# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_g412_mn
_database_code_depnum_ccdc_archive 'CCDC 2117070'
loop_
_audit_author_name
_audit_author_address
'Nicholas Birchall'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

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




_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H50 N4 P2, 2(I)'
_chemical_formula_sum            'C42 H50 I2 N4 P2'
_chemical_formula_weight         926.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1170(11)
_cell_length_b                   31.818(3)
_cell_length_c                   12.8882(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.567(10)
_cell_angle_gamma                90
_cell_volume                     4135.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4928
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      66.5

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    12.928
_shelx_estimated_absorpt_T_min   0.364
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4710
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Blessing, 1995)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'phi and omega, scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36737
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.777
_diffrn_reflns_theta_max         66.528
_diffrn_reflns_theta_full        66.528
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             7005
_reflns_number_gt                4926
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     470
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.33135(14) 0.61543(6) 0.59371(12) 0.0365(4) Uani 1 1 d D . . . .
H1P H 0.368(5) 0.6522(7) 0.582(3) 0.055 Uiso 1 1 d D U . . .
P2 P 0.25187(13) 0.62878(5) 0.74990(11) 0.0245(3) Uani 1 1 d D . . . .
H2P H 0.231(4) 0.5912(6) 0.769(4) 0.037 Uiso 1 1 d D U . . .
N1 N 0.1565(4) 0.64458(14) 0.4229(3) 0.0209(10) Uani 1 1 d . . . . .
N2 N 0.0721(4) 0.59505(14) 0.5118(3) 0.0197(10) Uani 1 1 d . . . . .
N3 N 0.4974(4) 0.66393(15) 0.8264(4) 0.0235(11) Uani 1 1 d . . . . .
N4 N 0.4974(4) 0.59669(14) 0.8458(3) 0.0203(10) Uani 1 1 d . . . . .
C1 C 0.1794(5) 0.62011(18) 0.5080(4) 0.0215(13) Uani 1 1 d D . . . .
C2 C 0.4219(5) 0.62905(19) 0.8106(4) 0.0216(12) Uani 1 1 d D . . . .
C3 C 0.2484(5) 0.71570(18) 0.4361(4) 0.0222(12) Uani 1 1 d . . . . .
C4 C 0.2428(5) 0.67695(18) 0.3859(4) 0.0228(13) Uani 1 1 d . . . . .
C5 C 0.3109(5) 0.6670(2) 0.2994(4) 0.0267(14) Uani 1 1 d . . . . .
C6 C 0.4011(5) 0.7386(2) 0.3103(4) 0.0271(14) Uani 1 1 d . . . . .
C7 C 0.1211(5) 0.52685(19) 0.5930(4) 0.0244(13) Uani 1 1 d . . . . .
C8 C 0.0542(5) 0.56525(17) 0.5938(4) 0.0188(12) Uani 1 1 d . . . . .
C9 C -0.0283(5) 0.57654(18) 0.6703(4) 0.0227(13) Uani 1 1 d . . . . .
C10 C 0.0172(6) 0.5086(2) 0.7525(5) 0.0317(15) Uani 1 1 d . . . . .
C11 C 0.4903(5) 0.72722(18) 0.7158(4) 0.0221(12) Uani 1 1 d . . . . .
C12 C 0.4507(5) 0.70632(18) 0.8025(4) 0.0222(13) Uani 1 1 d . . . . .
C13 C 0.3625(5) 0.72476(19) 0.8699(4) 0.0228(13) Uani 1 1 d . . . . .
C14 C 0.3384(5) 0.78374(19) 0.7514(5) 0.0265(13) Uani 1 1 d . . . . .
C15 C 0.5019(5) 0.52472(18) 0.7754(4) 0.0216(12) Uani 1 1 d . . . . .
C16 C 0.4559(5) 0.55254(17) 0.8481(4) 0.0207(12) Uani 1 1 d . . . . .
C17 C 0.3724(5) 0.54028(19) 0.9242(4) 0.0221(13) Uani 1 1 d . . . . .
C18 C 0.3759(5) 0.46955(18) 0.8534(4) 0.0227(13) Uani 1 1 d . . . . .
C19 C 0.0329(5) 0.63546(19) 0.3750(4) 0.0268(13) Uani 1 1 d . . . . .
H19 H -0.0072 0.6484 0.3139 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0207(6) 0.60473(19) 0.4309(4) 0.0263(13) Uani 1 1 d . . . . .
H20 H -0.1055 0.5922 0.4171 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6201(5) 0.6531(2) 0.8713(4) 0.0250(13) Uani 1 1 d . . . . .
H21 H 0.6911 0.6718 0.8905 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6209(5) 0.61099(19) 0.8833(4) 0.0238(13) Uani 1 1 d . . . . .
H22 H 0.6928 0.5944 0.9121 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3889(6) 0.6993(2) 0.2634(4) 0.0282(14) Uani 1 1 d . . . . .
H23 H 0.4361 0.6941 0.2038 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3314(5) 0.74582(19) 0.3964(5) 0.0241(13) Uani 1 1 d . . . . .
H24 H 0.3403 0.7724 0.4300 0.029 Uiso 1 1 calc R U . . .
C25 C -0.0442(5) 0.5478(2) 0.7493(5) 0.0292(14) Uani 1 1 d . . . . .
H25 H -0.0989 0.5551 0.8031 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1014(6) 0.4989(2) 0.6749(5) 0.0269(14) Uani 1 1 d . . . . .
H26 H 0.1465 0.4727 0.6776 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3093(5) 0.76308(19) 0.8417(5) 0.0265(13) Uani 1 1 d . . . . .
H27 H 0.2502 0.7760 0.8857 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4329(5) 0.76610(19) 0.6912(5) 0.0258(13) Uani 1 1 d . . . . .
H28 H 0.4586 0.7809 0.6321 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3352(6) 0.49837(19) 0.9252(4) 0.0241(13) Uani 1 1 d . . . . .
H29 H 0.2798 0.4891 0.9768 0.029 Uiso 1 1 calc R U . . .
C30 C 0.4583(5) 0.48327(18) 0.7800(4) 0.0234(13) Uani 1 1 d . . . . .
H30 H 0.4864 0.4637 0.7306 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1665(6) 0.72518(19) 0.5257(5) 0.0284(14) Uani 1 1 d . . . . .
H31A H 0.2017 0.7096 0.5873 0.043 Uiso 1 1 calc R U . . .
H31B H 0.0744 0.7168 0.5075 0.043 Uiso 1 1 calc R U . . .
H31C H 0.1699 0.7554 0.5405 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2992(6) 0.6257(2) 0.2450(5) 0.0338(15) Uani 1 1 d . . . . .
H32A H 0.3771 0.6213 0.2057 0.051 Uiso 1 1 calc R U . . .
H32B H 0.2190 0.6255 0.1971 0.051 Uiso 1 1 calc R U . . .
H32C H 0.2939 0.6032 0.2964 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4829(6) 0.7722(2) 0.2654(5) 0.0356(16) Uani 1 1 d . . . . .
H33A H 0.5028 0.7942 0.3176 0.053 Uiso 1 1 calc R U . . .
H33B H 0.4336 0.7845 0.2042 0.053 Uiso 1 1 calc R U . . .
H33C H 0.5659 0.7600 0.2450 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2075(6) 0.5139(2) 0.5085(5) 0.0282(14) Uani 1 1 d . . . . .
H34A H 0.2914 0.5294 0.5164 0.042 Uiso 1 1 calc R U . . .
H34B H 0.1619 0.5201 0.4403 0.042 Uiso 1 1 calc R U . . .
H34C H 0.2254 0.4836 0.5137 0.042 Uiso 1 1 calc R U . . .
C35 C -0.0972(6) 0.61867(19) 0.6701(5) 0.0292(14) Uani 1 1 d . . . . .
H35A H -0.1763 0.6180 0.6210 0.044 Uiso 1 1 calc R U . . .
H35B H -0.0367 0.6406 0.6490 0.044 Uiso 1 1 calc R U . . .
H35C H -0.1233 0.6248 0.7401 0.044 Uiso 1 1 calc R U . . .
C36 C -0.0091(7) 0.4774(2) 0.8362(6) 0.0457(18) Uani 1 1 d . . . . .
H36A H -0.1039 0.4708 0.8323 0.068 Uiso 1 1 calc R U . . .
H36B H 0.0182 0.4894 0.9045 0.068 Uiso 1 1 calc R U . . .
H36C H 0.0415 0.4516 0.8261 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5939(6) 0.7088(2) 0.6497(5) 0.0302(14) Uani 1 1 d . . . . .
H37A H 0.5856 0.6782 0.6481 0.045 Uiso 1 1 calc R U . . .
H37B H 0.6826 0.7166 0.6795 0.045 Uiso 1 1 calc R U . . .
H37C H 0.5802 0.7199 0.5787 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3269(6) 0.7025(2) 0.9677(5) 0.0318(14) Uani 1 1 d . . . . .
H38A H 0.2501 0.6843 0.9512 0.048 Uiso 1 1 calc R U . . .
H38B H 0.3052 0.7234 1.0196 0.048 Uiso 1 1 calc R U . . .
H38C H 0.4024 0.6856 0.9956 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2661(6) 0.8238(2) 0.7172(5) 0.0338(15) Uani 1 1 d . . . . .
H39A H 0.2455 0.8399 0.7786 0.051 Uiso 1 1 calc R U . . .
H39B H 0.1835 0.8166 0.6759 0.051 Uiso 1 1 calc R U . . .
H39C H 0.3224 0.8407 0.6748 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5937(6) 0.5378(2) 0.6944(5) 0.0292(14) Uani 1 1 d . . . . .
H40A H 0.6834 0.5275 0.7145 0.044 Uiso 1 1 calc R U . . .
H40B H 0.5951 0.5685 0.6894 0.044 Uiso 1 1 calc R U . . .
H40C H 0.5622 0.5258 0.6269 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3251(6) 0.5708(2) 1.0027(4) 0.0285(14) Uani 1 1 d . . . . .
H41A H 0.2382 0.5820 0.9774 0.043 Uiso 1 1 calc R U . . .
H41B H 0.3886 0.5940 1.0127 0.043 Uiso 1 1 calc R U . . .
H41C H 0.3178 0.5564 1.0692 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3305(6) 0.42472(19) 0.8546(5) 0.0316(14) Uani 1 1 d . . . . .
H42A H 0.4035 0.4069 0.8833 0.047 Uiso 1 1 calc R U . . .
H42B H 0.3030 0.4157 0.7835 0.047 Uiso 1 1 calc R U . . .
H42C H 0.2555 0.4223 0.8979 0.047 Uiso 1 1 calc R U . . .
I2 I -0.02250(3) 0.63229(2) 0.98811(3) 0.03020(13) Uani 1 1 d . . . . .
I1 I 0.60349(4) 0.60626(2) 0.44135(3) 0.03194(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.826(6) . ?
P1 P2 2.266(2) . ?
P1 H1P 1.241(15) . ?
P2 C2 1.833(5) . ?
P2 H2P 1.241(15) . ?
N1 C1 1.351(7) . ?
N1 C19 1.380(7) . ?
N1 C4 1.455(7) . ?
N2 C1 1.351(7) . ?
N2 C20 1.381(7) . ?
N2 C8 1.442(7) . ?
N3 C2 1.353(7) . ?
N3 C21 1.371(7) . ?
N3 C12 1.454(8) . ?
N4 C2 1.339(7) . ?
N4 C22 1.381(7) . ?
N4 C16 1.467(7) . ?
C3 C4 1.391(8) . ?
C3 C24 1.398(8) . ?
C3 C31 1.504(8) . ?
C4 C5 1.393(8) . ?
C5 C23 1.398(9) . ?
C5 C32 1.489(9) . ?
C6 C24 1.380(8) . ?
C6 C23 1.390(9) . ?
C6 C33 1.497(8) . ?
C7 C8 1.397(8) . ?
C7 C26 1.406(8) . ?
C7 C34 1.508(8) . ?
C8 C9 1.389(8) . ?
C9 C25 1.386(8) . ?
C9 C35 1.510(8) . ?
C10 C25 1.392(9) . ?
C10 C26 1.399(9) . ?
C10 C36 1.506(9) . ?
C11 C12 1.387(8) . ?
C11 C28 1.393(8) . ?
C11 C37 1.519(8) . ?
C12 C13 1.420(8) . ?
C13 C27 1.370(8) . ?
C13 C38 1.514(8) . ?
C14 C27 1.389(8) . ?
C14 C28 1.396(8) . ?
C14 C39 1.517(9) . ?
C15 C30 1.393(8) . ?
C15 C16 1.395(8) . ?
C15 C40 1.510(8) . ?
C16 C17 1.400(7) . ?
C17 C29 1.386(8) . ?
C17 C41 1.509(8) . ?
C18 C30 1.381(8) . ?
C18 C29 1.388(8) . ?
C18 C42 1.499(8) . ?
C19 C20 1.353(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.349(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 100.42(18) . . ?
C1 P1 H1P 95(2) . . ?
P2 P1 H1P 94(2) . . ?
C2 P2 P1 89.59(17) . . ?
C2 P2 H2P 95(2) . . ?
P1 P2 H2P 94(2) . . ?
C1 N1 C19 109.5(5) . . ?
C1 N1 C4 127.2(5) . . ?
C19 N1 C4 123.3(5) . . ?
C1 N2 C20 109.9(5) . . ?
C1 N2 C8 124.3(5) . . ?
C20 N2 C8 125.7(4) . . ?
C2 N3 C21 109.8(5) . . ?
C2 N3 C12 124.0(4) . . ?
C21 N3 C12 126.2(5) . . ?
C2 N4 C22 109.9(5) . . ?
C2 N4 C16 125.9(4) . . ?
C22 N4 C16 124.1(4) . . ?
N1 C1 N2 106.4(5) . . ?
N1 C1 P1 128.4(4) . . ?
N2 C1 P1 124.8(4) . . ?
N4 C2 N3 106.3(4) . . ?
N4 C2 P2 129.2(4) . . ?
N3 C2 P2 124.5(4) . . ?
C4 C3 C24 116.1(5) . . ?
C4 C3 C31 122.0(5) . . ?
C24 C3 C31 121.8(5) . . ?
C3 C4 C5 124.8(5) . . ?
C3 C4 N1 118.6(5) . . ?
C5 C4 N1 116.6(5) . . ?
C4 C5 C23 115.2(5) . . ?
C4 C5 C32 123.5(5) . . ?
C23 C5 C32 121.2(5) . . ?
C24 C6 C23 117.8(5) . . ?
C24 C6 C33 121.7(6) . . ?
C23 C6 C33 120.5(5) . . ?
C8 C7 C26 116.7(5) . . ?
C8 C7 C34 123.7(5) . . ?
C26 C7 C34 119.6(5) . . ?
C9 C8 C7 123.4(5) . . ?
C9 C8 N2 117.9(5) . . ?
C7 C8 N2 118.7(5) . . ?
C25 C9 C8 117.5(5) . . ?
C25 C9 C35 120.4(5) . . ?
C8 C9 C35 122.1(5) . . ?
C25 C10 C26 118.2(6) . . ?
C25 C10 C36 120.6(6) . . ?
C26 C10 C36 121.2(6) . . ?
C12 C11 C28 117.9(5) . . ?
C12 C11 C37 121.6(5) . . ?
C28 C11 C37 120.5(5) . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 N3 120.4(5) . . ?
C13 C12 N3 117.6(5) . . ?
C27 C13 C12 117.3(5) . . ?
C27 C13 C38 121.5(5) . . ?
C12 C13 C38 121.2(5) . . ?
C27 C14 C28 118.4(6) . . ?
C27 C14 C39 120.8(5) . . ?
C28 C14 C39 120.8(5) . . ?
C30 C15 C16 116.7(5) . . ?
C30 C15 C40 120.2(5) . . ?
C16 C15 C40 123.1(5) . . ?
C15 C16 C17 123.0(5) . . ?
C15 C16 N4 118.9(5) . . ?
C17 C16 N4 118.1(5) . . ?
C29 C17 C16 117.0(5) . . ?
C29 C17 C41 120.8(5) . . ?
C16 C17 C41 122.1(5) . . ?
C30 C18 C29 118.4(5) . . ?
C30 C18 C42 120.7(5) . . ?
C29 C18 C42 120.9(5) . . ?
C20 C19 N1 107.5(5) . . ?
C20 C19 H19 126.3 . . ?
N1 C19 H19 126.3 . . ?
C19 C20 N2 106.7(5) . . ?
C19 C20 H20 126.7 . . ?
N2 C20 H20 126.7 . . ?
C22 C21 N3 107.2(5) . . ?
C22 C21 H21 126.4 . . ?
N3 C21 H21 126.4 . . ?
C21 C22 N4 106.8(5) . . ?
C21 C22 H22 126.6 . . ?
N4 C22 H22 126.6 . . ?
C6 C23 C5 123.4(5) . . ?
C6 C23 H23 118.3 . . ?
C5 C23 H23 118.3 . . ?
C6 C24 C3 122.7(6) . . ?
C6 C24 H24 118.6 . . ?
C3 C24 H24 118.6 . . ?
C9 C25 C10 122.3(5) . . ?
C9 C25 H25 118.8 . . ?
C10 C25 H25 118.8 . . ?
C10 C26 C7 121.9(6) . . ?
C10 C26 H26 119.1 . . ?
C7 C26 H26 119.1 . . ?
C13 C27 C14 122.6(5) . . ?
C13 C27 H27 118.7 . . ?
C14 C27 H27 118.7 . . ?
C11 C28 C14 121.5(5) . . ?
C11 C28 H28 119.3 . . ?
C14 C28 H28 119.3 . . ?
C17 C29 C18 122.3(5) . . ?
C17 C29 H29 118.9 . . ?
C18 C29 H29 118.9 . . ?
C18 C30 C15 122.6(5) . . ?
C18 C30 H30 118.7 . . ?
C15 C30 H30 118.7 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C5 C32 H32A 109.5 . . ?
C5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C33 H33A 109.5 . . ?
C6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C34 H34A 109.5 . . ?
C7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C35 H35A 109.5 . . ?
C9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C36 H36A 109.5 . . ?
C10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C37 H37A 109.5 . . ?
C11 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C11 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C38 H38A 109.5 . . ?
C13 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C13 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C39 H39A 109.5 . . ?
C14 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C14 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C15 C40 H40A 109.5 . . ?
C15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C41 H41A 109.5 . . ?
C17 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C17 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C42 H42A 109.5 . . ?
C18 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C18 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 P2 C2 -172.8(3) . . . . ?
C19 N1 C1 N2 1.5(6) . . . . ?
C4 N1 C1 N2 179.5(5) . . . . ?
C19 N1 C1 P1 174.0(4) . . . . ?
C4 N1 C1 P1 -7.9(8) . . . . ?
C20 N2 C1 N1 -2.0(6) . . . . ?
C8 N2 C1 N1 -177.3(4) . . . . ?
C20 N2 C1 P1 -174.9(4) . . . . ?
C8 N2 C1 P1 9.8(7) . . . . ?
P2 P1 C1 N1 125.8(5) . . . . ?
P2 P1 C1 N2 -62.9(5) . . . . ?
C22 N4 C2 N3 -0.3(6) . . . . ?
C16 N4 C2 N3 177.8(4) . . . . ?
C22 N4 C2 P2 178.4(4) . . . . ?
C16 N4 C2 P2 -3.5(8) . . . . ?
C21 N3 C2 N4 0.1(6) . . . . ?
C12 N3 C2 N4 -177.5(5) . . . . ?
C21 N3 C2 P2 -178.7(4) . . . . ?
C12 N3 C2 P2 3.7(7) . . . . ?
P1 P2 C2 N4 -84.7(5) . . . . ?
P1 P2 C2 N3 93.8(4) . . . . ?
C24 C3 C4 C5 -1.5(8) . . . . ?
C31 C3 C4 C5 176.6(5) . . . . ?
C24 C3 C4 N1 -179.1(5) . . . . ?
C31 C3 C4 N1 -1.0(8) . . . . ?
C1 N1 C4 C3 -77.3(7) . . . . ?
C19 N1 C4 C3 100.5(6) . . . . ?
C1 N1 C4 C5 104.9(6) . . . . ?
C19 N1 C4 C5 -77.3(7) . . . . ?
C3 C4 C5 C23 -0.1(8) . . . . ?
N1 C4 C5 C23 177.6(5) . . . . ?
C3 C4 C5 C32 -177.7(6) . . . . ?
N1 C4 C5 C32 -0.1(8) . . . . ?
C26 C7 C8 C9 0.2(8) . . . . ?
C34 C7 C8 C9 178.1(5) . . . . ?
C26 C7 C8 N2 179.5(5) . . . . ?
C34 C7 C8 N2 -2.6(8) . . . . ?
C1 N2 C8 C9 101.1(6) . . . . ?
C20 N2 C8 C9 -73.5(7) . . . . ?
C1 N2 C8 C7 -78.3(7) . . . . ?
C20 N2 C8 C7 107.1(6) . . . . ?
C7 C8 C9 C25 -0.2(8) . . . . ?
N2 C8 C9 C25 -179.5(5) . . . . ?
C7 C8 C9 C35 178.8(5) . . . . ?
N2 C8 C9 C35 -0.6(7) . . . . ?
C28 C11 C12 C13 -4.9(8) . . . . ?
C37 C11 C12 C13 174.6(5) . . . . ?
C28 C11 C12 N3 174.0(5) . . . . ?
C37 C11 C12 N3 -6.5(8) . . . . ?
C2 N3 C12 C11 -105.0(6) . . . . ?
C21 N3 C12 C11 77.8(7) . . . . ?
C2 N3 C12 C13 73.9(7) . . . . ?
C21 N3 C12 C13 -103.3(6) . . . . ?
C11 C12 C13 C27 4.8(8) . . . . ?
N3 C12 C13 C27 -174.1(5) . . . . ?
C11 C12 C13 C38 -176.3(5) . . . . ?
N3 C12 C13 C38 4.8(8) . . . . ?
C30 C15 C16 C17 1.3(8) . . . . ?
C40 C15 C16 C17 -179.0(5) . . . . ?
C30 C15 C16 N4 -179.2(5) . . . . ?
C40 C15 C16 N4 0.5(8) . . . . ?
C2 N4 C16 C15 105.5(6) . . . . ?
C22 N4 C16 C15 -76.7(7) . . . . ?
C2 N4 C16 C17 -75.0(7) . . . . ?
C22 N4 C16 C17 102.8(6) . . . . ?
C15 C16 C17 C29 -0.2(8) . . . . ?
N4 C16 C17 C29 -179.6(5) . . . . ?
C15 C16 C17 C41 179.3(5) . . . . ?
N4 C16 C17 C41 -0.2(8) . . . . ?
C1 N1 C19 C20 -0.4(6) . . . . ?
C4 N1 C19 C20 -178.5(5) . . . . ?
N1 C19 C20 N2 -0.8(6) . . . . ?
C1 N2 C20 C19 1.7(6) . . . . ?
C8 N2 C20 C19 176.9(5) . . . . ?
C2 N3 C21 C22 0.2(6) . . . . ?
C12 N3 C21 C22 177.7(5) . . . . ?
N3 C21 C22 N4 -0.4(6) . . . . ?
C2 N4 C22 C21 0.4(6) . . . . ?
C16 N4 C22 C21 -177.7(5) . . . . ?
C24 C6 C23 C5 -0.4(9) . . . . ?
C33 C6 C23 C5 -178.0(6) . . . . ?
C4 C5 C23 C6 1.1(8) . . . . ?
C32 C5 C23 C6 178.8(6) . . . . ?
C23 C6 C24 C3 -1.3(8) . . . . ?
C33 C6 C24 C3 176.2(5) . . . . ?
C4 C3 C24 C6 2.2(8) . . . . ?
C31 C3 C24 C6 -175.9(5) . . . . ?
C8 C9 C25 C10 -1.1(8) . . . . ?
C35 C9 C25 C10 179.9(5) . . . . ?
C26 C10 C25 C9 2.4(9) . . . . ?
C36 C10 C25 C9 -176.4(6) . . . . ?
C25 C10 C26 C7 -2.3(9) . . . . ?
C36 C10 C26 C7 176.4(6) . . . . ?
C8 C7 C26 C10 1.1(8) . . . . ?
C34 C7 C26 C10 -176.9(5) . . . . ?
C12 C13 C27 C14 0.2(8) . . . . ?
C38 C13 C27 C14 -178.8(6) . . . . ?
C28 C14 C27 C13 -4.7(9) . . . . ?
C39 C14 C27 C13 173.3(5) . . . . ?
C12 C11 C28 C14 0.0(8) . . . . ?
C37 C11 C28 C14 -179.4(5) . . . . ?
C27 C14 C28 C11 4.7(8) . . . . ?
C39 C14 C28 C11 -173.4(5) . . . . ?
C16 C17 C29 C18 -1.1(8) . . . . ?
C41 C17 C29 C18 179.4(5) . . . . ?
C30 C18 C29 C17 1.2(9) . . . . ?
C42 C18 C29 C17 -178.1(5) . . . . ?
C29 C18 C30 C15 0.1(8) . . . . ?
C42 C18 C30 C15 179.4(5) . . . . ?
C16 C15 C30 C18 -1.3(8) . . . . ?
C40 C15 C30 C18 179.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 I1 0.95 3.02 3.816(6) 142.5 1_455
C21 H21 I2 0.95 3.31 3.862(5) 118.8 1_655
C22 H22 I2 0.95 3.20 3.810(5) 123.4 1_655

_refine_diff_density_max         0.940
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_g557_mn
_database_code_depnum_ccdc_archive 'CCDC 2117071'
loop_
_audit_author_name
_audit_author_address
'Nicholas Birchall'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

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




_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H74 N4 P2, 2(Ga I4), 4(C2 H3 N)'
_chemical_formula_sum            'C62 H86 Ga2 I8 N8 P2'
_chemical_formula_weight         2159.96

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4012(5)
_cell_length_b                   23.3184(9)
_cell_length_c                   14.3517(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.908(2)
_cell_angle_gamma                90
_cell_volume                     4028.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    11509
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      33.2

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             2060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.379
_exptl_absorpt_coefficient_mu    3.812
_shelx_estimated_absorpt_T_min   0.153
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_T_max  0.6233
_exptl_absorpt_process_details   'blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62139
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.703
_diffrn_reflns_theta_max         33.241
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15393
_reflns_number_gt                11510
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Use of rIGU restraints for the solvent acetonitrile.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+5.5149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.00046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15393
_refine_ls_number_parameters     376
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ga1 Ga 0.46915(2) 0.14571(2) 0.28672(2) 0.01949(5) Uani 1 1 d . . . . .
I1 I 0.33515(2) 0.20450(2) 0.35524(2) 0.02417(4) Uani 1 1 d . . . . .
I2 I 0.62407(2) 0.21160(2) 0.26145(2) 0.02721(4) Uani 1 1 d . . . . .
I3 I 0.36782(2) 0.10615(2) 0.12340(2) 0.03379(4) Uani 1 1 d . . . . .
I4 I 0.55052(2) 0.06523(2) 0.40129(2) 0.03435(5) Uani 1 1 d . . . . .
P1 P 0.42900(5) 0.50011(2) 0.43419(4) 0.01761(11) Uani 1 1 d D . . . .
H1 H 0.461(2) 0.5406(9) 0.3913(17) 0.021 Uiso 1 1 d D U . . .
C1 C 0.47622(15) 0.44025(8) 0.37264(14) 0.0121(3) Uani 1 1 d . . . . .
N1 N 0.53828(14) 0.44305(7) 0.30725(12) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.44768(13) 0.38481(7) 0.37774(12) 0.0123(3) Uani 1 1 d . . . . .
C2 C 0.54836(18) 0.38905(9) 0.27162(16) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.5877 0.3792 0.2247 0.022 Uiso 1 1 calc R U . . .
C3 C 0.49196(17) 0.35264(9) 0.31587(16) 0.0176(4) Uani 1 1 d . . . . .
H3 H 0.4844 0.3124 0.3060 0.021 Uiso 1 1 calc R U . . .
C4 C 0.57207(17) 0.49520(9) 0.26703(15) 0.0151(4) Uani 1 1 d . . . . .
C5 C 0.67974(17) 0.51626(9) 0.30388(15) 0.0162(4) Uani 1 1 d . . . . .
C6 C 0.76364(17) 0.48632(9) 0.38267(16) 0.0187(4) Uani 1 1 d . . . . .
H6 H 0.7219 0.4624 0.4201 0.022 Uiso 1 1 calc R U . . .
C7 C 0.8356(2) 0.52846(11) 0.45182(18) 0.0279(5) Uani 1 1 d . . . . .
H7A H 0.8886 0.5072 0.5015 0.042 Uiso 1 1 calc R U . . .
H7B H 0.8762 0.5530 0.4165 0.042 Uiso 1 1 calc R U . . .
H7C H 0.7883 0.5523 0.4819 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8363(2) 0.44624(12) 0.3397(2) 0.0351(6) Uani 1 1 d . . . . .
H8A H 0.8903 0.4271 0.3915 0.053 Uiso 1 1 calc R U . . .
H8B H 0.7895 0.4174 0.2996 0.053 Uiso 1 1 calc R U . . .
H8C H 0.8758 0.4685 0.3004 0.053 Uiso 1 1 calc R U . . .
C9 C 0.70852(19) 0.56540(10) 0.26031(17) 0.0224(5) Uani 1 1 d . . . . .
H9 H 0.7804 0.5815 0.2832 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6348(2) 0.59110(11) 0.18458(17) 0.0255(5) Uani 1 1 d . . . . .
H10 H 0.6569 0.6245 0.1561 0.031 Uiso 1 1 calc R U . . .
C11 C 0.52915(19) 0.56912(10) 0.14930(16) 0.0219(4) Uani 1 1 d . . . . .
H11 H 0.4795 0.5875 0.0971 0.026 Uiso 1 1 calc R U . . .
C12 C 0.49548(17) 0.52010(10) 0.19024(15) 0.0180(4) Uani 1 1 d . . . . .
C13 C 0.38176(18) 0.49454(10) 0.14852(17) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.3707 0.4623 0.1912 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3766(2) 0.46961(14) 0.0492(2) 0.0396(7) Uani 1 1 d . . . . .
H14A H 0.3028 0.4532 0.0229 0.059 Uiso 1 1 calc R U . . .
H14B H 0.3908 0.5000 0.0066 0.059 Uiso 1 1 calc R U . . .
H14C H 0.4330 0.4395 0.0543 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2886(2) 0.53781(13) 0.1445(2) 0.0383(7) Uani 1 1 d . . . . .
H15A H 0.2168 0.5195 0.1172 0.058 Uiso 1 1 calc R U . . .
H15B H 0.2904 0.5514 0.2095 0.058 Uiso 1 1 calc R U . . .
H15C H 0.2985 0.5704 0.1043 0.058 Uiso 1 1 calc R U . . .
C16 C 0.36958(16) 0.36193(8) 0.42897(15) 0.0137(4) Uani 1 1 d . . . . .
C17 C 0.25737(17) 0.36188(9) 0.38040(15) 0.0163(4) Uani 1 1 d . . . . .
C18 C 0.21471(18) 0.38715(10) 0.28084(17) 0.0219(4) Uani 1 1 d . . . . .
H18 H 0.2783 0.4067 0.2624 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1722(3) 0.34035(13) 0.2074(2) 0.0415(7) Uani 1 1 d . . . . .
H19A H 0.2310 0.3120 0.2093 0.062 Uiso 1 1 calc R U . . .
H19B H 0.1077 0.3216 0.2223 0.062 Uiso 1 1 calc R U . . .
H19C H 0.1505 0.3573 0.1431 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1248(3) 0.43151(13) 0.2789(2) 0.0421(7) Uani 1 1 d . . . . .
H20A H 0.0993 0.4468 0.2137 0.063 Uiso 1 1 calc R U . . .
H20B H 0.0622 0.4136 0.2985 0.063 Uiso 1 1 calc R U . . .
H20C H 0.1547 0.4628 0.3232 0.063 Uiso 1 1 calc R U . . .
C21 C 0.18453(18) 0.33586(10) 0.42748(17) 0.0221(5) Uani 1 1 d . . . . .
H21 H 0.1075 0.3344 0.3974 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2229(2) 0.31206(11) 0.51744(18) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.1716 0.2945 0.5483 0.031 Uiso 1 1 calc R U . . .
C23 C 0.33380(19) 0.31320(10) 0.56324(17) 0.0226(5) Uani 1 1 d . . . . .
H23 H 0.3579 0.2969 0.6254 0.027 Uiso 1 1 calc R U . . .
C24 C 0.41119(17) 0.33799(9) 0.51942(15) 0.0160(4) Uani 1 1 d . . . . .
C25 C 0.53428(18) 0.33641(9) 0.56688(16) 0.0187(4) Uani 1 1 d . . . . .
H25 H 0.5705 0.3682 0.5389 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5869(2) 0.28007(11) 0.5455(2) 0.0324(6) Uani 1 1 d . . . . .
H26A H 0.6663 0.2802 0.5770 0.049 Uiso 1 1 calc R U . . .
H26B H 0.5507 0.2479 0.5697 0.049 Uiso 1 1 calc R U . . .
H26C H 0.5772 0.2760 0.4760 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5571(2) 0.34635(12) 0.67452(17) 0.0313(6) Uani 1 1 d . . . . .
H27A H 0.6374 0.3450 0.7024 0.047 Uiso 1 1 calc R U . . .
H27B H 0.5284 0.3840 0.6869 0.047 Uiso 1 1 calc R U . . .
H27C H 0.5204 0.3165 0.7037 0.047 Uiso 1 1 calc R U . . .
N1S N 0.4159(3) 0.2201(2) 0.8135(4) 0.0971(15) Uani 1 1 d . U . . .
C1S C 0.4120(3) 0.2385(2) 0.8845(4) 0.0706(12) Uani 1 1 d . U . . .
C2S C 0.4084(4) 0.2631(2) 0.9779(3) 0.0798(13) Uani 1 1 d . U . . .
H2S1 H 0.4671 0.2919 0.9965 0.120 Uiso 1 1 calc R U . . .
H2S2 H 0.4198 0.2326 1.0263 0.120 Uiso 1 1 calc R U . . .
H2S3 H 0.3359 0.2811 0.9732 0.120 Uiso 1 1 calc R U . . .
N2S N 0.6456(2) 0.36348(14) 0.07473(19) 0.0513(7) Uani 1 1 d . U . . .
C3S C 0.7389(3) 0.36671(15) 0.0878(2) 0.0440(8) Uani 1 1 d . U . . .
C4S C 0.8591(3) 0.3719(2) 0.1057(3) 0.0754(14) Uani 1 1 d . U . . .
H4S1 H 0.8807 0.4120 0.1195 0.113 Uiso 1 1 calc R U . . .
H4S2 H 0.8833 0.3593 0.0488 0.113 Uiso 1 1 calc R U . . .
H4S3 H 0.8943 0.3480 0.1607 0.113 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 I1 2.5285(3) . ?
Ga1 I4 2.5390(3) . ?
Ga1 I3 2.5511(3) . ?
Ga1 I2 2.5530(3) . ?
P1 C1 1.822(2) . ?
P1 P1 2.2517(12) 3_666 ?
P1 H1 1.245(16) . ?
C1 N2 1.347(2) . ?
C1 N1 1.351(2) . ?
N1 C2 1.376(3) . ?
N1 C4 1.451(3) . ?
N2 C3 1.374(2) . ?
N2 C16 1.451(2) . ?
C2 C3 1.352(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C12 1.397(3) . ?
C4 C5 1.401(3) . ?
C5 C9 1.392(3) . ?
C5 C6 1.511(3) . ?
C6 C7 1.523(3) . ?
C6 C8 1.527(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.515(3) . ?
C13 C15 1.525(4) . ?
C13 C14 1.527(3) . ?
C13 H13 1.0000 . ?
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 C24 1.393(3) . ?
C16 C17 1.398(3) . ?
C17 C21 1.391(3) . ?
C17 C18 1.518(3) . ?
C18 C20 1.516(3) . ?
C18 C19 1.521(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.515(3) . ?
C25 C27 1.520(3) . ?
C25 C26 1.530(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1S C1S 1.117(6) . ?
C1S C2S 1.469(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.129(4) . ?
C3S C4S 1.456(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ga1 I4 110.180(11) . . ?
I1 Ga1 I3 109.195(11) . . ?
I4 Ga1 I3 111.039(11) . . ?
I1 Ga1 I2 108.442(11) . . ?
I4 Ga1 I2 109.955(11) . . ?
I3 Ga1 I2 107.964(11) . . ?
C1 P1 P1 97.31(7) . 3_666 ?
C1 P1 H1 99.3(11) . . ?
P1 P1 H1 97.9(12) 3_666 . ?
N2 C1 N1 106.56(16) . . ?
N2 C1 P1 126.13(14) . . ?
N1 C1 P1 127.08(15) . . ?
C1 N1 C2 109.38(16) . . ?
C1 N1 C4 125.75(17) . . ?
C2 N1 C4 123.97(16) . . ?
C1 N2 C3 109.75(16) . . ?
C1 N2 C16 126.62(16) . . ?
C3 N2 C16 123.08(16) . . ?
C3 C2 N1 107.26(17) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 107.04(18) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C12 C4 C5 123.90(19) . . ?
C12 C4 N1 117.11(18) . . ?
C5 C4 N1 118.93(18) . . ?
C9 C5 C4 116.3(2) . . ?
C9 C5 C6 120.77(19) . . ?
C4 C5 C6 122.87(19) . . ?
C5 C6 C7 112.31(19) . . ?
C5 C6 C8 110.34(19) . . ?
C7 C6 C8 110.3(2) . . ?
C5 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C8 C6 H6 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C5 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C5 C9 H9 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C4 117.2(2) . . ?
C11 C12 C13 120.0(2) . . ?
C4 C12 C13 122.69(19) . . ?
C12 C13 C15 112.3(2) . . ?
C12 C13 C14 110.16(19) . . ?
C15 C13 C14 110.8(2) . . ?
C12 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C16 C17 124.44(18) . . ?
C24 C16 N2 118.46(17) . . ?
C17 C16 N2 116.94(18) . . ?
C21 C17 C16 116.3(2) . . ?
C21 C17 C18 120.43(19) . . ?
C16 C17 C18 123.28(18) . . ?
C20 C18 C17 111.7(2) . . ?
C20 C18 C19 110.2(2) . . ?
C17 C18 C19 111.0(2) . . ?
C20 C18 H18 107.9 . . ?
C17 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C17 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C17 C21 H21 119.6 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C16 116.47(19) . . ?
C23 C24 C25 121.1(2) . . ?
C16 C24 C25 122.42(18) . . ?
C24 C25 C27 112.02(19) . . ?
C24 C25 C26 111.25(19) . . ?
C27 C25 C26 110.5(2) . . ?
C24 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1S C1S C2S 179.2(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 178.9(4) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P1 C1 N2 92.85(18) 3_666 . . . ?
P1 P1 C1 N1 -93.26(18) 3_666 . . . ?
N2 C1 N1 C2 0.0(2) . . . . ?
P1 C1 N1 C2 -174.89(16) . . . . ?
N2 C1 N1 C4 169.38(18) . . . . ?
P1 C1 N1 C4 -5.5(3) . . . . ?
N1 C1 N2 C3 0.2(2) . . . . ?
P1 C1 N2 C3 175.10(16) . . . . ?
N1 C1 N2 C16 -171.51(18) . . . . ?
P1 C1 N2 C16 3.4(3) . . . . ?
C1 N1 C2 C3 -0.1(2) . . . . ?
C4 N1 C2 C3 -169.77(19) . . . . ?
N1 C2 C3 N2 0.2(2) . . . . ?
C1 N2 C3 C2 -0.3(2) . . . . ?
C16 N2 C3 C2 171.78(19) . . . . ?
C1 N1 C4 C12 -82.8(3) . . . . ?
C2 N1 C4 C12 85.2(2) . . . . ?
C1 N1 C4 C5 99.9(2) . . . . ?
C2 N1 C4 C5 -92.1(2) . . . . ?
C12 C4 C5 C9 0.9(3) . . . . ?
N1 C4 C5 C9 177.99(18) . . . . ?
C12 C4 C5 C6 -175.81(19) . . . . ?
N1 C4 C5 C6 1.3(3) . . . . ?
C9 C5 C6 C7 40.4(3) . . . . ?
C4 C5 C6 C7 -143.1(2) . . . . ?
C9 C5 C6 C8 -83.2(3) . . . . ?
C4 C5 C6 C8 93.3(2) . . . . ?
C4 C5 C9 C10 -0.7(3) . . . . ?
C6 C5 C9 C10 176.1(2) . . . . ?
C5 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C4 0.2(3) . . . . ?
C10 C11 C12 C13 -177.1(2) . . . . ?
C5 C4 C12 C11 -0.7(3) . . . . ?
N1 C4 C12 C11 -177.83(18) . . . . ?
C5 C4 C12 C13 176.6(2) . . . . ?
N1 C4 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C15 -56.1(3) . . . . ?
C4 C12 C13 C15 126.7(2) . . . . ?
C11 C12 C13 C14 68.0(3) . . . . ?
C4 C12 C13 C14 -109.2(3) . . . . ?
C1 N2 C16 C24 -98.8(2) . . . . ?
C3 N2 C16 C24 90.6(2) . . . . ?
C1 N2 C16 C17 85.7(2) . . . . ?
C3 N2 C16 C17 -85.0(2) . . . . ?
C24 C16 C17 C21 0.0(3) . . . . ?
N2 C16 C17 C21 175.25(18) . . . . ?
C24 C16 C17 C18 -178.6(2) . . . . ?
N2 C16 C17 C18 -3.4(3) . . . . ?
C21 C17 C18 C20 56.5(3) . . . . ?
C16 C17 C18 C20 -124.9(2) . . . . ?
C21 C17 C18 C19 -67.0(3) . . . . ?
C16 C17 C18 C19 111.6(2) . . . . ?
C16 C17 C21 C22 0.4(3) . . . . ?
C18 C17 C21 C22 179.1(2) . . . . ?
C17 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C16 1.1(3) . . . . ?
C22 C23 C24 C25 -176.4(2) . . . . ?
C17 C16 C24 C23 -0.8(3) . . . . ?
N2 C16 C24 C23 -175.93(18) . . . . ?
C17 C16 C24 C25 176.75(19) . . . . ?
N2 C16 C24 C25 1.6(3) . . . . ?
C23 C24 C25 C27 -40.0(3) . . . . ?
C16 C24 C25 C27 142.6(2) . . . . ?
C23 C24 C25 C26 84.3(3) . . . . ?
C16 C24 C25 C26 -93.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 N2S 0.95 2.45 3.381(3) 165.1 .
C3 H3 I1 0.95 3.30 4.070(2) 139.7 .
C3 H3 I2 0.95 3.08 3.838(2) 138.1 .
C4S H4S2 I1 0.98 3.08 3.959(4) 149.8 4_665
C4S H4S3 N1S 0.98 2.67 3.603(7) 159.8 4_665

_refine_diff_density_max         1.368
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_g592_mn
_database_code_depnum_ccdc_archive 'CCDC 2117072'
loop_
_audit_author_name
_audit_author_address
'Nicholas Birchall'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

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




_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H73 N4 P2, 2(C4 H8 O), I'
_chemical_formula_sum            'C62 H89 I N4 O2 P2'
_chemical_formula_weight         1111.21

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'
I I -0.4742 1.8119 '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'

_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                   12.5439(5)
_cell_length_b                   30.8252(12)
_cell_length_c                   15.6529(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.466(2)
_cell_angle_gamma                90
_cell_volume                     6050.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9286
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      26.4

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.626
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56955
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12446
_reflns_number_gt                9286
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
P1-atom, H(P2) and one thf moiety disordered. Disordered C-atom 
refined isotropically.

Occupancy of P1 determined by free refinement at the isotropic 
stage and fixed (for P1A, P1B and H2A, H2B).

Use of restraints (SIMU, DELU, SADI, DFIX) for the refinement of the 
disordered P and H(P) and constraints (EADP) and restraints 
(RIGU SADI, SAME) for the refinement of the thf molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+7.8287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12446
_refine_ls_number_parameters     654
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
I1 I 0.79804(2) 0.61740(2) 0.80057(2) 0.03614(8) Uani 1 1 d . . . . .
P1A P 0.7158(5) 0.37557(15) 0.8366(6) 0.0271(14) Uani 0.55 1 d D U P A 1
P1B P 0.7258(6) 0.37555(18) 0.8171(7) 0.030(2) Uani 0.45 1 d D U P A 2
C1 C 0.7198(2) 0.43269(9) 0.82587(17) 0.0174(6) Uani 1 1 d D . . . .
N1 N 0.80782(18) 0.45552(7) 0.85446(15) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.6891(2) 0.50511(9) 0.81901(19) 0.0257(7) Uani 1 1 d . . . . .
H2 H 0.6541 0.5320 0.8088 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7890(2) 0.49976(9) 0.85003(19) 0.0255(7) Uani 1 1 d . . . . .
H3 H 0.8377 0.5221 0.8660 0.031 Uiso 1 1 calc R U . . .
N2 N 0.64649(18) 0.46411(7) 0.80455(15) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.5463(2) 0.45718(9) 0.75909(18) 0.0202(6) Uani 1 1 d . . . . .
C5 C 0.4517(2) 0.45967(9) 0.80377(19) 0.0233(6) Uani 1 1 d . . . . .
C6 C 0.4502(2) 0.46946(10) 0.89882(19) 0.0276(7) Uani 1 1 d . . . . .
H6 H 0.5144 0.4876 0.9130 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4585(4) 0.42845(12) 0.9524(2) 0.0501(10) Uani 1 1 d . . . . .
H7A H 0.4572 0.4361 1.0131 0.075 Uiso 1 1 calc R U . . .
H7B H 0.3981 0.4093 0.9382 0.075 Uiso 1 1 calc R U . . .
H7C H 0.5254 0.4135 0.9404 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3519(3) 0.49551(13) 0.9242(2) 0.0473(10) Uani 1 1 d . . . . .
H8A H 0.3549 0.5009 0.9859 0.071 Uiso 1 1 calc R U . . .
H8B H 0.3507 0.5233 0.8935 0.071 Uiso 1 1 calc R U . . .
H8C H 0.2873 0.4790 0.9093 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3573(2) 0.45282(11) 0.7576(2) 0.0316(7) Uani 1 1 d . . . . .
H9 H 0.2913 0.4539 0.7861 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3577(3) 0.44448(11) 0.6714(2) 0.0357(8) Uani 1 1 d . . . . .
H10 H 0.2923 0.4391 0.6414 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4515(3) 0.44376(10) 0.6280(2) 0.0303(7) Uani 1 1 d . . . . .
H11 H 0.4500 0.4386 0.5681 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5489(2) 0.45055(9) 0.67085(18) 0.0229(6) Uani 1 1 d . . . . .
C13 C 0.6518(3) 0.45219(11) 0.62160(19) 0.0295(7) Uani 1 1 d . . . . .
H13 H 0.7123 0.4493 0.6641 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6614(4) 0.41552(14) 0.5577(3) 0.0589(12) Uani 1 1 d . . . . .
H14A H 0.6539 0.3877 0.5871 0.088 Uiso 1 1 calc R U . . .
H14B H 0.6052 0.4183 0.5134 0.088 Uiso 1 1 calc R U . . .
H14C H 0.7313 0.4169 0.5313 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6629(4) 0.49567(14) 0.5785(4) 0.0855(19) Uani 1 1 d . . . . .
H15A H 0.6564 0.5188 0.6210 0.128 Uiso 1 1 calc R U . . .
H15B H 0.7328 0.4975 0.5523 0.128 Uiso 1 1 calc R U . . .
H15C H 0.6067 0.4989 0.5344 0.128 Uiso 1 1 calc R U . . .
C16 C 0.9125(2) 0.43667(9) 0.86795(19) 0.0216(6) Uani 1 1 d . . . . .
C17 C 0.9437(2) 0.42235(9) 0.9490(2) 0.0249(6) Uani 1 1 d . . . . .
C18 C 0.8737(2) 0.42587(11) 1.0257(2) 0.0303(7) Uani 1 1 d . . . . .
H18 H 0.7991 0.4318 1.0049 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8735(3) 0.38387(14) 1.0773(3) 0.0546(11) Uani 1 1 d . . . . .
H19A H 0.8274 0.3873 1.1265 0.082 Uiso 1 1 calc R U . . .
H19B H 0.8467 0.3601 1.0412 0.082 Uiso 1 1 calc R U . . .
H19C H 0.9463 0.3772 1.0975 0.082 Uiso 1 1 calc R U . . .
C20 C 0.9103(3) 0.46354(14) 1.0820(3) 0.0504(10) Uani 1 1 d . . . . .
H20A H 0.8645 0.4656 1.1316 0.076 Uiso 1 1 calc R U . . .
H20B H 0.9843 0.4587 1.1015 0.076 Uiso 1 1 calc R U . . .
H20C H 0.9059 0.4906 1.0492 0.076 Uiso 1 1 calc R U . . .
C21 C 1.0471(2) 0.40562(10) 0.9591(2) 0.0312(7) Uani 1 1 d . . . . .
H21 H 1.0717 0.3960 1.0138 0.037 Uiso 1 1 calc R U . . .
C22 C 1.1132(2) 0.40300(10) 0.8909(2) 0.0333(8) Uani 1 1 d . . . . .
H22 H 1.1827 0.3911 0.8989 0.040 Uiso 1 1 calc R U . . .
C23 C 1.0806(2) 0.41723(10) 0.8114(2) 0.0310(7) Uani 1 1 d . . . . .
H23 H 1.1275 0.4149 0.7649 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9796(2) 0.43511(9) 0.79808(19) 0.0251(7) Uani 1 1 d . . . . .
C25 C 0.9483(3) 0.45213(11) 0.7100(2) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.8751 0.4648 0.7137 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9427(4) 0.41617(14) 0.6439(2) 0.0539(11) Uani 1 1 d . . . . .
H26A H 0.9223 0.4284 0.5880 0.081 Uiso 1 1 calc R U . . .
H26B H 1.0127 0.4022 0.6404 0.081 Uiso 1 1 calc R U . . .
H26C H 0.8896 0.3946 0.6605 0.081 Uiso 1 1 calc R U . . .
C27 C 1.0230(3) 0.48858(14) 0.6829(3) 0.0540(11) Uani 1 1 d . . . . .
H27A H 1.0249 0.5113 0.7268 0.081 Uiso 1 1 calc R U . . .
H27B H 1.0950 0.4769 0.6761 0.081 Uiso 1 1 calc R U . . .
H27C H 0.9971 0.5009 0.6286 0.081 Uiso 1 1 calc R U . . .
P2 P 0.56580(6) 0.35808(2) 0.77000(5) 0.01914(16) Uani 1 1 d D . . . .
H2A H 0.492(2) 0.3610(17) 0.822(2) 0.023 Uiso 0.55 1 d D U P B 1
H2B H 0.565(3) 0.357(2) 0.6902(9) 0.023 Uiso 0.45 1 d D U P C 2
C30 C 0.5817(2) 0.30004(8) 0.78966(16) 0.0151(5) Uani 1 1 d . . . . .
N4 N 0.53155(18) 0.27608(7) 0.84873(14) 0.0168(5) Uani 1 1 d . . . . .
C31 C 0.6231(2) 0.22998(9) 0.77298(18) 0.0225(6) Uani 1 1 d . . . . .
H31 H 0.6540 0.2042 0.7513 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5566(2) 0.23295(9) 0.83872(18) 0.0215(6) Uani 1 1 d . . . . .
H32 H 0.5316 0.2095 0.8722 0.026 Uiso 1 1 calc R U . . .
N3 N 0.63791(17) 0.27161(7) 0.74315(14) 0.0173(5) Uani 1 1 d . . . . .
C33 C 0.6999(2) 0.28307(9) 0.66939(17) 0.0193(6) Uani 1 1 d . . . . .
C34 C 0.6449(2) 0.28824(9) 0.59141(18) 0.0220(6) Uani 1 1 d . . . . .
C35 C 0.5257(2) 0.27997(10) 0.58026(19) 0.0273(7) Uani 1 1 d . . . . .
H35 H 0.4944 0.2808 0.6384 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4686(3) 0.31412(13) 0.5263(2) 0.0454(9) Uani 1 1 d . . . . .
H36A H 0.4823 0.3429 0.5509 0.068 Uiso 1 1 calc R U . . .
H36B H 0.4949 0.3132 0.4679 0.068 Uiso 1 1 calc R U . . .
H36C H 0.3918 0.3083 0.5252 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5064(3) 0.23482(13) 0.5441(3) 0.0529(11) Uani 1 1 d . . . . .
H37A H 0.5440 0.2134 0.5800 0.079 Uiso 1 1 calc R U . . .
H37B H 0.4298 0.2285 0.5431 0.079 Uiso 1 1 calc R U . . .
H37C H 0.5330 0.2334 0.4858 0.079 Uiso 1 1 calc R U . . .
C38 C 0.7050(2) 0.29976(10) 0.52163(19) 0.0276(7) Uani 1 1 d . . . . .
H38 H 0.6708 0.3039 0.4674 0.033 Uiso 1 1 calc R U . . .
C39 C 0.8142(2) 0.30517(10) 0.53047(19) 0.0280(7) Uani 1 1 d . . . . .
H39 H 0.8540 0.3135 0.4823 0.034 Uiso 1 1 calc R U . . .
C40 C 0.8660(2) 0.29864(10) 0.60791(19) 0.0253(6) Uani 1 1 d . . . . .
H40 H 0.9412 0.3021 0.6122 0.030 Uiso 1 1 calc R U . . .
C41 C 0.8101(2) 0.28710(9) 0.68013(18) 0.0212(6) Uani 1 1 d . . . . .
C42 C 0.8670(2) 0.27739(10) 0.76456(19) 0.0242(6) Uani 1 1 d . . . . .
H42 H 0.8138 0.2803 0.8107 0.029 Uiso 1 1 calc R U . . .
C43 C 0.9585(2) 0.30900(11) 0.7846(2) 0.0328(7) Uani 1 1 d . . . . .
H43A H 0.9925 0.3014 0.8396 0.049 Uiso 1 1 calc R U . . .
H43B H 1.0111 0.3073 0.7395 0.049 Uiso 1 1 calc R U . . .
H43C H 0.9304 0.3386 0.7874 0.049 Uiso 1 1 calc R U . . .
C44 C 0.9076(3) 0.23069(10) 0.7658(2) 0.0342(8) Uani 1 1 d . . . . .
H44A H 0.9442 0.2248 0.8206 0.051 Uiso 1 1 calc R U . . .
H44B H 0.8472 0.2108 0.7582 0.051 Uiso 1 1 calc R U . . .
H44C H 0.9574 0.2265 0.7193 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4469(2) 0.29137(9) 0.90297(17) 0.0183(6) Uani 1 1 d . . . . .
C46 C 0.4715(2) 0.30673(9) 0.98479(17) 0.0212(6) Uani 1 1 d . . . . .
C47 C 0.5860(2) 0.30962(11) 1.01818(19) 0.0298(7) Uani 1 1 d . . . . .
H47 H 0.6308 0.3200 0.9703 0.036 Uiso 1 1 calc R U . . .
C48 C 0.5999(3) 0.34169(12) 1.0918(2) 0.0424(9) Uani 1 1 d . . . . .
H48A H 0.6749 0.3423 1.1109 0.064 Uiso 1 1 calc R U . . .
H48B H 0.5782 0.3707 1.0726 0.064 Uiso 1 1 calc R U . . .
H48C H 0.5556 0.3327 1.1393 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6281(3) 0.26525(13) 1.0463(2) 0.0440(9) Uani 1 1 d . . . . .
H49A H 0.7020 0.2681 1.0674 0.066 Uiso 1 1 calc R U . . .
H49B H 0.5839 0.2538 1.0919 0.066 Uiso 1 1 calc R U . . .
H49C H 0.6254 0.2453 0.9975 0.066 Uiso 1 1 calc R U . . .
C50 C 0.3863(2) 0.31956(10) 1.03387(18) 0.0254(7) Uani 1 1 d . . . . .
H50 H 0.3996 0.3302 1.0901 0.031 Uiso 1 1 calc R U . . .
C51 C 0.2829(3) 0.31713(10) 1.00226(19) 0.0276(7) Uani 1 1 d . . . . .
H51 H 0.2258 0.3258 1.0372 0.033 Uiso 1 1 calc R U . . .
C52 C 0.2615(2) 0.30231(10) 0.92083(19) 0.0267(7) Uani 1 1 d . . . . .
H52 H 0.1898 0.3012 0.8998 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3435(2) 0.28879(9) 0.86851(17) 0.0208(6) Uani 1 1 d . . . . .
C54 C 0.3179(2) 0.27310(10) 0.77860(18) 0.0259(7) Uani 1 1 d . . . . .
H54 H 0.3861 0.2635 0.7529 0.031 Uiso 1 1 calc R U . . .
C55 C 0.2434(3) 0.23421(11) 0.7801(2) 0.0387(8) Uani 1 1 d . . . . .
H55A H 0.2278 0.2245 0.7214 0.058 Uiso 1 1 calc R U . . .
H55B H 0.2775 0.2106 0.8125 0.058 Uiso 1 1 calc R U . . .
H55C H 0.1769 0.2424 0.8072 0.058 Uiso 1 1 calc R U . . .
C56 C 0.2724(3) 0.30989(12) 0.7236(2) 0.0372(8) Uani 1 1 d . . . . .
H56A H 0.2564 0.2991 0.6658 0.056 Uiso 1 1 calc R U . . .
H56B H 0.2069 0.3208 0.7488 0.056 Uiso 1 1 calc R U . . .
H56C H 0.3248 0.3334 0.7209 0.056 Uiso 1 1 calc R U . . .
O1S O 0.55611(19) 0.15020(8) 0.96661(16) 0.0462(6) Uani 1 1 d D U . . .
C1S C 0.5320(3) 0.11249(12) 0.9170(3) 0.0498(10) Uani 1 1 d D U . . .
H1S1 H 0.5272 0.1199 0.8555 0.060 Uiso 1 1 calc R U . . .
H1S2 H 0.4631 0.0999 0.9339 0.060 Uiso 1 1 calc R U . . .
C2S C 0.6210(3) 0.08073(12) 0.9337(3) 0.0546(10) Uani 1 1 d D U . . .
H2S1 H 0.6357 0.0634 0.8820 0.065 Uiso 1 1 calc R U . . .
H2S2 H 0.6039 0.0608 0.9811 0.065 Uiso 1 1 calc R U . . .
C3S C 0.7141(3) 0.10966(13) 0.9576(3) 0.0607(12) Uani 1 1 d D U . . .
H3S1 H 0.7662 0.0944 0.9955 0.073 Uiso 0.633(14) 1 calc R U P D 1
H3S2 H 0.7507 0.1201 0.9062 0.073 Uiso 0.633(14) 1 calc R U P D 1
H3S3 H 0.7483 0.0999 1.0120 0.073 Uiso 0.367(14) 1 calc R U P D 2
H3S4 H 0.7679 0.1091 0.9124 0.073 Uiso 0.367(14) 1 calc R U P D 2
C4SA C 0.6613(4) 0.1460(2) 1.0031(6) 0.0485(15) Uiso 0.633(14) 1 d D . P D 1
H4S1 H 0.6580 0.1396 1.0650 0.058 Uiso 0.633(14) 1 calc R U P D 1
H4S2 H 0.7018 0.1733 0.9957 0.058 Uiso 0.633(14) 1 calc R U P D 1
C4SB C 0.6708(5) 0.1532(2) 0.9667(11) 0.0485(15) Uiso 0.367(14) 1 d D . P D 2
H4S3 H 0.6975 0.1663 1.0209 0.058 Uiso 0.367(14) 1 calc R U P D 2
H4S4 H 0.6936 0.1717 0.9189 0.058 Uiso 0.367(14) 1 calc R U P D 2
O2S O 0.6036(3) 0.35963(10) 0.3373(2) 0.0753(10) Uani 1 1 d D U . . .
C5S C 0.5151(3) 0.38854(13) 0.3240(3) 0.0614(11) Uani 1 1 d D U . . .
H5S1 H 0.4848 0.3969 0.3794 0.074 Uiso 1 1 calc R U . . .
H5S2 H 0.4585 0.3743 0.2887 0.074 Uiso 1 1 calc R U . . .
C6S C 0.5561(4) 0.42730(14) 0.2794(3) 0.0724(13) Uani 1 1 d D U . . .
H6S1 H 0.5188 0.4539 0.2978 0.087 Uiso 1 1 calc R U . . .
H6S2 H 0.5473 0.4242 0.2167 0.087 Uiso 1 1 calc R U . . .
C7S C 0.6724(4) 0.42877(13) 0.3058(3) 0.0701(13) Uani 1 1 d D U . . .
H7S1 H 0.7159 0.4406 0.2594 0.084 Uiso 1 1 calc R U . . .
H7S2 H 0.6837 0.4467 0.3577 0.084 Uiso 1 1 calc R U . . .
C8S C 0.6995(3) 0.38246(12) 0.3230(3) 0.0572(11) Uani 1 1 d D U . . .
H8S1 H 0.7362 0.3699 0.2735 0.069 Uiso 1 1 calc R U . . .
H8S2 H 0.7477 0.3803 0.3739 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A C1 1.770(5) . ?
P1A P2 2.195(5) . ?
P1B C1 1.769(6) . ?
P1B P2 2.187(6) . ?
C1 N2 1.371(3) . ?
C1 N1 1.375(3) . ?
N1 C3 1.386(4) . ?
N1 C16 1.446(4) . ?
C2 C3 1.342(4) . ?
C2 N2 1.389(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N2 C4 1.444(3) . ?
C4 C5 1.395(4) . ?
C4 C12 1.397(4) . ?
C5 C9 1.387(4) . ?
C5 C6 1.519(4) . ?
C6 C7 1.519(5) . ?
C6 C8 1.532(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.374(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.521(4) . ?
C13 C15 1.508(5) . ?
C13 C14 1.516(5) . ?
C13 H13 1.0000 . ?
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 C17 1.390(4) . ?
C16 C24 1.398(4) . ?
C17 C21 1.402(4) . ?
C17 C18 1.509(4) . ?
C18 C20 1.522(5) . ?
C18 C19 1.527(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.370(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.518(4) . ?
C25 C26 1.517(5) . ?
C25 C27 1.530(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
P2 C30 1.825(3) . ?
P2 H2A 1.254(14) . ?
P2 H2B 1.249(14) . ?
C30 N3 1.350(3) . ?
C30 N4 1.351(3) . ?
N4 C32 1.376(3) . ?
N4 C45 1.454(3) . ?
C31 C32 1.344(4) . ?
C31 N3 1.380(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
N3 C33 1.452(3) . ?
C33 C41 1.394(4) . ?
C33 C34 1.396(4) . ?
C34 C38 1.389(4) . ?
C34 C35 1.523(4) . ?
C35 C36 1.518(5) . ?
C35 C37 1.519(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.516(4) . ?
C42 C44 1.527(4) . ?
C42 C43 1.532(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.392(4) . ?
C45 C53 1.394(4) . ?
C46 C50 1.389(4) . ?
C46 C47 1.519(4) . ?
C47 C48 1.525(4) . ?
C47 C49 1.527(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.379(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.515(4) . ?
C54 C55 1.521(4) . ?
C54 C56 1.525(4) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1S C1S 1.426(4) . ?
O1S C4SA 1.430(5) . ?
O1S C4SB 1.442(6) . ?
C1S C2S 1.502(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.509(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4SB 1.455(7) . ?
C3S C4SA 1.492(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C3S H3S3 0.9900 . ?
C3S H3S4 0.9900 . ?
C4SA H4S1 0.9900 . ?
C4SA H4S2 0.9900 . ?
C4SB H4S3 0.9900 . ?
C4SB H4S4 0.9900 . ?
O2S C8S 1.416(4) . ?
O2S C5S 1.434(4) . ?
C5S C6S 1.482(5) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S C7S 1.506(5) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S C8S 1.490(5) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9900 . ?
C8S H8S2 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 P1A P2 103.0(3) . . ?
C1 P1B P2 103.4(3) . . ?
N2 C1 N1 104.2(2) . . ?
N2 C1 P1B 135.6(3) . . ?
N1 C1 P1B 120.0(3) . . ?
N2 C1 P1A 134.9(3) . . ?
N1 C1 P1A 120.2(3) . . ?
C1 N1 C3 110.7(2) . . ?
C1 N1 C16 124.1(2) . . ?
C3 N1 C16 123.8(2) . . ?
C3 C2 N2 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C1 N2 C2 110.5(2) . . ?
C1 N2 C4 125.8(2) . . ?
C2 N2 C4 122.8(2) . . ?
C5 C4 C12 123.0(3) . . ?
C5 C4 N2 119.0(2) . . ?
C12 C4 N2 117.9(2) . . ?
C9 C5 C4 117.2(3) . . ?
C9 C5 C6 120.6(3) . . ?
C4 C5 C6 122.3(3) . . ?
C5 C6 C7 111.9(3) . . ?
C5 C6 C8 112.8(3) . . ?
C7 C6 C8 109.7(3) . . ?
C5 C6 H6 107.4 . . ?
C7 C6 H6 107.4 . . ?
C8 C6 H6 107.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C5 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C5 C9 H9 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C4 117.1(3) . . ?
C11 C12 C13 120.3(3) . . ?
C4 C12 C13 122.5(3) . . ?
C15 C13 C14 111.0(3) . . ?
C15 C13 C12 110.2(3) . . ?
C14 C13 C12 113.1(3) . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C12 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C24 122.8(3) . . ?
C17 C16 N1 119.6(3) . . ?
C24 C16 N1 117.5(3) . . ?
C16 C17 C21 117.3(3) . . ?
C16 C17 C18 123.2(3) . . ?
C21 C17 C18 119.5(3) . . ?
C17 C18 C20 110.0(3) . . ?
C17 C18 C19 111.7(3) . . ?
C20 C18 C19 110.1(3) . . ?
C17 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C17 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C17 C21 H21 119.6 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C16 117.4(3) . . ?
C23 C24 C25 119.1(3) . . ?
C16 C24 C25 123.5(3) . . ?
C26 C25 C24 111.9(3) . . ?
C26 C25 C27 111.5(3) . . ?
C24 C25 C27 111.0(3) . . ?
C26 C25 H25 107.4 . . ?
C24 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 P2 P1B 95.13(18) . . ?
C30 P2 P1A 94.15(15) . . ?
C30 P2 H2A 92(2) . . ?
P1A P2 H2A 108.0(19) . . ?
C30 P2 H2B 99(3) . . ?
P1B P2 H2B 109(2) . . ?
N3 C30 N4 105.8(2) . . ?
N3 C30 P2 126.99(19) . . ?
N4 C30 P2 126.9(2) . . ?
C30 N4 C32 109.8(2) . . ?
C30 N4 C45 125.6(2) . . ?
C32 N4 C45 123.5(2) . . ?
C32 C31 N3 106.7(2) . . ?
C32 C31 H31 126.7 . . ?
N3 C31 H31 126.7 . . ?
C31 C32 N4 107.5(2) . . ?
C31 C32 H32 126.2 . . ?
N4 C32 H32 126.2 . . ?
C30 N3 C31 110.2(2) . . ?
C30 N3 C33 124.7(2) . . ?
C31 N3 C33 125.1(2) . . ?
C41 C33 C34 124.2(3) . . ?
C41 C33 N3 118.4(2) . . ?
C34 C33 N3 117.4(2) . . ?
C38 C34 C33 116.8(3) . . ?
C38 C34 C35 120.3(3) . . ?
C33 C34 C35 122.9(3) . . ?
C36 C35 C37 111.1(3) . . ?
C36 C35 C34 113.3(3) . . ?
C37 C35 C34 110.0(3) . . ?
C36 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C34 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C34 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C34 C38 H38 119.7 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 121.1(3) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C33 116.3(3) . . ?
C40 C41 C42 121.6(3) . . ?
C33 C41 C42 122.1(3) . . ?
C41 C42 C44 110.3(2) . . ?
C41 C42 C43 112.7(3) . . ?
C44 C42 C43 110.5(3) . . ?
C41 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C43 C42 H42 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C53 123.8(3) . . ?
C46 C45 N4 120.0(2) . . ?
C53 C45 N4 116.2(2) . . ?
C50 C46 C45 116.8(3) . . ?
C50 C46 C47 121.8(3) . . ?
C45 C46 C47 121.4(3) . . ?
C46 C47 C48 112.8(3) . . ?
C46 C47 C49 111.3(3) . . ?
C48 C47 C49 109.3(3) . . ?
C46 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C46 121.1(3) . . ?
C51 C50 H50 119.5 . . ?
C46 C50 H50 119.5 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 121.0(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C45 C53 C52 116.7(3) . . ?
C45 C53 C54 123.4(3) . . ?
C52 C53 C54 119.9(3) . . ?
C53 C54 C55 110.7(2) . . ?
C53 C54 C56 110.7(3) . . ?
C55 C54 C56 111.9(3) . . ?
C53 C54 H54 107.8 . . ?
C55 C54 H54 107.8 . . ?
C56 C54 H54 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1S O1S C4SA 108.9(3) . . ?
C1S O1S C4SB 104.5(4) . . ?
O1S C1S C2S 106.9(3) . . ?
O1S C1S H1S1 110.3 . . ?
C2S C1S H1S1 110.3 . . ?
O1S C1S H1S2 110.3 . . ?
C2S C1S H1S2 110.3 . . ?
H1S1 C1S H1S2 108.6 . . ?
C1S C2S C3S 103.0(3) . . ?
C1S C2S H2S1 111.2 . . ?
C3S C2S H2S1 111.2 . . ?
C1S C2S H2S2 111.2 . . ?
C3S C2S H2S2 111.2 . . ?
H2S1 C2S H2S2 109.1 . . ?
C4SB C3S C2S 106.3(4) . . ?
C4SA C3S C2S 102.3(4) . . ?
C4SA C3S H3S1 111.3 . . ?
C2S C3S H3S1 111.3 . . ?
C4SA C3S H3S2 111.3 . . ?
C2S C3S H3S2 111.3 . . ?
H3S1 C3S H3S2 109.2 . . ?
C4SB C3S H3S3 110.5 . . ?
C2S C3S H3S3 110.5 . . ?
C4SB C3S H3S4 110.5 . . ?
C2S C3S H3S4 110.5 . . ?
H3S3 C3S H3S4 108.7 . . ?
O1S C4SA C3S 107.0(4) . . ?
O1S C4SA H4S1 110.3 . . ?
C3S C4SA H4S1 110.3 . . ?
O1S C4SA H4S2 110.3 . . ?
C3S C4SA H4S2 110.3 . . ?
H4S1 C4SA H4S2 108.6 . . ?
O1S C4SB C3S 108.4(5) . . ?
O1S C4SB H4S3 110.0 . . ?
C3S C4SB H4S3 110.0 . . ?
O1S C4SB H4S4 110.0 . . ?
C3S C4SB H4S4 110.0 . . ?
H4S3 C4SB H4S4 108.4 . . ?
C8S O2S C5S 109.0(3) . . ?
O2S C5S C6S 107.0(3) . . ?
O2S C5S H5S1 110.3 . . ?
C6S C5S H5S1 110.3 . . ?
O2S C5S H5S2 110.3 . . ?
C6S C5S H5S2 110.3 . . ?
H5S1 C5S H5S2 108.6 . . ?
C5S C6S C7S 103.9(3) . . ?
C5S C6S H6S1 111.0 . . ?
C7S C6S H6S1 111.0 . . ?
C5S C6S H6S2 111.0 . . ?
C7S C6S H6S2 111.0 . . ?
H6S1 C6S H6S2 109.0 . . ?
C8S C7S C6S 103.6(3) . . ?
C8S C7S H7S1 111.0 . . ?
C6S C7S H7S1 111.0 . . ?
C8S C7S H7S2 111.0 . . ?
C6S C7S H7S2 111.0 . . ?
H7S1 C7S H7S2 109.0 . . ?
O2S C8S C7S 108.3(3) . . ?
O2S C8S H8S1 110.0 . . ?
C7S C8S H8S1 110.0 . . ?
O2S C8S H8S2 110.0 . . ?
C7S C8S H8S2 110.0 . . ?
H8S1 C8S H8S2 108.4 . . ?

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
P2 P1B C1 N2 -6.2(8) . . . . ?
P2 P1B C1 N1 179.8(3) . . . . ?
P2 P1A C1 N2 16.3(7) . . . . ?
P2 P1A C1 N1 -174.9(2) . . . . ?
N2 C1 N1 C3 -0.5(3) . . . . ?
P1B C1 N1 C3 175.2(5) . . . . ?
P1A C1 N1 C3 -172.3(4) . . . . ?
N2 C1 N1 C16 -167.1(2) . . . . ?
P1B C1 N1 C16 8.6(6) . . . . ?
P1A C1 N1 C16 21.1(5) . . . . ?
N2 C2 C3 N1 0.1(3) . . . . ?
C1 N1 C3 C2 0.2(3) . . . . ?
C16 N1 C3 C2 166.9(3) . . . . ?
N1 C1 N2 C2 0.6(3) . . . . ?
P1B C1 N2 C2 -174.1(6) . . . . ?
P1A C1 N2 C2 170.5(5) . . . . ?
N1 C1 N2 C4 170.0(2) . . . . ?
P1B C1 N2 C4 -4.7(7) . . . . ?
P1A C1 N2 C4 -20.1(6) . . . . ?
C3 C2 N2 C1 -0.5(3) . . . . ?
C3 C2 N2 C4 -170.2(3) . . . . ?
C1 N2 C4 C5 107.0(3) . . . . ?
C2 N2 C4 C5 -84.9(3) . . . . ?
C1 N2 C4 C12 -76.4(3) . . . . ?
C2 N2 C4 C12 91.7(3) . . . . ?
C12 C4 C5 C9 3.5(4) . . . . ?
N2 C4 C5 C9 180.0(3) . . . . ?
C12 C4 C5 C6 -176.4(3) . . . . ?
N2 C4 C5 C6 0.0(4) . . . . ?
C9 C5 C6 C7 91.2(4) . . . . ?
C4 C5 C6 C7 -88.9(4) . . . . ?
C9 C5 C6 C8 -33.1(4) . . . . ?
C4 C5 C6 C8 146.8(3) . . . . ?
C4 C5 C9 C10 -0.8(5) . . . . ?
C6 C5 C9 C10 179.2(3) . . . . ?
C5 C9 C10 C11 -1.7(5) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C10 C11 C12 C4 1.2(4) . . . . ?
C10 C11 C12 C13 -176.6(3) . . . . ?
C5 C4 C12 C11 -3.8(4) . . . . ?
N2 C4 C12 C11 179.8(2) . . . . ?
C5 C4 C12 C13 174.0(3) . . . . ?
N2 C4 C12 C13 -2.4(4) . . . . ?
C11 C12 C13 C15 78.2(4) . . . . ?
C4 C12 C13 C15 -99.5(4) . . . . ?
C11 C12 C13 C14 -46.7(4) . . . . ?
C4 C12 C13 C14 135.6(3) . . . . ?
C1 N1 C16 C17 -95.0(3) . . . . ?
C3 N1 C16 C17 100.2(3) . . . . ?
C1 N1 C16 C24 87.1(3) . . . . ?
C3 N1 C16 C24 -77.7(4) . . . . ?
C24 C16 C17 C21 -0.3(4) . . . . ?
N1 C16 C17 C21 -178.0(3) . . . . ?
C24 C16 C17 C18 177.0(3) . . . . ?
N1 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C20 -102.7(4) . . . . ?
C21 C17 C18 C20 74.5(4) . . . . ?
C16 C17 C18 C19 134.7(3) . . . . ?
C21 C17 C18 C19 -48.1(4) . . . . ?
C16 C17 C21 C22 -1.1(4) . . . . ?
C18 C17 C21 C22 -178.5(3) . . . . ?
C17 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C16 -1.9(4) . . . . ?
C22 C23 C24 C25 177.6(3) . . . . ?
C17 C16 C24 C23 1.7(4) . . . . ?
N1 C16 C24 C23 179.6(3) . . . . ?
C17 C16 C24 C25 -177.7(3) . . . . ?
N1 C16 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 64.9(4) . . . . ?
C16 C24 C25 C26 -115.6(3) . . . . ?
C23 C24 C25 C27 -60.3(4) . . . . ?
C16 C24 C25 C27 119.1(3) . . . . ?
C1 P1B P2 C30 -167.8(5) . . . . ?
C1 P1A P2 C30 179.7(4) . . . . ?
P1B P2 C30 N3 -75.4(4) . . . . ?
P1A P2 C30 N3 -84.2(3) . . . . ?
P1B P2 C30 N4 111.3(4) . . . . ?
P1A P2 C30 N4 102.6(3) . . . . ?
N3 C30 N4 C32 -0.1(3) . . . . ?
P2 C30 N4 C32 174.3(2) . . . . ?
N3 C30 N4 C45 -168.1(2) . . . . ?
P2 C30 N4 C45 6.3(4) . . . . ?
N3 C31 C32 N4 -0.1(3) . . . . ?
C30 N4 C32 C31 0.1(3) . . . . ?
C45 N4 C32 C31 168.5(2) . . . . ?
N4 C30 N3 C31 0.0(3) . . . . ?
P2 C30 N3 C31 -174.4(2) . . . . ?
N4 C30 N3 C33 176.7(2) . . . . ?
P2 C30 N3 C33 2.3(4) . . . . ?
C32 C31 N3 C30 0.1(3) . . . . ?
C32 C31 N3 C33 -176.6(3) . . . . ?
C30 N3 C33 C41 100.9(3) . . . . ?
C31 N3 C33 C41 -82.8(3) . . . . ?
C30 N3 C33 C34 -80.7(3) . . . . ?
C31 N3 C33 C34 95.6(3) . . . . ?
C41 C33 C34 C38 -2.5(4) . . . . ?
N3 C33 C34 C38 179.2(2) . . . . ?
C41 C33 C34 C35 174.8(3) . . . . ?
N3 C33 C34 C35 -3.5(4) . . . . ?
C38 C34 C35 C36 -45.5(4) . . . . ?
C33 C34 C35 C36 137.3(3) . . . . ?
C38 C34 C35 C37 79.6(4) . . . . ?
C33 C34 C35 C37 -97.7(3) . . . . ?
C33 C34 C38 C39 0.7(4) . . . . ?
C35 C34 C38 C39 -176.7(3) . . . . ?
C34 C38 C39 C40 1.0(5) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C39 C40 C41 C33 -0.6(4) . . . . ?
C39 C40 C41 C42 176.5(3) . . . . ?
C34 C33 C41 C40 2.5(4) . . . . ?
N3 C33 C41 C40 -179.2(2) . . . . ?
C34 C33 C41 C42 -174.6(3) . . . . ?
N3 C33 C41 C42 3.6(4) . . . . ?
C40 C41 C42 C44 -82.5(3) . . . . ?
C33 C41 C42 C44 94.5(3) . . . . ?
C40 C41 C42 C43 41.5(4) . . . . ?
C33 C41 C42 C43 -141.5(3) . . . . ?
C30 N4 C45 C46 -94.6(3) . . . . ?
C32 N4 C45 C46 98.9(3) . . . . ?
C30 N4 C45 C53 86.4(3) . . . . ?
C32 N4 C45 C53 -80.1(3) . . . . ?
C53 C45 C46 C50 0.8(4) . . . . ?
N4 C45 C46 C50 -178.1(2) . . . . ?
C53 C45 C46 C47 -178.7(3) . . . . ?
N4 C45 C46 C47 2.4(4) . . . . ?
C50 C46 C47 C48 -20.9(4) . . . . ?
C45 C46 C47 C48 158.5(3) . . . . ?
C50 C46 C47 C49 102.3(3) . . . . ?
C45 C46 C47 C49 -78.2(3) . . . . ?
C45 C46 C50 C51 -0.1(4) . . . . ?
C47 C46 C50 C51 179.3(3) . . . . ?
C46 C50 C51 C52 -0.7(5) . . . . ?
C50 C51 C52 C53 0.9(5) . . . . ?
C46 C45 C53 C52 -0.5(4) . . . . ?
N4 C45 C53 C52 178.4(2) . . . . ?
C46 C45 C53 C54 178.4(3) . . . . ?
N4 C45 C53 C54 -2.7(4) . . . . ?
C51 C52 C53 C45 -0.3(4) . . . . ?
C51 C52 C53 C54 -179.3(3) . . . . ?
C45 C53 C54 C55 121.7(3) . . . . ?
C52 C53 C54 C55 -59.4(4) . . . . ?
C45 C53 C54 C56 -113.5(3) . . . . ?
C52 C53 C54 C56 65.4(4) . . . . ?
C4SA O1S C1S C2S 8.2(6) . . . . ?
C4SB O1S C1S C2S 34.0(8) . . . . ?
O1S C1S C2S C3S -26.6(4) . . . . ?
C1S C2S C3S C4SB 9.0(8) . . . . ?
C1S C2S C3S C4SA 33.9(6) . . . . ?
C1S O1S C4SA C3S 14.1(8) . . . . ?
C2S C3S C4SA O1S -30.1(7) . . . . ?
C1S O1S C4SB C3S -28.2(12) . . . . ?
C2S C3S C4SB O1S 11.3(12) . . . . ?
C8S O2S C5S C6S 14.2(5) . . . . ?
O2S C5S C6S C7S -26.3(5) . . . . ?
C5S C6S C7S C8S 27.9(5) . . . . ?
C5S O2S C8S C7S 4.1(5) . . . . ?
C6S C7S C8S O2S -20.2(5) . . . . ?

_refine_diff_density_max         1.519
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.070

