052 Uiso 1 1 calc R U . . .
H98C H 0.8572 0.5900 0.4330 0.052 Uiso 1 1 calc R U . . .
C99 C 0.97625(19) 0.73300(11) 0.52173(10) 0.0187(6) Uani 1 1 d . . . . .
C100 C 1.00603(19) 0.69983(10) 0.48084(10) 0.0184(6) Uani 1 1 d . . . . .
C101 C 0.8086(5) 0.5235(3) 0.3110(3) 0.0559(17) Uani 0.705(17) 1 d . U P A 1
H101 H 0.8554 0.5306 0.3384 0.067 Uiso 0.705(17) 1 calc R U P A 1
C102 C 0.8289(6) 0.5187(3) 0.2605(4) 0.0568(18) Uani 0.705(17) 1 d . U P A 1
H102 H 0.8895 0.5237 0.2531 0.068 Uiso 0.705(17) 1 calc R U P A 1
C103 C 0.7612(6) 0.5066(3) 0.2222(3) 0.0550(18) Uani 0.705(17) 1 d . U P A 1
H103 H 0.7756 0.5019 0.1882 0.066 Uiso 0.705(17) 1 calc R U P A 1
C104 C 0.6722(5) 0.5012(3) 0.2319(3) 0.0597(18) Uani 0.705(17) 1 d . U P A 1
H104 H 0.6255 0.4932 0.2048 0.072 Uiso 0.705(17) 1 calc R U P A 1
C105 C 0.6522(5) 0.5075(4) 0.2806(3) 0.0638(18) Uani 0.705(17) 1 d . U P A 1
H105 H 0.5908 0.5048 0.2874 0.077 Uiso 0.705(17) 1 calc R U P A 1
C106 C 0.7202(5) 0.5179(3) 0.3203(3) 0.0642(18) Uani 0.705(17) 1 d . U P A 1
H106 H 0.7054 0.5211 0.3543 0.077 Uiso 0.705(17) 1 calc R U P A 1
C1B C 0.7490(15) 0.5100(6) 0.3141(6) 0.083(4) Uani 0.295(17) 1 d G U P A 2
H1B H 0.7549 0.5137 0.3504 0.100 Uiso 0.295(17) 1 calc R U P A 2
C2B C 0.8218(10) 0.5221(6) 0.2876(10) 0.080(4) Uani 0.295(17) 1 d G U P A 2
H2B H 0.8774 0.5340 0.3057 0.096 Uiso 0.295(17) 1 calc R U P A 2
C3B C 0.8131(10) 0.5166(6) 0.2345(10) 0.081(4) Uani 0.295(17) 1 d G U P A 2
H3B H 0.8629 0.5249 0.2163 0.097 Uiso 0.295(17) 1 calc R U P A 2
C4B C 0.7316(13) 0.4991(6) 0.2079(6) 0.080(4) Uani 0.295(17) 1 d G U P A 2
H4B H 0.7257 0.4954 0.1716 0.096 Uiso 0.295(17) 1 calc R U P A 2
C5B C 0.6588(9) 0.4870(7) 0.2344(6) 0.082(4) Uani 0.295(17) 1 d G U P A 2
H5B H 0.6032 0.4750 0.2163 0.098 Uiso 0.295(17) 1 calc R U P A 2
C6B C 0.6675(12) 0.4924(7) 0.2875(6) 0.081(4) Uani 0.295(17) 1 d G U P A 2
H6B H 0.6177 0.4841 0.3057 0.098 Uiso 0.295(17) 1 calc R U P A 2
C7B C 0.2156(8) 0.4770(3) 0.2933(4) 0.0507(18) Uani 0.65(2) 1 d . U P B 1
H7B H 0.2200 0.4514 0.3192 0.061 Uiso 0.65(2) 1 calc R U P B 1
C8B C 0.2789(6) 0.5160(5) 0.2961(3) 0.0522(18) Uani 0.65(2) 1 d . U P B 1
H8B H 0.3257 0.5175 0.3244 0.063 Uiso 0.65(2) 1 calc R U P B 1
C9B C 0.2749(6) 0.5526(3) 0.2584(4) 0.0508(18) Uani 0.65(2) 1 d . U P B 1
H9B H 0.3191 0.5791 0.2605 0.061 Uiso 0.65(2) 1 calc R U P B 1
C10B C 0.2071(7) 0.5508(4) 0.2179(3) 0.0503(18) Uani 0.65(2) 1 d . U P B 1
H10B H 0.2045 0.5758 0.1915 0.060 Uiso 0.65(2) 1 calc R U P B 1
C11B C 0.1427(6) 0.5125(5) 0.2157(4) 0.0503(18) Uani 0.65(2) 1 d . U P B 1
H11B H 0.0949 0.5116 0.1878 0.060 Uiso 0.65(2) 1 calc R U P B 1
C12B C 0.1465(7) 0.4753(4) 0.2534(5) 0.0489(18) Uani 0.65(2) 1 d . U P B 1
H12B H 0.1019 0.4490 0.2516 0.059 Uiso 0.65(2) 1 calc R U P B 1
C107 C 0.1887(14) 0.4709(4) 0.2801(6) 0.046(3) Uani 0.35(2) 1 d G U P B 2
H107 H 0.1785 0.4409 0.2990 0.055 Uiso 0.35(2) 1 calc R U P B 2
C108 C 0.2671(11) 0.4998(7) 0.2933(4) 0.048(3) Uani 0.35(2) 1 d G U P B 2
H108 H 0.3105 0.4896 0.3213 0.058 Uiso 0.35(2) 1 calc R U P B 2
C109 C 0.2820(7) 0.5437(5) 0.2657(6) 0.047(3) Uani 0.35(2) 1 d G U P B 2
H109 H 0.3356 0.5635 0.2747 0.056 Uiso 0.35(2) 1 calc R U P B 2
C110 C 0.2185(9) 0.5587(4) 0.2247(5) 0.046(3) Uani 0.35(2) 1 d G U P B 2
H110 H 0.2287 0.5887 0.2058 0.055 Uiso 0.35(2) 1 calc R U P B 2
C111 C 0.1401(8) 0.5298(6) 0.2114(4) 0.043(3) Uani 0.35(2) 1 d G U P B 2
H111 H 0.0967 0.5400 0.1835 0.051 Uiso 0.35(2) 1 calc R U P B 2
C112 C 0.1252(10) 0.4858(5) 0.2391(6) 0.045(3) Uani 0.35(2) 1 d G U P B 2
H112 H 0.0716 0.4661 0.2301 0.054 Uiso 0.35(2) 1 calc R U P B 2


#==============================================================================

# MOLECULAR GEOMETRY

_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
S1 C49 1.805(3) . ?
S1 Mg1 2.4712(13) . ?
S1 Mg2 2.5034(12) . ?
S2 C50 1.735(3) . ?
S2 P2 2.2379(11) . ?
S3 C99 1.805(3) . ?
S3 Mg2 2.4681(13) . ?
S3 Mg1 2.5195(12) . ?
S4 C100 1.740(3) . ?
S4 P4 2.2423(11) . ?
P1 N1 1.781(2) . ?
P1 C49 1.985(3) . ?
P1 S5 2.0479(11) . ?
P1 P2 2.6730(11) . ?
P2 N1 1.699(2) . ?
P2 C49 1.883(3) . ?
P3 N3 1.785(2) . ?
P3 C99 1.979(3) . ?
P3 S6 2.0553(11) . ?
P3 P4 2.6839(11) . ?
P4 N3 1.699(2) . ?
P4 C99 1.878(3) . ?
Mg1 N4 2.089(2) . ?
Mg1 S5 2.3774(12) . ?
Mg1 C100 2.831(3) . ?
Mg1 Mg2 3.3424(13) . ?
Mg2 N2 2.092(2) . ?
Mg2 S6 2.3830(12) . ?
Mg2 C50 2.828(3) . ?
N1 C1 1.431(4) . ?
N2 C50 1.295(3) . ?
N2 C25 1.447(3) . ?
N3 C51 1.430(4) . ?
N4 C100 1.290(3) . ?
N4 C75 1.445(3) . ?
C1 C6 1.408(4) . ?
C1 C2 1.416(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.494(4) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.503(4) . ?
C7 C12 1.401(4) . ?
C7 C8 1.411(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.500(4) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 C14 1.505(4) . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.518(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(4) . ?
C16 C17 1.405(4) . ?
C17 C18 1.385(5) . ?
C17 C22 1.509(4) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 C23 1.516(5) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.502(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.401(4) . ?
C25 C30 1.406(4) . ?
C26 C27 1.399(4) . ?
C26 C31 1.486(4) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C40 1.503(4) . ?
C31 C32 1.405(4) . ?
C31 C36 1.409(4) . ?
C32 C33 1.396(4) . ?
C32 C37 1.509(4) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 C38 1.506(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.507(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.402(4) . ?
C40 C45 1.404(4) . ?
C41 C42 1.387(4) . ?
C41 C46 1.513(4) . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 C47 1.509(4) . ?
C44 C45 1.399(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.502(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.487(4) . ?
C51 C52 1.406(4) . ?
C51 C56 1.418(4) . ?
C52 C53 1.400(4) . ?
C52 C57 1.499(4) . ?
C53 C54 1.376(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(4) . ?
C55 H55 0.9500 . ?
C56 C66 1.490(4) . ?
C57 C62 1.400(4) . ?
C57 C58 1.405(4) . ?
C58 C59 1.385(4) . ?
C58 C63 1.501(4) . ?
C59 C60 1.382(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(4) . ?
C60 C64 1.512(4) . ?
C61 C62 1.392(4) . ?
C61 H61 0.9500 . ?
C62 C65 1.506(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C71 1.401(4) . ?
C66 C67 1.403(4) . ?
C67 C68 1.387(4) . ?
C67 C72 1.513(4) . ?
C68 C69 1.387(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(4) . ?
C69 C73 1.510(4) . ?
C70 C71 1.398(4) . ?
C70 H70 0.9500 . ?
C71 C74 1.510(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.404(4) . ?
C75 C80 1.412(4) . ?
C76 C77 1.393(4) . ?
C76 C81 1.503(4) . ?
C77 C78 1.384(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.388(4) . ?
C79 H79 0.9500 . ?
C80 C90 1.498(4) . ?
C81 C86 1.399(4) . ?
C81 C82 1.404(4) . ?
C82 C83 1.391(4) . ?
C82 C87 1.507(4) . ?
C83 C84 1.393(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.370(5) . ?
C84 C88 1.508(5) . ?
C85 C86 1.397(4) . ?
C85 H85 0.9500 . ?
C86 C89 1.507(5) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.403(4) . ?
C90 C95 1.404(4) . ?
C91 C92 1.402(4) . ?
C91 C96 1.509(5) . ?
C92 C93 1.389(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.380(5) . ?
C93 C97 1.509(4) . ?
C94 C95 1.387(4) . ?
C94 H94 0.9500 . ?
C95 C98 1.496(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.488(4) . ?
C101 C106 1.367(9) . ?
C101 C102 1.401(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.362(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.378(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.357(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.378(9) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9500 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C12B 1.368(10) . ?
C7B C8B 1.376(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.371(10) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.364(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.378(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.381(10) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 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
C49 S1 Mg1 96.05(10) . . ?
C49 S1 Mg2 87.45(9) . . ?
Mg1 S1 Mg2 84.43(4) . . ?
C50 S2 P2 77.00(9) . . ?
C99 S3 Mg2 98.06(10) . . ?
C99 S3 Mg1 86.99(9) . . ?
Mg2 S3 Mg1 84.15(4) . . ?
C100 S4 P4 77.55(9) . . ?
N1 P1 C49 82.35(11) . . ?
N1 P1 S5 101.59(8) . . ?
C49 P1 S5 106.12(9) . . ?
N1 P1 P2 38.71(8) . . ?
C49 P1 P2 44.71(8) . . ?
S5 P1 P2 115.64(4) . . ?
N1 P2 C49 87.67(12) . . ?
N1 P2 S2 102.66(9) . . ?
C49 P2 S2 76.53(9) . . ?
N1 P2 P1 40.95(8) . . ?
C49 P2 P1 47.90(9) . . ?
S2 P2 P1 83.00(4) . . ?
N3 P3 C99 81.98(11) . . ?
N3 P3 S6 102.56(8) . . ?
C99 P3 S6 107.06(9) . . ?
N3 P3 P4 38.46(8) . . ?
C99 P3 P4 44.38(8) . . ?
S6 P3 P4 116.10(4) . . ?
N3 P4 C99 87.35(12) . . ?
N3 P4 S4 103.55(9) . . ?
C99 P4 S4 76.59(9) . . ?
N3 P4 P3 40.81(8) . . ?
C99 P4 P3 47.49(9) . . ?
S4 P4 P3 84.46(3) . . ?
N4 Mg1 S5 124.72(8) . . ?
N4 Mg1 S1 133.36(8) . . ?
S5 Mg1 S1 95.03(4) . . ?
N4 Mg1 S3 84.13(7) . . ?
S5 Mg1 S3 121.70(5) . . ?
S1 Mg1 S3 95.41(4) . . ?
N4 Mg1 C100 25.07(8) . . ?
S5 Mg1 C100 145.34(7) . . ?
S1 Mg1 C100 119.47(7) . . ?
S3 Mg1 C100 62.05(6) . . ?
N4 Mg1 Mg2 113.92(7) . . ?
S5 Mg1 Mg2 119.05(4) . . ?
S1 Mg1 Mg2 48.20(3) . . ?
S3 Mg1 Mg2 47.27(3) . . ?
C100 Mg1 Mg2 89.24(6) . . ?
N2 Mg2 S6 130.45(8) . . ?
N2 Mg2 S3 125.14(8) . . ?
S6 Mg2 S3 96.01(4) . . ?
N2 Mg2 S1 84.72(7) . . ?
S6 Mg2 S1 120.55(5) . . ?
S3 Mg2 S1 95.90(4) . . ?
N2 Mg2 C50 25.30(8) . . ?
S6 Mg2 C50 151.45(7) . . ?
S3 Mg2 C50 112.22(7) . . ?
S1 Mg2 C50 62.57(6) . . ?
N2 Mg2 Mg1 112.54(7) . . ?
S6 Mg2 Mg1 115.58(4) . . ?
S3 Mg2 Mg1 48.58(3) . . ?
S1 Mg2 Mg1 47.38(3) . . ?
C50 Mg2 Mg1 87.71(6) . . ?
C1 N1 P2 123.0(2) . . ?
C1 N1 P1 129.55(19) . . ?
P2 N1 P1 100.34(12) . . ?
C50 N2 C25 117.9(2) . . ?
C50 N2 Mg2 111.04(18) . . ?
C25 N2 Mg2 131.04(18) . . ?
C51 N3 P4 126.1(2) . . ?
C51 N3 P3 128.39(19) . . ?
P4 N3 P3 100.72(12) . . ?
C100 N4 C75 120.5(2) . . ?
C100 N4 Mg1 111.63(18) . . ?
C75 N4 Mg1 127.85(18) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 N1 122.6(2) . . ?
C2 C1 N1 117.7(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 118.1(3) . . ?
C1 C2 C7 122.9(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
P1 S5 Mg1 95.47(4) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C16 117.8(3) . . ?
C1 C6 C16 123.5(3) . . ?
P3 S6 Mg2 97.07(4) . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 C2 121.2(3) . . ?
C8 C7 C2 119.1(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C13 119.8(3) . . ?
C7 C8 C13 121.6(3) . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 C14 121.3(3) . . ?
C11 C10 C14 120.7(3) . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 C15 119.0(3) . . ?
C7 C12 C15 121.5(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.9(3) . . ?
C21 C16 C6 120.4(3) . . ?
C17 C16 C6 119.5(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C22 120.0(3) . . ?
C16 C17 C22 121.3(3) . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C23 121.5(3) . . ?
C18 C19 C23 120.5(4) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C24 120.4(3) . . ?
C16 C21 C24 120.4(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.6(3) . . ?
C26 C25 N2 117.9(2) . . ?
C30 C25 N2 120.4(2) . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 C31 121.9(3) . . ?
C25 C26 C31 119.9(2) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C40 120.7(3) . . ?
C25 C30 C40 121.3(2) . . ?
C32 C31 C36 119.8(3) . . ?
C32 C31 C26 121.1(3) . . ?
C36 C31 C26 119.1(3) . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 C37 119.4(3) . . ?
C31 C32 C37 122.1(3) . . ?
C34 C33 C32 122.5(3) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 118.0(3) . . ?
C33 C34 C38 121.1(3) . . ?
C35 C34 C38 120.8(3) . . ?
C34 C35 C36 122.3(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C39 120.8(3) . . ?
C31 C36 C39 120.3(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.3(3) . . ?
C41 C40 C30 121.7(3) . . ?
C45 C40 C30 119.0(3) . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 C46 118.5(3) . . ?
C40 C41 C46 122.4(3) . . ?
C41 C42 C43 122.4(3) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 117.6(3) . . ?
C44 C43 C47 120.5(3) . . ?
C42 C43 C47 121.9(3) . . ?
C43 C44 C45 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 119.3(3) . . ?
C44 C45 C48 117.9(3) . . ?
C40 C45 C48 122.7(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 S1 115.04(19) . . ?
C50 C49 P2 95.29(18) . . ?
S1 C49 P2 121.23(15) . . ?
C50 C49 P1 109.85(18) . . ?
S1 C49 P1 122.29(15) . . ?
P2 C49 P1 87.39(12) . . ?
N2 C50 C49 125.7(2) . . ?
N2 C50 S2 128.7(2) . . ?
C49 C50 S2 105.38(19) . . ?
N2 C50 Mg2 43.66(14) . . ?
C49 C50 Mg2 82.59(15) . . ?
S2 C50 Mg2 171.82(15) . . ?
C52 C51 C56 119.3(3) . . ?
C52 C51 N3 122.6(2) . . ?
C56 C51 N3 118.1(3) . . ?
C53 C52 C51 118.9(3) . . ?
C53 C52 C57 116.0(3) . . ?
C51 C52 C57 125.1(3) . . ?
C54 C53 C52 121.8(3) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C55 C54 C53 119.1(3) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 121.7(3) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C51 119.1(3) . . ?
C55 C56 C66 117.3(3) . . ?
C51 C56 C66 123.6(3) . . ?
C62 C57 C58 119.8(3) . . ?
C62 C57 C52 119.6(3) . . ?
C58 C57 C52 120.3(3) . . ?
C59 C58 C57 119.1(3) . . ?
C59 C58 C63 120.8(3) . . ?
C57 C58 C63 120.1(3) . . ?
C60 C59 C58 122.0(3) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 118.2(3) . . ?
C59 C60 C64 121.3(3) . . ?
C61 C60 C64 120.5(3) . . ?
C60 C61 C62 121.9(3) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C61 C62 C57 118.9(3) . . ?
C61 C62 C65 119.6(3) . . ?
C57 C62 C65 121.5(3) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71 C66 C67 119.6(3) . . ?
C71 C66 C56 119.3(3) . . ?
C67 C66 C56 121.0(3) . . ?
C68 C67 C66 119.5(3) . . ?
C68 C67 C72 119.7(3) . . ?
C66 C67 C72 120.8(3) . . ?
C67 C68 C69 121.6(3) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C70 C69 C68 118.6(3) . . ?
C70 C69 C73 120.3(3) . . ?
C68 C69 C73 121.2(3) . . ?
C69 C70 C71 121.4(3) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C70 C71 C66 119.3(3) . . ?
C70 C71 C74 119.8(3) . . ?
C66 C71 C74 120.9(3) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 121.5(2) . . ?
C76 C75 N4 117.1(2) . . ?
C80 C75 N4 121.2(2) . . ?
C77 C76 C75 118.2(3) . . ?
C77 C76 C81 121.4(2) . . ?
C75 C76 C81 120.3(2) . . ?
C78 C77 C76 121.0(3) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C77 C78 C79 119.9(3) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C80 C79 C78 121.4(3) . . ?
C80 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
C79 C80 C75 117.8(3) . . ?
C79 C80 C90 121.1(3) . . ?
C75 C80 C90 121.1(2) . . ?
C86 C81 C82 119.5(3) . . ?
C86 C81 C76 119.4(3) . . ?
C82 C81 C76 121.1(3) . . ?
C83 C82 C81 119.0(3) . . ?
C83 C82 C87 119.1(3) . . ?
C81 C82 C87 121.9(3) . . ?
C82 C83 C84 122.0(3) . . ?
C82 C83 H83 119.0 . . ?
C84 C83 H83 119.0 . . ?
C85 C84 C83 117.9(3) . . ?
C85 C84 C88 120.8(4) . . ?
C83 C84 C88 121.3(3) . . ?
C84 C85 C86 122.4(3) . . ?
C84 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C85 C86 C81 119.1(3) . . ?
C85 C86 C89 119.3(3) . . ?
C81 C86 C89 121.6(3) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C95 119.3(3) . . ?
C91 C90 C80 121.1(3) . . ?
C95 C90 C80 119.6(3) . . ?
C92 C91 C90 118.4(3) . . ?
C92 C91 C96 119.0(3) . . ?
C90 C91 C96 122.6(3) . . ?
C93 C92 C91 122.2(3) . . ?
C93 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
C94 C93 C92 117.8(3) . . ?
C94 C93 C97 120.7(3) . . ?
C92 C93 C97 121.5(3) . . ?
C93 C94 C95 121.9(3) . . ?
C93 C94 H94 119.0 . . ?
C95 C94 H94 119.0 . . ?
C94 C95 C90 119.5(3) . . ?
C94 C95 C98 117.7(3) . . ?
C90 C95 C98 122.7(3) . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 S3 114.20(19) . . ?
C100 C99 P4 96.49(18) . . ?
S3 C99 P4 121.30(15) . . ?
C100 C99 P3 109.38(18) . . ?
S3 C99 P3 122.23(15) . . ?
P4 C99 P3 88.13(12) . . ?
N4 C100 C99 125.5(2) . . ?
N4 C100 S4 129.1(2) . . ?
C99 C100 S4 105.22(19) . . ?
N4 C100 Mg1 43.30(14) . . ?
C99 C100 Mg1 82.50(15) . . ?
S4 C100 Mg1 172.19(14) . . ?
C106 C101 C102 118.9(7) . . ?
C106 C101 H101 120.6 . . ?
C102 C101 H101 120.6 . . ?
C103 C102 C101 119.5(7) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 121.1(6) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 H103 119.5 . . ?
C105 C104 C103 119.2(7) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C104 C105 C106 120.6(7) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 120.6(7) . . ?
C101 C106 H106 119.7 . . ?
C105 C106 H106 119.7 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C12B C7B C8B 120.0(7) . . ?
C12B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9B C8B C7B 120.7(7) . . ?
C9B C8B H8B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C10B C9B C8B 119.9(7) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
C9B C10B C11B 119.5(7) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B C12B 120.9(7) . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B H11B 119.5 . . ?
C7B C12B C11B 119.0(7) . . ?
C7B C12B H12B 120.5 . . ?
C11B C12B H12B 120.5 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 H107 120.0 . . ?
C112 C107 H107 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C49 P2 N1 C1 165.2(2) . . . . ?
S2 P2 N1 C1 89.6(2) . . . . ?
P1 P2 N1 C1 152.9(3) . . . . ?
C49 P2 N1 P1 12.34(12) . . . . ?
S2 P2 N1 P1 -63.30(11) . . . . ?
C49 P1 N1 C1 -162.1(3) . . . . ?
S5 P1 N1 C1 93.0(2) . . . . ?
P2 P1 N1 C1 -150.3(3) . . . . ?
C49 P1 N1 P2 -11.79(12) . . . . ?
S5 P1 N1 P2 -116.76(10) . . . . ?
C99 P4 N3 C51 -168.0(2) . . . . ?
S4 P4 N3 C51 -92.4(2) . . . . ?
P3 P4 N3 C51 -156.9(3) . . . . ?
C99 P4 N3 P3 -11.05(12) . . . . ?
S4 P4 N3 P3 64.48(11) . . . . ?
C99 P3 N3 C51 166.7(3) . . . . ?
S6 P3 N3 C51 -87.5(2) . . . . ?
P4 P3 N3 C51 156.2(3) . . . . ?
C99 P3 N3 P4 10.57(12) . . . . ?
S6 P3 N3 P4 116.36(10) . . . . ?
P2 N1 C1 C6 -138.9(2) . . . . ?
P1 N1 C1 C6 5.6(4) . . . . ?
P2 N1 C1 C2 40.4(3) . . . . ?
P1 N1 C1 C2 -175.1(2) . . . . ?
C6 C1 C2 C3 5.4(4) . . . . ?
N1 C1 C2 C3 -173.9(3) . . . . ?
C6 C1 C2 C7 -170.9(3) . . . . ?
N1 C1 C2 C7 9.8(4) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C7 C2 C3 C4 174.5(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C3 C4 C5 C6 3.5(5) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 C16 -179.1(3) . . . . ?
C2 C1 C6 C5 -4.4(4) . . . . ?
N1 C1 C6 C5 174.9(3) . . . . ?
C2 C1 C6 C16 174.6(3) . . . . ?
N1 C1 C6 C16 -6.2(4) . . . . ?
C3 C2 C7 C12 71.1(4) . . . . ?
C1 C2 C7 C12 -112.6(3) . . . . ?
C3 C2 C7 C8 -105.8(3) . . . . ?
C1 C2 C7 C8 70.5(4) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C2 C7 C8 C9 177.7(3) . . . . ?
C12 C7 C8 C13 -178.7(3) . . . . ?
C2 C7 C8 C13 -1.8(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C13 C8 C9 C10 178.9(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8 C9 C10 C14 -177.7(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C14 C10 C11 C12 178.2(3) . . . . ?
C10 C11 C12 C7 -0.3(5) . . . . ?
C10 C11 C12 C15 176.5(3) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C2 C7 C12 C11 -177.2(3) . . . . ?
C8 C7 C12 C15 -177.0(3) . . . . ?
C2 C7 C12 C15 6.1(4) . . . . ?
C5 C6 C16 C21 -86.9(4) . . . . ?
C1 C6 C16 C21 94.2(4) . . . . ?
C5 C6 C16 C17 88.8(4) . . . . ?
C1 C6 C16 C17 -90.1(4) . . . . ?
C21 C16 C17 C18 -5.3(5) . . . . ?
C6 C16 C17 C18 179.0(3) . . . . ?
C21 C16 C17 C22 175.2(3) . . . . ?
C6 C16 C17 C22 -0.5(4) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C22 C17 C18 C19 -178.8(3) . . . . ?
C17 C18 C19 C20 2.4(5) . . . . ?
C17 C18 C19 C23 -176.8(3) . . . . ?
C18 C19 C20 C21 -3.0(5) . . . . ?
C23 C19 C20 C21 176.2(3) . . . . ?
C19 C20 C21 C16 -0.6(5) . . . . ?
C19 C20 C21 C24 -177.6(3) . . . . ?
C17 C16 C21 C20 4.8(4) . . . . ?
C6 C16 C21 C20 -179.5(3) . . . . ?
C17 C16 C21 C24 -178.2(3) . . . . ?
C6 C16 C21 C24 -2.5(4) . . . . ?
C50 N2 C25 C26 117.2(3) . . . . ?
Mg2 N2 C25 C26 -61.5(3) . . . . ?
C50 N2 C25 C30 -65.9(3) . . . . ?
Mg2 N2 C25 C30 115.4(3) . . . . ?
C30 C25 C26 C27 2.4(4) . . . . ?
N2 C25 C26 C27 179.2(3) . . . . ?
C30 C25 C26 C31 -174.2(3) . . . . ?
N2 C25 C26 C31 2.7(4) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C31 C26 C27 C28 177.5(3) . . . . ?
C26 C27 C28 C29 -2.5(5) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C25 2.8(4) . . . . ?
C28 C29 C30 C40 -174.0(3) . . . . ?
C26 C25 C30 C29 -4.2(4) . . . . ?
N2 C25 C30 C29 179.0(3) . . . . ?
C26 C25 C30 C40 172.5(3) . . . . ?
N2 C25 C30 C40 -4.2(4) . . . . ?
C27 C26 C31 C32 104.9(3) . . . . ?
C25 C26 C31 C32 -78.7(4) . . . . ?
C27 C26 C31 C36 -76.9(4) . . . . ?
C25 C26 C31 C36 99.5(3) . . . . ?
C36 C31 C32 C33 -2.3(4) . . . . ?
C26 C31 C32 C33 175.9(3) . . . . ?
C36 C31 C32 C37 177.5(3) . . . . ?
C26 C31 C32 C37 -4.3(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C37 C32 C33 C34 -179.1(3) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C32 C33 C34 C38 -175.9(3) . . . . ?
C33 C34 C35 C36 -2.3(4) . . . . ?
C38 C34 C35 C36 175.1(3) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
C34 C35 C36 C39 -178.8(3) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
C26 C31 C36 C35 -176.7(2) . . . . ?
C32 C31 C36 C39 -178.9(3) . . . . ?
C26 C31 C36 C39 3.0(4) . . . . ?
C29 C30 C40 C41 -67.5(4) . . . . ?
C25 C30 C40 C41 115.8(3) . . . . ?
C29 C30 C40 C45 113.5(3) . . . . ?
C25 C30 C40 C45 -63.2(4) . . . . ?
C45 C40 C41 C42 7.0(4) . . . . ?
C30 C40 C41 C42 -171.9(3) . . . . ?
C45 C40 C41 C46 -171.0(3) . . . . ?
C30 C40 C41 C46 10.1(4) . . . . ?
C40 C41 C42 C43 -3.2(5) . . . . ?
C46 C41 C42 C43 174.9(3) . . . . ?
C41 C42 C43 C44 -2.4(5) . . . . ?
C41 C42 C43 C47 178.7(3) . . . . ?
C42 C43 C44 C45 4.1(5) . . . . ?
C47 C43 C44 C45 -176.9(3) . . . . ?
C43 C44 C45 C40 -0.3(5) . . . . ?
C43 C44 C45 C48 -177.8(3) . . . . ?
C41 C40 C45 C44 -5.4(4) . . . . ?
C30 C40 C45 C44 173.6(3) . . . . ?
C41 C40 C45 C48 172.0(3) . . . . ?
C30 C40 C45 C48 -9.0(4) . . . . ?
Mg1 S1 C49 C50 119.84(19) . . . . ?
Mg2 S1 C49 C50 35.72(19) . . . . ?
Mg1 S1 C49 P2 -126.44(15) . . . . ?
Mg2 S1 C49 P2 149.44(16) . . . . ?
Mg1 S1 C49 P1 -17.77(16) . . . . ?
Mg2 S1 C49 P1 -101.89(15) . . . . ?
N1 P2 C49 C50 -120.58(18) . . . . ?
S2 P2 C49 C50 -16.97(14) . . . . ?
P1 P2 C49 C50 -109.70(19) . . . . ?
N1 P2 C49 S1 115.83(18) . . . . ?
S2 P2 C49 S1 -140.56(17) . . . . ?
P1 P2 C49 S1 126.7(2) . . . . ?
N1 P2 C49 P1 -10.88(11) . . . . ?
S2 P2 C49 P1 92.73(8) . . . . ?
C25 N2 C50 C49 170.4(2) . . . . ?
Mg2 N2 C50 C49 -10.6(3) . . . . ?
C25 N2 C50 S2 -2.8(4) . . . . ?
Mg2 N2 C50 S2 176.18(17) . . . . ?
C25 N2 C50 Mg2 -179.0(3) . . . . ?
S1 C49 C50 N2 -24.0(4) . . . . ?
P2 C49 C50 N2 -152.2(2) . . . . ?
P1 C49 C50 N2 118.7(3) . . . . ?
S1 C49 C50 S2 150.49(15) . . . . ?
P2 C49 C50 S2 22.32(18) . . . . ?
P1 C49 C50 S2 -66.8(2) . . . . ?
S1 C49 C50 Mg2 -31.38(16) . . . . ?
P2 C49 C50 Mg2 -159.55(12) . . . . ?
P1 C49 C50 Mg2 111.33(14) . . . . ?
P2 S2 C50 N2 155.2(3) . . . . ?
P2 S2 C50 C49 -19.06(16) . . . . ?
P4 N3 C51 C52 144.9(2) . . . . ?
P3 N3 C51 C52 -5.7(4) . . . . ?
P4 N3 C51 C56 -35.1(4) . . . . ?
P3 N3 C51 C56 174.4(2) . . . . ?
C56 C51 C52 C53 1.6(4) . . . . ?
N3 C51 C52 C53 -178.3(3) . . . . ?
C56 C51 C52 C57 -178.7(3) . . . . ?
N3 C51 C52 C57 1.4(5) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C57 C52 C53 C54 -179.3(3) . . . . ?
C52 C53 C54 C55 -1.4(5) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C54 C55 C56 C51 1.7(5) . . . . ?
C54 C55 C56 C66 -175.2(3) . . . . ?
C52 C51 C56 C55 -2.6(4) . . . . ?
N3 C51 C56 C55 177.3(3) . . . . ?
C52 C51 C56 C66 174.0(3) . . . . ?
N3 C51 C56 C66 -6.0(4) . . . . ?
C53 C52 C57 C62 -79.6(4) . . . . ?
C51 C52 C57 C62 100.7(4) . . . . ?
C53 C52 C57 C58 94.0(4) . . . . ?
C51 C52 C57 C58 -85.7(4) . . . . ?
C62 C57 C58 C59 -2.1(4) . . . . ?
C52 C57 C58 C59 -175.7(3) . . . . ?
C62 C57 C58 C63 177.8(3) . . . . ?
C52 C57 C58 C63 4.2(4) . . . . ?
C57 C58 C59 C60 -0.3(4) . . . . ?
C63 C58 C59 C60 179.7(3) . . . . ?
C58 C59 C60 C61 1.7(5) . . . . ?
C58 C59 C60 C64 -178.5(3) . . . . ?
C59 C60 C61 C62 -0.7(5) . . . . ?
C64 C60 C61 C62 179.5(3) . . . . ?
C60 C61 C62 C57 -1.7(5) . . . . ?
C60 C61 C62 C65 177.6(3) . . . . ?
C58 C57 C62 C61 3.1(4) . . . . ?
C52 C57 C62 C61 176.7(3) . . . . ?
C58 C57 C62 C65 -176.2(3) . . . . ?
C52 C57 C62 C65 -2.5(4) . . . . ?
C55 C56 C66 C71 101.5(4) . . . . ?
C51 C56 C66 C71 -75.2(4) . . . . ?
C55 C56 C66 C67 -75.0(4) . . . . ?
C51 C56 C66 C67 108.3(3) . . . . ?
C71 C66 C67 C68 0.0(4) . . . . ?
C56 C66 C67 C68 176.5(3) . . . . ?
C71 C66 C67 C72 177.9(3) . . . . ?
C56 C66 C67 C72 -5.6(4) . . . . ?
C66 C67 C68 C69 0.0(4) . . . . ?
C72 C67 C68 C69 -178.0(3) . . . . ?
C67 C68 C69 C70 0.3(4) . . . . ?
C67 C68 C69 C73 -178.3(3) . . . . ?
C68 C69 C70 C71 -0.5(4) . . . . ?
C73 C69 C70 C71 178.1(3) . . . . ?
C69 C70 C71 C66 0.5(4) . . . . ?
C69 C70 C71 C74 -178.8(3) . . . . ?
C67 C66 C71 C70 -0.2(4) . . . . ?
C56 C66 C71 C70 -176.8(3) . . . . ?
C67 C66 C71 C74 179.1(3) . . . . ?
C56 C66 C71 C74 2.5(4) . . . . ?
C100 N4 C75 C76 -120.0(3) . . . . ?
Mg1 N4 C75 C76 57.6(3) . . . . ?
C100 N4 C75 C80 64.7(4) . . . . ?
Mg1 N4 C75 C80 -117.8(3) . . . . ?
C80 C75 C76 C77 -4.4(4) . . . . ?
N4 C75 C76 C77 -179.7(3) . . . . ?
C80 C75 C76 C81 173.5(3) . . . . ?
N4 C75 C76 C81 -1.9(4) . . . . ?
C75 C76 C77 C78 0.6(4) . . . . ?
C81 C76 C77 C78 -177.2(3) . . . . ?
C76 C77 C78 C79 2.6(5) . . . . ?
C77 C78 C79 C80 -2.1(5) . . . . ?
C78 C79 C80 C75 -1.5(5) . . . . ?
C78 C79 C80 C90 176.9(3) . . . . ?
C76 C75 C80 C79 4.8(4) . . . . ?
N4 C75 C80 C79 180.0(3) . . . . ?
C76 C75 C80 C90 -173.6(3) . . . . ?
N4 C75 C80 C90 1.6(4) . . . . ?
C77 C76 C81 C86 71.2(4) . . . . ?
C75 C76 C81 C86 -106.6(3) . . . . ?
C77 C76 C81 C82 -110.1(3) . . . . ?
C75 C76 C81 C82 72.1(4) . . . . ?
C86 C81 C82 C83 4.1(4) . . . . ?
C76 C81 C82 C83 -174.6(2) . . . . ?
C86 C81 C82 C87 -173.6(3) . . . . ?
C76 C81 C82 C87 7.7(4) . . . . ?
C81 C82 C83 C84 -2.3(4) . . . . ?
C87 C82 C83 C84 175.5(3) . . . . ?
C82 C83 C84 C85 -1.0(4) . . . . ?
C82 C83 C84 C88 176.6(3) . . . . ?
C83 C84 C85 C86 2.5(4) . . . . ?
C88 C84 C85 C86 -175.2(3) . . . . ?
C84 C85 C86 C81 -0.6(4) . . . . ?
C84 C85 C86 C89 179.5(3) . . . . ?
C82 C81 C86 C85 -2.7(4) . . . . ?
C76 C81 C86 C85 176.0(2) . . . . ?
C82 C81 C86 C89 177.1(3) . . . . ?
C76 C81 C86 C89 -4.2(4) . . . . ?
C79 C80 C90 C91 64.7(4) . . . . ?
C75 C80 C90 C91 -116.9(3) . . . . ?
C79 C80 C90 C95 -118.0(3) . . . . ?
C75 C80 C90 C95 60.4(4) . . . . ?
C95 C90 C91 C92 -8.5(4) . . . . ?
C80 C90 C91 C92 168.9(3) . . . . ?
C95 C90 C91 C96 173.5(3) . . . . ?
C80 C90 C91 C96 -9.2(5) . . . . ?
C90 C91 C92 C93 1.1(5) . . . . ?
C96 C91 C92 C93 179.2(3) . . . . ?
C91 C92 C93 C94 5.6(5) . . . . ?
C91 C92 C93 C97 -172.7(3) . . . . ?
C92 C93 C94 C95 -5.0(5) . . . . ?
C97 C93 C94 C95 173.3(3) . . . . ?
C93 C94 C95 C90 -2.3(5) . . . . ?
C93 C94 C95 C98 175.8(3) . . . . ?
C91 C90 C95 C94 9.1(4) . . . . ?
C80 C90 C95 C94 -168.3(3) . . . . ?
C91 C90 C95 C98 -168.8(3) . . . . ?
C80 C90 C95 C98 13.8(4) . . . . ?
Mg2 S3 C99 C100 -121.82(19) . . . . ?
Mg1 S3 C99 C100 -38.17(19) . . . . ?
Mg2 S3 C99 P4 123.45(15) . . . . ?
Mg1 S3 C99 P4 -152.89(16) . . . . ?
Mg2 S3 C99 P3 13.68(16) . . . . ?
Mg1 S3 C99 P3 97.33(15) . . . . ?
N3 P4 C99 C100 119.08(18) . . . . ?
S4 P4 C99 C100 14.47(15) . . . . ?
P3 P4 C99 C100 109.29(19) . . . . ?
N3 P4 C99 S3 -117.42(18) . . . . ?
S4 P4 C99 S3 137.97(17) . . . . ?
P3 P4 C99 S3 -127.2(2) . . . . ?
N3 P4 C99 P3 9.78(11) . . . . ?
S4 P4 C99 P3 -94.82(9) . . . . ?
C75 N4 C100 C99 -174.3(2) . . . . ?
Mg1 N4 C100 C99 7.8(3) . . . . ?
C75 N4 C100 S4 0.5(4) . . . . ?
Mg1 N4 C100 S4 -177.38(17) . . . . ?
C75 N4 C100 Mg1 177.9(3) . . . . ?
S3 C99 C100 N4 28.3(4) . . . . ?
P4 C99 C100 N4 156.9(2) . . . . ?
P3 C99 C100 N4 -112.8(3) . . . . ?
S3 C99 C100 S4 -147.58(15) . . . . ?
P4 C99 C100 S4 -18.94(18) . . . . ?
P3 C99 C100 S4 71.35(19) . . . . ?
S3 C99 C100 Mg1 33.64(16) . . . . ?
P4 C99 C100 Mg1 162.28(12) . . . . ?
P3 C99 C100 Mg1 -107.42(14) . . . . ?
P4 S4 C100 N4 -159.6(3) . . . . ?
P4 S4 C100 C99 16.06(16) . . . . ?
C106 C101 C102 C103 -2.4(10) . . . . ?
C101 C102 C103 C104 2.7(10) . . . . ?
C102 C103 C104 C105 -0.6(10) . . . . ?
C103 C104 C105 C106 -1.8(11) . . . . ?
C102 C101 C106 C105 0.1(10) . . . . ?
C104 C105 C106 C101 2.0(11) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C12B C7B C8B C9B -1.7(11) . . . . ?
C7B C8B C9B C10B 0.6(11) . . . . ?
C8B C9B C10B C11B 0.8(10) . . . . ?
C9B C10B C11B C12B -1.1(10) . . . . ?
C8B C7B C12B C11B 1.4(10) . . . . ?
C10B C11B C12B C7B 0.0(10) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_is_hb330b
_database_code_depnum_ccdc_archive 'CCDC 2153625'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H75 N3 P2 S3, 1.75(C6 H14)'
_chemical_formula_sum            'C85.50 H99.50 N3 P2 S3'
_chemical_formula_weight         1327.30

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'
P P 0.1023 0.0942 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6583(11)
_cell_length_b                   16.3349(13)
_cell_length_c                   19.1061(15)
_cell_angle_alpha                71.092(2)
_cell_angle_beta                 81.928(3)
_cell_angle_gamma                68.473(2)
_cell_volume                     3750.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9057
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1423
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7240
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            200415
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17233
_reflns_number_gt                12387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

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 0.001 -0.004 833 179 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 3.5 n-hexane molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.9809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17233
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
S1 S 0.52916(3) 0.44803(3) 0.66424(2) 0.02912(10) Uani 1 1 d . . . . .
P1 P 0.38121(3) 0.46234(3) 0.72494(2) 0.02354(10) Uani 1 1 d . . . . .
N1 N 0.32969(10) 0.55717(9) 0.64956(7) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.23091(12) 0.58939(11) 0.61604(9) 0.0232(3) Uani 1 1 d . . . . .
S3 S 0.47719(3) 0.62128(3) 0.82692(2) 0.02677(10) Uani 1 1 d . . . . .
N2 N 0.39034(11) 0.51931(9) 0.78581(7) 0.0226(3) Uani 1 1 d . . . . .
P2 P 0.43674(3) 0.59135(3) 0.61399(2) 0.02369(10) Uani 1 1 d . . . . .
C2 C 0.18514(13) 0.68314(11) 0.57725(9) 0.0267(4) Uani 1 1 d . . . . .
S2 S 0.52047(3) 0.70669(3) 0.67064(2) 0.02768(10) Uani 1 1 d . . . . .
N3 N 0.59132(11) 0.72635(9) 0.79018(8) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.08475(15) 0.71349(13) 0.54959(11) 0.0387(5) Uani 1 1 d . . . . .
H3 H 0.0525 0.7769 0.5241 0.046 Uiso 1 1 calc R U . . .
C4 C 0.03093(15) 0.65400(14) 0.55819(12) 0.0421(5) Uani 1 1 d . . . . .
H4 H -0.0394 0.6767 0.5421 0.051 Uiso 1 1 calc R U . . .
C5 C 0.08056(14) 0.56089(13) 0.59058(10) 0.0340(4) Uani 1 1 d . . . . .
H5 H 0.0448 0.5194 0.5944 0.041 Uiso 1 1 calc R U . . .
C6 C 0.18189(13) 0.52633(12) 0.61776(9) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.24222(13) 0.75084(11) 0.55908(9) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.24129(14) 0.79835(12) 0.60850(10) 0.0300(4) Uani 1 1 d . . . . .
C9 C 0.29105(16) 0.86332(12) 0.58786(10) 0.0355(4) Uani 1 1 d . . . . .
H9 H 0.2912 0.8947 0.6219 0.043 Uiso 1 1 calc R U . . .
C10 C 0.34054(15) 0.88400(12) 0.51936(11) 0.0357(4) Uani 1 1 d . . . . .
C11 C 0.33888(14) 0.83780(12) 0.47050(10) 0.0335(4) Uani 1 1 d . . . . .
H11 H 0.3718 0.8517 0.4230 0.040 Uiso 1 1 calc R U . . .
C12 C 0.29073(14) 0.77172(12) 0.48855(10) 0.0298(4) Uani 1 1 d . . . . .
C13 C 0.18697(17) 0.77952(14) 0.68309(11) 0.0408(5) Uani 1 1 d . . . . .
H13A H 0.1972 0.8164 0.7111 0.061 Uiso 1 1 calc R U . . .
H13B H 0.2168 0.7140 0.7102 0.061 Uiso 1 1 calc R U . . .
H13C H 0.1115 0.7960 0.6766 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3964(2) 0.95346(15) 0.49945(14) 0.0540(6) Uani 1 1 d . . . . .
H14A H 0.4231 0.9618 0.4482 0.081 Uiso 0.56(3) 1 calc R U P A 1
H14B H 0.4553 0.9311 0.5326 0.081 Uiso 0.56(3) 1 calc R U P A 1
H14C H 0.3469 1.0125 0.5046 0.081 Uiso 0.56(3) 1 calc R U P A 1
H14D H 0.3872 0.9801 0.5401 0.081 Uiso 0.44(3) 1 calc R U P A 2
H14E H 0.3665 1.0025 0.4544 0.081 Uiso 0.44(3) 1 calc R U P A 2
H14F H 0.4716 0.9228 0.4909 0.081 Uiso 0.44(3) 1 calc R U P A 2
C15 C 0.29508(18) 0.72140(14) 0.43419(11) 0.0422(5) Uani 1 1 d . . . . .
H15A H 0.3329 0.7445 0.3890 0.063 Uiso 1 1 calc R U . . .
H15B H 0.2233 0.7316 0.4221 0.063 Uiso 1 1 calc R U . . .
H15C H 0.3319 0.6553 0.4560 0.063 Uiso 1 1 calc R U . . .
C16 C 0.24033(13) 0.42481(11) 0.63683(9) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.37904(15) 0.29848(13) 0.60519(11) 0.0370(4) Uani 1 1 d . . . . .
H18 H 0.4374 0.2772 0.5743 0.044 Uiso 1 1 calc R U . . .
C17 C 0.32519(14) 0.39243(12) 0.59027(10) 0.0289(4) Uani 1 1 d . . . . .
C19 C 0.34983(17) 0.23475(13) 0.66410(12) 0.0422(5) Uani 1 1 d . . . . .
C20 C 0.26408(16) 0.26734(13) 0.70789(11) 0.0371(4) Uani 1 1 d . . . . .
H20 H 0.2423 0.2243 0.7476 0.045 Uiso 1 1 calc R U . . .
C21 C 0.20854(14) 0.36098(12) 0.69572(10) 0.0297(4) Uani 1 1 d . . . . .
C22 C 0.35794(15) 0.45629(13) 0.52229(10) 0.0343(4) Uani 1 1 d . . . . .
H22A H 0.3842 0.4252 0.4838 0.052 Uiso 1 1 calc R U . . .
H22B H 0.4136 0.4731 0.5349 0.052 Uiso 1 1 calc R U . . .
H22C H 0.2972 0.5120 0.5040 0.052 Uiso 1 1 calc R U . . .
C24 C 0.11796(16) 0.39009(14) 0.74760(11) 0.0385(4) Uani 1 1 d . . . . .
H24A H 0.0707 0.3555 0.7524 0.058 Uiso 1 1 calc R U . . .
H24B H 0.0792 0.4562 0.7279 0.058 Uiso 1 1 calc R U . . .
H24C H 0.1450 0.3775 0.7963 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4084(2) 0.13287(15) 0.67806(17) 0.0682(7) Uani 1 1 d . . . . .
H23A H 0.3941 0.0998 0.7290 0.102 Uiso 1 1 calc R U . . .
H23B H 0.4841 0.1216 0.6707 0.102 Uiso 1 1 calc R U . . .
H23C H 0.3850 0.1110 0.6436 0.102 Uiso 1 1 calc R U . . .
C26 C 0.61123(14) 0.87214(12) 0.76508(10) 0.0305(4) Uani 1 1 d . . . . .
C25 C 0.64282(14) 0.78821(12) 0.74807(9) 0.0274(4) Uani 1 1 d . . . . .
C27 C 0.66269(17) 0.93459(13) 0.72902(11) 0.0390(5) Uani 1 1 d . . . . .
H27 H 0.6398 0.9927 0.7380 0.047 Uiso 1 1 calc R U . . .
C28 C 0.74629(17) 0.91336(14) 0.68046(12) 0.0437(5) Uani 1 1 d . . . . .
H28 H 0.7814 0.9562 0.6571 0.052 Uiso 1 1 calc R U . . .
C29 C 0.77877(16) 0.82975(14) 0.66587(11) 0.0388(5) Uani 1 1 d . . . . .
H29 H 0.8371 0.8154 0.6330 0.047 Uiso 1 1 calc R U . . .
C30 C 0.72779(14) 0.76580(12) 0.69840(10) 0.0300(4) Uani 1 1 d . . . . .
C31 C 0.52760(15) 0.89351(11) 0.82263(10) 0.0321(4) Uani 1 1 d . . . . .
C32 C 0.42163(15) 0.91065(12) 0.81236(11) 0.0351(4) Uani 1 1 d . . . . .
C33 C 0.34804(17) 0.93013(14) 0.86829(12) 0.0446(5) Uani 1 1 d . . . . .
H33 H 0.2762 0.9423 0.8607 0.054 Uiso 1 1 calc R U . . .
C34 C 0.37527(19) 0.93258(14) 0.93451(12) 0.0473(5) Uani 1 1 d . . . . .
C35 C 0.48019(18) 0.91571(14) 0.94361(12) 0.0449(5) Uani 1 1 d . . . . .
H35 H 0.5005 0.9178 0.9884 0.054 Uiso 1 1 calc R U . . .
C36 C 0.55719(16) 0.89580(13) 0.88963(11) 0.0377(4) Uani 1 1 d . . . . .
C37 C 0.38390(17) 0.90860(14) 0.74282(12) 0.0439(5) Uani 1 1 d . . . . .
H37A H 0.3186 0.9608 0.7276 0.066 Uiso 1 1 calc R U . . .
H37B H 0.3708 0.8508 0.7522 0.066 Uiso 1 1 calc R U . . .
H37C H 0.4377 0.9129 0.7034 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2944(2) 0.9500(2) 0.99543(15) 0.0759(8) Uani 1 1 d . . . . .
H38A H 0.2836 1.0104 1.0010 0.114 Uiso 1 1 calc R U . . .
H38B H 0.3194 0.9020 1.0420 0.114 Uiso 1 1 calc R U . . .
H38C H 0.2278 0.9491 0.9829 0.114 Uiso 1 1 calc R U . . .
C39 C 0.67089(19) 0.87323(17) 0.90513(13) 0.0544(6) Uani 1 1 d . . . . .
H39A H 0.6782 0.8624 0.9580 0.082 Uiso 1 1 calc R U . . .
H39B H 0.6940 0.9249 0.8762 0.082 Uiso 1 1 calc R U . . .
H39C H 0.7144 0.8178 0.8913 0.082 Uiso 1 1 calc R U . . .
C40 C 0.76589(13) 0.67617(12) 0.68073(10) 0.0291(4) Uani 1 1 d . . . . .
C41 C 0.80763(14) 0.59251(13) 0.73588(10) 0.0321(4) Uani 1 1 d . . . . .
C42 C 0.83876(14) 0.51059(13) 0.71792(12) 0.0381(4) Uani 1 1 d . . . . .
H42 H 0.8653 0.4540 0.7557 0.046 Uiso 1 1 calc R U . . .
C43 C 0.83249(15) 0.50844(14) 0.64667(12) 0.0403(5) Uani 1 1 d . . . . .
C44 C 0.79475(15) 0.59193(14) 0.59226(11) 0.0378(4) Uani 1 1 d . . . . .
H44 H 0.7918 0.5919 0.5429 0.045 Uiso 1 1 calc R U . . .
C45 C 0.76116(14) 0.67569(13) 0.60767(10) 0.0327(4) Uani 1 1 d . . . . .
C46 C 0.82083(16) 0.58854(15) 0.81400(11) 0.0434(5) Uani 1 1 d . . . . .
H46A H 0.8787 0.5324 0.8366 0.065 Uiso 1 1 calc R U . . .
H46B H 0.7556 0.5881 0.8427 0.065 Uiso 1 1 calc R U . . .
H46C H 0.8368 0.6426 0.8135 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8655(2) 0.41785(16) 0.62971(16) 0.0622(7) Uani 1 1 d . . . . .
H47A H 0.8837 0.4273 0.5769 0.093 Uiso 1 1 calc R U . . .
H47B H 0.8073 0.3936 0.6423 0.093 Uiso 1 1 calc R U . . .
H47C H 0.9268 0.3738 0.6589 0.093 Uiso 1 1 calc R U . . .
C48 C 0.71716(17) 0.76325(15) 0.54577(11) 0.0427(5) Uani 1 1 d . . . . .
H48A H 0.6993 0.7485 0.5045 0.064 Uiso 1 1 calc R U . . .
H48B H 0.7699 0.7936 0.5290 0.064 Uiso 1 1 calc R U . . .
H48C H 0.6537 0.8046 0.5637 0.064 Uiso 1 1 calc R U . . .
C49 C 0.38302(13) 0.47575(11) 0.86502(9) 0.0235(3) Uani 1 1 d . . . . .
C50 C 0.31119(13) 0.52518(12) 0.91020(9) 0.0271(4) Uani 1 1 d . . . . .
C51 C 0.31061(15) 0.48181(13) 0.98641(10) 0.0335(4) Uani 1 1 d . . . . .
H51 H 0.2639 0.5147 1.0177 0.040 Uiso 1 1 calc R U . . .
C52 C 0.37587(15) 0.39260(13) 1.01760(10) 0.0354(4) Uani 1 1 d . . . . .
H52 H 0.3745 0.3648 1.0696 0.042 Uiso 1 1 calc R U . . .
C53 C 0.44318(14) 0.34421(12) 0.97232(10) 0.0317(4) Uani 1 1 d . . . . .
H53 H 0.4869 0.2824 0.9937 0.038 Uiso 1 1 calc R U . . .
C54 C 0.44867(13) 0.38386(12) 0.89592(9) 0.0269(4) Uani 1 1 d . . . . .
C55 C 0.22868(13) 0.61897(12) 0.88375(9) 0.0280(4) Uani 1 1 d . . . . .
C56 C 0.22675(15) 0.69334(13) 0.90669(10) 0.0323(4) Uani 1 1 d . . . . .
C57 C 0.14257(16) 0.77571(13) 0.88703(11) 0.0383(4) Uani 1 1 d . . . . .
H57 H 0.1433 0.8264 0.9008 0.046 Uiso 1 1 calc R U . . .
C58 C 0.05791(15) 0.78724(14) 0.84838(11) 0.0398(5) Uani 1 1 d . . . . .
C59 C 0.05888(15) 0.71268(14) 0.82866(10) 0.0368(4) Uani 1 1 d . . . . .
H59 H 0.0004 0.7183 0.8035 0.044 Uiso 1 1 calc R U . . .
C60 C 0.14268(14) 0.62966(12) 0.84441(9) 0.0303(4) Uani 1 1 d . . . . .
C61 C 0.30947(16) 0.68825(14) 0.95443(11) 0.0404(5) Uani 1 1 d . . . . .
H61A H 0.3396 0.7366 0.9291 0.061 Uiso 1 1 calc R U . . .
H61B H 0.3653 0.6278 0.9633 0.061 Uiso 1 1 calc R U . . .
H61C H 0.2772 0.6971 1.0018 0.061 Uiso 1 1 calc R U . . .
C62 C -0.03257(19) 0.87780(16) 0.82816(15) 0.0586(6) Uani 1 1 d . . . . .
H62A H -0.0933 0.8679 0.8150 0.088 Uiso 1 1 calc R U . . .
H62B H -0.0114 0.9216 0.7859 0.088 Uiso 1 1 calc R U . . .
H62C H -0.0517 0.9025 0.8705 0.088 Uiso 1 1 calc R U . . .
C63 C 0.13671(15) 0.55295(14) 0.82004(11) 0.0369(4) Uani 1 1 d . . . . .
H63A H 0.0631 0.5572 0.8212 0.055 Uiso 1 1 calc R U . . .
H63B H 0.1774 0.4935 0.8535 0.055 Uiso 1 1 calc R U . . .
H63C H 0.1658 0.5581 0.7695 0.055 Uiso 1 1 calc R U . . .
C64 C 0.52295(13) 0.32244(11) 0.85354(9) 0.0275(4) Uani 1 1 d . . . . .
C65 C 0.49523(15) 0.25108(12) 0.84434(10) 0.0322(4) Uani 1 1 d . . . . .
C66 C 0.56819(16) 0.18681(13) 0.81310(11) 0.0373(4) Uani 1 1 d . . . . .
H66 H 0.5488 0.1397 0.8064 0.045 Uiso 1 1 calc R U . . .
C67 C 0.66865(16) 0.18921(12) 0.79133(11) 0.0370(4) Uani 1 1 d . . . . .
C68 C 0.69446(15) 0.25933(12) 0.80073(10) 0.0349(4) Uani 1 1 d . . . . .
H68 H 0.7627 0.2623 0.7855 0.042 Uiso 1 1 calc R U . . .
C69 C 0.62402(14) 0.32573(12) 0.83168(10) 0.0294(4) Uani 1 1 d . . . . .
C70 C 0.38790(15) 0.24354(14) 0.86826(11) 0.0396(5) Uani 1 1 d . . . . .
H70A H 0.3842 0.1891 0.8591 0.059 Uiso 1 1 calc R U . . .
H70B H 0.3337 0.2988 0.8400 0.059 Uiso 1 1 calc R U . . .
H70C H 0.3762 0.2378 0.9212 0.059 Uiso 1 1 calc R U . . .
C71 C 0.74865(19) 0.11644(15) 0.76016(14) 0.0535(6) Uani 1 1 d . . . . .
H71A H 0.8108 0.1342 0.7417 0.080 Uiso 1 1 calc R U . . .
H71B H 0.7177 0.1106 0.7195 0.080 Uiso 1 1 calc R U . . .
H71C H 0.7693 0.0573 0.7991 0.080 Uiso 1 1 calc R U . . .
C72 C 0.65858(15) 0.39973(13) 0.83952(11) 0.0363(4) Uani 1 1 d . . . . .
H72A H 0.7338 0.3743 0.8501 0.054 Uiso 1 1 calc R U . . .
H72B H 0.6185 0.4225 0.8802 0.054 Uiso 1 1 calc R U . . .
H72C H 0.6459 0.4506 0.7934 0.054 Uiso 1 1 calc R U . . .
C73 C 0.43183(12) 0.59065(11) 0.76125(9) 0.0221(3) Uani 1 1 d . . . . .
C74 C 0.45035(13) 0.63108(11) 0.68913(9) 0.0235(3) Uani 1 1 d . . . . .
C75 C 0.54286(13) 0.69046(11) 0.76339(9) 0.0240(3) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
S1 P1 2.1573(6) . ?
S1 P2 2.1704(6) . ?
P1 N1 1.7342(14) . ?
P1 N2 1.7498(14) . ?
N1 C1 1.418(2) . ?
N1 P2 1.7279(14) . ?
C1 C2 1.406(2) . ?
C1 C6 1.410(2) . ?
S3 C73 1.7496(16) . ?
S3 C75 1.7618(16) . ?
N2 C73 1.398(2) . ?
N2 C49 1.455(2) . ?
P2 C74 1.8120(17) . ?
C2 C3 1.393(2) . ?
C2 C7 1.503(2) . ?
S2 C74 1.7486(16) . ?
S2 C75 1.7586(17) . ?
N3 C75 1.272(2) . ?
N3 C25 1.414(2) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.496(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.388(3) . ?
C8 C13 1.504(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 C14 1.512(3) . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.503(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.406(2) . ?
C16 C17 1.407(2) . ?
C18 C17 1.387(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C17 C22 1.509(2) . ?
C19 C20 1.382(3) . ?
C19 C23 1.508(3) . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 C27 1.394(2) . ?
C26 C25 1.409(2) . ?
C26 C31 1.496(3) . ?
C25 C30 1.409(3) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.497(3) . ?
C31 C32 1.400(3) . ?
C31 C36 1.411(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.505(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 C38 1.510(3) . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.508(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.402(3) . ?
C40 C45 1.409(3) . ?
C41 C42 1.389(3) . ?
C41 C46 1.506(3) . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 C47 1.509(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.509(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.411(2) . ?
C49 C54 1.411(2) . ?
C50 C51 1.398(2) . ?
C50 C55 1.505(2) . ?
C51 C52 1.381(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(2) . ?
C53 H53 0.9500 . ?
C54 C64 1.497(2) . ?
C55 C56 1.410(3) . ?
C55 C60 1.410(2) . ?
C56 C57 1.390(3) . ?
C56 C61 1.512(3) . ?
C57 C58 1.381(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(3) . ?
C58 C62 1.512(3) . ?
C59 C60 1.390(3) . ?
C59 H59 0.9500 . ?
C60 C63 1.502(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.400(2) . ?
C64 C65 1.417(2) . ?
C65 C66 1.387(3) . ?
C65 C70 1.510(3) . ?
C66 C67 1.388(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(3) . ?
C67 C71 1.511(3) . ?
C68 C69 1.393(3) . ?
C68 H68 0.9500 . ?
C69 C72 1.504(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.354(2) . ?

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 S1 P2 77.49(2) . . ?
N1 P1 N2 99.12(7) . . ?
N1 P1 S1 84.97(5) . . ?
N2 P1 S1 101.67(5) . . ?
C1 N1 P2 126.93(11) . . ?
C1 N1 P1 129.17(11) . . ?
P2 N1 P1 102.95(7) . . ?
C2 C1 C6 120.05(15) . . ?
C2 C1 N1 120.02(14) . . ?
C6 C1 N1 119.81(14) . . ?
C73 S3 C75 96.24(8) . . ?
C73 N2 C49 118.79(13) . . ?
C73 N2 P1 120.40(11) . . ?
C49 N2 P1 118.55(10) . . ?
N1 P2 C74 98.05(7) . . ?
N1 P2 S1 84.71(5) . . ?
C74 P2 S1 95.45(6) . . ?
C3 C2 C1 118.40(16) . . ?
C3 C2 C7 118.16(15) . . ?
C1 C2 C7 123.27(15) . . ?
C74 S2 C75 96.49(8) . . ?
C75 N3 C25 125.07(15) . . ?
C4 C3 C2 121.76(17) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.12(17) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.51(17) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.38(16) . . ?
C5 C6 C16 118.84(15) . . ?
C1 C6 C16 122.12(14) . . ?
C8 C7 C12 119.55(15) . . ?
C8 C7 C2 121.29(15) . . ?
C12 C7 C2 118.98(15) . . ?
C9 C8 C7 119.20(16) . . ?
C9 C8 C13 120.26(17) . . ?
C7 C8 C13 120.54(16) . . ?
C10 C9 C8 122.27(18) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 117.84(17) . . ?
C9 C10 C14 120.85(19) . . ?
C11 C10 C14 121.30(18) . . ?
C10 C11 C12 122.21(17) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.90(17) . . ?
C11 C12 C15 119.70(16) . . ?
C7 C12 C15 121.35(16) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C14 H14D 109.5 . . ?
C10 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C10 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.26(16) . . ?
C21 C16 C6 122.41(15) . . ?
C17 C16 C6 118.15(15) . . ?
C17 C18 C19 121.72(18) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C17 C16 119.57(17) . . ?
C18 C17 C22 118.12(16) . . ?
C16 C17 C22 122.27(16) . . ?
C20 C19 C18 118.09(18) . . ?
C20 C19 C23 121.3(2) . . ?
C18 C19 C23 120.6(2) . . ?
C19 C20 C21 122.25(18) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 119.04(17) . . ?
C20 C21 C24 118.46(16) . . ?
C16 C21 C24 122.48(16) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C26 C25 118.53(17) . . ?
C27 C26 C31 119.81(16) . . ?
C25 C26 C31 121.61(15) . . ?
C30 C25 C26 120.87(16) . . ?
C30 C25 N3 123.71(15) . . ?
C26 C25 N3 115.06(16) . . ?
C28 C27 C26 121.12(18) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.87(18) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.51(19) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 118.02(17) . . ?
C29 C30 C40 119.49(17) . . ?
C25 C30 C40 122.49(15) . . ?
C32 C31 C36 119.14(18) . . ?
C32 C31 C26 122.26(16) . . ?
C36 C31 C26 118.60(17) . . ?
C33 C32 C31 119.16(18) . . ?
C33 C32 C37 118.47(18) . . ?
C31 C32 C37 122.37(18) . . ?
C34 C33 C32 122.7(2) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 C33 117.3(2) . . ?
C35 C34 C38 121.1(2) . . ?
C33 C34 C38 121.5(2) . . ?
C34 C35 C36 122.4(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 119.21(19) . . ?
C35 C36 C39 119.42(19) . . ?
C31 C36 C39 121.32(19) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.47(17) . . ?
C41 C40 C30 120.77(16) . . ?
C45 C40 C30 119.75(16) . . ?
C42 C41 C40 119.10(18) . . ?
C42 C41 C46 118.77(17) . . ?
C40 C41 C46 122.13(17) . . ?
C43 C42 C41 122.34(18) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 117.75(18) . . ?
C44 C43 C47 121.6(2) . . ?
C42 C43 C47 120.7(2) . . ?
C43 C44 C45 122.07(19) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C40 119.20(18) . . ?
C44 C45 C48 118.64(18) . . ?
C40 C45 C48 122.12(17) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.60(15) . . ?
C50 C49 N2 120.18(14) . . ?
C54 C49 N2 119.22(14) . . ?
C51 C50 C49 118.01(16) . . ?
C51 C50 C55 115.78(15) . . ?
C49 C50 C55 126.07(15) . . ?
C52 C51 C50 121.99(17) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 119.22(16) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.67(17) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C49 118.45(16) . . ?
C53 C54 C64 115.82(15) . . ?
C49 C54 C64 125.70(15) . . ?
C56 C55 C60 118.63(16) . . ?
C56 C55 C50 121.35(16) . . ?
C60 C55 C50 119.33(16) . . ?
C57 C56 C55 118.95(17) . . ?
C57 C56 C61 117.17(17) . . ?
C55 C56 C61 123.84(17) . . ?
C58 C57 C56 122.99(19) . . ?
C58 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C57 C58 C59 117.44(18) . . ?
C57 C58 C62 121.6(2) . . ?
C59 C58 C62 121.0(2) . . ?
C58 C59 C60 122.14(18) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C59 C60 C55 119.76(17) . . ?
C59 C60 C63 118.11(17) . . ?
C55 C60 C63 122.11(16) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 119.16(16) . . ?
C69 C64 C54 121.72(16) . . ?
C65 C64 C54 118.57(15) . . ?
C66 C65 C64 119.36(17) . . ?
C66 C65 C70 119.43(17) . . ?
C64 C65 C70 121.20(17) . . ?
C65 C66 C67 122.04(18) . . ?
C65 C66 H66 119.0 . . ?
C67 C66 H66 119.0 . . ?
C68 C67 C66 117.85(18) . . ?
C68 C67 C71 120.76(19) . . ?
C66 C67 C71 121.37(18) . . ?
C67 C68 C69 122.38(18) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C64 119.20(17) . . ?
C68 C69 C72 118.80(16) . . ?
C64 C69 C72 121.99(16) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N2 123.98(15) . . ?
C74 C73 S3 116.99(12) . . ?
N2 C73 S3 118.60(12) . . ?
C73 C74 S2 116.77(12) . . ?
C73 C74 P2 123.79(12) . . ?
S2 C74 P2 117.61(9) . . ?
N3 C75 S2 129.90(13) . . ?
N3 C75 S3 116.81(13) . . ?
S2 C75 S3 113.03(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C1 -116.18(14) . . . . ?
S1 P1 N1 C1 142.79(14) . . . . ?
N2 P1 N1 P2 74.53(8) . . . . ?
S1 P1 N1 P2 -26.51(6) . . . . ?
P2 N1 C1 C2 -39.1(2) . . . . ?
P1 N1 C1 C2 153.98(13) . . . . ?
P2 N1 C1 C6 136.95(14) . . . . ?
P1 N1 C1 C6 -30.0(2) . . . . ?
N1 P1 N2 C73 -45.38(13) . . . . ?
S1 P1 N2 C73 41.33(13) . . . . ?
N1 P1 N2 C49 151.88(12) . . . . ?
S1 P1 N2 C49 -121.42(11) . . . . ?
C1 N1 P2 C74 121.95(14) . . . . ?
P1 N1 P2 C74 -68.42(8) . . . . ?
C1 N1 P2 S1 -143.27(14) . . . . ?
P1 N1 P2 S1 26.35(6) . . . . ?
C6 C1 C2 C3 8.5(3) . . . . ?
N1 C1 C2 C3 -175.48(16) . . . . ?
C6 C1 C2 C7 -166.70(16) . . . . ?
N1 C1 C2 C7 9.3(2) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C7 C2 C3 C4 174.23(19) . . . . ?
C2 C3 C4 C5 -4.5(3) . . . . ?
C3 C4 C5 C6 3.0(3) . . . . ?
C4 C5 C6 C1 4.2(3) . . . . ?
C4 C5 C6 C16 -166.74(18) . . . . ?
C2 C1 C6 C5 -9.9(2) . . . . ?
N1 C1 C6 C5 174.02(15) . . . . ?
C2 C1 C6 C16 160.68(16) . . . . ?
N1 C1 C6 C16 -15.4(2) . . . . ?
C3 C2 C7 C8 96.8(2) . . . . ?
C1 C2 C7 C8 -88.0(2) . . . . ?
C3 C2 C7 C12 -78.3(2) . . . . ?
C1 C2 C7 C12 96.8(2) . . . . ?
C12 C7 C8 C9 -1.9(3) . . . . ?
C2 C7 C8 C9 -177.04(16) . . . . ?
C12 C7 C8 C13 177.99(17) . . . . ?
C2 C7 C8 C13 2.9(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C13 C8 C9 C10 -178.93(18) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C14 -178.44(18) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C14 C10 C11 C12 178.04(18) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C10 C11 C12 C15 -177.71(18) . . . . ?
C8 C7 C12 C11 1.5(2) . . . . ?
C2 C7 C12 C11 176.77(15) . . . . ?
C8 C7 C12 C15 179.02(17) . . . . ?
C2 C7 C12 C15 -5.8(2) . . . . ?
C5 C6 C16 C21 -66.9(2) . . . . ?
C1 C6 C16 C21 122.54(18) . . . . ?
C5 C6 C16 C17 108.13(19) . . . . ?
C1 C6 C16 C17 -62.4(2) . . . . ?
C19 C18 C17 C16 1.6(3) . . . . ?
C19 C18 C17 C22 -176.12(18) . . . . ?
C21 C16 C17 C18 -2.9(2) . . . . ?
C6 C16 C17 C18 -178.12(16) . . . . ?
C21 C16 C17 C22 174.75(16) . . . . ?
C6 C16 C17 C22 -0.5(2) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C17 C18 C19 C23 178.7(2) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C23 C19 C20 C21 -179.6(2) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C19 C20 C21 C24 -178.35(18) . . . . ?
C17 C16 C21 C20 2.0(2) . . . . ?
C6 C16 C21 C20 177.02(16) . . . . ?
C17 C16 C21 C24 -179.50(16) . . . . ?
C6 C16 C21 C24 -4.5(3) . . . . ?
C27 C26 C25 C30 3.0(3) . . . . ?
C31 C26 C25 C30 -174.49(16) . . . . ?
C27 C26 C25 N3 176.30(16) . . . . ?
C31 C26 C25 N3 -1.2(2) . . . . ?
C75 N3 C25 C30 -61.1(2) . . . . ?
C75 N3 C25 C26 125.75(18) . . . . ?
C25 C26 C27 C28 -3.2(3) . . . . ?
C31 C26 C27 C28 174.29(18) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 C25 -1.2(3) . . . . ?
C28 C29 C30 C40 179.90(18) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
N3 C25 C30 C29 -173.53(16) . . . . ?
C26 C25 C30 C40 178.04(16) . . . . ?
N3 C25 C30 C40 5.3(3) . . . . ?
C27 C26 C31 C32 112.8(2) . . . . ?
C25 C26 C31 C32 -69.8(2) . . . . ?
C27 C26 C31 C36 -67.6(2) . . . . ?
C25 C26 C31 C36 109.8(2) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
C26 C31 C32 C33 -179.96(16) . . . . ?
C36 C31 C32 C37 -179.42(17) . . . . ?
C26 C31 C32 C37 0.2(3) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C37 C32 C33 C34 179.28(19) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C32 C33 C34 C38 -177.4(2) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C38 C34 C35 C36 177.4(2) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C34 C35 C36 C39 -176.8(2) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
C26 C31 C36 C35 179.91(17) . . . . ?
C32 C31 C36 C39 176.93(18) . . . . ?
C26 C31 C36 C39 -2.7(3) . . . . ?
C29 C30 C40 C41 115.77(19) . . . . ?
C25 C30 C40 C41 -63.1(2) . . . . ?
C29 C30 C40 C45 -63.4(2) . . . . ?
C25 C30 C40 C45 117.78(19) . . . . ?
C45 C40 C41 C42 -3.1(2) . . . . ?
C30 C40 C41 C42 177.77(16) . . . . ?
C45 C40 C41 C46 176.33(16) . . . . ?
C30 C40 C41 C46 -2.8(3) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C46 C41 C42 C43 -177.81(17) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C41 C42 C43 C47 -178.97(19) . . . . ?
C42 C43 C44 C45 -1.8(3) . . . . ?
C47 C43 C44 C45 178.00(19) . . . . ?
C43 C44 C45 C40 0.3(3) . . . . ?
C43 C44 C45 C48 -177.60(18) . . . . ?
C41 C40 C45 C44 2.2(3) . . . . ?
C30 C40 C45 C44 -178.68(16) . . . . ?
C41 C40 C45 C48 179.98(16) . . . . ?
C30 C40 C45 C48 -0.9(3) . . . . ?
C73 N2 C49 C50 68.7(2) . . . . ?
P1 N2 C49 C50 -128.25(14) . . . . ?
C73 N2 C49 C54 -111.12(17) . . . . ?
P1 N2 C49 C54 51.91(18) . . . . ?
C54 C49 C50 C51 2.8(2) . . . . ?
N2 C49 C50 C51 -177.04(15) . . . . ?
C54 C49 C50 C55 -172.67(16) . . . . ?
N2 C49 C50 C55 7.5(2) . . . . ?
C49 C50 C51 C52 -1.5(3) . . . . ?
C55 C50 C51 C52 174.42(17) . . . . ?
C50 C51 C52 C53 -0.6(3) . . . . ?
C51 C52 C53 C54 1.4(3) . . . . ?
C52 C53 C54 C49 -0.2(3) . . . . ?
C52 C53 C54 C64 -178.34(16) . . . . ?
C50 C49 C54 C53 -2.0(2) . . . . ?
N2 C49 C54 C53 177.84(15) . . . . ?
C50 C49 C54 C64 175.99(16) . . . . ?
N2 C49 C54 C64 -4.2(2) . . . . ?
C51 C50 C55 C56 62.8(2) . . . . ?
C49 C50 C55 C56 -121.69(19) . . . . ?
C51 C50 C55 C60 -107.63(19) . . . . ?
C49 C50 C55 C60 67.9(2) . . . . ?
C60 C55 C56 C57 -2.8(2) . . . . ?
C50 C55 C56 C57 -173.20(16) . . . . ?
C60 C55 C56 C61 174.85(16) . . . . ?
C50 C55 C56 C61 4.4(3) . . . . ?
C55 C56 C57 C58 2.7(3) . . . . ?
C61 C56 C57 C58 -175.03(18) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C56 C57 C58 C62 179.76(19) . . . . ?
C57 C58 C59 C60 -2.1(3) . . . . ?
C62 C58 C59 C60 177.82(19) . . . . ?
C58 C59 C60 C55 2.0(3) . . . . ?
C58 C59 C60 C63 -179.44(17) . . . . ?
C56 C55 C60 C59 0.5(2) . . . . ?
C50 C55 C60 C59 171.13(15) . . . . ?
C56 C55 C60 C63 -177.99(16) . . . . ?
C50 C55 C60 C63 -7.4(2) . . . . ?
C53 C54 C64 C69 -98.83(19) . . . . ?
C49 C54 C64 C69 83.1(2) . . . . ?
C53 C54 C64 C65 72.5(2) . . . . ?
C49 C54 C64 C65 -105.55(19) . . . . ?
C69 C64 C65 C66 -0.8(3) . . . . ?
C54 C64 C65 C66 -172.34(16) . . . . ?
C69 C64 C65 C70 178.93(16) . . . . ?
C54 C64 C65 C70 7.4(2) . . . . ?
C64 C65 C66 C67 0.9(3) . . . . ?
C70 C65 C66 C67 -178.80(18) . . . . ?
C65 C66 C67 C68 -0.9(3) . . . . ?
C65 C66 C67 C71 177.54(19) . . . . ?
C66 C67 C68 C69 0.7(3) . . . . ?
C71 C67 C68 C69 -177.70(18) . . . . ?
C67 C68 C69 C64 -0.6(3) . . . . ?
C67 C68 C69 C72 -179.74(17) . . . . ?
C65 C64 C69 C68 0.7(2) . . . . ?
C54 C64 C69 C68 171.92(16) . . . . ?
C65 C64 C69 C72 179.72(16) . . . . ?
C54 C64 C69 C72 -9.0(3) . . . . ?
C49 N2 C73 C74 174.42(15) . . . . ?
P1 N2 C73 C74 11.7(2) . . . . ?
C49 N2 C73 S3 2.21(19) . . . . ?
P1 N2 C73 S3 -160.49(8) . . . . ?
C75 S3 C73 C74 -5.21(14) . . . . ?
C75 S3 C73 N2 167.54(13) . . . . ?
N2 C73 C74 S2 -170.68(12) . . . . ?
S3 C73 C74 S2 1.64(18) . . . . ?
N2 C73 C74 P2 -6.5(2) . . . . ?
S3 C73 C74 P2 165.85(9) . . . . ?
C75 S2 C74 C73 2.84(15) . . . . ?
C75 S2 C74 P2 -162.37(10) . . . . ?
N1 P2 C74 C73 35.80(16) . . . . ?
S1 P2 C74 C73 -49.61(15) . . . . ?
N1 P2 C74 S2 -160.12(9) . . . . ?
S1 P2 C74 S2 114.47(9) . . . . ?
C25 N3 C75 S2 -2.2(3) . . . . ?
C25 N3 C75 S3 -175.87(13) . . . . ?
C74 S2 C75 N3 179.92(16) . . . . ?
C74 S2 C75 S3 -6.18(10) . . . . ?
C73 S3 C75 N3 -178.39(13) . . . . ?
C73 S3 C75 S2 6.85(10) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.046


