# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_jr96
_database_code_depnum_ccdc_archive 'CCDC 1404259'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 K N2 P'
_chemical_formula_sum            'C48 H50 K N2 P'
_chemical_formula_weight         724.97

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'
K K 0.2009 0.2494 '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                   13.9771(9)
_cell_length_b                   20.9210(14)
_cell_length_c                   14.6037(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.648(3)
_cell_angle_gamma                90
_cell_volume                     4046.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2411
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      18.71

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36804
_diffrn_reflns_av_unetI/netI     0.1234
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         25.500
_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             7525
_reflns_number_gt                3902
_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    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups).
 
 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)+(0.0378P)²+1.7691P] 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         7525
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_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
K1 K 0.71188(6) 0.08925(3) 0.65214(5) 0.0336(2) Uani 1 1 d . . . . .
P1 P 0.73795(7) 0.10707(4) 0.43019(6) 0.0327(2) Uani 1 1 d . . . . .
N1 N 0.73198(19) 0.04360(11) 0.48894(17) 0.0273(6) Uani 1 1 d . . . . .
N2 N 0.70693(19) 0.16168(11) 0.49254(17) 0.0283(7) Uani 1 1 d . . . . .
C1 C 0.7574(2) -0.01697(14) 0.4634(2) 0.0263(8) Uani 1 1 d . . . . .
C2 C 0.7145(2) -0.04396(14) 0.3708(2) 0.0256(8) Uani 1 1 d . . . . .
C3 C 0.7416(3) -0.10628(15) 0.3545(2) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.7127 -0.1246 0.2922 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8087(3) -0.14191(16) 0.4258(3) 0.0405(9) Uani 1 1 d . . . . .
H4 H 0.8269 -0.1838 0.4126 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8491(3) -0.11582(16) 0.5169(2) 0.0390(9) Uani 1 1 d . . . . .
H5 H 0.8954 -0.1401 0.5665 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8231(2) -0.05462(15) 0.5372(2) 0.0294(8) Uani 1 1 d . . . . .
C7 C 0.6363(2) -0.01020(14) 0.2899(2) 0.0269(8) Uani 1 1 d . . . . .
C8 C 0.6573(3) 0.00883(15) 0.2063(2) 0.0310(8) Uani 1 1 d . . . . .
C9 C 0.5814(3) 0.03648(16) 0.1309(2) 0.0398(9) Uani 1 1 d . . . . .
H9 H 0.5960 0.0489 0.0742 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4849(3) 0.04661(16) 0.1354(3) 0.0419(9) Uani 1 1 d . . . . .
C11 C 0.4663(3) 0.02859(16) 0.2192(3) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.4008 0.0355 0.2240 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5397(3) 0.00065(15) 0.2970(2) 0.0332(8) Uani 1 1 d . . . . .
C13 C 0.7631(3) 0.00314(16) 0.1994(2) 0.0406(9) Uani 1 1 d . . . . .
H13A H 0.7635 0.0192 0.1365 0.061 Uiso 1 1 calc R U . . .
H13B H 0.7840 -0.0418 0.2062 0.061 Uiso 1 1 calc R U . . .
H13C H 0.8100 0.0283 0.2510 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4028(3) 0.07719(18) 0.0527(3) 0.0595(12) Uani 1 1 d . . . . .
H14A H 0.4281 0.0841 -0.0019 0.089 Uiso 1 1 calc R U . . .
H14B H 0.3835 0.1183 0.0738 0.089 Uiso 1 1 calc R U . . .
H14C H 0.3439 0.0489 0.0326 0.089 Uiso 1 1 calc R U . . .
C15 C 0.5144(3) -0.01578(16) 0.3867(2) 0.0423(9) Uani 1 1 d . . . . .
H15A H 0.4451 -0.0023 0.3789 0.063 Uiso 1 1 calc R U . . .
H15B H 0.5612 0.0063 0.4422 0.063 Uiso 1 1 calc R U . . .
H15C H 0.5203 -0.0621 0.3973 0.063 Uiso 1 1 calc R U . . .
C16 C 0.8546(2) -0.02967(15) 0.6390(2) 0.0305(8) Uani 1 1 d . . . . .
C17 C 0.9251(2) 0.01955(16) 0.6708(2) 0.0344(9) Uani 1 1 d . . . . .
C18 C 0.9416(3) 0.04623(17) 0.7622(2) 0.0407(9) Uani 1 1 d . . . . .
H18 H 0.9947 0.0799 0.7856 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8911(3) 0.02433(18) 0.8242(2) 0.0406(9) Uani 1 1 d . . . . .
C20 C 0.8254(3) -0.02682(16) 0.7937(2) 0.0384(9) Uani 1 1 d . . . . .
H20 H 0.7930 -0.0458 0.8393 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8065(3) -0.05389(15) 0.7026(2) 0.0353(9) Uani 1 1 d . . . . .
C22 C 0.9842(3) 0.04525(18) 0.6074(2) 0.0475(10) Uani 1 1 d . . . . .
H22A H 1.0318 0.0126 0.6006 0.071 Uiso 1 1 calc R U . . .
H22B H 1.0216 0.0836 0.6373 0.071 Uiso 1 1 calc R U . . .
H22C H 0.9374 0.0561 0.5435 0.071 Uiso 1 1 calc R U . . .
C23 C 0.9043(3) 0.05609(19) 0.9209(2) 0.0574(12) Uani 1 1 d . . . . .
H23A H 0.8832 0.1009 0.9105 0.086 Uiso 0.57(4) 1 calc R U P A 1
H23B H 0.9754 0.0539 0.9610 0.086 Uiso 0.57(4) 1 calc R U P A 1
H23C H 0.8627 0.0339 0.9538 0.086 Uiso 0.57(4) 1 calc R U P A 1
H23D H 0.8393 0.0732 0.9217 0.086 Uiso 0.43(4) 1 calc R U P A 2
H23E H 0.9532 0.0910 0.9307 0.086 Uiso 0.43(4) 1 calc R U P A 2
H23F H 0.9289 0.0246 0.9728 0.086 Uiso 0.43(4) 1 calc R U P A 2
C24 C 0.7309(3) -0.10801(16) 0.6722(3) 0.0516(11) Uani 1 1 d . . . . .
H24A H 0.6816 -0.0982 0.6091 0.077 Uiso 1 1 calc R U . . .
H24B H 0.6960 -0.1132 0.7201 0.077 Uiso 1 1 calc R U . . .
H24C H 0.7664 -0.1477 0.6676 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6945(2) 0.22719(14) 0.4744(2) 0.0254(8) Uani 1 1 d . . . . .
C26 C 0.6601(2) 0.26311(14) 0.5407(2) 0.0264(8) Uani 1 1 d . . . . .
C27 C 0.6413(2) 0.32803(14) 0.5270(2) 0.0326(8) Uani 1 1 d . . . . .
H27 H 0.6180 0.3511 0.5717 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6556(2) 0.35980(15) 0.4495(2) 0.0361(9) Uani 1 1 d . . . . .
H28 H 0.6407 0.4041 0.4396 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6919(2) 0.32595(15) 0.3870(2) 0.0326(8) Uani 1 1 d . . . . .
H29 H 0.7033 0.3480 0.3345 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7128(2) 0.26058(14) 0.3973(2) 0.0260(8) Uani 1 1 d . . . . .
C31 C 0.6467(3) 0.23157(14) 0.6278(2) 0.0275(8) Uani 1 1 d . . . . .
C32 C 0.7277(3) 0.22832(14) 0.7142(2) 0.0319(8) Uani 1 1 d . . . . .
C33 C 0.7120(3) 0.20071(16) 0.7952(2) 0.0397(9) Uani 1 1 d . . . . .
H33 H 0.7678 0.2026 0.8584 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6198(3) 0.17523(16) 0.7933(3) 0.0423(10) Uani 1 1 d . . . . .
C35 C 0.5410(3) 0.17844(15) 0.7068(3) 0.0402(9) Uani 1 1 d . . . . .
H35 H 0.4746 0.1589 0.7030 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5526(3) 0.20580(15) 0.6238(2) 0.0319(8) Uani 1 1 d . . . . .
C37 C 0.8319(3) 0.25050(17) 0.7182(3) 0.0466(10) Uani 1 1 d . . . . .
H37A H 0.8587 0.2219 0.6791 0.070 Uiso 1 1 calc R U . . .
H37B H 0.8766 0.2499 0.7853 0.070 Uiso 1 1 calc R U . . .
H37C H 0.8278 0.2941 0.6927 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6056(3) 0.14404(19) 0.8818(3) 0.0642(13) Uani 1 1 d . . . . .
H38A H 0.5347 0.1316 0.8677 0.096 Uiso 1 1 calc R U . . .
H38B H 0.6244 0.1743 0.9358 0.096 Uiso 1 1 calc R U . . .
H38C H 0.6485 0.1060 0.8992 0.096 Uiso 1 1 calc R U . . .
C39 C 0.4659(3) 0.20566(17) 0.5304(2) 0.0465(10) Uani 1 1 d . . . . .
H39A H 0.4540 0.2493 0.5048 0.070 Uiso 1 1 calc R U . . .
H39B H 0.4050 0.1897 0.5423 0.070 Uiso 1 1 calc R U . . .
H39C H 0.4824 0.1779 0.4835 0.070 Uiso 1 1 calc R U . . .
C40 C 0.7595(3) 0.23018(14) 0.3299(2) 0.0271(8) Uani 1 1 d . . . . .
C41 C 0.8643(3) 0.22365(15) 0.3571(2) 0.0334(9) Uani 1 1 d . . . . .
C42 C 0.9078(3) 0.19690(15) 0.2930(3) 0.0400(9) Uani 1 1 d . . . . .
H42 H 0.9793 0.1940 0.3112 0.048 Uiso 1 1 calc R U . . .
C43 C 0.8500(3) 0.17429(16) 0.2032(3) 0.0426(10) Uani 1 1 d . . . . .
C44 C 0.7463(3) 0.18070(16) 0.1771(2) 0.0415(10) Uani 1 1 d . . . . .
H44 H 0.7057 0.1659 0.1155 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6995(3) 0.20834(15) 0.2388(2) 0.0335(9) Uani 1 1 d . . . . .
C46 C 0.9303(3) 0.24312(17) 0.4573(3) 0.0493(10) Uani 1 1 d . . . . .
H46A H 1.0016 0.2390 0.4618 0.074 Uiso 1 1 calc R U . . .
H46B H 0.9161 0.2154 0.5054 0.074 Uiso 1 1 calc R U . . .
H46C H 0.9161 0.2876 0.4694 0.074 Uiso 1 1 calc R U . . .
C47 C 0.9007(3) 0.14326(18) 0.1367(3) 0.0648(13) Uani 1 1 d . . . . .
H47A H 0.8529 0.1414 0.0709 0.097 Uiso 1 1 calc R U . . .
H47B H 0.9220 0.0999 0.1594 0.097 Uiso 1 1 calc R U . . .
H47C H 0.9598 0.1685 0.1369 0.097 Uiso 1 1 calc R U . . .
C48 C 0.5861(3) 0.21268(18) 0.2096(3) 0.0505(11) Uani 1 1 d . . . . .
H48A H 0.5563 0.1943 0.1450 0.076 Uiso 1 1 calc R U . . .
H48B H 0.5659 0.2576 0.2089 0.076 Uiso 1 1 calc R U . . .
H48C H 0.5622 0.1889 0.2560 0.076 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
K1 N1 2.665(2) . ?
K1 N2 2.762(2) . ?
K1 C32 3.034(3) . ?
K1 C31 3.101(3) . ?
K1 C33 3.131(3) . ?
K1 C18 3.226(3) . ?
K1 C19 3.226(3) . ?
K1 C16 3.233(3) . ?
K1 C36 3.237(3) . ?
K1 C17 3.250(3) . ?
K1 C20 3.254(3) . ?
K1 C21 3.261(3) . ?
P1 N1 1.597(2) . ?
P1 N2 1.605(2) . ?
N1 C1 1.398(4) . ?
N2 C25 1.396(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.504(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.502(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.405(4) . ?
C8 C9 1.387(4) . ?
C8 C13 1.519(4) . ?
C9 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 C14 1.516(5) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.502(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 K1 3.397(3) 3_656 ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(4) . ?
C16 C21 1.403(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.523(4) . ?
C18 C19 1.392(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.387(5) . ?
C19 C23 1.518(5) . ?
C20 C21 1.391(4) . ?
C20 H20 1.0000 . ?
C21 C24 1.515(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.416(4) . ?
C25 C26 1.425(4) . ?
C26 C27 1.386(4) . ?
C26 C31 1.496(4) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(4) . ?
C29 H29 0.9500 . ?
C30 C40 1.486(4) . ?
C31 C32 1.403(4) . ?
C31 C36 1.405(4) . ?
C32 C33 1.395(4) . ?
C32 C37 1.511(5) . ?
C33 C34 1.387(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.386(5) . ?
C34 C38 1.517(5) . ?
C35 C36 1.395(4) . ?
C35 H35 1.0000 . ?
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 1.398(4) . ?
C40 C45 1.403(4) . ?
C41 C42 1.387(4) . ?
C41 C46 1.514(5) . ?
C42 C43 1.386(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(5) . ?
C43 C47 1.518(5) . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.507(5) . ?
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 . ?

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
N1 K1 N2 54.77(7) . . ?
N1 K1 C32 126.33(8) . . ?
N2 K1 C32 72.89(8) . . ?
N1 K1 C31 110.64(8) . . ?
N2 K1 C31 56.58(8) . . ?
C32 K1 C31 26.40(8) . . ?
N1 K1 C33 152.40(9) . . ?
N2 K1 C33 98.57(8) . . ?
C32 K1 C33 26.10(8) . . ?
C31 K1 C33 45.48(8) . . ?
N1 K1 C18 88.45(8) . . ?
N2 K1 C18 109.03(9) . . ?
C32 K1 C18 98.78(9) . . ?
C31 K1 C18 122.29(9) . . ?
C33 K1 C18 94.99(9) . . ?
N1 K1 C19 105.56(8) . . ?
N2 K1 C19 133.78(9) . . ?
C32 K1 C19 101.92(10) . . ?
C31 K1 C19 128.33(9) . . ?
C33 K1 C19 87.65(9) . . ?
C18 K1 C19 24.92(8) . . ?
N1 K1 C16 55.08(8) . . ?
N2 K1 C16 102.79(8) . . ?
C32 K1 C16 140.18(9) . . ?
C31 K1 C16 153.68(9) . . ?
C33 K1 C16 138.08(9) . . ?
C18 K1 C16 43.94(8) . . ?
C19 K1 C16 51.84(8) . . ?
N1 K1 C36 114.87(8) . . ?
N2 K1 C36 69.42(8) . . ?
C32 K1 C36 45.38(9) . . ?
C31 K1 C36 25.50(8) . . ?
C33 K1 C36 51.54(9) . . ?
C18 K1 C36 143.90(9) . . ?
C19 K1 C36 138.36(9) . . ?
C16 K1 C36 169.77(8) . . ?
N1 K1 C17 63.78(8) . . ?
N2 K1 C17 95.27(8) . . ?
C32 K1 C17 115.32(9) . . ?
C31 K1 C17 131.94(9) . . ?
C33 K1 C17 118.25(10) . . ?
C18 K1 C17 24.90(8) . . ?
C19 K1 C17 44.19(8) . . ?
C16 K1 C17 24.90(8) . . ?
C36 K1 C17 157.39(9) . . ?
N1 K1 C20 97.54(8) . . ?
N2 K1 C20 145.17(8) . . ?
C32 K1 C20 123.47(9) . . ?
C31 K1 C20 148.78(9) . . ?
C33 K1 C20 103.64(9) . . ?
C18 K1 C20 43.09(9) . . ?
C19 K1 C20 24.72(8) . . ?
C16 K1 C20 43.83(8) . . ?
C36 K1 C20 144.96(8) . . ?
C17 K1 C20 50.51(8) . . ?
N1 K1 C21 73.84(8) . . ?
N2 K1 C21 126.38(8) . . ?
C32 K1 C21 145.82(9) . . ?
C31 K1 C21 172.17(9) . . ?
C33 K1 C21 128.28(9) . . ?
C18 K1 C21 50.50(9) . . ?
C19 K1 C21 43.92(9) . . ?
C16 K1 C21 24.95(8) . . ?
C36 K1 C21 158.91(9) . . ?
C17 K1 C21 43.46(8) . . ?
C20 K1 C21 24.66(8) . . ?
N1 P1 N2 102.54(13) . . ?
N1 P1 K1 49.92(9) . . ?
N2 P1 K1 53.53(9) . . ?
C1 N1 P1 123.3(2) . . ?
C1 N1 K1 132.18(18) . . ?
P1 N1 K1 102.77(11) . . ?
C25 N2 P1 129.1(2) . . ?
C25 N2 K1 131.78(18) . . ?
P1 N2 K1 98.62(11) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 C6 117.5(3) . . ?
C2 C1 C6 118.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 118.2(3) . . ?
C1 C2 C7 123.0(3) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C16 121.2(3) . . ?
C1 C6 C16 118.3(3) . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 C2 121.0(3) . . ?
C12 C7 C2 119.5(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 119.5(3) . . ?
C7 C8 C13 121.0(3) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 C14 120.8(4) . . ?
C9 C10 C14 121.7(4) . . ?
C10 C11 C12 122.5(3) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 118.9(3) . . ?
C11 C12 C15 119.3(3) . . ?
C7 C12 C15 121.8(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 K1 115.1(2) . 3_656 ?
C12 C15 H15A 109.5 . . ?
K1 C15 H15A 43.8 3_656 . ?
C12 C15 H15B 109.5 . . ?
K1 C15 H15B 133.7 3_656 . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
K1 C15 H15C 66.8 3_656 . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C6 122.5(3) . . ?
C21 C16 C6 118.6(3) . . ?
C17 C16 K1 78.22(18) . . ?
C21 C16 K1 78.66(18) . . ?
C6 C16 K1 109.56(19) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C22 118.9(3) . . ?
C16 C17 C22 121.3(3) . . ?
C18 C17 K1 76.58(19) . . ?
C16 C17 K1 76.88(18) . . ?
C22 C17 K1 116.9(2) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 K1 77.6(2) . . ?
C17 C18 K1 78.52(19) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
K1 C18 H18 119.0 . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 C23 120.5(3) . . ?
C18 C19 C23 121.7(4) . . ?
C20 C19 K1 78.76(19) . . ?
C18 C19 K1 77.5(2) . . ?
C23 C19 K1 111.9(2) . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 K1 76.51(19) . . ?
C21 C20 K1 77.97(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
K1 C20 H20 119.1 . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 C24 119.0(3) . . ?
C16 C21 C24 120.8(3) . . ?
C20 C21 K1 77.37(19) . . ?
C16 C21 K1 76.39(18) . . ?
C24 C21 K1 115.2(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 . . ?
C19 C23 H23D 109.5 . . ?
C19 C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C19 C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 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 . . ?
N2 C25 C30 126.3(3) . . ?
N2 C25 C26 116.0(3) . . ?
C30 C25 C26 117.8(3) . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 C31 119.1(3) . . ?
C25 C26 C31 120.4(3) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 118.5(3) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 122.8(3) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C25 119.0(3) . . ?
C29 C30 C40 117.9(3) . . ?
C25 C30 C40 123.0(3) . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 C26 120.1(3) . . ?
C36 C31 C26 120.3(3) . . ?
C32 C31 K1 74.16(17) . . ?
C36 C31 K1 82.70(18) . . ?
C26 C31 K1 114.15(18) . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 C37 120.4(3) . . ?
C31 C32 C37 120.7(3) . . ?
C33 C32 K1 80.80(18) . . ?
C31 C32 K1 79.43(17) . . ?
C37 C32 K1 106.5(2) . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 K1 84.1(2) . . ?
C32 C33 K1 73.10(17) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
K1 C33 H33 118.6 . . ?
C35 C34 C33 117.5(3) . . ?
C35 C34 C38 121.0(4) . . ?
C33 C34 C38 121.4(4) . . ?
C35 C34 K1 79.1(2) . . ?
C33 C34 K1 71.08(18) . . ?
C38 C34 K1 118.8(2) . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 K1 76.7(2) . . ?
C36 C35 K1 74.33(18) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
K1 C35 H35 118.9 . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 C39 120.1(3) . . ?
C31 C36 C39 120.6(3) . . ?
C35 C36 K1 81.16(19) . . ?
C31 C36 K1 71.80(18) . . ?
C39 C36 K1 115.8(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 . . ?
C41 C40 C45 119.4(3) . . ?
C41 C40 C30 119.7(3) . . ?
C45 C40 C30 120.8(3) . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 C46 119.8(3) . . ?
C40 C41 C46 120.5(3) . . ?
C43 C42 C41 121.9(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 118.0(3) . . ?
C44 C43 C47 121.9(4) . . ?
C42 C43 C47 120.1(4) . . ?
C43 C44 C45 121.9(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C40 119.1(3) . . ?
C44 C45 C48 120.7(3) . . ?
C40 C45 C48 120.2(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 . . ?

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 -177.2(2) . . . . ?
K1 P1 N1 C1 -166.5(3) . . . . ?
N2 P1 N1 K1 -10.64(14) . . . . ?
N1 P1 N2 C25 -177.0(3) . . . . ?
K1 P1 N2 C25 172.9(3) . . . . ?
N1 P1 N2 K1 10.12(14) . . . . ?
P1 N1 C1 C2 -54.3(4) . . . . ?
K1 N1 C1 C2 143.5(2) . . . . ?
P1 N1 C1 C6 131.1(3) . . . . ?
K1 N1 C1 C6 -31.0(4) . . . . ?
N1 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 C3 -2.3(4) . . . . ?
N1 C1 C2 C7 -0.4(5) . . . . ?
C6 C1 C2 C7 174.1(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C7 C2 C3 C4 -176.7(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C1 -2.4(5) . . . . ?
C4 C5 C6 C16 171.0(3) . . . . ?
N1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 3.5(5) . . . . ?
N1 C1 C6 C16 4.8(4) . . . . ?
C2 C1 C6 C16 -170.0(3) . . . . ?
C3 C2 C7 C8 -69.0(4) . . . . ?
C1 C2 C7 C8 114.5(3) . . . . ?
C3 C2 C7 C12 109.0(3) . . . . ?
C1 C2 C7 C12 -67.5(4) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
C2 C7 C8 C9 176.2(3) . . . . ?
C12 C7 C8 C13 174.7(3) . . . . ?
C2 C7 C8 C13 -7.3(4) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C13 C8 C9 C10 -175.9(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C14 179.7(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C14 C10 C11 C12 -179.7(3) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C10 C11 C12 C15 178.2(3) . . . . ?
C8 C7 C12 C11 1.7(5) . . . . ?
C2 C7 C12 C11 -176.3(3) . . . . ?
C8 C7 C12 C15 -177.0(3) . . . . ?
C2 C7 C12 C15 5.0(5) . . . . ?
C11 C12 C15 K1 45.0(4) . . . 3_656 ?
C7 C12 C15 K1 -136.3(3) . . . 3_656 ?
C5 C6 C16 C17 111.8(4) . . . . ?
C1 C6 C16 C17 -74.8(4) . . . . ?
C5 C6 C16 C21 -72.5(4) . . . . ?
C1 C6 C16 C21 101.0(4) . . . . ?
C5 C6 C16 K1 -160.0(3) . . . . ?
C1 C6 C16 K1 13.5(3) . . . . ?
C21 C16 C17 C18 -4.0(5) . . . . ?
C6 C16 C17 C18 171.8(3) . . . . ?
K1 C16 C17 C18 65.9(3) . . . . ?
C21 C16 C17 C22 176.4(3) . . . . ?
C6 C16 C17 C22 -7.8(5) . . . . ?
K1 C16 C17 C22 -113.7(3) . . . . ?
C21 C16 C17 K1 -69.9(3) . . . . ?
C6 C16 C17 K1 105.8(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C22 C17 C18 C19 -179.1(3) . . . . ?
K1 C17 C18 C19 67.4(3) . . . . ?
C16 C17 C18 K1 -66.1(3) . . . . ?
C22 C17 C18 K1 113.5(3) . . . . ?
C17 C18 C19 C20 2.1(5) . . . . ?
K1 C18 C19 C20 70.0(3) . . . . ?
C17 C18 C19 C23 -176.1(3) . . . . ?
K1 C18 C19 C23 -108.2(3) . . . . ?
C17 C18 C19 K1 -67.9(3) . . . . ?
C18 C19 C20 C21 -2.8(5) . . . . ?
C23 C19 C20 C21 175.4(3) . . . . ?
K1 C19 C20 C21 66.4(3) . . . . ?
C18 C19 C20 K1 -69.3(3) . . . . ?
C23 C19 C20 K1 109.0(3) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
K1 C20 C21 C16 65.9(3) . . . . ?
C19 C20 C21 C24 -177.7(3) . . . . ?
K1 C20 C21 C24 -112.0(3) . . . . ?
C19 C20 C21 K1 -65.7(3) . . . . ?
C17 C16 C21 C20 3.2(5) . . . . ?
C6 C16 C21 C20 -172.6(3) . . . . ?
K1 C16 C21 C20 -66.4(3) . . . . ?
C17 C16 C21 C24 -178.9(3) . . . . ?
C6 C16 C21 C24 5.2(5) . . . . ?
K1 C16 C21 C24 111.4(3) . . . . ?
C17 C16 C21 K1 69.7(3) . . . . ?
C6 C16 C21 K1 -106.2(3) . . . . ?
P1 N2 C25 C30 -3.9(5) . . . . ?
K1 N2 C25 C30 166.7(2) . . . . ?
P1 N2 C25 C26 176.2(2) . . . . ?
K1 N2 C25 C26 -13.2(4) . . . . ?
N2 C25 C26 C27 -177.2(3) . . . . ?
C30 C25 C26 C27 2.8(5) . . . . ?
N2 C25 C26 C31 4.5(4) . . . . ?
C30 C25 C26 C31 -175.5(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C31 C26 C27 C28 177.9(3) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C29 C30 C25 1.1(5) . . . . ?
C28 C29 C30 C40 -175.3(3) . . . . ?
N2 C25 C30 C29 177.0(3) . . . . ?
C26 C25 C30 C29 -3.1(4) . . . . ?
N2 C25 C30 C40 -6.9(5) . . . . ?
C26 C25 C30 C40 173.0(3) . . . . ?
C27 C26 C31 C32 -89.7(4) . . . . ?
C25 C26 C31 C32 88.6(4) . . . . ?
C27 C26 C31 C36 89.4(4) . . . . ?
C25 C26 C31 C36 -92.2(4) . . . . ?
C27 C26 C31 K1 -174.8(2) . . . . ?
C25 C26 C31 K1 3.5(4) . . . . ?
C36 C31 C32 C33 -1.5(4) . . . . ?
C26 C31 C32 C33 177.7(3) . . . . ?
K1 C31 C32 C33 -73.2(3) . . . . ?
C36 C31 C32 C37 174.7(3) . . . . ?
C26 C31 C32 C37 -6.1(4) . . . . ?
K1 C31 C32 C37 103.0(3) . . . . ?
C36 C31 C32 K1 71.8(3) . . . . ?
C26 C31 C32 K1 -109.1(2) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C37 C32 C33 C34 -175.0(3) . . . . ?
K1 C32 C33 C34 -71.3(3) . . . . ?
C31 C32 C33 K1 72.5(3) . . . . ?
C37 C32 C33 K1 -103.8(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
K1 C33 C34 C35 -66.2(3) . . . . ?
C32 C33 C34 C38 178.5(3) . . . . ?
K1 C33 C34 C38 112.8(3) . . . . ?
C32 C33 C34 K1 65.6(3) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C38 C34 C35 C36 -178.8(3) . . . . ?
K1 C34 C35 C36 -61.5(3) . . . . ?
C33 C34 C35 K1 61.8(3) . . . . ?
C38 C34 C35 K1 -117.2(3) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?
K1 C35 C36 C31 -63.3(3) . . . . ?
C34 C35 C36 C39 177.4(3) . . . . ?
K1 C35 C36 C39 114.8(3) . . . . ?
C34 C35 C36 K1 62.7(3) . . . . ?
C32 C31 C36 C35 1.2(4) . . . . ?
C26 C31 C36 C35 -177.9(3) . . . . ?
K1 C31 C36 C35 68.3(3) . . . . ?
C32 C31 C36 C39 -176.8(3) . . . . ?
C26 C31 C36 C39 4.0(4) . . . . ?
K1 C31 C36 C39 -109.7(3) . . . . ?
C32 C31 C36 K1 -67.1(3) . . . . ?
C26 C31 C36 K1 113.8(3) . . . . ?
C29 C30 C40 C41 94.4(4) . . . . ?
C25 C30 C40 C41 -81.8(4) . . . . ?
C29 C30 C40 C45 -85.1(4) . . . . ?
C25 C30 C40 C45 98.7(4) . . . . ?
C45 C40 C41 C42 1.3(5) . . . . ?
C30 C40 C41 C42 -178.2(3) . . . . ?
C45 C40 C41 C46 -176.3(3) . . . . ?
C30 C40 C41 C46 4.2(4) . . . . ?
C40 C41 C42 C43 -2.2(5) . . . . ?
C46 C41 C42 C43 175.4(3) . . . . ?
C41 C42 C43 C44 1.8(5) . . . . ?
C41 C42 C43 C47 -177.9(3) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
C47 C43 C44 C45 179.0(3) . . . . ?
C43 C44 C45 C40 -0.1(5) . . . . ?
C43 C44 C45 C48 -178.0(3) . . . . ?
C41 C40 C45 C44 -0.2(4) . . . . ?
C30 C40 C45 C44 179.3(3) . . . . ?
C41 C40 C45 C48 177.7(3) . . . . ?
C30 C40 C45 C48 -2.8(4) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah142e
_database_code_depnum_ccdc_archive 'CCDC 1404260'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 Cl2 N2 P Sb'
_chemical_formula_sum            'C48 H50 Cl2 N2 P Sb'
_chemical_formula_weight         878.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   12.0987(9)
_cell_length_b                   22.5405(18)
_cell_length_c                   16.4923(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.879(3)
_cell_angle_gamma                90
_cell_volume                     4303.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3445
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      19.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56384
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         26.499
_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             8912
_reflns_number_gt                5362
_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    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups).
 
 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)+(0.0467P)²+6.5223P] 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         8912
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Sb1 Sb 0.96760(3) 0.17075(2) 0.91100(2) 0.02722(12) Uani 1 1 d . . . . .
Cl1 Cl 1.10525(12) 0.23716(7) 0.99389(9) 0.0390(4) Uani 1 1 d . . . . .
Cl2 Cl 1.12160(12) 0.09656(6) 0.93301(9) 0.0382(4) Uani 1 1 d . . . . .
P1 P 0.92594(13) 0.25682(7) 0.76668(9) 0.0316(4) Uani 1 1 d . . . . .
N1 N 0.9941(3) 0.19450(18) 0.7929(2) 0.0207(9) Uani 1 1 d . . . . .
N2 N 0.8827(3) 0.26206(17) 0.8492(2) 0.0195(9) Uani 1 1 d . . . . .
C1 C 1.0509(4) 0.1564(2) 0.7484(3) 0.0215(11) Uani 1 1 d . . . . .
C2 C 0.9944(4) 0.1047(2) 0.7105(3) 0.0246(12) Uani 1 1 d . . . . .
C3 C 1.0555(5) 0.0643(2) 0.6765(4) 0.0346(13) Uani 1 1 d . . . . .
H3 H 1.0189 0.0285 0.6523 0.041 Uiso 1 1 calc R U . . .
C4 C 1.1672(5) 0.0747(2) 0.6770(4) 0.0377(14) Uani 1 1 d . . . . .
H4 H 1.2081 0.0461 0.6547 0.045 Uiso 1 1 calc R U . . .
C5 C 1.2205(5) 0.1279(3) 0.7109(4) 0.0348(14) Uani 1 1 d . . . . .
H5 H 1.2974 0.1356 0.7101 0.042 Uiso 1 1 calc R U . . .
C6 C 1.1632(4) 0.1696(2) 0.7456(3) 0.0257(11) Uani 1 1 d . . . . .
C7 C 0.8686(4) 0.0950(2) 0.6999(3) 0.0258(12) Uani 1 1 d . . . . .
C8 C 0.7899(4) 0.1282(2) 0.6373(3) 0.0306(13) Uani 1 1 d . . . . .
C9 C 0.6719(4) 0.1216(3) 0.6267(4) 0.0343(13) Uani 1 1 d . . . . .
H9 H 0.6186 0.1442 0.5844 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6308(4) 0.0832(2) 0.6759(4) 0.0323(13) Uani 1 1 d . . . . .
C11 C 0.7085(5) 0.0488(2) 0.7344(4) 0.0331(13) Uani 1 1 d . . . . .
H11 H 0.6806 0.0210 0.7672 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8282(4) 0.0536(2) 0.7469(3) 0.0285(12) Uani 1 1 d . . . . .
C13 C 0.8307(5) 0.1681(3) 0.5779(4) 0.0418(15) Uani 1 1 d . . . . .
H13A H 0.7713 0.1698 0.5229 0.063 Uiso 1 1 calc R U . . .
H13B H 0.9024 0.1522 0.5702 0.063 Uiso 1 1 calc R U . . .
H13C H 0.8447 0.2081 0.6020 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5022(5) 0.0769(3) 0.6631(4) 0.0476(17) Uani 1 1 d . . . . .
H14A H 0.4651 0.1158 0.6501 0.071 Uiso 1 1 calc R U . . .
H14B H 0.4890 0.0612 0.7149 0.071 Uiso 1 1 calc R U . . .
H14C H 0.4693 0.0496 0.6160 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9056(5) 0.0102(3) 0.8058(4) 0.0529(18) Uani 1 1 d . . . . .
H15A H 0.8914 -0.0297 0.7817 0.079 Uiso 1 1 calc R U . . .
H15B H 0.8897 0.0110 0.8608 0.079 Uiso 1 1 calc R U . . .
H15C H 0.9865 0.0211 0.8135 0.079 Uiso 1 1 calc R U . . .
C16 C 1.2213(4) 0.2278(2) 0.7743(3) 0.0262(12) Uani 1 1 d . . . . .
C17 C 1.3111(4) 0.2327(3) 0.8498(3) 0.0315(13) Uani 1 1 d . . . . .
C18 C 1.3658(5) 0.2875(3) 0.8707(4) 0.0401(15) Uani 1 1 d . . . . .
H18 H 1.4271 0.2908 0.9217 0.048 Uiso 1 1 calc R U . . .
C19 C 1.3341(5) 0.3368(3) 0.8200(4) 0.0400(15) Uani 1 1 d . . . . .
C20 C 1.2468(5) 0.3311(3) 0.7455(4) 0.0346(13) Uani 1 1 d . . . . .
H20 H 1.2252 0.3647 0.7095 0.041 Uiso 1 1 calc R U . . .
C21 C 1.1888(4) 0.2774(2) 0.7210(3) 0.0290(13) Uani 1 1 d . . . . .
C22 C 1.3533(5) 0.1810(3) 0.9072(4) 0.0469(17) Uani 1 1 d . . . . .
H22A H 1.3422 0.1444 0.8737 0.070 Uiso 1 1 calc R U . . .
H22B H 1.3097 0.1785 0.9488 0.070 Uiso 1 1 calc R U . . .
H22C H 1.4355 0.1862 0.9368 0.070 Uiso 1 1 calc R U . . .
C23 C 1.3957(6) 0.3956(3) 0.8451(5) 0.062(2) Uani 1 1 d . . . . .
H23A H 1.4786 0.3903 0.8531 0.094 Uiso 1 1 calc R U . . .
H23B H 1.3834 0.4095 0.8981 0.094 Uiso 1 1 calc R U . . .
H23C H 1.3649 0.4248 0.8003 0.094 Uiso 1 1 calc R U . . .
C24 C 1.1003(4) 0.2750(2) 0.6361(3) 0.0341(14) Uani 1 1 d . . . . .
H24A H 1.1337 0.2906 0.5929 0.051 Uiso 1 1 calc R U . . .
H24B H 1.0333 0.2991 0.6372 0.051 Uiso 1 1 calc R U . . .
H24C H 1.0760 0.2338 0.6225 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8287(4) 0.3075(2) 0.8831(3) 0.0202(11) Uani 1 1 d . . . . .
C26 C 0.7747(4) 0.2921(2) 0.9447(3) 0.0211(11) Uani 1 1 d . . . . .
C27 C 0.7250(4) 0.3362(2) 0.9817(3) 0.0288(12) Uani 1 1 d . . . . .
H27 H 0.6882 0.3258 1.0233 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7283(5) 0.3945(2) 0.9592(3) 0.0311(13) Uani 1 1 d . . . . .
H28 H 0.6959 0.4242 0.9862 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7790(4) 0.4099(2) 0.8973(3) 0.0299(13) Uani 1 1 d . . . . .
H29 H 0.7799 0.4503 0.8812 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8289(4) 0.3672(2) 0.8578(3) 0.0222(11) Uani 1 1 d . . . . .
C31 C 0.7689(4) 0.2285(2) 0.9694(3) 0.0229(11) Uani 1 1 d . . . . .
C32 C 0.8383(4) 0.2090(2) 1.0495(3) 0.0256(12) Uani 1 1 d . . . . .
C33 C 0.8407(5) 0.1488(2) 1.0682(4) 0.0309(13) Uani 1 1 d . . . . .
H33 H 0.8894 0.1352 1.1211 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7739(5) 0.1080(2) 1.0118(4) 0.0367(15) Uani 1 1 d . . . . .
C35 C 0.7010(5) 0.1290(2) 0.9368(4) 0.0335(14) Uani 1 1 d . . . . .
H35 H 0.6516 0.1018 0.8992 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6972(4) 0.1884(2) 0.9141(3) 0.0267(12) Uani 1 1 d . . . . .
C37 C 0.9097(4) 0.2512(2) 1.1146(3) 0.0298(13) Uani 1 1 d . . . . .
H37A H 0.9441 0.2813 1.0864 0.045 Uiso 1 1 calc R U . . .
H37B H 0.9712 0.2292 1.1553 0.045 Uiso 1 1 calc R U . . .
H37C H 0.8604 0.2706 1.1445 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7850(6) 0.0425(3) 1.0321(5) 0.0535(18) Uani 1 1 d . . . . .
H38A H 0.7259 0.0206 0.9893 0.080 Uiso 1 1 calc R U . . .
H38B H 0.7746 0.0357 1.0881 0.080 Uiso 1 1 calc R U . . .
H38C H 0.8618 0.0287 1.0320 0.080 Uiso 1 1 calc R U . . .
C39 C 0.6202(5) 0.2080(3) 0.8296(4) 0.0394(15) Uani 1 1 d . . . . .
H39A H 0.6641 0.2083 0.7882 0.059 Uiso 1 1 calc R U . . .
H39B H 0.5912 0.2480 0.8347 0.059 Uiso 1 1 calc R U . . .
H39C H 0.5549 0.1806 0.8108 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8762(4) 0.3857(2) 0.7886(3) 0.0245(12) Uani 1 1 d . . . . .
C41 C 0.8061(4) 0.3822(2) 0.7048(3) 0.0264(12) Uani 1 1 d . . . . .
C42 C 0.8493(5) 0.4018(3) 0.6405(4) 0.0371(14) Uani 1 1 d . . . . .
H42 H 0.8023 0.3987 0.5835 0.044 Uiso 1 1 calc R U . . .
C43 C 0.9578(5) 0.4255(3) 0.6567(4) 0.0377(15) Uani 1 1 d . . . . .
C44 C 1.0265(5) 0.4281(2) 0.7402(4) 0.0372(14) Uani 1 1 d . . . . .
H44 H 1.1022 0.4441 0.7521 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9881(4) 0.4083(2) 0.8061(3) 0.0279(12) Uani 1 1 d . . . . .
C46 C 0.6866(5) 0.3556(3) 0.6840(3) 0.0369(14) Uani 1 1 d . . . . .
H46A H 0.6419 0.3677 0.6269 0.055 Uiso 1 1 calc R U . . .
H46B H 0.6480 0.3696 0.7251 0.055 Uiso 1 1 calc R U . . .
H46C H 0.6925 0.3122 0.6867 0.055 Uiso 1 1 calc R U . . .
C47 C 1.0036(6) 0.4462(3) 0.5852(4) 0.063(2) Uani 1 1 d . . . . .
H47A H 0.9408 0.4460 0.5319 0.094 Uiso 1 1 calc R U . . .
H47B H 1.0653 0.4195 0.5803 0.094 Uiso 1 1 calc R U . . .
H47C H 1.0342 0.4866 0.5970 0.094 Uiso 1 1 calc R U . . .
C48 C 1.0665(5) 0.4103(3) 0.8956(4) 0.0431(15) Uani 1 1 d . . . . .
H48A H 1.1416 0.4266 0.8958 0.065 Uiso 1 1 calc R U . . .
H48B H 1.0769 0.3701 0.9193 0.065 Uiso 1 1 calc R U . . .
H48C H 1.0319 0.4356 0.9301 0.065 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
Sb1 N1 2.133(4) . ?
Sb1 Cl1 2.3582(15) . ?
Sb1 N2 2.392(4) . ?
Sb1 Cl2 2.4509(14) . ?
Sb1 P1 2.9978(15) . ?
P1 N2 1.598(4) . ?
P1 N1 1.623(4) . ?
N1 C1 1.429(6) . ?
N2 C25 1.414(6) . ?
C1 C2 1.403(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.389(7) . ?
C2 C7 1.497(7) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(7) . ?
C5 H5 0.9500 . ?
C6 C16 1.499(7) . ?
C7 C12 1.390(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.395(7) . ?
C8 C13 1.513(7) . ?
C9 C10 1.375(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(7) . ?
C10 C14 1.514(7) . ?
C11 C12 1.407(7) . ?
C11 H11 0.9500 . ?
C12 C15 1.499(7) . ?
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 C17 1.399(7) . ?
C16 C21 1.405(7) . ?
C17 C18 1.396(8) . ?
C17 C22 1.494(8) . ?
C18 C19 1.376(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(8) . ?
C19 C23 1.518(8) . ?
C20 C21 1.399(7) . ?
C20 H20 0.9500 . ?
C21 C24 1.497(7) . ?
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 1.403(6) . ?
C25 C30 1.408(7) . ?
C26 C27 1.392(7) . ?
C26 C31 1.496(7) . ?
C27 C28 1.368(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(7) . ?
C29 H29 0.9500 . ?
C30 C40 1.479(7) . ?
C31 C36 1.394(7) . ?
C31 C32 1.414(7) . ?
C32 C33 1.390(7) . ?
C32 C37 1.506(7) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(8) . ?
C34 C38 1.511(7) . ?
C35 C36 1.388(7) . ?
C35 H35 0.9500 . ?
C36 C39 1.501(7) . ?
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 1.396(7) . ?
C40 C41 1.398(7) . ?
C41 C42 1.383(7) . ?
C41 C46 1.509(7) . ?
C42 C43 1.370(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(8) . ?
C43 C47 1.516(7) . ?
C44 C45 1.374(7) . ?
C44 H44 0.9500 . ?
C45 C48 1.506(7) . ?
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 . ?

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
N1 Sb1 Cl1 95.85(11) . . ?
N1 Sb1 N2 63.56(14) . . ?
Cl1 Sb1 N2 81.03(10) . . ?
N1 Sb1 Cl2 89.83(11) . . ?
Cl1 Sb1 Cl2 88.21(5) . . ?
N2 Sb1 Cl2 149.78(10) . . ?
N1 Sb1 P1 31.50(11) . . ?
Cl1 Sb1 P1 88.68(5) . . ?
N2 Sb1 P1 32.07(9) . . ?
Cl2 Sb1 P1 120.30(5) . . ?
N2 P1 N1 96.0(2) . . ?
N2 P1 Sb1 52.60(14) . . ?
N1 P1 Sb1 43.38(14) . . ?
C1 N1 P1 131.8(3) . . ?
C1 N1 Sb1 122.7(3) . . ?
P1 N1 Sb1 105.12(19) . . ?
C25 N2 P1 133.8(3) . . ?
C25 N2 Sb1 130.2(3) . . ?
P1 N2 Sb1 95.33(18) . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 N1 118.9(4) . . ?
C6 C1 N1 120.2(4) . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 C7 120.0(5) . . ?
C1 C2 C7 121.4(4) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C16 118.6(5) . . ?
C1 C6 C16 123.0(4) . . ?
C12 C7 C8 119.8(5) . . ?
C12 C7 C2 122.9(5) . . ?
C8 C7 C2 117.3(5) . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 C13 119.8(5) . . ?
C7 C8 C13 121.0(5) . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 C14 120.6(5) . . ?
C11 C10 C14 120.7(5) . . ?
C10 C11 C12 121.6(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.9(5) . . ?
C7 C12 C15 123.0(5) . . ?
C11 C12 C15 117.9(5) . . ?
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 . . ?
C17 C16 C21 119.9(5) . . ?
C17 C16 C6 121.4(5) . . ?
C21 C16 C6 118.6(5) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 C22 118.9(5) . . ?
C16 C17 C22 122.5(5) . . ?
C19 C18 C17 122.4(6) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 C23 120.9(6) . . ?
C18 C19 C23 120.8(6) . . ?
C19 C20 C21 121.9(6) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 118.8(5) . . ?
C20 C21 C24 117.6(5) . . ?
C16 C21 C24 123.4(5) . . ?
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 119.5(4) . . ?
C26 C25 N2 118.2(4) . . ?
C30 C25 N2 122.3(4) . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 C31 120.3(4) . . ?
C25 C26 C31 120.2(4) . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.2(5) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.9(4) . . ?
C29 C30 C40 118.9(5) . . ?
C25 C30 C40 122.2(4) . . ?
C36 C31 C32 119.7(5) . . ?
C36 C31 C26 120.9(5) . . ?
C32 C31 C26 119.4(4) . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 C37 119.2(5) . . ?
C31 C32 C37 122.1(5) . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.1(5) . . ?
C35 C34 C38 121.8(6) . . ?
C33 C34 C38 120.1(6) . . ?
C34 C35 C36 122.4(5) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 119.0(5) . . ?
C35 C36 C39 119.9(5) . . ?
C31 C36 C39 121.1(5) . . ?
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 119.9(5) . . ?
C45 C40 C30 120.9(5) . . ?
C41 C40 C30 119.2(4) . . ?
C42 C41 C40 118.9(5) . . ?
C42 C41 C46 120.2(5) . . ?
C40 C41 C46 120.9(5) . . ?
C43 C42 C41 121.9(5) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 118.3(5) . . ?
C42 C43 C47 121.0(6) . . ?
C44 C43 C47 120.7(6) . . ?
C45 C44 C43 121.9(5) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C40 119.0(5) . . ?
C44 C45 C48 120.3(5) . . ?
C40 C45 C48 120.7(5) . . ?
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 . . ?

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 174.5(4) . . . . ?
Sb1 P1 N1 C1 173.3(5) . . . . ?
N2 P1 N1 Sb1 1.1(2) . . . . ?
N1 P1 N2 C25 170.5(5) . . . . ?
Sb1 P1 N2 C25 171.5(5) . . . . ?
N1 P1 N2 Sb1 -0.99(19) . . . . ?
P1 N1 C1 C2 -101.8(5) . . . . ?
Sb1 N1 C1 C2 70.5(5) . . . . ?
P1 N1 C1 C6 80.5(6) . . . . ?
Sb1 N1 C1 C6 -107.2(5) . . . . ?
C6 C1 C2 C3 5.5(7) . . . . ?
N1 C1 C2 C3 -172.2(5) . . . . ?
C6 C1 C2 C7 -169.5(5) . . . . ?
N1 C1 C2 C7 12.9(7) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C7 C2 C3 C4 173.0(5) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
C4 C5 C6 C1 1.9(8) . . . . ?
C4 C5 C6 C16 -175.0(5) . . . . ?
C2 C1 C6 C5 -5.4(7) . . . . ?
N1 C1 C6 C5 172.2(5) . . . . ?
C2 C1 C6 C16 171.4(5) . . . . ?
N1 C1 C6 C16 -11.0(7) . . . . ?
C3 C2 C7 C12 76.3(7) . . . . ?
C1 C2 C7 C12 -108.8(6) . . . . ?
C3 C2 C7 C8 -101.3(6) . . . . ?
C1 C2 C7 C8 73.5(6) . . . . ?
C12 C7 C8 C9 3.8(8) . . . . ?
C2 C7 C8 C9 -178.5(5) . . . . ?
C12 C7 C8 C13 -172.4(5) . . . . ?
C2 C7 C8 C13 5.3(7) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C13 C8 C9 C10 176.0(5) . . . . ?
C8 C9 C10 C11 -2.8(8) . . . . ?
C8 C9 C10 C14 179.9(5) . . . . ?
C9 C10 C11 C12 2.3(8) . . . . ?
C14 C10 C11 C12 179.6(5) . . . . ?
C8 C7 C12 C11 -4.2(8) . . . . ?
C2 C7 C12 C11 178.2(5) . . . . ?
C8 C7 C12 C15 170.8(5) . . . . ?
C2 C7 C12 C15 -6.8(8) . . . . ?
C10 C11 C12 C7 1.2(8) . . . . ?
C10 C11 C12 C15 -174.1(5) . . . . ?
C5 C6 C16 C17 -76.0(6) . . . . ?
C1 C6 C16 C17 107.2(6) . . . . ?
C5 C6 C16 C21 100.1(6) . . . . ?
C1 C6 C16 C21 -76.7(6) . . . . ?
C21 C16 C17 C18 0.6(7) . . . . ?
C6 C16 C17 C18 176.6(5) . . . . ?
C21 C16 C17 C22 -177.2(5) . . . . ?
C6 C16 C17 C22 -1.2(7) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C22 C17 C18 C19 178.3(5) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C17 C18 C19 C23 179.9(5) . . . . ?
C18 C19 C20 C21 1.1(8) . . . . ?
C23 C19 C20 C21 180.0(5) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C19 C20 C21 C24 -176.2(5) . . . . ?
C17 C16 C21 C20 -0.7(7) . . . . ?
C6 C16 C21 C20 -176.8(4) . . . . ?
C17 C16 C21 C24 175.0(5) . . . . ?
C6 C16 C21 C24 -1.1(7) . . . . ?
P1 N2 C25 C26 163.2(4) . . . . ?
Sb1 N2 C25 C26 -27.9(6) . . . . ?
P1 N2 C25 C30 -17.8(7) . . . . ?
Sb1 N2 C25 C30 151.1(4) . . . . ?
C30 C25 C26 C27 -1.8(7) . . . . ?
N2 C25 C26 C27 177.3(4) . . . . ?
C30 C25 C26 C31 177.2(4) . . . . ?
N2 C25 C26 C31 -3.7(7) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C31 C26 C27 C28 -179.2(5) . . . . ?
C26 C27 C28 C29 1.7(8) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C25 -1.0(8) . . . . ?
C28 C29 C30 C40 176.6(5) . . . . ?
C26 C25 C30 C29 2.4(7) . . . . ?
N2 C25 C30 C29 -176.7(5) . . . . ?
C26 C25 C30 C40 -175.2(4) . . . . ?
N2 C25 C30 C40 5.8(7) . . . . ?
C27 C26 C31 C36 107.7(6) . . . . ?
C25 C26 C31 C36 -71.2(6) . . . . ?
C27 C26 C31 C32 -73.1(6) . . . . ?
C25 C26 C31 C32 108.0(5) . . . . ?
C36 C31 C32 C33 5.5(7) . . . . ?
C26 C31 C32 C33 -173.7(4) . . . . ?
C36 C31 C32 C37 -174.7(4) . . . . ?
C26 C31 C32 C37 6.1(7) . . . . ?
C31 C32 C33 C34 -2.3(7) . . . . ?
C37 C32 C33 C34 177.9(5) . . . . ?
C32 C33 C34 C35 -2.1(8) . . . . ?
C32 C33 C34 C38 175.9(5) . . . . ?
C33 C34 C35 C36 3.6(8) . . . . ?
C38 C34 C35 C36 -174.4(5) . . . . ?
C34 C35 C36 C31 -0.5(8) . . . . ?
C34 C35 C36 C39 177.0(5) . . . . ?
C32 C31 C36 C35 -4.2(7) . . . . ?
C26 C31 C36 C35 175.0(4) . . . . ?
C32 C31 C36 C39 178.4(4) . . . . ?
C26 C31 C36 C39 -2.4(7) . . . . ?
C29 C30 C40 C45 84.6(6) . . . . ?
C25 C30 C40 C45 -97.8(6) . . . . ?
C29 C30 C40 C41 -93.3(6) . . . . ?
C25 C30 C40 C41 84.2(6) . . . . ?
C45 C40 C41 C42 -0.5(7) . . . . ?
C30 C40 C41 C42 177.4(5) . . . . ?
C45 C40 C41 C46 177.5(5) . . . . ?
C30 C40 C41 C46 -4.6(7) . . . . ?
C40 C41 C42 C43 -1.2(8) . . . . ?
C46 C41 C42 C43 -179.2(5) . . . . ?
C41 C42 C43 C44 1.7(8) . . . . ?
C41 C42 C43 C47 179.5(5) . . . . ?
C42 C43 C44 C45 -0.6(8) . . . . ?
C47 C43 C44 C45 -178.4(5) . . . . ?
C43 C44 C45 C40 -1.0(8) . . . . ?
C43 C44 C45 C48 178.3(5) . . . . ?
C41 C40 C45 C44 1.6(8) . . . . ?
C30 C40 C45 C44 -176.4(5) . . . . ?
C41 C40 C45 C48 -177.7(5) . . . . ?
C30 C40 C45 C48 4.3(8) . . . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah_jr107a
_database_code_depnum_ccdc_archive 'CCDC 1404261'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 Cl N2 P Sb +, Cl4 Ga -'
_chemical_formula_sum            'C48 H50 Cl5 Ga N2 P Sb'
_chemical_formula_weight         1054.59

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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                   31.5546(10)
_cell_length_b                   16.1500(5)
_cell_length_c                   19.5721(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.735(2)
_cell_angle_gamma                90
_cell_volume                     9551.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.25

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             4272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.478
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173701
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.674
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             27774
_reflns_number_gt                17455
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0204P)²+39.3827P] 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         27774
_refine_ls_number_parameters     1096
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.040
_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
Ga1A Ga 0.09142(15) 0.7101(3) -0.2329(3) 0.0364(3) Uani 0.509(2) 1 d D . P A 1
Cl3A Cl 0.1020(2) 0.6014(4) -0.1639(4) 0.0649(14) Uani 0.509(2) 1 d D . P A 1
Cl4A Cl 0.10963(14) 0.6823(2) -0.32990(19) 0.0613(5) Uani 0.509(2) 1 d D . P A
1
Cl5A Cl 0.02160(14) 0.7402(4) -0.2629(2) 0.0869(12) Uani 0.509(2) 1 d D . P A 1
Cl6A Cl 0.13508(13) 0.8056(2) -0.17408(17) 0.0613(5) Uani 0.509(2) 1 d D . P A
1
Ga1B Ga 0.08529(12) 0.7349(2) -0.2095(2) 0.0364(3) Uani 0.1731(14) 1 d D . P B
2
Cl3B Cl 0.0714(4) 0.6056(4) -0.2026(6) 0.0649(14) Uani 0.1731(14) 1 d D . P B 2
Cl4B Cl 0.1541(2) 0.7631(8) -0.1950(5) 0.0869(12) Uani 0.1731(14) 1 d D . P B 2
Cl5B Cl 0.0425(3) 0.7895(8) -0.3060(4) 0.0869(12) Uani 0.1731(14) 1 d D . P B 2
Cl6B Cl 0.0672(3) 0.7958(5) -0.1227(4) 0.0613(5) Uani 0.1731(14) 1 d D . P B 2
Ga1C Ga 0.0887(2) 0.7152(5) -0.2319(4) 0.0364(3) Uani 0.317(2) 1 d D . P C 3
Cl3C Cl 0.0894(4) 0.6036(6) -0.1718(8) 0.0649(14) Uani 0.317(2) 1 d D . P C 3
Cl4C Cl 0.1216(2) 0.7002(4) -0.3127(3) 0.0613(5) Uani 0.317(2) 1 d D . P C 3
Cl5C Cl 0.0228(2) 0.7630(7) -0.2833(4) 0.0869(12) Uani 0.317(2) 1 d D . P C 3
Cl6C Cl 0.1181(2) 0.8152(3) -0.1598(3) 0.0613(5) Uani 0.317(2) 1 d D . P C 3
Ga2 Ga 0.40764(2) 0.20959(3) -0.06384(3) 0.03365(12) Uani 1 1 d . . . . .
Cl7 Cl 0.39697(8) 0.32677(10) -0.01804(8) 0.0890(7) Uani 1 1 d . . . . .
Cl8 Cl 0.47410(5) 0.20850(13) -0.07477(10) 0.0771(5) Uani 1 1 d . . . . .
Cl9 Cl 0.36004(6) 0.19423(10) -0.16688(8) 0.0676(4) Uani 1 1 d . . . . .
Cl10 Cl 0.39918(5) 0.10972(9) 0.00502(8) 0.0607(4) Uani 1 1 d . . . . .
Sb1 Sb 0.08976(2) 0.26519(2) 0.07088(2) 0.02565(7) Uani 1 1 d . . . . .
Sb2 Sb 0.41091(2) 0.76587(2) 0.23532(2) 0.02316(6) Uani 1 1 d . . . . .
Cl1 Cl 0.11977(4) 0.22792(7) 0.19075(5) 0.0385(3) Uani 1 1 d . . . . .
Cl2 Cl 0.37930(4) 0.72563(7) 0.32481(5) 0.0341(2) Uani 1 1 d . . . . .
P1 P 0.17625(4) 0.29167(7) 0.04546(6) 0.0276(2) Uani 1 1 d . . . . .
P2 P 0.32494(4) 0.79824(7) 0.12968(5) 0.0249(2) Uani 1 1 d . . . . .
N1 N 0.13891(11) 0.2178(2) 0.02572(17) 0.0254(7) Uani 1 1 d . . . . .
N2 N 0.14602(11) 0.3470(2) 0.08272(16) 0.0234(7) Uani 1 1 d . . . . .
N3 N 0.36094(11) 0.72236(19) 0.14301(16) 0.0224(7) Uani 1 1 d . . . . .
N4 N 0.35603(11) 0.85045(19) 0.19710(16) 0.0221(7) Uani 1 1 d . . . . .
C1 C 0.13685(14) 0.1517(3) -0.0232(2) 0.0259(9) Uani 1 1 d . . . . .
C2 C 0.15527(15) 0.1619(3) -0.0805(2) 0.0294(9) Uani 1 1 d . . . . .
C3 C 0.15470(17) 0.0939(3) -0.1242(2) 0.0377(11) Uani 1 1 d . . . . .
H3 H 0.1677 0.0983 -0.1623 0.045 Uiso 1 1 calc R U . . .
C4 C 0.13566(18) 0.0202(3) -0.1133(2) 0.0418(12) Uani 1 1 d . . . . .
H4 H 0.1366 -0.0262 -0.1427 0.050 Uiso 1 1 calc R U . . .
C5 C 0.11528(17) 0.0135(3) -0.0600(2) 0.0386(11) Uani 1 1 d . . . . .
H5 H 0.1015 -0.0371 -0.0538 0.046 Uiso 1 1 calc R U . . .
C6 C 0.11475(15) 0.0799(3) -0.0151(2) 0.0299(9) Uani 1 1 d . . . . .
C7 C 0.17123(15) 0.2448(3) -0.0985(2) 0.0296(9) Uani 1 1 d . . . . .
C8 C 0.21626(15) 0.2613(3) -0.0874(2) 0.0331(10) Uani 1 1 d . . . . .
C9 C 0.22866(16) 0.3389(3) -0.1054(2) 0.0365(11) Uani 1 1 d . . . . .
H9 H 0.2592 0.3502 -0.0984 0.044 Uiso 1 1 calc R U . . .
C10 C 0.19771(17) 0.4008(3) -0.1334(2) 0.0364(11) Uani 1 1 d . . . . .
C11 C 0.15331(17) 0.3825(3) -0.1451(2) 0.0351(10) Uani 1 1 d . . . . .
H11 H 0.1319 0.4238 -0.1648 0.042 Uiso 1 1 calc R U . . .
C12 C 0.13922(15) 0.3053(3) -0.1287(2) 0.0309(9) Uani 1 1 d . . . . .
C13 C 0.25067(16) 0.1978(3) -0.0539(2) 0.0408(11) Uani 1 1 d . . . . .
H13A H 0.2434 0.1453 -0.0797 0.061 Uiso 1 1 calc R U . . .
H13B H 0.2514 0.1897 -0.0039 0.061 Uiso 1 1 calc R U . . .
H13C H 0.2797 0.2170 -0.0561 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2119(2) 0.4851(3) -0.1516(3) 0.0495(14) Uani 1 1 d . . . . .
H14A H 0.2010 0.4939 -0.2032 0.074 Uiso 1 1 calc R U . . .
H14B H 0.2443 0.4885 -0.1363 0.074 Uiso 1 1 calc R U . . .
H14C H 0.1997 0.5278 -0.1270 0.074 Uiso 1 1 calc R U . . .
C15 C 0.09039(15) 0.2884(3) -0.1443(2) 0.0372(11) Uani 1 1 d . . . . .
H15A H 0.0736 0.3327 -0.1744 0.056 Uiso 1 1 calc R U . . .
H15B H 0.0825 0.2862 -0.0994 0.056 Uiso 1 1 calc R U . . .
H15C H 0.0833 0.2353 -0.1692 0.056 Uiso 1 1 calc R U . . .
C16 C 0.08882(15) 0.0754(3) 0.0379(2) 0.0303(9) Uani 1 1 d . . . . .
C17 C 0.04392(16) 0.0984(3) 0.0163(3) 0.0374(11) Uani 1 1 d . . . . .
C18 C 0.01953(18) 0.0909(3) 0.0655(3) 0.0473(13) Uani 1 1 d . . . . .
H18 H -0.0105 0.1084 0.0518 0.057 Uiso 1 1 calc R U . . .
C19 C 0.03737(19) 0.0591(3) 0.1333(3) 0.0455(13) Uani 1 1 d . . . . .
C20 C 0.08134(18) 0.0358(3) 0.1530(3) 0.0419(12) Uani 1 1 d . . . . .
H20 H 0.0940 0.0134 0.1992 0.050 Uiso 1 1 calc R U . . .
C21 C 0.10766(16) 0.0441(3) 0.1072(2) 0.0359(10) Uani 1 1 d . . . . .
C22 C 0.02122(17) 0.1296(3) -0.0577(3) 0.0470(13) Uani 1 1 d . . . . .
H22A H 0.0342 0.1028 -0.0919 0.070 Uiso 1 1 calc R U . . .
H22B H 0.0251 0.1897 -0.0594 0.070 Uiso 1 1 calc R U . . .
H22C H -0.0104 0.1166 -0.0700 0.070 Uiso 1 1 calc R U . . .
C23 C 0.0099(2) 0.0524(4) 0.1852(3) 0.0688(19) Uani 1 1 d . . . . .
H23A H -0.0215 0.0501 0.1585 0.103 Uiso 1 1 calc R U . . .
H23B H 0.0154 0.1008 0.2167 0.103 Uiso 1 1 calc R U . . .
H23C H 0.0181 0.0019 0.2138 0.103 Uiso 1 1 calc R U . . .
C24 C 0.15580(18) 0.0224(4) 0.1331(3) 0.0497(14) Uani 1 1 d . . . . .
H24A H 0.1655 0.0004 0.0934 0.075 Uiso 1 1 calc R U . . .
H24B H 0.1604 -0.0196 0.1708 0.075 Uiso 1 1 calc R U . . .
H24C H 0.1730 0.0720 0.1522 0.075 Uiso 1 1 calc R U . . .
C25 C 0.15447(14) 0.4235(3) 0.1196(2) 0.0260(9) Uani 1 1 d . . . . .
C26 C 0.11811(15) 0.4698(3) 0.1253(2) 0.0300(9) Uani 1 1 d . . . . .
C27 C 0.12566(17) 0.5431(3) 0.1640(3) 0.0398(11) Uani 1 1 d . . . . .
H27 H 0.1013 0.5749 0.1686 0.048 Uiso 1 1 calc R U . . .
C28 C 0.16827(18) 0.5702(3) 0.1958(3) 0.0469(13) Uani 1 1 d . . . . .
H28 H 0.1731 0.6202 0.2225 0.056 Uiso 1 1 calc R U . . .
C29 C 0.20364(17) 0.5248(3) 0.1889(3) 0.0421(12) Uani 1 1 d . . . . .
H29 H 0.2327 0.5451 0.2100 0.050 Uiso 1 1 calc R U . . .
C30 C 0.19815(15) 0.4503(3) 0.1521(2) 0.0306(9) Uani 1 1 d . . . . .
C31 C 0.07235(15) 0.4392(3) 0.0884(2) 0.0299(9) Uani 1 1 d . . . . .
C32 C 0.05652(17) 0.4371(3) 0.0129(2) 0.0365(11) Uani 1 1 d . . . . .
C33 C 0.01584(17) 0.3997(3) -0.0189(3) 0.0457(13) Uani 1 1 d . . . . .
H33 H 0.0054 0.3975 -0.0695 0.055 Uiso 1 1 calc R U . . .
C34 C -0.00990(16) 0.3655(3) 0.0204(3) 0.0464(13) Uani 1 1 d . . . . .
C35 C 0.00493(16) 0.3717(3) 0.0939(3) 0.0429(12) Uani 1 1 d . . . . .
H35 H -0.0129 0.3497 0.1213 0.052 Uiso 1 1 calc R U . . .
C36 C 0.04501(15) 0.4090(3) 0.1292(2) 0.0342(10) Uani 1 1 d . . . . .
C37 C 0.08344(19) 0.4728(3) -0.0322(3) 0.0456(13) Uani 1 1 d . . . . .
H37A H 0.0642 0.4825 -0.0806 0.068 Uiso 1 1 calc R U . . .
H37B H 0.1069 0.4337 -0.0339 0.068 Uiso 1 1 calc R U . . .
H37C H 0.0967 0.5252 -0.0114 0.068 Uiso 1 1 calc R U . . .
C38 C -0.05232(18) 0.3208(4) -0.0148(4) 0.071(2) Uani 1 1 d . . . . .
H38A H -0.0512 0.2989 -0.0610 0.106 Uiso 1 1 calc R U . . .
H38B H -0.0772 0.3594 -0.0222 0.106 Uiso 1 1 calc R U . . .
H38C H -0.0562 0.2751 0.0157 0.106 Uiso 1 1 calc R U . . .
C39 C 0.05886(18) 0.4152(3) 0.2093(3) 0.0446(12) Uani 1 1 d . . . . .
H39A H 0.0562 0.4727 0.2234 0.067 Uiso 1 1 calc R U . . .
H39B H 0.0897 0.3971 0.2283 0.067 Uiso 1 1 calc R U . . .
H39C H 0.0398 0.3798 0.2284 0.067 Uiso 1 1 calc R U . . .
C40 C 0.23557(14) 0.3987(3) 0.1456(2) 0.0283(9) Uani 1 1 d . . . . .
C41 C 0.24894(14) 0.3301(3) 0.1906(2) 0.0324(10) Uani 1 1 d . . . . .
C42 C 0.28052(15) 0.2764(3) 0.1789(2) 0.0360(10) Uani 1 1 d . . . . .
H42 H 0.2887 0.2290 0.2085 0.043 Uiso 1 1 calc R U . . .
C43 C 0.30044(15) 0.2897(3) 0.1253(2) 0.0372(11) Uani 1 1 d . . . . .
C44 C 0.28849(15) 0.3602(3) 0.0836(2) 0.0367(11) Uani 1 1 d . . . . .
H44 H 0.3027 0.3716 0.0480 0.044 Uiso 1 1 calc R U . . .
C45 C 0.25624(15) 0.4148(3) 0.0924(2) 0.0322(10) Uani 1 1 d . . . . .
C46 C 0.23077(17) 0.3150(4) 0.2525(2) 0.0454(13) Uani 1 1 d . . . . .
H46A H 0.1984 0.3156 0.2358 0.068 Uiso 1 1 calc R U . . .
H46B H 0.2411 0.3586 0.2883 0.068 Uiso 1 1 calc R U . . .
H46C H 0.2410 0.2611 0.2739 0.068 Uiso 1 1 calc R U . . .
C47 C 0.33553(16) 0.2306(4) 0.1162(3) 0.0532(14) Uani 1 1 d . . . . .
H47A H 0.3218 0.1776 0.0978 0.080 Uiso 1 1 calc R U . . .
H47B H 0.3576 0.2218 0.1625 0.080 Uiso 1 1 calc R U . . .
H47C H 0.3500 0.2541 0.0826 0.080 Uiso 1 1 calc R U . . .
C48 C 0.24345(19) 0.4891(3) 0.0445(3) 0.0471(13) Uani 1 1 d . . . . .
H48A H 0.2629 0.4931 0.0135 0.071 Uiso 1 1 calc R U . . .
H48B H 0.2465 0.5393 0.0736 0.071 Uiso 1 1 calc R U . . .
H48C H 0.2127 0.4834 0.0150 0.071 Uiso 1 1 calc R U . . .
C49 C 0.36200(14) 0.6573(2) 0.0941(2) 0.0242(8) Uani 1 1 d . . . . .
C50 C 0.38292(14) 0.5833(2) 0.1213(2) 0.0259(9) Uani 1 1 d . . . . .
C51 C 0.38304(16) 0.5186(3) 0.0740(2) 0.0340(10) Uani 1 1 d . . . . .
H51 H 0.3968 0.4675 0.0917 0.041 Uiso 1 1 calc R U . . .
C52 C 0.36322(17) 0.5281(3) 0.0014(2) 0.0367(11) Uani 1 1 d . . . . .
H52 H 0.3625 0.4831 -0.0302 0.044 Uiso 1 1 calc R U . . .
C53 C 0.34459(15) 0.6031(3) -0.0250(2) 0.0320(10) Uani 1 1 d . . . . .
H53 H 0.3316 0.6094 -0.0749 0.038 Uiso 1 1 calc R U . . .
C54 C 0.34443(14) 0.6695(2) 0.02011(19) 0.0241(8) Uani 1 1 d . . . . .
C55 C 0.40668(14) 0.5741(2) 0.1987(2) 0.0250(8) Uani 1 1 d . . . . .
C56 C 0.38508(14) 0.5392(3) 0.2455(2) 0.0279(9) Uani 1 1 d . . . . .
C57 C 0.40883(15) 0.5292(3) 0.3167(2) 0.0282(9) Uani 1 1 d . . . . .
H57 H 0.3949 0.5028 0.3478 0.034 Uiso 1 1 calc R U . . .
C58 C 0.45179(15) 0.5561(3) 0.3440(2) 0.0287(9) Uani 1 1 d . . . . .
C59 C 0.47264(14) 0.5908(3) 0.2979(2) 0.0297(9) Uani 1 1 d . . . . .
H59 H 0.5022 0.6101 0.3161 0.036 Uiso 1 1 calc R U . . .
C60 C 0.45117(14) 0.5983(2) 0.2247(2) 0.0279(9) Uani 1 1 d . . . . .
C61 C 0.33737(16) 0.5149(3) 0.2197(3) 0.0450(13) Uani 1 1 d . . . . .
H61A H 0.3190 0.5647 0.2071 0.067 Uiso 1 1 calc R U . . .
H61B H 0.3292 0.4846 0.2574 0.067 Uiso 1 1 calc R U . . .
H61C H 0.3326 0.4794 0.1775 0.067 Uiso 1 1 calc R U . . .
C62 C 0.47569(17) 0.5461(3) 0.4219(2) 0.0417(12) Uani 1 1 d . . . . .
H62A H 0.4768 0.4873 0.4347 0.063 Uiso 1 1 calc R U . . .
H62B H 0.4600 0.5769 0.4503 0.063 Uiso 1 1 calc R U . . .
H62C H 0.5059 0.5676 0.4315 0.063 Uiso 1 1 calc R U . . .
C63 C 0.47721(16) 0.6280(3) 0.1750(3) 0.0406(11) Uani 1 1 d . . . . .
H63A H 0.4835 0.5809 0.1479 0.061 Uiso 1 1 calc R U . . .
H63B H 0.5051 0.6528 0.2031 0.061 Uiso 1 1 calc R U . . .
H63C H 0.4598 0.6693 0.1420 0.061 Uiso 1 1 calc R U . . .
C64 C 0.32792(14) 0.7521(2) -0.01152(19) 0.0258(9) Uani 1 1 d . . . . .
C65 C 0.35868(15) 0.8147(3) -0.0110(2) 0.0292(9) Uani 1 1 d . . . . .
C66 C 0.34351(17) 0.8908(3) -0.0424(2) 0.0358(11) Uani 1 1 d . . . . .
H66 H 0.3641 0.9343 -0.0406 0.043 Uiso 1 1 calc R U . . .
C67 C 0.29849(18) 0.9042(3) -0.0767(2) 0.0378(11) Uani 1 1 d . . . . .
C68 C 0.26924(17) 0.8412(3) -0.0771(2) 0.0362(11) Uani 1 1 d . . . . .
H68 H 0.2387 0.8498 -0.1002 0.043 Uiso 1 1 calc R U . . .
C69 C 0.28282(15) 0.7651(3) -0.0448(2) 0.0286(9) Uani 1 1 d . . . . .
C70 C 0.40773(16) 0.8018(3) 0.0218(2) 0.0380(11) Uani 1 1 d . . . . .
H70A H 0.4173 0.7527 0.0007 0.057 Uiso 1 1 calc R U . . .
H70B H 0.4139 0.7937 0.0734 0.057 Uiso 1 1 calc R U . . .
H70C H 0.4238 0.8504 0.0127 0.057 Uiso 1 1 calc R U . . .
C71 C 0.2836(2) 0.9863(3) -0.1124(3) 0.0536(15) Uani 1 1 d . . . . .
H71A H 0.2883 0.9869 -0.1597 0.080 Uiso 1 1 calc R U . . .
H71B H 0.3006 1.0311 -0.0833 0.080 Uiso 1 1 calc R U . . .
H71C H 0.2520 0.9942 -0.1173 0.080 Uiso 1 1 calc R U . . .
C72 C 0.24892(16) 0.6997(3) -0.0437(2) 0.0387(11) Uani 1 1 d . . . . .
H72A H 0.2198 0.7177 -0.0734 0.058 Uiso 1 1 calc R U . . .
H72B H 0.2480 0.6913 0.0054 0.058 Uiso 1 1 calc R U . . .
H72C H 0.2570 0.6477 -0.0625 0.058 Uiso 1 1 calc R U . . .
C73 C 0.34870(13) 0.9258(2) 0.22981(19) 0.0228(8) Uani 1 1 d . . . . .
C74 C 0.38585(14) 0.9676(2) 0.2730(2) 0.0268(9) Uani 1 1 d . . . . .
C75 C 0.37918(16) 1.0404(3) 0.3072(2) 0.0358(10) Uani 1 1 d . . . . .
H75 H 0.4039 1.0690 0.3372 0.043 Uiso 1 1 calc R U . . .
C76 C 0.33721(18) 1.0710(3) 0.2979(3) 0.0437(12) Uani 1 1 d . . . . .
H76 H 0.3331 1.1204 0.3217 0.052 Uiso 1 1 calc R U . . .
C77 C 0.30091(16) 1.0302(3) 0.2540(2) 0.0362(10) Uani 1 1 d . . . . .
H77 H 0.2722 1.0527 0.2472 0.043 Uiso 1 1 calc R U . . .
C78 C 0.30579(14) 0.9569(3) 0.2198(2) 0.0279(9) Uani 1 1 d . . . . .
C79 C 0.43138(14) 0.9360(3) 0.2796(2) 0.0271(9) Uani 1 1 d . . . . .
C80 C 0.44798(15) 0.9392(3) 0.2197(2) 0.0290(9) Uani 1 1 d . . . . .
C81 C 0.48871(15) 0.9040(3) 0.2243(2) 0.0337(10) Uani 1 1 d . . . . .
H81 H 0.4994 0.9049 0.1836 0.040 Uiso 1 1 calc R U . . .
C82 C 0.51456(16) 0.8672(3) 0.2869(3) 0.0371(11) Uani 1 1 d . . . . .
C83 C 0.49875(15) 0.8676(3) 0.3461(2) 0.0352(10) Uani 1 1 d . . . . .
H83 H 0.5164 0.8438 0.3893 0.042 Uiso 1 1 calc R U . . .
C84 C 0.45793(15) 0.9017(3) 0.3443(2) 0.0318(10) Uani 1 1 d . . . . .
C85 C 0.42191(16) 0.9813(3) 0.1518(2) 0.0381(11) Uani 1 1 d . . . . .
H85A H 0.4400 0.9847 0.1187 0.057 Uiso 1 1 calc R U . . .
H85B H 0.4137 1.0372 0.1627 0.057 Uiso 1 1 calc R U . . .
H85C H 0.3951 0.9494 0.1297 0.057 Uiso 1 1 calc R U . . .
C86 C 0.55802(17) 0.8283(4) 0.2892(3) 0.0511(14) Uani 1 1 d . . . . .
H86A H 0.5535 0.7865 0.2514 0.077 Uiso 1 1 calc R U . . .
H86B H 0.5706 0.8019 0.3357 0.077 Uiso 1 1 calc R U . . .
H86C H 0.5784 0.8709 0.2819 0.077 Uiso 1 1 calc R U . . .
C87 C 0.44332(17) 0.9020(3) 0.4113(2) 0.0434(12) Uani 1 1 d . . . . .
H87A H 0.4119 0.8871 0.3994 0.065 Uiso 1 1 calc R U . . .
H87B H 0.4477 0.9573 0.4327 0.065 Uiso 1 1 calc R U . . .
H87C H 0.4609 0.8617 0.4453 0.065 Uiso 1 1 calc R U . . .
C88 C 0.26741(14) 0.9113(3) 0.1727(2) 0.0275(9) Uani 1 1 d . . . . .
C89 C 0.24974(15) 0.8431(3) 0.1991(2) 0.0330(10) Uani 1 1 d . . . . .
C90 C 0.21679(16) 0.7964(3) 0.1521(3) 0.0436(12) Uani 1 1 d . . . . .
H90 H 0.2054 0.7489 0.1696 0.052 Uiso 1 1 calc R U . . .
C91 C 0.20017(17) 0.8174(4) 0.0807(3) 0.0492(14) Uani 1 1 d . . . . .
C92 C 0.21711(16) 0.8859(4) 0.0565(2) 0.0445(13) Uani 1 1 d . . . . .
H92 H 0.2055 0.9013 0.0078 0.053 Uiso 1 1 calc R U . . .
C93 C 0.25038(15) 0.9337(3) 0.1002(2) 0.0349(10) Uani 1 1 d . . . . .
C94 C 0.26575(17) 0.8189(3) 0.2770(2) 0.0420(12) Uani 1 1 d . . . . .
H94A H 0.2517 0.7668 0.2842 0.063 Uiso 1 1 calc R U . . .
H94B H 0.2579 0.8625 0.3061 0.063 Uiso 1 1 calc R U . . .
H94C H 0.2980 0.8119 0.2912 0.063 Uiso 1 1 calc R U . . .
C95 C 0.16229(19) 0.7679(5) 0.0334(3) 0.079(2) Uani 1 1 d . . . . .
H95A H 0.1597 0.7798 -0.0168 0.118 Uiso 1 1 calc R U . . .
H95B H 0.1347 0.7832 0.0437 0.118 Uiso 1 1 calc R U . . .
H95C H 0.1679 0.7087 0.0425 0.118 Uiso 1 1 calc R U . . .
C96 C 0.2680(2) 1.0078(3) 0.0712(3) 0.0527(14) Uani 1 1 d . . . . .
H96A H 0.2503 1.0176 0.0219 0.079 Uiso 1 1 calc R U . . .
H96B H 0.2989 0.9978 0.0725 0.079 Uiso 1 1 calc R U . . .
H96C H 0.2665 1.0564 0.1003 0.079 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
Ga1A Cl6A 2.166(4) . ?
Ga1A Cl5A 2.166(4) . ?
Ga1A Cl3A 2.181(4) . ?
Ga1A Cl4A 2.182(4) . ?
Ga1B Cl3B 2.147(6) . ?
Ga1B Cl4B 2.154(7) . ?
Ga1B Cl5B 2.167(6) . ?
Ga1B Cl6B 2.179(6) . ?
Ga1C Cl4C 2.142(6) . ?
Ga1C Cl3C 2.149(6) . ?
Ga1C Cl6C 2.169(6) . ?
Ga1C Cl5C 2.174(6) . ?
Ga2 Cl9 2.1543(14) . ?
Ga2 Cl7 2.1616(15) . ?
Ga2 Cl10 2.1670(14) . ?
Ga2 Cl8 2.1683(17) . ?
Sb1 N1 2.136(3) . ?
Sb1 N2 2.171(3) . ?
Sb1 Cl1 2.3417(11) . ?
Sb1 P1 2.9430(11) . ?
Sb2 N3 2.146(3) . ?
Sb2 N4 2.163(3) . ?
Sb2 Cl2 2.3433(11) . ?
Sb2 P2 2.9459(11) . ?
P1 N2 1.625(3) . ?
P1 N1 1.643(4) . ?
P2 N4 1.634(3) . ?
P2 N3 1.640(3) . ?
N1 C1 1.424(5) . ?
N2 C25 1.417(5) . ?
N3 C49 1.428(5) . ?
N4 C73 1.424(5) . ?
C1 C6 1.385(6) . ?
C1 C2 1.413(5) . ?
C2 C3 1.390(6) . ?
C2 C7 1.507(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C16 1.496(6) . ?
C7 C8 1.400(6) . ?
C7 C12 1.408(6) . ?
C8 C9 1.389(6) . ?
C8 C13 1.500(7) . ?
C9 C10 1.395(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(7) . ?
C10 C14 1.507(7) . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.507(6) . ?
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 C17 1.407(7) . ?
C16 C21 1.410(6) . ?
C17 C18 1.401(7) . ?
C17 C22 1.506(7) . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(8) . ?
C19 C23 1.517(7) . ?
C20 C21 1.392(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.498(7) . ?
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(6) . ?
C25 C30 1.410(6) . ?
C26 C27 1.389(6) . ?
C26 C31 1.500(6) . ?
C27 C28 1.380(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C40 1.481(6) . ?
C31 C32 1.417(6) . ?
C31 C36 1.419(6) . ?
C32 C33 1.393(7) . ?
C32 C37 1.504(7) . ?
C33 C34 1.384(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(7) . ?
C34 C38 1.502(7) . ?
C35 C36 1.391(7) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(6) . ?
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(6) . ?
C40 C45 1.403(6) . ?
C41 C42 1.389(6) . ?
C41 C46 1.503(6) . ?
C42 C43 1.387(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(7) . ?
C43 C47 1.510(7) . ?
C44 C45 1.394(7) . ?
C44 H44 0.9500 . ?
C45 C48 1.506(7) . ?
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 1.395(5) . ?
C49 C54 1.407(5) . ?
C50 C51 1.397(6) . ?
C50 C55 1.491(5) . ?
C51 C52 1.387(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(6) . ?
C53 H53 0.9500 . ?
C54 C64 1.499(5) . ?
C55 C60 1.404(6) . ?
C55 C56 1.408(6) . ?
C56 C57 1.387(5) . ?
C56 C61 1.496(6) . ?
C57 C58 1.376(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(6) . ?
C58 C62 1.502(6) . ?
C59 C60 1.403(6) . ?
C59 H59 0.9500 . ?
C60 C63 1.519(6) . ?
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 C65 1.400(6) . ?
C64 C69 1.400(6) . ?
C65 C66 1.396(6) . ?
C65 C70 1.510(6) . ?
C66 C67 1.402(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.373(7) . ?
C67 C71 1.510(6) . ?
C68 C69 1.392(6) . ?
C68 H68 0.9500 . ?
C69 C72 1.507(6) . ?
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 C78 1.404(6) . ?
C73 C74 1.405(6) . ?
C74 C75 1.399(6) . ?
C74 C79 1.495(6) . ?
C75 C76 1.376(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(6) . ?
C77 H77 0.9500 . ?
C78 C88 1.488(6) . ?
C79 C84 1.415(6) . ?
C79 C80 1.416(6) . ?
C80 C81 1.384(6) . ?
C80 C85 1.509(6) . ?
C81 C82 1.395(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.386(6) . ?
C82 C86 1.498(7) . ?
C83 C84 1.392(6) . ?
C83 H83 0.9500 . ?
C84 C87 1.510(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.399(6) . ?
C88 C93 1.412(6) . ?
C89 C90 1.395(6) . ?
C89 C94 1.513(6) . ?
C90 C91 1.387(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.372(8) . ?
C91 C95 1.512(7) . ?
C92 C93 1.382(7) . ?
C92 H92 0.9500 . ?
C93 C96 1.498(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
Cl6A Ga1A Cl5A 115.2(3) . . ?
Cl6A Ga1A Cl3A 106.5(3) . . ?
Cl5A Ga1A Cl3A 108.2(3) . . ?
Cl6A Ga1A Cl4A 108.8(2) . . ?
Cl5A Ga1A Cl4A 108.2(3) . . ?
Cl3A Ga1A Cl4A 109.9(3) . . ?
Cl3B Ga1B Cl4B 114.4(4) . . ?
Cl3B Ga1B Cl5B 111.3(5) . . ?
Cl4B Ga1B Cl5B 112.4(4) . . ?
Cl3B Ga1B Cl6B 106.6(4) . . ?
Cl4B Ga1B Cl6B 106.4(4) . . ?
Cl5B Ga1B Cl6B 105.0(4) . . ?
Cl4C Ga1C Cl3C 112.2(5) . . ?
Cl4C Ga1C Cl6C 110.9(3) . . ?
Cl3C Ga1C Cl6C 109.4(5) . . ?
Cl4C Ga1C Cl5C 107.6(4) . . ?
Cl3C Ga1C Cl5C 114.1(4) . . ?
Cl6C Ga1C Cl5C 102.1(4) . . ?
Cl9 Ga2 Cl7 109.83(7) . . ?
Cl9 Ga2 Cl10 108.60(7) . . ?
Cl7 Ga2 Cl10 109.39(7) . . ?
Cl9 Ga2 Cl8 109.88(8) . . ?
Cl7 Ga2 Cl8 108.58(9) . . ?
Cl10 Ga2 Cl8 110.55(7) . . ?
N1 Sb1 N2 65.99(13) . . ?
N1 Sb1 Cl1 100.97(9) . . ?
N2 Sb1 Cl1 88.12(9) . . ?
N1 Sb1 P1 33.15(9) . . ?
N2 Sb1 P1 32.86(9) . . ?
Cl1 Sb1 P1 94.56(4) . . ?
N3 Sb2 N4 66.08(12) . . ?
N3 Sb2 Cl2 99.83(9) . . ?
N4 Sb2 Cl2 87.88(9) . . ?
N3 Sb2 P2 33.08(9) . . ?
N4 Sb2 P2 33.01(9) . . ?
Cl2 Sb2 P2 93.99(4) . . ?
N2 P1 N1 91.74(17) . . ?
N2 P1 Sb1 46.45(12) . . ?
N1 P1 Sb1 45.32(12) . . ?
N4 P2 N3 91.70(16) . . ?
N4 P2 Sb2 46.14(12) . . ?
N3 P2 Sb2 45.57(11) . . ?
C1 N1 P1 126.4(3) . . ?
C1 N1 Sb1 130.5(3) . . ?
P1 N1 Sb1 101.52(16) . . ?
C25 N2 P1 131.2(3) . . ?
C25 N2 Sb1 127.8(3) . . ?
P1 N2 Sb1 100.69(16) . . ?
C49 N3 P2 126.3(3) . . ?
C49 N3 Sb2 130.7(3) . . ?
P2 N3 Sb2 101.35(15) . . ?
C73 N4 P2 131.8(3) . . ?
C73 N4 Sb2 127.0(2) . . ?
P2 N4 Sb2 100.85(15) . . ?
C6 C1 C2 121.6(4) . . ?
C6 C1 N1 118.5(4) . . ?
C2 C1 N1 119.8(4) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C7 120.2(4) . . ?
C1 C2 C7 122.1(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C16 120.9(4) . . ?
C5 C6 C16 120.6(4) . . ?
C8 C7 C12 120.4(4) . . ?
C8 C7 C2 121.7(4) . . ?
C12 C7 C2 117.9(4) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C13 120.4(4) . . ?
C7 C8 C13 120.9(4) . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C14 120.7(5) . . ?
C9 C10 C14 121.2(5) . . ?
C10 C11 C12 121.9(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.7(4) . . ?
C11 C12 C15 119.5(4) . . ?
C7 C12 C15 121.8(4) . . ?
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 . . ?
C17 C16 C21 119.5(4) . . ?
C17 C16 C6 118.9(4) . . ?
C21 C16 C6 121.4(4) . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C22 119.2(5) . . ?
C16 C17 C22 122.4(4) . . ?
C19 C18 C17 122.6(5) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 117.9(5) . . ?
C20 C19 C23 121.0(5) . . ?
C18 C19 C23 121.0(6) . . ?
C19 C20 C21 122.1(5) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 119.3(5) . . ?
C20 C21 C24 119.6(4) . . ?
C16 C21 C24 121.0(4) . . ?
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 121.1(4) . . ?
C26 C25 N2 117.9(4) . . ?
C30 C25 N2 120.9(4) . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 C31 122.2(4) . . ?
C25 C26 C31 118.9(4) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 122.0(5) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 117.4(4) . . ?
C29 C30 C40 123.4(4) . . ?
C25 C30 C40 119.2(4) . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 C26 120.7(4) . . ?
C36 C31 C26 120.0(4) . . ?
C33 C32 C31 118.7(5) . . ?
C33 C32 C37 120.4(4) . . ?
C31 C32 C37 120.9(5) . . ?
C34 C33 C32 122.4(5) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 118.2(5) . . ?
C35 C34 C38 120.2(6) . . ?
C33 C34 C38 121.6(5) . . ?
C34 C35 C36 122.3(5) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.9(4) . . ?
C35 C36 C39 119.7(4) . . ?
C31 C36 C39 121.4(4) . . ?
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 119.5(4) . . ?
C41 C40 C30 119.6(4) . . ?
C45 C40 C30 120.8(4) . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 C46 119.4(4) . . ?
C40 C41 C46 121.2(4) . . ?
C43 C42 C41 122.1(4) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 117.8(4) . . ?
C42 C43 C47 119.8(5) . . ?
C44 C43 C47 122.3(5) . . ?
C43 C44 C45 122.1(4) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C40 119.1(4) . . ?
C44 C45 C48 120.1(4) . . ?
C40 C45 C48 120.8(4) . . ?
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 121.1(4) . . ?
C50 C49 N3 118.3(3) . . ?
C54 C49 N3 120.6(3) . . ?
C49 C50 C51 118.6(4) . . ?
C49 C50 C55 121.2(3) . . ?
C51 C50 C55 120.1(4) . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 121.2(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 118.2(4) . . ?
C53 C54 C64 119.2(3) . . ?
C49 C54 C64 122.4(3) . . ?
C60 C55 C56 119.8(4) . . ?
C60 C55 C50 119.8(4) . . ?
C56 C55 C50 120.4(4) . . ?
C57 C56 C55 118.5(4) . . ?
C57 C56 C61 120.6(4) . . ?
C55 C56 C61 120.9(4) . . ?
C58 C57 C56 122.7(4) . . ?
C58 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C57 C58 C59 118.4(4) . . ?
C57 C58 C62 120.8(4) . . ?
C59 C58 C62 120.9(4) . . ?
C58 C59 C60 121.5(4) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C55 118.9(4) . . ?
C59 C60 C63 119.3(4) . . ?
C55 C60 C63 121.7(4) . . ?
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 . . ?
C65 C64 C69 120.3(4) . . ?
C65 C64 C54 118.8(4) . . ?
C69 C64 C54 120.8(4) . . ?
C66 C65 C64 118.9(4) . . ?
C66 C65 C70 119.3(4) . . ?
C64 C65 C70 121.8(4) . . ?
C65 C66 C67 121.2(4) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C68 C67 C66 118.4(4) . . ?
C68 C67 C71 121.9(5) . . ?
C66 C67 C71 119.7(5) . . ?
C67 C68 C69 122.2(4) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C64 118.8(4) . . ?
C68 C69 C72 119.8(4) . . ?
C64 C69 C72 121.3(4) . . ?
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 . . ?
C78 C73 C74 121.1(4) . . ?
C78 C73 N4 121.2(4) . . ?
C74 C73 N4 117.7(4) . . ?
C75 C74 C73 118.5(4) . . ?
C75 C74 C79 121.2(4) . . ?
C73 C74 C79 120.2(4) . . ?
C76 C75 C74 120.7(4) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 120.2(4) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C78 121.2(4) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C77 C78 C73 118.2(4) . . ?
C77 C78 C88 122.4(4) . . ?
C73 C78 C88 119.4(4) . . ?
C84 C79 C80 119.3(4) . . ?
C84 C79 C74 121.2(4) . . ?
C80 C79 C74 119.5(4) . . ?
C81 C80 C79 119.3(4) . . ?
C81 C80 C85 120.2(4) . . ?
C79 C80 C85 120.5(4) . . ?
C80 C81 C82 122.0(4) . . ?
C80 C81 H81 119.0 . . ?
C82 C81 H81 119.0 . . ?
C83 C82 C81 118.1(4) . . ?
C83 C82 C86 121.6(5) . . ?
C81 C82 C86 120.2(5) . . ?
C82 C83 C84 122.3(4) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C79 118.9(4) . . ?
C83 C84 C87 119.4(4) . . ?
C79 C84 C87 121.7(4) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 119.7(4) . . ?
C89 C88 C78 120.1(4) . . ?
C93 C88 C78 120.1(4) . . ?
C90 C89 C88 118.9(4) . . ?
C90 C89 C94 119.6(4) . . ?
C88 C89 C94 121.5(4) . . ?
C91 C90 C89 121.7(5) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C92 C91 C90 118.2(5) . . ?
C92 C91 C95 122.2(5) . . ?
C90 C91 C95 119.4(6) . . ?
C91 C92 C93 122.7(4) . . ?
C91 C92 H92 118.7 . . ?
C93 C92 H92 118.7 . . ?
C92 C93 C88 118.7(4) . . ?
C92 C93 C96 120.7(4) . . ?
C88 C93 C96 120.6(4) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
N2 P1 N1 C1 165.1(3) . . . . ?
Sb1 P1 N1 C1 166.9(4) . . . . ?
N2 P1 N1 Sb1 -1.80(17) . . . . ?
N1 P1 N2 C25 176.1(4) . . . . ?
Sb1 P1 N2 C25 174.3(4) . . . . ?
N1 P1 N2 Sb1 1.76(16) . . . . ?
N4 P2 N3 C49 -165.1(3) . . . . ?
Sb2 P2 N3 C49 -166.4(4) . . . . ?
N4 P2 N3 Sb2 1.30(16) . . . . ?
N3 P2 N4 C73 -174.3(4) . . . . ?
Sb2 P2 N4 C73 -173.0(4) . . . . ?
N3 P2 N4 Sb2 -1.29(16) . . . . ?
P1 N1 C1 C6 156.4(3) . . . . ?
Sb1 N1 C1 C6 -40.6(5) . . . . ?
P1 N1 C1 C2 -26.7(6) . . . . ?
Sb1 N1 C1 C2 136.3(3) . . . . ?
C6 C1 C2 C3 -6.9(6) . . . . ?
N1 C1 C2 C3 176.3(4) . . . . ?
C6 C1 C2 C7 167.5(4) . . . . ?
N1 C1 C2 C7 -9.3(6) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C7 C2 C3 C4 -172.6(4) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C3 C4 C5 C6 -1.9(8) . . . . ?
C2 C1 C6 C5 7.3(7) . . . . ?
N1 C1 C6 C5 -175.8(4) . . . . ?
C2 C1 C6 C16 -169.4(4) . . . . ?
N1 C1 C6 C16 7.5(6) . . . . ?
C4 C5 C6 C1 -2.9(7) . . . . ?
C4 C5 C6 C16 173.8(4) . . . . ?
C3 C2 C7 C8 -75.4(6) . . . . ?
C1 C2 C7 C8 110.3(5) . . . . ?
C3 C2 C7 C12 103.2(5) . . . . ?
C1 C2 C7 C12 -71.0(5) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
C2 C7 C8 C9 179.9(4) . . . . ?
C12 C7 C8 C13 178.7(4) . . . . ?
C2 C7 C8 C13 -2.6(6) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C13 C8 C9 C10 -176.8(4) . . . . ?
C8 C9 C10 C11 -1.8(6) . . . . ?
C8 C9 C10 C14 179.1(4) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C14 C10 C11 C12 -179.9(4) . . . . ?
C10 C11 C12 C7 0.9(6) . . . . ?
C10 C11 C12 C15 -178.6(4) . . . . ?
C8 C7 C12 C11 -2.0(6) . . . . ?
C2 C7 C12 C11 179.3(4) . . . . ?
C8 C7 C12 C15 177.4(4) . . . . ?
C2 C7 C12 C15 -1.2(6) . . . . ?
C1 C6 C16 C17 89.5(5) . . . . ?
C5 C6 C16 C17 -87.1(5) . . . . ?
C1 C6 C16 C21 -94.4(5) . . . . ?
C5 C6 C16 C21 89.0(6) . . . . ?
C21 C16 C17 C18 1.4(6) . . . . ?
C6 C16 C17 C18 177.5(4) . . . . ?
C21 C16 C17 C22 -177.9(4) . . . . ?
C6 C16 C17 C22 -1.7(6) . . . . ?
C16 C17 C18 C19 -2.5(7) . . . . ?
C22 C17 C18 C19 176.8(5) . . . . ?
C17 C18 C19 C20 1.5(7) . . . . ?
C17 C18 C19 C23 179.7(5) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C23 C19 C20 C21 -177.6(5) . . . . ?
C19 C20 C21 C16 -1.5(7) . . . . ?
C19 C20 C21 C24 176.5(5) . . . . ?
C17 C16 C21 C20 0.6(7) . . . . ?
C6 C16 C21 C20 -175.5(4) . . . . ?
C17 C16 C21 C24 -177.4(4) . . . . ?
C6 C16 C21 C24 6.5(7) . . . . ?
P1 N2 C25 C26 159.2(3) . . . . ?
Sb1 N2 C25 C26 -27.9(5) . . . . ?
P1 N2 C25 C30 -23.5(6) . . . . ?
Sb1 N2 C25 C30 149.4(3) . . . . ?
C30 C25 C26 C27 -0.2(6) . . . . ?
N2 C25 C26 C27 177.1(4) . . . . ?
C30 C25 C26 C31 178.8(4) . . . . ?
N2 C25 C26 C31 -3.9(6) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
C31 C26 C27 C28 -178.5(5) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C28 C29 C30 C25 2.0(7) . . . . ?
C28 C29 C30 C40 -178.1(5) . . . . ?
C26 C25 C30 C29 -1.0(6) . . . . ?
N2 C25 C30 C29 -178.2(4) . . . . ?
C26 C25 C30 C40 179.0(4) . . . . ?
N2 C25 C30 C40 1.8(6) . . . . ?
C27 C26 C31 C32 111.8(5) . . . . ?
C25 C26 C31 C32 -67.2(6) . . . . ?
C27 C26 C31 C36 -70.7(6) . . . . ?
C25 C26 C31 C36 110.4(5) . . . . ?
C36 C31 C32 C33 -4.7(6) . . . . ?
C26 C31 C32 C33 172.8(4) . . . . ?
C36 C31 C32 C37 176.7(4) . . . . ?
C26 C31 C32 C37 -5.7(6) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C37 C32 C33 C34 179.5(5) . . . . ?
C32 C33 C34 C35 2.3(7) . . . . ?
C32 C33 C34 C38 -176.2(5) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
C38 C34 C35 C36 176.9(5) . . . . ?
C34 C35 C36 C31 -2.2(7) . . . . ?
C34 C35 C36 C39 178.8(5) . . . . ?
C32 C31 C36 C35 5.4(6) . . . . ?
C26 C31 C36 C35 -172.2(4) . . . . ?
C32 C31 C36 C39 -175.7(4) . . . . ?
C26 C31 C36 C39 6.7(6) . . . . ?
C29 C30 C40 C41 99.3(5) . . . . ?
C25 C30 C40 C41 -80.7(5) . . . . ?
C29 C30 C40 C45 -84.2(6) . . . . ?
C25 C30 C40 C45 95.7(5) . . . . ?
C45 C40 C41 C42 -3.9(6) . . . . ?
C30 C40 C41 C42 172.6(4) . . . . ?
C45 C40 C41 C46 174.2(4) . . . . ?
C30 C40 C41 C46 -9.3(6) . . . . ?
C40 C41 C42 C43 2.1(7) . . . . ?
C46 C41 C42 C43 -176.1(4) . . . . ?
C41 C42 C43 C44 1.2(7) . . . . ?
C41 C42 C43 C47 178.3(4) . . . . ?
C42 C43 C44 C45 -2.7(6) . . . . ?
C47 C43 C44 C45 -179.7(4) . . . . ?
C43 C44 C45 C40 0.9(6) . . . . ?
C43 C44 C45 C48 -178.2(4) . . . . ?
C41 C40 C45 C44 2.5(6) . . . . ?
C30 C40 C45 C44 -174.0(4) . . . . ?
C41 C40 C45 C48 -178.4(4) . . . . ?
C30 C40 C45 C48 5.1(6) . . . . ?
P2 N3 C49 C50 -156.4(3) . . . . ?
Sb2 N3 C49 C50 41.3(5) . . . . ?
P2 N3 C49 C54 26.9(6) . . . . ?
Sb2 N3 C49 C54 -135.5(3) . . . . ?
C54 C49 C50 C51 -5.0(6) . . . . ?
N3 C49 C50 C51 178.3(4) . . . . ?
C54 C49 C50 C55 172.0(4) . . . . ?
N3 C49 C50 C55 -4.7(6) . . . . ?
C49 C50 C51 C52 0.7(7) . . . . ?
C55 C50 C51 C52 -176.3(4) . . . . ?
C50 C51 C52 C53 2.4(8) . . . . ?
C51 C52 C53 C54 -1.3(8) . . . . ?
C52 C53 C54 C49 -2.9(7) . . . . ?
C52 C53 C54 C64 173.9(4) . . . . ?
C50 C49 C54 C53 6.1(6) . . . . ?
N3 C49 C54 C53 -177.3(4) . . . . ?
C50 C49 C54 C64 -170.6(4) . . . . ?
N3 C49 C54 C64 6.0(6) . . . . ?
C49 C50 C55 C60 -86.5(5) . . . . ?
C51 C50 C55 C60 90.5(5) . . . . ?
C49 C50 C55 C56 95.1(5) . . . . ?
C51 C50 C55 C56 -88.0(5) . . . . ?
C60 C55 C56 C57 -0.5(6) . . . . ?
C50 C55 C56 C57 177.9(4) . . . . ?
C60 C55 C56 C61 178.4(4) . . . . ?
C50 C55 C56 C61 -3.2(6) . . . . ?
C55 C56 C57 C58 3.6(6) . . . . ?
C61 C56 C57 C58 -175.2(4) . . . . ?
C56 C57 C58 C59 -3.1(6) . . . . ?
C56 C57 C58 C62 178.2(4) . . . . ?
C57 C58 C59 C60 -0.6(6) . . . . ?
C62 C58 C59 C60 178.1(4) . . . . ?
C58 C59 C60 C55 3.6(6) . . . . ?
C58 C59 C60 C63 -173.1(4) . . . . ?
C56 C55 C60 C59 -2.9(6) . . . . ?
C50 C55 C60 C59 178.6(4) . . . . ?
C56 C55 C60 C63 173.6(4) . . . . ?
C50 C55 C60 C63 -4.8(6) . . . . ?
C53 C54 C64 C65 -104.9(5) . . . . ?
C49 C54 C64 C65 71.7(5) . . . . ?
C53 C54 C64 C69 71.3(5) . . . . ?
C49 C54 C64 C69 -112.0(5) . . . . ?
C69 C64 C65 C66 1.7(6) . . . . ?
C54 C64 C65 C66 178.0(4) . . . . ?
C69 C64 C65 C70 -177.6(4) . . . . ?
C54 C64 C65 C70 -1.3(6) . . . . ?
C64 C65 C66 C67 -2.6(6) . . . . ?
C70 C65 C66 C67 176.8(4) . . . . ?
C65 C66 C67 C68 1.7(6) . . . . ?
C65 C66 C67 C71 -177.8(4) . . . . ?
C66 C67 C68 C69 0.0(6) . . . . ?
C71 C67 C68 C69 179.5(4) . . . . ?
C67 C68 C69 C64 -0.8(6) . . . . ?
C67 C68 C69 C72 176.9(4) . . . . ?
C65 C64 C69 C68 -0.1(6) . . . . ?
C54 C64 C69 C68 -176.3(4) . . . . ?
C65 C64 C69 C72 -177.7(4) . . . . ?
C54 C64 C69 C72 6.1(6) . . . . ?
P2 N4 C73 C78 18.8(6) . . . . ?
Sb2 N4 C73 C78 -152.6(3) . . . . ?
P2 N4 C73 C74 -161.8(3) . . . . ?
Sb2 N4 C73 C74 26.8(5) . . . . ?
C78 C73 C74 C75 1.2(6) . . . . ?
N4 C73 C74 C75 -178.2(4) . . . . ?
C78 C73 C74 C79 -176.4(4) . . . . ?
N4 C73 C74 C79 4.1(6) . . . . ?
C73 C74 C75 C76 -0.9(7) . . . . ?
C79 C74 C75 C76 176.8(4) . . . . ?
C74 C75 C76 C77 -0.4(8) . . . . ?
C75 C76 C77 C78 1.4(8) . . . . ?
C76 C77 C78 C73 -1.0(7) . . . . ?
C76 C77 C78 C88 179.6(4) . . . . ?
C74 C73 C78 C77 -0.3(6) . . . . ?
N4 C73 C78 C77 179.1(4) . . . . ?
C74 C73 C78 C88 179.1(4) . . . . ?
N4 C73 C78 C88 -1.5(6) . . . . ?
C75 C74 C79 C84 71.3(6) . . . . ?
C73 C74 C79 C84 -111.1(5) . . . . ?
C75 C74 C79 C80 -109.9(5) . . . . ?
C73 C74 C79 C80 67.7(5) . . . . ?
C84 C79 C80 C81 4.0(6) . . . . ?
C74 C79 C80 C81 -174.9(4) . . . . ?
C84 C79 C80 C85 -175.3(4) . . . . ?
C74 C79 C80 C85 5.9(6) . . . . ?
C79 C80 C81 C82 -1.7(6) . . . . ?
C85 C80 C81 C82 177.6(4) . . . . ?
C80 C81 C82 C83 -1.0(7) . . . . ?
C80 C81 C82 C86 178.7(4) . . . . ?
C81 C82 C83 C84 1.4(7) . . . . ?
C86 C82 C83 C84 -178.4(4) . . . . ?
C82 C83 C84 C79 0.9(7) . . . . ?
C82 C83 C84 C87 -178.4(4) . . . . ?
C80 C79 C84 C83 -3.6(6) . . . . ?
C74 C79 C84 C83 175.2(4) . . . . ?
C80 C79 C84 C87 175.7(4) . . . . ?
C74 C79 C84 C87 -5.4(6) . . . . ?
C77 C78 C88 C89 -98.9(5) . . . . ?
C73 C78 C88 C89 81.8(5) . . . . ?
C77 C78 C88 C93 84.9(5) . . . . ?
C73 C78 C88 C93 -94.5(5) . . . . ?
C93 C88 C89 C90 2.7(7) . . . . ?
C78 C88 C89 C90 -173.5(4) . . . . ?
C93 C88 C89 C94 -177.6(4) . . . . ?
C78 C88 C89 C94 6.1(6) . . . . ?
C88 C89 C90 C91 -2.1(8) . . . . ?
C94 C89 C90 C91 178.2(5) . . . . ?
C89 C90 C91 C92 0.2(8) . . . . ?
C89 C90 C91 C95 -175.8(5) . . . . ?
C90 C91 C92 C93 1.1(8) . . . . ?
C95 C91 C92 C93 177.0(5) . . . . ?
C91 C92 C93 C88 -0.5(7) . . . . ?
C91 C92 C93 C96 179.5(5) . . . . ?
C89 C88 C93 C92 -1.5(6) . . . . ?
C78 C88 C93 C92 174.8(4) . . . . ?
C89 C88 C93 C96 178.5(4) . . . . ?
C78 C88 C93 C96 -5.3(6) . . . . ?

_refine_diff_density_max         1.580
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah217a_k2
_database_code_depnum_ccdc_archive 'CCDC 1404262'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H58 Cl Mg N2 O P'
_chemical_formula_weight         817.73

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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                   12.8983(9)
_cell_length_b                   15.7209(11)
_cell_length_c                   22.3241(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.003(4)
_cell_angle_gamma                90
_cell_volume                     4509.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5886
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.13

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43759
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8369
_reflns_number_gt                5311
_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    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 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)+(0.0647P)²+1.9593P] 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         8369
_refine_ls_number_parameters     560
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl 0.48999(6) 0.29533(5) 0.00558(3) 0.0507(2) Uani 1 1 d . . . . .
P1 P 0.78144(6) 0.21379(5) 0.13899(3) 0.0343(2) Uani 1 1 d . . . . .
Mg1 Mg 0.60959(7) 0.29825(6) 0.08632(4) 0.0385(3) Uani 1 1 d . . . . .
O1 O 0.59949(15) 0.41747(12) 0.11610(8) 0.0457(5) Uani 1 1 d . . . . .
N1 N 0.67369(16) 0.24012(13) 0.16590(8) 0.0307(5) Uani 1 1 d . . . . .
N2 N 0.75911(16) 0.25523(13) 0.07333(9) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.6477(2) 0.23806(16) 0.22611(10) 0.0289(6) Uani 1 1 d . . . . .
C2 C 0.7211(2) 0.24076(17) 0.27659(11) 0.0331(6) Uani 1 1 d . . . . .
C3 C 0.6864(2) 0.25060(18) 0.33358(11) 0.0383(7) Uani 1 1 d . . . . .
H3 H 0.7361 0.2551 0.3674 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5826(2) 0.25398(18) 0.34216(11) 0.0403(7) Uani 1 1 d . . . . .
H4 H 0.5607 0.2620 0.3813 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5105(2) 0.24553(16) 0.29330(11) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.4385 0.2450 0.2994 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5406(2) 0.23780(16) 0.23518(10) 0.0295(6) Uani 1 1 d . . . . .
C7A C 0.8367(4) 0.2257(3) 0.2711(6) 0.0368(11) Uani 0.782(8) 1 d D . P A 1
C8A C 0.9055(4) 0.2939(3) 0.2702(3) 0.0432(12) Uani 0.782(8) 1 d D . P A 1
C9A C 1.0101(4) 0.2779(4) 0.2613(2) 0.0563(16) Uani 0.782(8) 1 d D . P A 1
H9A H 1.0567 0.3247 0.2605 0.068 Uiso 0.782(8) 1 calc R U P A 1
C10A C 1.0474(4) 0.1976(5) 0.2538(3) 0.0769(16) Uani 0.782(8) 1 d D . P A 1
C11A C 0.9788(4) 0.1303(4) 0.2576(3) 0.0563(15) Uani 0.782(8) 1 d D . P A 1
H11A H 1.0046 0.0739 0.2550 0.068 Uiso 0.782(8) 1 calc R U P A 1
C12A C 0.8729(4) 0.1422(3) 0.2650(4) 0.0422(13) Uani 0.782(8) 1 d D . P A 1
C13A C 0.8710(5) 0.3839(3) 0.2791(3) 0.0560(15) Uani 0.782(8) 1 d D . P A 1
H13A H 0.9145 0.4227 0.2578 0.084 Uiso 0.782(8) 1 calc R U P A 1
H13B H 0.8778 0.3975 0.3221 0.084 Uiso 0.782(8) 1 calc R U P A 1
H13C H 0.7981 0.3902 0.2633 0.084 Uiso 0.782(8) 1 calc R U P A 1
C14A C 1.1587(3) 0.1818(5) 0.2407(2) 0.0769(16) Uani 0.782(8) 1 d D . P A 1
H14A H 1.1771 0.1225 0.2499 0.115 Uiso 0.782(8) 1 calc R U P A 1
H14B H 1.2050 0.2197 0.2655 0.115 Uiso 0.782(8) 1 calc R U P A 1
H14C H 1.1661 0.1931 0.1981 0.115 Uiso 0.782(8) 1 calc R U P A 1
C15A C 0.8023(5) 0.0669(4) 0.2654(5) 0.0549(14) Uani 0.782(8) 1 d D . P A 1
H15A H 0.7706 0.0565 0.2246 0.082 Uiso 0.782(8) 1 calc R U P A 1
H15B H 0.7477 0.0780 0.2922 0.082 Uiso 0.782(8) 1 calc R U P A 1
H15C H 0.8425 0.0168 0.2796 0.082 Uiso 0.782(8) 1 calc R U P A 1
C7B C 0.8303(14) 0.2466(12) 0.270(3) 0.0368(11) Uani 0.218(8) 1 d D . P A 2
C8B C 0.8859(12) 0.3226(12) 0.2753(13) 0.0432(12) Uani 0.218(8) 1 d D . P A 2
C9B C 0.9919(12) 0.3200(12) 0.2667(11) 0.0563(16) Uani 0.218(8) 1 d D . P A 2
H9B H 1.0292 0.3721 0.2672 0.068 Uiso 0.218(8) 1 calc R U P A 2
C10B C 1.0449(12) 0.2458(14) 0.2576(15) 0.0769(16) Uani 0.218(8) 1 d D . P A 2
C11B C 0.9910(14) 0.1707(12) 0.2603(12) 0.0563(15) Uani 0.218(8) 1 d D . P A 2
H11B H 1.0266 0.1185 0.2557 0.068 Uiso 0.218(8) 1 calc R U P A 2
C12B C 0.8841(14) 0.1691(12) 0.2696(17) 0.0422(13) Uani 0.218(8) 1 d D . P A 2
C13B C 0.8322(16) 0.4043(12) 0.2895(11) 0.0560(15) Uani 0.218(8) 1 d D . P A 2
H13D H 0.8465 0.4476 0.2597 0.084 Uiso 0.218(8) 1 calc R U P A 2
H13E H 0.8582 0.4239 0.3297 0.084 Uiso 0.218(8) 1 calc R U P A 2
H13F H 0.7570 0.3946 0.2883 0.084 Uiso 0.218(8) 1 calc R U P A 2
C14B C 1.1585(10) 0.2517(18) 0.2467(8) 0.0769(16) Uani 0.218(8) 1 d D . P A 2
H14D H 1.1841 0.3091 0.2566 0.115 Uiso 0.218(8) 1 calc R U P A 2
H14E H 1.1669 0.2396 0.2043 0.115 Uiso 0.218(8) 1 calc R U P A 2
H14F H 1.1983 0.2102 0.2721 0.115 Uiso 0.218(8) 1 calc R U P A 2
C15B C 0.827(2) 0.0859(13) 0.269(2) 0.0549(14) Uani 0.218(8) 1 d D . P A 2
H15D H 0.8680 0.0427 0.2494 0.082 Uiso 0.218(8) 1 calc R U P A 2
H15E H 0.7593 0.0923 0.2458 0.082 Uiso 0.218(8) 1 calc R U P A 2
H15F H 0.8177 0.0684 0.3098 0.082 Uiso 0.218(8) 1 calc R U P A 2
C16 C 0.4585(2) 0.22565(17) 0.18439(11) 0.0332(6) Uani 1 1 d . . . . .
C17 C 0.3864(2) 0.29020(19) 0.16818(12) 0.0386(7) Uani 1 1 d . . . . .
C18 C 0.3076(2) 0.2751(2) 0.12322(13) 0.0493(8) Uani 1 1 d . . . . .
H18 H 0.2600 0.3196 0.1119 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2958(2) 0.1974(2) 0.09423(13) 0.0534(9) Uani 1 1 d . . . . .
C20 C 0.3661(2) 0.1343(2) 0.11145(13) 0.0516(8) Uani 1 1 d . . . . .
H20 H 0.3588 0.0805 0.0922 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4471(2) 0.14585(19) 0.15580(12) 0.0416(7) Uani 1 1 d . . . . .
C22 C 0.3904(2) 0.3758(2) 0.19944(14) 0.0518(8) Uani 1 1 d . . . . .
H22A H 0.4631 0.3919 0.2099 0.078 Uiso 1 1 calc R U . . .
H22B H 0.3541 0.3722 0.2361 0.078 Uiso 1 1 calc R U . . .
H22C H 0.3567 0.4187 0.1725 0.078 Uiso 1 1 calc R U . . .
C23 C 0.2107(3) 0.1824(3) 0.04476(17) 0.0873(14) Uani 1 1 d . . . . .
H23A H 0.2359 0.1973 0.0060 0.131 Uiso 1 1 calc R U . . .
H23B H 0.1503 0.2177 0.0517 0.131 Uiso 1 1 calc R U . . .
H23C H 0.1905 0.1223 0.0444 0.131 Uiso 1 1 calc R U . . .
C24 C 0.5194(3) 0.07278(19) 0.17276(14) 0.0513(8) Uani 1 1 d . . . . .
H24A H 0.4845 0.0190 0.1615 0.077 Uiso 1 1 calc R U . . .
H24B H 0.5383 0.0736 0.2162 0.077 Uiso 1 1 calc R U . . .
H24C H 0.5824 0.0782 0.1515 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8287(2) 0.24147(16) 0.02813(10) 0.0288(6) Uani 1 1 d . . . . .
C26 C 0.8724(2) 0.31252(16) 0.00125(11) 0.0302(6) Uani 1 1 d . . . . .
C27 C 0.9353(2) 0.29956(18) -0.04554(11) 0.0363(7) Uani 1 1 d . . . . .
H27 H 0.9643 0.3474 -0.0640 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9565(2) 0.21920(18) -0.06565(12) 0.0401(7) Uani 1 1 d . . . . .
H28 H 0.9986 0.2117 -0.0981 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9158(2) 0.14979(18) -0.03814(11) 0.0378(7) Uani 1 1 d . . . . .
H29 H 0.9320 0.0943 -0.0513 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8517(2) 0.15909(16) 0.00844(11) 0.0304(6) Uani 1 1 d . . . . .
C31 C 0.8562(2) 0.40066(17) 0.02334(11) 0.0326(6) Uani 1 1 d . . . . .
C32 C 0.9153(2) 0.43129(18) 0.07426(12) 0.0365(7) Uani 1 1 d . . . . .
C33 C 0.8993(2) 0.51402(19) 0.09308(13) 0.0449(8) Uani 1 1 d . . . . .
H33 H 0.9385 0.5341 0.1283 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8292(2) 0.56809(19) 0.06286(15) 0.0491(8) Uani 1 1 d . . . . .
C35 C 0.7740(2) 0.53805(19) 0.01100(15) 0.0500(8) Uani 1 1 d . . . . .
H35 H 0.7268 0.5750 -0.0113 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7860(2) 0.45540(18) -0.00909(12) 0.0389(7) Uani 1 1 d . . . . .
C37 C 0.9972(3) 0.3764(2) 0.10722(14) 0.0543(8) Uani 1 1 d . . . . .
H37A H 1.0473 0.3579 0.0793 0.081 Uiso 1 1 calc R U . . .
H37B H 0.9642 0.3265 0.1237 0.081 Uiso 1 1 calc R U . . .
H37C H 1.0335 0.4091 0.1401 0.081 Uiso 1 1 calc R U . . .
C38 C 0.8128(3) 0.6583(2) 0.08426(19) 0.0710(11) Uani 1 1 d . . . . .
H38A H 0.8466 0.6983 0.0585 0.106 Uiso 1 1 calc R U . . .
H38B H 0.8431 0.6643 0.1258 0.106 Uiso 1 1 calc R U . . .
H38C H 0.7381 0.6706 0.0823 0.106 Uiso 1 1 calc R U . . .
C39 C 0.7238(3) 0.4251(2) -0.06513(14) 0.0593(9) Uani 1 1 d . . . . .
H39A H 0.6872 0.4734 -0.0851 0.089 Uiso 1 1 calc R U . . .
H39B H 0.6730 0.3826 -0.0545 0.089 Uiso 1 1 calc R U . . .
H39C H 0.7706 0.3996 -0.0924 0.089 Uiso 1 1 calc R U . . .
C40 C 0.8091(2) 0.08157(16) 0.03617(11) 0.0341(6) Uani 1 1 d . . . . .
C41 C 0.7085(2) 0.05408(18) 0.01732(12) 0.0407(7) Uani 1 1 d . . . . .
C42 C 0.6690(3) -0.01711(19) 0.04479(14) 0.0495(8) Uani 1 1 d . . . . .
H42 H 0.6004 -0.0356 0.0323 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7264(3) -0.06152(19) 0.08952(14) 0.0526(9) Uani 1 1 d . . . . .
C44 C 0.8261(3) -0.03530(19) 0.10577(13) 0.0516(9) Uani 1 1 d . . . . .
H44 H 0.8670 -0.0665 0.1356 0.062 Uiso 1 1 calc R U . . .
C45 C 0.8699(2) 0.03591(18) 0.07999(12) 0.0424(7) Uani 1 1 d . . . . .
C46 C 0.6445(2) 0.0996(2) -0.03199(14) 0.0518(8) Uani 1 1 d . . . . .
H46A H 0.6838 0.1034 -0.0675 0.078 Uiso 1 1 calc R U . . .
H46B H 0.6281 0.1570 -0.0185 0.078 Uiso 1 1 calc R U . . .
H46C H 0.5797 0.0682 -0.0422 0.078 Uiso 1 1 calc R U . . .
C47 C 0.6795(3) -0.1376(2) 0.11877(17) 0.0791(12) Uani 1 1 d . . . . .
H47A H 0.6537 -0.1782 0.0877 0.119 Uiso 1 1 calc R U . . .
H47B H 0.6217 -0.1188 0.1413 0.119 Uiso 1 1 calc R U . . .
H47C H 0.7327 -0.1650 0.1463 0.119 Uiso 1 1 calc R U . . .
C48 C 0.9793(3) 0.0634(2) 0.09964(15) 0.0582(9) Uani 1 1 d . . . . .
H48A H 1.0208 0.0637 0.0649 0.087 Uiso 1 1 calc R U . . .
H48B H 1.0102 0.0238 0.1300 0.087 Uiso 1 1 calc R U . . .
H48C H 0.9782 0.1208 0.1168 0.087 Uiso 1 1 calc R U . . .
C49 C 0.6628(2) 0.4508(2) 0.16758(13) 0.0511(8) Uani 1 1 d . . . . .
H49A H 0.7375 0.4470 0.1608 0.061 Uiso 1 1 calc R U . . .
H49B H 0.6509 0.4177 0.2041 0.061 Uiso 1 1 calc R U . . .
C50 C 0.6327(3) 0.5403(2) 0.17526(16) 0.0729(11) Uani 1 1 d . . . . .
H50A H 0.6908 0.5786 0.1672 0.088 Uiso 1 1 calc R U . . .
H50B H 0.6144 0.5504 0.2168 0.088 Uiso 1 1 calc R U . . .
C51 C 0.5416(3) 0.5561(2) 0.13166(16) 0.0665(10) Uani 1 1 d . . . . .
H51A H 0.5467 0.6128 0.1128 0.080 Uiso 1 1 calc R U . . .
H51B H 0.4763 0.5536 0.1519 0.080 Uiso 1 1 calc R U . . .
C52 C 0.5435(3) 0.4869(2) 0.08510(14) 0.0561(9) Uani 1 1 d . . . . .
H52A H 0.4720 0.4692 0.0707 0.067 Uiso 1 1 calc R U . . .
H52B H 0.5799 0.5063 0.0503 0.067 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
Cl1 Mg1 2.2685(11) . ?
P1 N2 1.607(2) . ?
P1 N1 1.615(2) . ?
P1 Mg1 2.7576(12) . ?
Mg1 O1 1.997(2) . ?
Mg1 N2 2.088(2) . ?
Mg1 N1 2.102(2) . ?
O1 C49 1.449(3) . ?
O1 C52 1.450(3) . ?
N1 C1 1.413(3) . ?
N2 C25 1.424(3) . ?
C1 C2 1.408(4) . ?
C1 C6 1.414(4) . ?
C2 C3 1.394(3) . ?
C2 C7B 1.430(17) . ?
C2 C7A 1.525(5) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.494(4) . ?
C7A C8A 1.393(5) . ?
C7A C12A 1.404(5) . ?
C8A C9A 1.403(6) . ?
C8A C13A 1.502(6) . ?
C9A C10A 1.367(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.387(7) . ?
C10A C14A 1.510(6) . ?
C11A C12A 1.404(5) . ?
C11A H11A 0.9500 . ?
C12A C15A 1.494(5) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C7B C8B 1.394(9) . ?
C7B C12B 1.403(9) . ?
C8B C9B 1.397(9) . ?
C8B C13B 1.506(10) . ?
C9B C10B 1.376(11) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.374(11) . ?
C10B C14B 1.509(10) . ?
C11B C12B 1.413(9) . ?
C11B H11B 0.9500 . ?
C12B C15B 1.497(10) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C17 1.403(4) . ?
C16 C21 1.409(4) . ?
C17 C18 1.385(4) . ?
C17 C22 1.515(4) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 C23 1.506(4) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.507(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 1.408(3) . ?
C25 C26 1.409(3) . ?
C26 C27 1.393(3) . ?
C26 C31 1.491(4) . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C40 1.493(3) . ?
C31 C32 1.398(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.388(4) . ?
C32 C37 1.506(4) . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C34 C38 1.517(4) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.503(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 1.397(4) . ?
C40 C45 1.398(4) . ?
C41 C42 1.394(4) . ?
C41 C46 1.499(4) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(5) . ?
C43 C47 1.514(4) . ?
C44 C45 1.401(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.504(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 1.474(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.480(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.507(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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
N2 P1 N1 98.26(11) . . ?
N2 P1 Mg1 48.88(8) . . ?
N1 P1 Mg1 49.43(7) . . ?
O1 Mg1 N2 115.99(9) . . ?
O1 Mg1 N1 99.15(8) . . ?
N2 Mg1 N1 71.12(8) . . ?
O1 Mg1 Cl1 102.94(7) . . ?
N2 Mg1 Cl1 117.10(7) . . ?
N1 Mg1 Cl1 148.52(8) . . ?
O1 Mg1 P1 112.55(7) . . ?
N2 Mg1 P1 35.44(6) . . ?
N1 Mg1 P1 35.71(6) . . ?
Cl1 Mg1 P1 142.62(5) . . ?
C49 O1 C52 109.2(2) . . ?
C49 O1 Mg1 123.72(17) . . ?
C52 O1 Mg1 126.26(18) . . ?
C1 N1 P1 129.10(18) . . ?
C1 N1 Mg1 134.84(17) . . ?
P1 N1 Mg1 94.86(9) . . ?
C25 N2 P1 120.72(17) . . ?
C25 N2 Mg1 142.60(16) . . ?
P1 N2 Mg1 95.68(10) . . ?
C2 C1 N1 124.2(2) . . ?
C2 C1 C6 118.9(2) . . ?
N1 C1 C6 116.9(2) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7B 119(2) . . ?
C1 C2 C7B 121(2) . . ?
C3 C2 C7A 119.0(6) . . ?
C1 C2 C7A 121.6(5) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C16 118.8(2) . . ?
C1 C6 C16 121.9(2) . . ?
C8A C7A C12A 120.1(4) . . ?
C8A C7A C2 120.7(4) . . ?
C12A C7A C2 119.2(4) . . ?
C7A C8A C9A 119.1(4) . . ?
C7A C8A C13A 121.7(4) . . ?
C9A C8A C13A 119.2(4) . . ?
C10A C9A C8A 122.4(5) . . ?
C10A C9A H9A 118.8 . . ?
C8A C9A H9A 118.8 . . ?
C9A C10A C11A 117.7(4) . . ?
C9A C10A C14A 121.8(6) . . ?
C11A C10A C14A 120.6(6) . . ?
C10A C11A C12A 122.5(4) . . ?
C10A C11A H11A 118.7 . . ?
C12A C11A H11A 118.7 . . ?
C11A C12A C7A 118.1(4) . . ?
C11A C12A C15A 119.6(4) . . ?
C7A C12A C15A 122.2(4) . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C8B C7B C12B 119.6(12) . . ?
C8B C7B C2 123.4(13) . . ?
C12B C7B C2 116.0(12) . . ?
C7B C8B C9B 117.8(11) . . ?
C7B C8B C13B 120.4(11) . . ?
C9B C8B C13B 121.8(11) . . ?
C10B C9B C8B 123.4(11) . . ?
C10B C9B H9B 118.3 . . ?
C8B C9B H9B 118.3 . . ?
C11B C10B C9B 117.5(10) . . ?
C11B C10B C14B 124.2(13) . . ?
C9B C10B C14B 118.3(13) . . ?
C10B C11B C12B 121.8(11) . . ?
C10B C11B H11B 119.1 . . ?
C12B C11B H11B 119.1 . . ?
C7B C12B C11B 118.4(11) . . ?
C7B C12B C15B 121.1(12) . . ?
C11B C12B C15B 119.7(12) . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17 C16 C21 119.1(3) . . ?
C17 C16 C6 120.9(2) . . ?
C21 C16 C6 119.8(2) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C22 118.6(3) . . ?
C16 C17 C22 121.9(3) . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C23 120.8(3) . . ?
C18 C19 C23 121.7(3) . . ?
C19 C20 C21 122.8(3) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C16 118.8(3) . . ?
C20 C21 C24 119.4(3) . . ?
C16 C21 C24 121.8(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 . . ?
C30 C25 C26 119.6(2) . . ?
C30 C25 N2 121.6(2) . . ?
C26 C25 N2 118.8(2) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C31 119.4(2) . . ?
C25 C26 C31 121.6(2) . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.2(2) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.6(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 C40 119.2(2) . . ?
C25 C30 C40 121.7(2) . . ?
C32 C31 C36 119.3(2) . . ?
C32 C31 C26 120.5(2) . . ?
C36 C31 C26 120.1(2) . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 C37 120.3(3) . . ?
C31 C32 C37 120.6(3) . . ?
C34 C33 C32 122.7(3) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 117.8(3) . . ?
C33 C34 C38 121.8(3) . . ?
C35 C34 C38 120.3(3) . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 119.5(3) . . ?
C35 C36 C39 119.9(3) . . ?
C31 C36 C39 120.6(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 120.1(3) . . ?
C41 C40 C30 119.6(2) . . ?
C45 C40 C30 120.3(3) . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 C46 120.5(3) . . ?
C40 C41 C46 120.7(2) . . ?
C43 C42 C41 122.1(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 118.1(3) . . ?
C44 C43 C47 121.7(3) . . ?
C42 C43 C47 120.2(3) . . ?
C43 C44 C45 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C40 C45 C44 118.4(3) . . ?
C40 C45 C48 120.7(3) . . ?
C44 C45 C48 120.8(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 . . ?
O1 C49 C50 107.6(3) . . ?
O1 C49 H49A 110.2 . . ?
C50 C49 H49A 110.2 . . ?
O1 C49 H49B 110.2 . . ?
C50 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C49 C50 C51 106.6(3) . . ?
C49 C50 H50A 110.4 . . ?
C51 C50 H50A 110.4 . . ?
C49 C50 H50B 110.4 . . ?
C51 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 105.8(3) . . ?
C50 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O1 C52 C51 104.6(2) . . ?
O1 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O1 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?

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 -166.7(2) . . . . ?
Mg1 P1 N1 C1 -168.8(3) . . . . ?
N2 P1 N1 Mg1 2.14(11) . . . . ?
N1 P1 N2 C25 -173.16(19) . . . . ?
Mg1 P1 N2 C25 -171.0(2) . . . . ?
N1 P1 N2 Mg1 -2.16(11) . . . . ?
P1 N1 C1 C2 23.4(4) . . . . ?
Mg1 N1 C1 C2 -140.8(2) . . . . ?
P1 N1 C1 C6 -160.06(19) . . . . ?
Mg1 N1 C1 C6 35.7(3) . . . . ?
N1 C1 C2 C3 170.9(2) . . . . ?
C6 C1 C2 C3 -5.6(4) . . . . ?
N1 C1 C2 C7B 0.5(9) . . . . ?
C6 C1 C2 C7B -176.0(9) . . . . ?
N1 C1 C2 C7A -14.3(4) . . . . ?
C6 C1 C2 C7A 169.2(3) . . . . ?
C1 C2 C3 C4 2.9(4) . . . . ?
C7B C2 C3 C4 173.6(10) . . . . ?
C7A C2 C3 C4 -172.0(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C16 177.8(2) . . . . ?
C2 C1 C6 C5 4.0(4) . . . . ?
N1 C1 C6 C5 -172.8(2) . . . . ?
C2 C1 C6 C16 -173.3(2) . . . . ?
N1 C1 C6 C16 9.9(4) . . . . ?
C3 C2 C7A C8A -85.0(10) . . . . ?
C1 C2 C7A C8A 100.2(10) . . . . ?
C7B C2 C7A C8A 7(12) . . . . ?
C3 C2 C7A C12A 96.8(11) . . . . ?
C1 C2 C7A C12A -78.0(11) . . . . ?
C7B C2 C7A C12A -171(13) . . . . ?
C12A C7A C8A C9A 2.1(15) . . . . ?
C2 C7A C8A C9A -176.1(7) . . . . ?
C12A C7A C8A C13A -177.4(9) . . . . ?
C2 C7A C8A C13A 4.5(14) . . . . ?
C7A C8A C9A C10A -0.4(10) . . . . ?
C13A C8A C9A C10A 179.1(5) . . . . ?
C8A C9A C10A C11A -2.6(8) . . . . ?
C8A C9A C10A C14A 176.4(5) . . . . ?
C9A C10A C11A C12A 4.0(9) . . . . ?
C14A C10A C11A C12A -175.0(6) . . . . ?
C10A C11A C12A C7A -2.4(12) . . . . ?
C10A C11A C12A C15A 176.6(7) . . . . ?
C8A C7A C12A C11A -0.7(16) . . . . ?
C2 C7A C12A C11A 177.5(7) . . . . ?
C8A C7A C12A C15A -179.7(9) . . . . ?
C2 C7A C12A C15A -1.6(16) . . . . ?
C3 C2 C7B C8B -72(5) . . . . ?
C1 C2 C7B C8B 99(4) . . . . ?
C7A C2 C7B C8B -167(17) . . . . ?
C3 C2 C7B C12B 97(4) . . . . ?
C1 C2 C7B C12B -93(4) . . . . ?
C7A C2 C7B C12B 2(9) . . . . ?
C12B C7B C8B C9B 13(6) . . . . ?
C2 C7B C8B C9B -178(3) . . . . ?
C12B C7B C8B C13B -167(4) . . . . ?
C2 C7B C8B C13B 1(6) . . . . ?
C7B C8B C9B C10B -4(5) . . . . ?
C13B C8B C9B C10B 176(3) . . . . ?
C8B C9B C10B C11B -3(5) . . . . ?
C8B C9B C10B C14B 178(2) . . . . ?
C9B C10B C11B C12B 3(5) . . . . ?
C14B C10B C11B C12B -179(3) . . . . ?
C8B C7B C12B C11B -14(7) . . . . ?
C2 C7B C12B C11B 177(3) . . . . ?
C8B C7B C12B C15B 176(4) . . . . ?
C2 C7B C12B C15B 7(7) . . . . ?
C10B C11B C12B C7B 6(6) . . . . ?
C10B C11B C12B C15B 176(3) . . . . ?
C5 C6 C16 C17 66.3(3) . . . . ?
C1 C6 C16 C17 -116.4(3) . . . . ?
C5 C6 C16 C21 -107.9(3) . . . . ?
C1 C6 C16 C21 69.4(3) . . . . ?
C21 C16 C17 C18 -2.0(4) . . . . ?
C6 C16 C17 C18 -176.2(2) . . . . ?
C21 C16 C17 C22 176.6(2) . . . . ?
C6 C16 C17 C22 2.3(4) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C22 C17 C18 C19 -177.2(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C17 C18 C19 C23 -179.0(3) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C23 C19 C20 C21 178.5(3) . . . . ?
C19 C20 C21 C16 -0.3(4) . . . . ?
C19 C20 C21 C24 178.8(3) . . . . ?
C17 C16 C21 C20 1.4(4) . . . . ?
C6 C16 C21 C20 175.8(2) . . . . ?
C17 C16 C21 C24 -177.6(2) . . . . ?
C6 C16 C21 C24 -3.3(4) . . . . ?
P1 N2 C25 C30 58.6(3) . . . . ?
Mg1 N2 C25 C30 -106.6(3) . . . . ?
P1 N2 C25 C26 -123.7(2) . . . . ?
Mg1 N2 C25 C26 71.2(4) . . . . ?
C30 C25 C26 C27 1.8(4) . . . . ?
N2 C25 C26 C27 -176.1(2) . . . . ?
C30 C25 C26 C31 -175.7(2) . . . . ?
N2 C25 C26 C31 6.4(4) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C31 C26 C27 C28 177.0(3) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C28 C29 C30 C40 179.4(3) . . . . ?
C26 C25 C30 C29 -1.2(4) . . . . ?
N2 C25 C30 C29 176.5(2) . . . . ?
C26 C25 C30 C40 178.8(2) . . . . ?
N2 C25 C30 C40 -3.4(4) . . . . ?
C27 C26 C31 C32 -97.6(3) . . . . ?
C25 C26 C31 C32 79.9(3) . . . . ?
C27 C26 C31 C36 78.4(3) . . . . ?
C25 C26 C31 C36 -104.1(3) . . . . ?
C36 C31 C32 C33 3.0(4) . . . . ?
C26 C31 C32 C33 179.0(2) . . . . ?
C36 C31 C32 C37 -175.2(2) . . . . ?
C26 C31 C32 C37 0.8(4) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C37 C32 C33 C34 176.7(3) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C32 C33 C34 C38 179.9(3) . . . . ?
C33 C34 C35 C36 2.1(4) . . . . ?
C38 C34 C35 C36 -178.8(3) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C34 C35 C36 C39 179.3(3) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
C26 C31 C36 C35 -178.1(2) . . . . ?
C32 C31 C36 C39 178.1(3) . . . . ?
C26 C31 C36 C39 2.0(4) . . . . ?
C29 C30 C40 C41 -97.5(3) . . . . ?
C25 C30 C40 C41 82.5(3) . . . . ?
C29 C30 C40 C45 81.5(3) . . . . ?
C25 C30 C40 C45 -98.5(3) . . . . ?
C45 C40 C41 C42 2.7(4) . . . . ?
C30 C40 C41 C42 -178.3(2) . . . . ?
C45 C40 C41 C46 -176.6(3) . . . . ?
C30 C40 C41 C46 2.3(4) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C46 C41 C42 C43 178.8(3) . . . . ?
C41 C42 C43 C44 -1.7(4) . . . . ?
C41 C42 C43 C47 179.0(3) . . . . ?
C42 C43 C44 C45 2.0(4) . . . . ?
C47 C43 C44 C45 -178.7(3) . . . . ?
C41 C40 C45 C44 -2.5(4) . . . . ?
C30 C40 C45 C44 178.6(2) . . . . ?
C41 C40 C45 C48 178.5(2) . . . . ?
C30 C40 C45 C48 -0.5(4) . . . . ?
C43 C44 C45 C40 0.1(4) . . . . ?
C43 C44 C45 C48 179.2(3) . . . . ?
C52 O1 C49 C50 9.7(3) . . . . ?
Mg1 O1 C49 C50 -180.0(2) . . . . ?
O1 C49 C50 C51 6.6(4) . . . . ?
C49 C50 C51 C52 -19.7(4) . . . . ?
C49 O1 C52 C51 -21.6(3) . . . . ?
Mg1 O1 C52 C51 168.4(2) . . . . ?
C50 C51 C52 O1 25.2(4) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah241a
_database_code_depnum_ccdc_archive 'CCDC 1404263'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_vrf_PLAT113_ah241a              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group.       C2/c Check 
RESPONSE: The crystal is obviously an inversion twin.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 N2 P Sb'
_chemical_formula_sum            'C62 H60 N2 P Sb'
_chemical_formula_weight         985.84

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'
Sb Sb -0.5866 1.5461 '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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.1642(6)
_cell_length_b                   11.4249(4)
_cell_length_c                   23.9813(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.487(2)
_cell_angle_gamma                90
_cell_volume                     4908.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      32.07

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48308
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         32.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16881
_reflns_number_gt                14533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.996
_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    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups).
 
 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)+(0.0358P)²+5.2157P] 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   0.332(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16881
_refine_ls_number_parameters     573
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Sb1A Sb 0.10171(2) 0.30181(3) 0.32432(2) 0.0195(1) Uani 0.666(1) 1 d . . P A 1
P1A P 0.03960(7) 0.30008(13) 0.20926(7) 0.0170(2) Uani 0.666(1) 1 d . . P A 1
Sb1B Sb 0.02429(3) 0.30040(6) 0.18061(3) 0.0193(2) Uani 0.334(1) 1 d . . P A 2
P1B P 0.08629(16) 0.3016(3) 0.29515(16) 0.01952(10) Uani 0.334(1) 1 d . . P A 2
N1 N 0.12404(16) 0.3465(3) 0.24108(13) 0.0225(6) Uani 1 1 d . . . . .
N2 N 0.00319(16) 0.3458(3) 0.26657(13) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.1952(2) 0.3581(3) 0.22632(16) 0.0177(7) Uani 1 1 d . . . . .
C2 C 0.2089(2) 0.3396(3) 0.17024(14) 0.0207(6) Uani 1 1 d . . . . .
C3 C 0.2806(2) 0.3535(4) 0.15764(16) 0.0292(8) Uani 1 1 d . . . . .
H3 H 0.2887 0.3407 0.1200 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3397(2) 0.3851(4) 0.19815(19) 0.0335(9) Uani 1 1 d . . . . .
H4 H 0.3882 0.3939 0.1888 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3272(2) 0.4039(4) 0.25253(17) 0.0298(8) Uani 1 1 d . . . . .
H5 H 0.3680 0.4254 0.2808 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2561(2) 0.3921(3) 0.26736(14) 0.0225(7) Uani 1 1 d . . . . .
C7 C 0.14942(19) 0.3074(3) 0.12206(13) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.1441(2) 0.1931(4) 0.10163(15) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.0880(2) 0.1642(4) 0.05657(16) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.0840 0.0858 0.0431 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0379(2) 0.2475(4) 0.03103(16) 0.0331(9) Uani 1 1 d . . . . .
C11 C 0.0472(3) 0.3621(4) 0.04957(18) 0.0379(10) Uani 1 1 d . . . . .
H11 H 0.0151 0.4207 0.0308 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1019(3) 0.3950(4) 0.09489(16) 0.0312(9) Uani 1 1 d . . . . .
C13 C 0.1977(2) 0.0998(4) 0.12826(19) 0.0349(9) Uani 1 1 d . . . . .
H13A H 0.1778 0.0223 0.1164 0.052 Uiso 1 1 calc R U . . .
H13B H 0.2037 0.1059 0.1695 0.052 Uiso 1 1 calc R U . . .
H13C H 0.2462 0.1105 0.1161 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0263(3) 0.2123(5) -0.01345(19) 0.0477(12) Uani 1 1 d . . . . .
H14A H -0.0080 0.1634 -0.0418 0.071 Uiso 1 1 calc R U . . .
H14B H -0.0502 0.2825 -0.0317 0.071 Uiso 1 1 calc R U . . .
H14C H -0.0627 0.1680 0.0041 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1074(3) 0.5194(4) 0.1154(2) 0.0473(12) Uani 1 1 d . . . . .
H15A H 0.1592 0.5462 0.1187 0.071 Uiso 1 1 calc R U . . .
H15B H 0.0914 0.5240 0.1524 0.071 Uiso 1 1 calc R U . . .
H15C H 0.0752 0.5692 0.0884 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2494(2) 0.4250(4) 0.32599(15) 0.0263(7) Uani 1 1 d . . . . .
C17 C 0.2181(2) 0.5335(4) 0.33666(17) 0.0304(8) Uani 1 1 d . . . . .
C18 C 0.2199(3) 0.5686(5) 0.39271(19) 0.0411(11) Uani 1 1 d . . . . .
H18 H 0.1993 0.6424 0.4000 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2502(3) 0.4999(6) 0.43757(19) 0.0467(13) Uani 1 1 d . . . . .
C20 C 0.2792(2) 0.3916(5) 0.42659(18) 0.0427(11) Uani 1 1 d . . . . .
H20 H 0.2986 0.3418 0.4572 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2805(3) 0.3551(6) 0.3721(2) 0.0347(12) Uani 1 1 d . . . . .
C22 C 0.1845(3) 0.6126(4) 0.2883(2) 0.0443(11) Uani 1 1 d . . . . .
H22A H 0.2231 0.6346 0.2662 0.066 Uiso 1 1 calc R U . . .
H22B H 0.1644 0.6832 0.3035 0.066 Uiso 1 1 calc R U . . .
H22C H 0.1442 0.5710 0.2640 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2519(4) 0.5449(7) 0.4979(2) 0.071(2) Uani 1 1 d . . . . .
H23A H 0.3020 0.5743 0.5128 0.106 Uiso 1 1 calc R U . . .
H23B H 0.2394 0.4809 0.5219 0.106 Uiso 1 1 calc R U . . .
H23C H 0.2156 0.6083 0.4976 0.106 Uiso 1 1 calc R U . . .
C24 C 0.3158(3) 0.2380(4) 0.3621(2) 0.0422(11) Uani 1 1 d . . . . .
H24A H 0.2864 0.1996 0.3292 0.063 Uiso 1 1 calc R U . . .
H24B H 0.3169 0.1883 0.3955 0.063 Uiso 1 1 calc R U . . .
H24C H 0.3669 0.2506 0.3551 0.063 Uiso 1 1 calc R U . . .
C25 C -0.0696(2) 0.3560(4) 0.27911(17) 0.0177(8) Uani 1 1 d . . . . .
C26 C -0.0850(2) 0.3422(3) 0.33426(14) 0.0216(7) Uani 1 1 d . . . . .
C27 C -0.1570(2) 0.3580(4) 0.34575(16) 0.0280(8) Uani 1 1 d . . . . .
H27 H -0.1660 0.3477 0.3834 0.034 Uiso 1 1 calc R U . . .
C28 C -0.2161(2) 0.3883(4) 0.30366(18) 0.0341(9) Uani 1 1 d . . . . .
H28 H -0.2653 0.3971 0.3117 0.041 Uiso 1 1 calc R U . . .
C29 C -0.2008(2) 0.4050(4) 0.24986(17) 0.0302(8) Uani 1 1 d . . . . .
H29 H -0.2405 0.4259 0.2206 0.036 Uiso 1 1 calc R U . . .
C30 C -0.1295(2) 0.3926(3) 0.23674(15) 0.0226(7) Uani 1 1 d . . . . .
C31 C -0.0264(2) 0.3110(3) 0.38322(14) 0.0219(6) Uani 1 1 d . . . . .
C32 C 0.0191(3) 0.3978(4) 0.41288(18) 0.0329(10) Uani 1 1 d . . . . .
C33 C 0.0725(3) 0.3665(4) 0.45780(17) 0.0375(10) Uani 1 1 d . . . . .
H33 H 0.1029 0.4256 0.4777 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0833(2) 0.2503(4) 0.47509(15) 0.0304(8) Uani 1 1 d . . . . .
C35 C 0.0357(2) 0.1664(3) 0.44775(16) 0.0271(8) Uani 1 1 d . . . . .
H35 H 0.0409 0.0875 0.4603 0.033 Uiso 1 1 calc R U . . .
C36 C -0.0199(2) 0.1938(3) 0.40232(14) 0.0227(6) Uani 1 1 d . . . . .
C37 C 0.0098(3) 0.5240(4) 0.3937(2) 0.0467(12) Uani 1 1 d . . . . .
H37A H 0.0257 0.5325 0.3568 0.070 Uiso 1 1 calc R U . . .
H37B H 0.0405 0.5745 0.4213 0.070 Uiso 1 1 calc R U . . .
H37C H -0.0427 0.5467 0.3906 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1483(3) 0.2162(5) 0.5201(2) 0.0470(12) Uani 1 1 d . . . . .
H38A H 0.1495 0.1309 0.5245 0.070 Uiso 1 1 calc R U . . .
H38B H 0.1424 0.2527 0.5561 0.070 Uiso 1 1 calc R U . . .
H38C H 0.1950 0.2429 0.5089 0.070 Uiso 1 1 calc R U . . .
C39 C -0.0714(2) 0.1009(4) 0.3744(2) 0.0343(9) Uani 1 1 d . . . . .
H39A H -0.0720 0.1030 0.3335 0.051 Uiso 1 1 calc R U . . .
H39B H -0.1219 0.1151 0.3822 0.051 Uiso 1 1 calc R U . . .
H39C H -0.0541 0.0240 0.3892 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1219(2) 0.4258(4) 0.17742(15) 0.0263(7) Uani 1 1 d . . . . .
C41 C -0.1547(2) 0.3559(5) 0.13207(18) 0.0331(10) Uani 1 1 d . . . . .
C42 C -0.1549(3) 0.3990(6) 0.07710(18) 0.0455(12) Uani 1 1 d . . . . .
H42 H -0.1767 0.3524 0.0459 0.055 Uiso 1 1 calc R U . . .
C43 C -0.1252(3) 0.5044(6) 0.0667(2) 0.0485(14) Uani 1 1 d . . . . .
C44 C -0.0922(3) 0.5716(5) 0.1122(2) 0.0449(12) Uani 1 1 d . . . . .
H44 H -0.0707 0.6449 0.1053 0.054 Uiso 1 1 calc R U . . .
C45 C -0.0898(2) 0.5344(4) 0.16790(18) 0.0326(9) Uani 1 1 d . . . . .
C46 C -0.1923(3) 0.2419(5) 0.1413(2) 0.0484(12) Uani 1 1 d . . . . .
H46A H -0.2430 0.2572 0.1485 0.073 Uiso 1 1 calc R U . . .
H46B H -0.1637 0.2014 0.1739 0.073 Uiso 1 1 calc R U . . .
H46C H -0.1947 0.1928 0.1076 0.073 Uiso 1 1 calc R U . . .
C47 C -0.1307(4) 0.5502(8) 0.0063(2) 0.079(2) Uani 1 1 d . . . . .
H47A H -0.1476 0.4871 -0.0204 0.118 Uiso 1 1 calc R U . . .
H47B H -0.0816 0.5778 0.0002 0.118 Uiso 1 1 calc R U . . .
H47C H -0.1665 0.6150 0.0004 0.118 Uiso 1 1 calc R U . . .
C48 C -0.0555(3) 0.6104(4) 0.2157(2) 0.0409(10) Uani 1 1 d . . . . .
H48A H -0.0393 0.6842 0.2008 0.061 Uiso 1 1 calc R U . . .
H48B H -0.0123 0.5704 0.2374 0.061 Uiso 1 1 calc R U . . .
H48C H -0.0923 0.6265 0.2404 0.061 Uiso 1 1 calc R U . . .
C49A C 0.0811(4) 0.1239(6) 0.2870(3) 0.0230(10) Uani 0.666(1) 1 d D . P A 1
C50A C 0.0534(5) 0.1370(6) 0.2322(3) 0.0230(10) Uani 0.666(1) 1 d D . P A 1
C51A C 0.0923(4) 0.0222(4) 0.3234(2) 0.0378(8) Uani 0.666(1) 1 d DG . P A 1
C52A C 0.0444(3) -0.0729(5) 0.3126(2) 0.0383(8) Uani 0.666(1) 1 d DG . P A 1
H52A H 0.0074 -0.0739 0.2795 0.046 Uiso 0.666(1) 1 calc R U P A 1
C53A C 0.0505(3) -0.1666(4) 0.3500(2) 0.0362(9) Uani 0.666(1) 1 d DG . P A 1
H53A H 0.0178 -0.2316 0.3426 0.043 Uiso 0.666(1) 1 calc R U P A 1
C54A C 0.1046(3) -0.1651(3) 0.39833(18) 0.0378(8) Uani 0.666(1) 1 d DG . P A 1
H54A H 0.1088 -0.2291 0.4239 0.045 Uiso 0.666(1) 1 calc R U P A 1
C55A C 0.1525(2) -0.0700(4) 0.40917(16) 0.0383(8) Uani 0.666(1) 1 d DG . P A 1
H55A H 0.1895 -0.0690 0.4422 0.046 Uiso 0.666(1) 1 calc R U P A 1
C56A C 0.1464(3) 0.0237(4) 0.3717(2) 0.0362(9) Uani 0.666(1) 1 d DG . P A 1
H56A H 0.1791 0.0887 0.3791 0.043 Uiso 0.666(1) 1 calc R U P A 1
C57A C 0.0349(5) 0.0434(7) 0.1863(3) 0.0455(10) Uani 0.666(1) 1 d DG . P A 1
C58A C 0.0727(5) -0.0626(8) 0.1874(3) 0.0500(11) Uani 0.666(1) 1 d DG . P A 1
H58A H 0.1120 -0.0797 0.2175 0.060 Uiso 0.666(1) 1 calc R U P A 1
C59A C 0.0529(3) -0.1436(6) 0.1442(3) 0.0579(14) Uani 0.666(1) 1 d DG . P A 1
H59A H 0.0787 -0.2161 0.1450 0.069 Uiso 0.666(1) 1 calc R U P A 1
C60A C -0.0047(3) -0.1186(5) 0.10008(19) 0.046(1) Uani 0.666(1) 1 d DG . P A 1
H60A H -0.0183 -0.1740 0.0706 0.055 Uiso 0.666(1) 1 calc R U P A 1
C61A C -0.0425(3) -0.0126(5) 0.0990(2) 0.0500(11) Uani 0.666(1) 1 d DG . P A 1
H61A H -0.0819 0.0044 0.0689 0.060 Uiso 0.666(1) 1 calc R U P A 1
C62A C -0.0227(4) 0.0683(5) 0.1422(3) 0.0579(14) Uani 0.666(1) 1 d DG . P A 1
H62A H -0.0485 0.1408 0.1414 0.069 Uiso 0.666(1) 1 calc R U P A 1
C49B C 0.0449(12) 0.1318(12) 0.2193(6) 0.0230(10) Uani 0.334(1) 1 d D . P A 2
C50B C 0.0730(10) 0.1377(11) 0.2745(6) 0.0230(10) Uani 0.334(1) 1 d D . P A 2
C51B C 0.0327(11) 0.0316(13) 0.1827(6) 0.0455(10) Uani 0.334(1) 1 d DG . P A 2
C52B C 0.0826(10) -0.0609(16) 0.1944(6) 0.0500(11) Uani 0.334(1) 1 d DG . P A 2
H52B H 0.1193 -0.0594 0.2276 0.060 Uiso 0.334(1) 1 calc R U P A 2
C53B C 0.0789(7) -0.1554(12) 0.1576(6) 0.0579(14) Uani 0.334(1) 1 d DG . P A 2
H53B H 0.1130 -0.2186 0.1656 0.069 Uiso 0.334(1) 1 calc R U P A 2
C54B C 0.0253(6) -0.1576(9) 0.1090(4) 0.0455(10) Uani 0.334(1) 1 d DG . P A 2
H54B H 0.0228 -0.2222 0.0839 0.055 Uiso 0.334(1) 1 calc R U P A 2
C55B C -0.0246(6) -0.0651(10) 0.0973(4) 0.0500(11) Uani 0.334(1) 1 d DG . P A 2
H55B H -0.0612 -0.0666 0.0641 0.060 Uiso 0.334(1) 1 calc R U P A 2
C56B C -0.0209(8) 0.0294(10) 0.1341(5) 0.0579(14) Uani 0.334(1) 1 d DG . P A 2
H56B H -0.0550 0.0926 0.1261 0.069 Uiso 0.334(1) 1 calc R U P A 2
C57B C 0.0918(8) 0.0397(10) 0.3193(4) 0.0378(8) Uani 0.334(1) 1 d DG . P A 2
C58B C 0.0554(7) -0.0672(11) 0.3197(4) 0.0383(8) Uani 0.334(1) 1 d DG . P A 2
H58B H 0.0162 -0.0868 0.2898 0.046 Uiso 0.334(1) 1 calc R U P A 2
C59B C 0.0763(6) -0.1455(7) 0.3638(4) 0.0362(9) Uani 0.334(1) 1 d DG . P A 2
H59B H 0.0514 -0.2186 0.3641 0.043 Uiso 0.334(1) 1 calc R U P A 2
C60B C 0.1336(5) -0.1169(7) 0.4076(3) 0.0378(8) Uani 0.334(1) 1 d DG . P A 2
H60B H 0.1478 -0.1704 0.4378 0.045 Uiso 0.334(1) 1 calc R U P A 2
C61B C 0.1700(5) -0.0099(8) 0.4072(3) 0.0383(8) Uani 0.334(1) 1 d DG . P A 2
H61B H 0.2091 0.0096 0.4372 0.046 Uiso 0.334(1) 1 calc R U P A 2
C62B C 0.1491(6) 0.0683(7) 0.3631(4) 0.0362(9) Uani 0.334(1) 1 d DG . P A 2
H62B H 0.1740 0.1414 0.3628 0.043 Uiso 0.334(1) 1 calc R U P A 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
Sb1A N2 2.135(3) . ?
Sb1A N1 2.163(3) . ?
Sb1A C49A 2.228(8) . ?
Sb1A P1A 2.8038(19) . ?
P1A N1 1.682(3) . ?
P1A N2 1.703(3) . ?
P1A C50A 1.947(8) . ?
Sb1B C49B 2.144(16) . ?
Sb1B N1 2.190(3) . ?
Sb1B N2 2.220(3) . ?
Sb1B P1B 2.792(4) . ?
P1B N2 1.632(4) . ?
P1B N1 1.646(5) . ?
P1B C50B 1.942(15) . ?
N1 C1 1.402(5) . ?
N2 C25 1.409(5) . ?
C1 C6 1.408(5) . ?
C1 C2 1.424(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.493(5) . ?
C3 C4 1.372(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C16 1.480(5) . ?
C7 C8 1.393(5) . ?
C7 C12 1.409(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.511(5) . ?
C9 C10 1.387(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(6) . ?
C10 C14 1.500(6) . ?
C11 C12 1.399(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.501(6) . ?
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 1.404(7) . ?
C16 C17 1.405(6) . ?
C17 C18 1.398(6) . ?
C17 C22 1.516(6) . ?
C18 C19 1.372(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(8) . ?
C19 C23 1.530(7) . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C24 1.520(8) . ?
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 1.405(5) . ?
C25 C30 1.424(5) . ?
C26 C27 1.391(5) . ?
C26 C31 1.492(5) . ?
C27 C28 1.392(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 C40 1.501(5) . ?
C31 C32 1.406(5) . ?
C31 C36 1.414(5) . ?
C32 C33 1.373(6) . ?
C32 C37 1.514(6) . ?
C33 C34 1.395(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 C38 1.513(6) . ?
C35 C36 1.393(5) . ?
C35 H35 0.9500 . ?
C36 C39 1.498(5) . ?
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 1.401(6) . ?
C40 C45 1.405(6) . ?
C41 C42 1.407(7) . ?
C41 C46 1.504(7) . ?
C42 C43 1.360(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(8) . ?
C43 C47 1.526(7) . ?
C44 C45 1.396(6) . ?
C44 H44 0.9500 . ?
C45 C48 1.491(7) . ?
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 . ?
C49A C50A 1.337(6) . ?
C49A C51A 1.447(6) . ?
C50A C57A 1.532(6) . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C49B C50B 1.340(9) . ?
C49B C51B 1.438(10) . ?
C50B C57B 1.550(10) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B C62B 1.3900 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B H62B 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
N2 Sb1A N1 67.06(10) . . ?
N2 Sb1A C49A 83.51(18) . . ?
N1 Sb1A C49A 83.66(18) . . ?
N2 Sb1A P1A 37.33(8) . . ?
N1 Sb1A P1A 36.82(8) . . ?
C49A Sb1A P1A 65.46(14) . . ?
N1 P1A N2 89.05(16) . . ?
N1 P1A C50A 96.2(3) . . ?
N2 P1A C50A 96.6(3) . . ?
N1 P1A Sb1A 50.40(12) . . ?
N2 P1A Sb1A 49.48(11) . . ?
C50A P1A Sb1A 73.54(18) . . ?
C49B Sb1B N1 82.1(4) . . ?
C49B Sb1B N2 81.5(4) . . ?
N1 Sb1B N2 65.13(10) . . ?
C49B Sb1B P1B 64.2(3) . . ?
N1 Sb1B P1B 36.09(10) . . ?
N2 Sb1B P1B 35.75(10) . . ?
N2 P1B N1 92.8(2) . . ?
N2 P1B C50B 97.1(5) . . ?
N1 P1B C50B 98.7(5) . . ?
N2 P1B Sb1B 52.63(15) . . ?
N1 P1B Sb1B 51.62(15) . . ?
C50B P1B Sb1B 74.4(4) . . ?
C1 N1 P1B 138.6(3) . . ?
C1 N1 P1A 136.5(3) . . ?
C1 N1 Sb1A 125.2(2) . . ?
P1A N1 Sb1A 92.78(14) . . ?
C1 N1 Sb1B 123.5(2) . . ?
P1B N1 Sb1B 92.29(18) . . ?
C25 N2 P1B 140.5(3) . . ?
C25 N2 P1A 134.5(3) . . ?
C25 N2 Sb1A 126.7(2) . . ?
P1A N2 Sb1A 93.20(14) . . ?
C25 N2 Sb1B 122.0(2) . . ?
P1B N2 Sb1B 91.62(18) . . ?
N1 C1 C6 120.0(3) . . ?
N1 C1 C2 122.5(3) . . ?
C6 C1 C2 117.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 116.3(3) . . ?
C1 C2 C7 123.4(3) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C16 116.1(3) . . ?
C1 C6 C16 123.8(3) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 C2 120.2(3) . . ?
C12 C7 C2 119.5(3) . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 C13 120.7(3) . . ?
C9 C8 C13 119.8(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C14 121.4(4) . . ?
C9 C10 C14 120.4(4) . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.1(4) . . ?
C11 C12 C15 120.6(4) . . ?
C7 C12 C15 121.3(4) . . ?
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 118.8(4) . . ?
C21 C16 C6 121.2(4) . . ?
C17 C16 C6 119.8(4) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 C22 120.5(4) . . ?
C16 C17 C22 120.7(4) . . ?
C19 C18 C17 122.2(5) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 C23 119.5(6) . . ?
C20 C19 C23 122.0(5) . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 C24 119.3(5) . . ?
C16 C21 C24 120.2(4) . . ?
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 N2 122.1(4) . . ?
C26 C25 C30 117.2(4) . . ?
N2 C25 C30 120.4(4) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 C31 116.5(3) . . ?
C25 C26 C31 122.7(3) . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 117.5(4) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C28 C29 C30 122.6(3) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 C40 115.1(3) . . ?
C25 C30 C40 124.9(3) . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 C26 120.9(4) . . ?
C36 C31 C26 119.5(3) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 C37 121.0(4) . . ?
C31 C32 C37 119.4(4) . . ?
C32 C33 C34 121.9(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 C38 120.9(4) . . ?
C33 C34 C38 120.8(4) . . ?
C34 C35 C36 122.1(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.5(3) . . ?
C35 C36 C39 120.6(4) . . ?
C31 C36 C39 120.9(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 120.8(4) . . ?
C41 C40 C30 119.8(4) . . ?
C45 C40 C30 118.9(4) . . ?
C40 C41 C42 117.6(5) . . ?
C40 C41 C46 121.6(4) . . ?
C42 C41 C46 120.7(4) . . ?
C43 C42 C41 122.9(5) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C42 C43 C44 118.5(4) . . ?
C42 C43 C47 120.8(6) . . ?
C44 C43 C47 120.6(6) . . ?
C43 C44 C45 121.8(5) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 118.4(4) . . ?
C44 C45 C48 120.2(5) . . ?
C40 C45 C48 121.4(4) . . ?
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 . . ?
C50A C49A C51A 132.6(7) . . ?
C50A C49A Sb1A 107.7(4) . . ?
C51A C49A Sb1A 119.5(5) . . ?
C49A C50A C57A 129.1(7) . . ?
C49A C50A P1A 113.3(4) . . ?
C57A C50A P1A 117.6(5) . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C49A 119.6(5) . . ?
C56A C51A C49A 120.2(5) . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C58A C57A C62A 120.0 . . ?
C58A C57A C50A 123.1(6) . . ?
C62A C57A C50A 116.9(6) . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C50B C49B C51B 129.7(14) . . ?
C50B C49B Sb1B 113.2(8) . . ?
C51B C49B Sb1B 116.9(11) . . ?
C49B C50B C57B 130.8(13) . . ?
C49B C50B P1B 108.1(7) . . ?
C57B C50B P1B 121.1(10) . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C49B 116.8(11) . . ?
C56B C51B C49B 122.8(11) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
C58B C57B C62B 120.0 . . ?
C58B C57B C50B 126.0(9) . . ?
C62B C57B C50B 114.0(9) . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59B C60B C61B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C60B C61B C62B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C61B C62B C57B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C57B C62B H62B 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
N2 P1B N1 C1 172.8(4) . . . . ?
C50B P1B N1 C1 -89.6(7) . . . . ?
Sb1B P1B N1 C1 -151.8(5) . . . . ?
N2 P1B N1 P1A -35.67(14) . . . . ?
C50B P1B N1 P1A 62.0(5) . . . . ?
Sb1B P1B N1 P1A -0.17(7) . . . . ?
N2 P1B N1 Sb1A 144.3(5) . . . . ?
C50B P1B N1 Sb1A -118.0(7) . . . . ?
Sb1B P1B N1 Sb1A 179.8(4) . . . . ?
N2 P1B N1 Sb1B -35.49(17) . . . . ?
C50B P1B N1 Sb1B 62.1(5) . . . . ?
N2 P1A N1 C1 -173.3(4) . . . . ?
C50A P1A N1 C1 90.2(4) . . . . ?
Sb1A P1A N1 C1 152.8(4) . . . . ?
N2 P1A N1 P1B 33.93(14) . . . . ?
C50A P1A N1 P1B -62.6(3) . . . . ?
Sb1A P1A N1 P1B 0.00(12) . . . . ?
N2 P1A N1 Sb1A 33.93(12) . . . . ?
C50A P1A N1 Sb1A -62.6(3) . . . . ?
N2 P1A N1 Sb1B -145.4(3) . . . . ?
C50A P1A N1 Sb1B 118.1(4) . . . . ?
Sb1A P1A N1 Sb1B -179.3(2) . . . . ?
N1 P1B N2 C25 -174.9(5) . . . . ?
C50B P1B N2 C25 86.0(7) . . . . ?
Sb1B P1B N2 C25 150.2(5) . . . . ?
N1 P1B N2 P1A 35.21(14) . . . . ?
C50B P1B N2 P1A -63.9(5) . . . . ?
Sb1B P1B N2 P1A 0.27(7) . . . . ?
N1 P1B N2 Sb1A -145.4(5) . . . . ?
C50B P1B N2 Sb1A 115.5(6) . . . . ?
Sb1B P1B N2 Sb1A 179.6(4) . . . . ?
N1 P1B N2 Sb1B 34.94(17) . . . . ?
C50B P1B N2 Sb1B -64.2(5) . . . . ?
N1 P1A N2 C25 172.2(4) . . . . ?
C50A P1A N2 C25 -91.6(4) . . . . ?
Sb1A P1A N2 C25 -153.3(4) . . . . ?
N1 P1A N2 P1B -34.29(14) . . . . ?
C50A P1A N2 P1B 61.9(3) . . . . ?
Sb1A P1A N2 P1B 0.17(12) . . . . ?
N1 P1A N2 Sb1A -34.46(12) . . . . ?
C50A P1A N2 Sb1A 61.7(3) . . . . ?
N1 P1A N2 Sb1B 144.6(3) . . . . ?
C50A P1A N2 Sb1B -119.2(4) . . . . ?
Sb1A P1A N2 Sb1B 179.0(2) . . . . ?
P1B N1 C1 C6 -36.8(6) . . . . ?
P1A N1 C1 C6 -174.2(3) . . . . ?
Sb1A N1 C1 C6 -28.2(5) . . . . ?
Sb1B N1 C1 C6 177.8(3) . . . . ?
P1B N1 C1 C2 144.8(4) . . . . ?
P1A N1 C1 C2 7.4(6) . . . . ?
Sb1A N1 C1 C2 153.4(3) . . . . ?
Sb1B N1 C1 C2 -0.6(5) . . . . ?
N1 C1 C2 C3 179.3(4) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
N1 C1 C2 C7 0.5(6) . . . . ?
C6 C1 C2 C7 -177.9(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C7 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C16 -174.7(4) . . . . ?
N1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
N1 C1 C6 C16 -4.3(6) . . . . ?
C2 C1 C6 C16 174.2(4) . . . . ?
C3 C2 C7 C8 76.5(4) . . . . ?
C1 C2 C7 C8 -104.6(4) . . . . ?
C3 C2 C7 C12 -99.1(4) . . . . ?
C1 C2 C7 C12 79.8(5) . . . . ?
C12 C7 C8 C9 -4.6(5) . . . . ?
C2 C7 C8 C9 179.8(3) . . . . ?
C12 C7 C8 C13 176.4(4) . . . . ?
C2 C7 C8 C13 0.8(5) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C13 C8 C9 C10 -179.9(4) . . . . ?
C8 C9 C10 C11 3.1(6) . . . . ?
C8 C9 C10 C14 -174.1(4) . . . . ?
C9 C10 C11 C12 -3.9(7) . . . . ?
C14 C10 C11 C12 173.3(4) . . . . ?
C10 C11 C12 C7 0.5(7) . . . . ?
C10 C11 C12 C15 -176.9(5) . . . . ?
C8 C7 C12 C11 3.8(6) . . . . ?
C2 C7 C12 C11 179.4(4) . . . . ?
C8 C7 C12 C15 -178.8(4) . . . . ?
C2 C7 C12 C15 -3.2(6) . . . . ?
C5 C6 C16 C21 -71.7(5) . . . . ?
C1 C6 C16 C21 112.6(5) . . . . ?
C5 C6 C16 C17 101.9(4) . . . . ?
C1 C6 C16 C17 -73.9(5) . . . . ?
C21 C16 C17 C18 0.7(6) . . . . ?
C6 C16 C17 C18 -173.0(4) . . . . ?
C21 C16 C17 C22 179.5(4) . . . . ?
C6 C16 C17 C22 5.8(6) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C22 C17 C18 C19 -179.6(4) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C17 C18 C19 C23 178.5(5) . . . . ?
C18 C19 C20 C21 2.5(7) . . . . ?
C23 C19 C20 C21 -176.7(5) . . . . ?
C19 C20 C21 C16 -2.7(7) . . . . ?
C19 C20 C21 C24 177.5(4) . . . . ?
C17 C16 C21 C20 1.0(7) . . . . ?
C6 C16 C21 C20 174.6(4) . . . . ?
C17 C16 C21 C24 -179.1(4) . . . . ?
C6 C16 C21 C24 -5.5(6) . . . . ?
P1B N2 C25 C26 12.2(7) . . . . ?
P1A N2 C25 C26 148.8(3) . . . . ?
Sb1A N2 C25 C26 2.8(6) . . . . ?
Sb1B N2 C25 C26 156.4(3) . . . . ?
P1B N2 C25 C30 -174.2(4) . . . . ?
P1A N2 C25 C30 -37.6(6) . . . . ?
Sb1A N2 C25 C30 176.4(3) . . . . ?
Sb1B N2 C25 C30 -30.0(5) . . . . ?
N2 C25 C26 C27 177.1(4) . . . . ?
C30 C25 C26 C27 3.3(6) . . . . ?
N2 C25 C26 C31 -2.6(6) . . . . ?
C30 C25 C26 C31 -176.4(3) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C31 C26 C27 C28 179.4(4) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C28 C29 C30 C25 3.0(6) . . . . ?
C28 C29 C30 C40 -174.2(4) . . . . ?
C26 C25 C30 C29 -4.6(6) . . . . ?
N2 C25 C30 C29 -178.5(4) . . . . ?
C26 C25 C30 C40 172.3(4) . . . . ?
N2 C25 C30 C40 -1.6(6) . . . . ?
C27 C26 C31 C32 -95.4(5) . . . . ?
C25 C26 C31 C32 84.3(5) . . . . ?
C27 C26 C31 C36 80.4(4) . . . . ?
C25 C26 C31 C36 -99.9(4) . . . . ?
C36 C31 C32 C33 4.1(6) . . . . ?
C26 C31 C32 C33 179.9(4) . . . . ?
C36 C31 C32 C37 -177.6(4) . . . . ?
C26 C31 C32 C37 -1.8(6) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C37 C32 C33 C34 -178.2(5) . . . . ?
C32 C33 C34 C35 -3.7(7) . . . . ?
C32 C33 C34 C38 172.7(5) . . . . ?
C33 C34 C35 C36 3.0(6) . . . . ?
C38 C34 C35 C36 -173.4(4) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C34 C35 C36 C39 -178.9(4) . . . . ?
C32 C31 C36 C35 -4.7(5) . . . . ?
C26 C31 C36 C35 179.4(3) . . . . ?
C32 C31 C36 C39 175.3(4) . . . . ?
C26 C31 C36 C39 -0.5(5) . . . . ?
C29 C30 C40 C41 -69.9(5) . . . . ?
C25 C30 C40 C41 113.1(5) . . . . ?
C29 C30 C40 C45 102.3(4) . . . . ?
C25 C30 C40 C45 -74.7(5) . . . . ?
C45 C40 C41 C42 -0.6(6) . . . . ?
C30 C40 C41 C42 171.5(4) . . . . ?
C45 C40 C41 C46 -177.3(4) . . . . ?
C30 C40 C41 C46 -5.3(6) . . . . ?
C40 C41 C42 C43 -0.4(7) . . . . ?
C46 C41 C42 C43 176.4(5) . . . . ?
C41 C42 C43 C44 1.1(7) . . . . ?
C41 C42 C43 C47 -176.5(5) . . . . ?
C42 C43 C44 C45 -0.9(7) . . . . ?
C47 C43 C44 C45 176.7(5) . . . . ?
C43 C44 C45 C40 0.0(6) . . . . ?
C43 C44 C45 C48 -178.5(4) . . . . ?
C41 C40 C45 C44 0.8(6) . . . . ?
C30 C40 C45 C44 -171.3(4) . . . . ?
C41 C40 C45 C48 179.3(4) . . . . ?
C30 C40 C45 C48 7.2(6) . . . . ?
C51A C49A C50A C57A -10.9(16) . . . . ?
Sb1A C49A C50A C57A 175.1(8) . . . . ?
C51A C49A C50A P1A 171.9(7) . . . . ?
Sb1A C49A C50A P1A -2.1(7) . . . . ?
C50A C49A C51A C52A -30.4(11) . . . . ?
Sb1A C49A C51A C52A 143.0(4) . . . . ?
C50A C49A C51A C56A 155.3(8) . . . . ?
Sb1A C49A C51A C56A -31.4(8) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C49A C51A C52A C53A -174.3(7) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C49A C51A C56A C55A 174.3(7) . . . . ?
C49A C50A C57A C58A -29.7(13) . . . . ?
P1A C50A C57A C58A 147.5(4) . . . . ?
C49A C50A C57A C62A 150.4(8) . . . . ?
P1A C50A C57A C62A -32.5(9) . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C50A C57A C58A C59A -180.0(9) . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C50A C57A C62A C61A 180.0(8) . . . . ?
C51B C49B C50B C57B -9(3) . . . . ?
Sb1B C49B C50B C57B 176.2(15) . . . . ?
C51B C49B C50B P1B 172.5(19) . . . . ?
Sb1B C49B C50B P1B -2.1(15) . . . . ?
C50B C49B C51B C52B -32(3) . . . . ?
Sb1B C49B C51B C52B 142.1(9) . . . . ?
C50B C49B C51B C56B 154.3(16) . . . . ?
Sb1B C49B C51B C56B -31(2) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C49B C51B C52B C53B -173.5(18) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C49B C51B C56B C55B 173.1(19) . . . . ?
C49B C50B C57B C58B -31(2) . . . . ?
P1B C50B C57B C58B 147.2(8) . . . . ?
C49B C50B C57B C62B 151.5(16) . . . . ?
P1B C50B C57B C62B -30.4(17) . . . . ?
C62B C57B C58B C59B 0.0 . . . . ?
C50B C57B C58B C59B -177.4(15) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C57B 0.0 . . . . ?
C58B C57B C62B C61B 0.0 . . . . ?
C50B C57B C62B C61B 177.7(14) . . . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah209a
_database_code_depnum_ccdc_archive 'CCDC 1404264'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H100 N4 P2 Sb2'
_chemical_formula_sum            'C96 H100 N4 P2 Sb2'
_chemical_formula_weight         1615.23

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'
Sb Sb -0.5866 1.5461 '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           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'

_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'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   15.3403(5)
_cell_length_b                   15.7088(7)
_cell_length_c                   16.8844(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4068.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4828
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.71

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.752
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37272
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         31.498
_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 0.998
_reflns_number_total             6776
_reflns_number_gt                4081
_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    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 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)+(0.0385P)²+3.1647P] 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         6776
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_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
Sb1 Sb 0.2500 0.2500 0.67171(2) 0.02521(7) Uani 1 2 d S T P . .
P1 P 0.03110(6) 0.2500 0.7500 0.02265(17) Uani 1 2 d S T P . .
N1 N 0.09541(13) 0.24899(15) 0.67439(11) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.06156(16) 0.26241(16) 0.59634(14) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.07740(17) 0.20103(17) 0.53674(15) 0.0268(5) Uani 1 1 d . . . . .
C3 C 0.05557(19) 0.22040(19) 0.45875(16) 0.0325(6) Uani 1 1 d . . . . .
H3 H 0.0668 0.1797 0.4184 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0180(2) 0.2972(2) 0.43858(16) 0.0382(7) Uani 1 1 d . . . . .
H4 H 0.0058 0.3100 0.3847 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0015(2) 0.35498(19) 0.49716(16) 0.0358(6) Uani 1 1 d . . . . .
H5 H -0.0289 0.4072 0.4834 0.043 Uiso 1 1 calc R U . . .
C6 C 0.01817(17) 0.33838(18) 0.57658(15) 0.0283(5) Uani 1 1 d . . . . .
C7 C 0.10779(18) 0.11203(17) 0.55189(14) 0.0271(5) Uani 1 1 d . . . . .
C8 C 0.05136(19) 0.05600(18) 0.59188(15) 0.0308(6) Uani 1 1 d . . . . .
C9 C 0.0762(2) -0.02901(19) 0.60081(17) 0.0377(7) Uani 1 1 d . . . . .
H9 H 0.0389 -0.0665 0.6292 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1531(2) -0.0605(2) 0.56981(19) 0.0419(7) Uani 1 1 d . . . . .
C11 C 0.2057(2) -0.0056(2) 0.52695(18) 0.0385(7) Uani 1 1 d . . . . .
H11 H 0.2575 -0.0271 0.5034 0.046 Uiso 1 1 calc R U . . .
C12 C 0.18497(19) 0.07999(18) 0.51735(16) 0.0317(6) Uani 1 1 d . . . . .
C13 C -0.03692(19) 0.08248(19) 0.62071(17) 0.0358(7) Uani 1 1 d . . . . .
H13A H -0.0583 0.1300 0.5885 0.054 Uiso 1 1 calc R U . . .
H13B H -0.0329 0.1004 0.6762 0.054 Uiso 1 1 calc R U . . .
H13C H -0.0773 0.0344 0.6163 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1788(3) -0.1528(2) 0.5809(3) 0.0629(11) Uani 1 1 d . . . . .
H14A H 0.1712 -0.1835 0.5308 0.094 Uiso 1 1 calc R U . . .
H14B H 0.1420 -0.1786 0.6217 0.094 Uiso 1 1 calc R U . . .
H14C H 0.2400 -0.1559 0.5973 0.094 Uiso 1 1 calc R U . . .
C15 C 0.2472(2) 0.13444(19) 0.47023(16) 0.0357(6) Uani 1 1 d . . . . .
H15A H 0.2902 0.0980 0.4439 0.054 Uiso 1 1 calc R U . . .
H15B H 0.2772 0.1741 0.5058 0.054 Uiso 1 1 calc R U . . .
H15C H 0.2146 0.1667 0.4303 0.054 Uiso 1 1 calc R U . . .
C16 C -0.01466(18) 0.40430(17) 0.63381(15) 0.0279(6) Uani 1 1 d . . . . .
C17 C -0.10557(18) 0.40824(19) 0.64753(17) 0.0331(6) Uani 1 1 d . . . . .
C18 C -0.1395(2) 0.4789(2) 0.68585(17) 0.0374(7) Uani 1 1 d . . . . .
H18 H -0.2007 0.4821 0.6940 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0876(2) 0.54486(19) 0.71270(16) 0.0349(6) Uani 1 1 d . . . . .
C20 C 0.0015(2) 0.53735(18) 0.70266(16) 0.0334(6) Uani 1 1 d . . . . .
H20 H 0.0384 0.5807 0.7230 0.040 Uiso 1 1 calc R U . . .
C21 C 0.03887(18) 0.46820(18) 0.66373(16) 0.0310(6) Uani 1 1 d . . . . .
C22 C -0.1650(2) 0.3373(2) 0.6220(2) 0.0481(8) Uani 1 1 d . . . . .
H22A H -0.1636 0.3323 0.5641 0.072 Uiso 1 1 calc R U . . .
H22B H -0.2246 0.3497 0.6393 0.072 Uiso 1 1 calc R U . . .
H22C H -0.1454 0.2837 0.6458 0.072 Uiso 1 1 calc R U . . .
C23 C -0.1264(2) 0.6227(2) 0.7517(2) 0.0492(8) Uani 1 1 d . . . . .
H23A H -0.1643 0.6523 0.7139 0.074 Uiso 1 1 calc R U . . .
H23B H -0.0795 0.6610 0.7686 0.074 Uiso 1 1 calc R U . . .
H23C H -0.1607 0.6054 0.7980 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1362(2) 0.4648(2) 0.6562(2) 0.0485(8) Uani 1 1 d . . . . .
H24A H 0.1519 0.4338 0.6079 0.073 Uiso 1 1 calc R U . . .
H24B H 0.1608 0.4355 0.7023 0.073 Uiso 1 1 calc R U . . .
H24C H 0.1595 0.5228 0.6535 0.073 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
Sb1 N1 2.372(2) 2 ?
Sb1 N1 2.372(2) . ?
Sb1 Sb1 2.6438(4) 3_556 ?
P1 N1 1.613(2) . ?
P1 N1 1.613(2) 4_556 ?
N1 C1 1.432(3) . ?
C1 C6 1.407(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.496(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.503(4) . ?
C7 C8 1.407(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.498(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 C14 1.513(5) . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.508(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 1.392(4) . ?
C16 C17 1.415(4) . ?
C17 C18 1.386(4) . ?
C17 C22 1.502(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 C23 1.512(4) . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.499(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 . ?

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
N1 Sb1 N1 177.81(9) 2 . ?
N1 Sb1 Sb1 88.91(4) 2 3_556 ?
N1 Sb1 Sb1 88.91(4) . 3_556 ?
N1 P1 N1 104.61(14) . 4_556 ?
C1 N1 P1 120.33(16) . . ?
C1 N1 Sb1 110.12(14) . . ?
P1 N1 Sb1 128.78(10) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 N1 121.0(2) . . ?
C2 C1 N1 119.5(2) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C7 116.2(2) . . ?
C1 C2 C7 124.7(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C16 114.5(2) . . ?
C1 C6 C16 126.2(2) . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 C2 118.4(2) . . ?
C12 C7 C2 121.6(2) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 118.5(3) . . ?
C7 C8 C13 122.6(3) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 C14 121.3(3) . . ?
C11 C10 C14 120.6(3) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 C15 117.7(3) . . ?
C7 C12 C15 123.1(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 119.4(3) . . ?
C21 C16 C6 122.2(2) . . ?
C17 C16 C6 117.7(2) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C22 120.0(3) . . ?
C16 C17 C22 121.2(3) . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C23 120.8(3) . . ?
C18 C19 C23 121.5(3) . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 119.4(3) . . ?
C16 C21 C24 122.1(3) . . ?
C20 C21 C24 118.5(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 . . ?

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
N1 P1 N1 C1 -169.4(2) 4_556 . . . ?
N1 P1 N1 Sb1 -0.51(7) 4_556 . . . ?
P1 N1 C1 C6 60.0(3) . . . . ?
Sb1 N1 C1 C6 -110.8(2) . . . . ?
P1 N1 C1 C2 -124.5(2) . . . . ?
Sb1 N1 C1 C2 64.6(3) . . . . ?
C6 C1 C2 C3 4.9(4) . . . . ?
N1 C1 C2 C3 -170.6(2) . . . . ?
C6 C1 C2 C7 -168.4(3) . . . . ?
N1 C1 C2 C7 16.1(4) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C7 C2 C3 C4 173.0(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C4 C5 C6 C16 -174.7(3) . . . . ?
C2 C1 C6 C5 -5.6(4) . . . . ?
N1 C1 C6 C5 169.8(2) . . . . ?
C2 C1 C6 C16 171.0(3) . . . . ?
N1 C1 C6 C16 -13.5(4) . . . . ?
C3 C2 C7 C8 -107.2(3) . . . . ?
C1 C2 C7 C8 66.3(3) . . . . ?
C3 C2 C7 C12 63.4(3) . . . . ?
C1 C2 C7 C12 -123.1(3) . . . . ?
C12 C7 C8 C9 4.2(4) . . . . ?
C2 C7 C8 C9 175.0(2) . . . . ?
C12 C7 C8 C13 -171.8(2) . . . . ?
C2 C7 C8 C13 -0.9(4) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C13 C8 C9 C10 174.2(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C8 C9 C10 C14 179.5(3) . . . . ?
C9 C10 C11 C12 2.7(5) . . . . ?
C14 C10 C11 C12 -178.4(3) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C10 C11 C12 C15 179.4(3) . . . . ?
C8 C7 C12 C11 -3.1(4) . . . . ?
C2 C7 C12 C11 -173.6(2) . . . . ?
C8 C7 C12 C15 177.1(2) . . . . ?
C2 C7 C12 C15 6.6(4) . . . . ?
C5 C6 C16 C21 -98.9(3) . . . . ?
C1 C6 C16 C21 84.3(4) . . . . ?
C5 C6 C16 C17 71.4(3) . . . . ?
C1 C6 C16 C17 -105.4(3) . . . . ?
C21 C16 C17 C18 4.4(4) . . . . ?
C6 C16 C17 C18 -166.2(2) . . . . ?
C21 C16 C17 C22 -175.1(3) . . . . ?
C6 C16 C17 C22 14.3(4) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C22 C17 C18 C19 178.1(3) . . . . ?
C17 C18 C19 C20 -2.2(4) . . . . ?
C17 C18 C19 C23 177.8(3) . . . . ?
C18 C19 C20 C21 3.0(4) . . . . ?
C23 C19 C20 C21 -177.0(3) . . . . ?
C17 C16 C21 C20 -3.7(4) . . . . ?
C6 C16 C21 C20 166.5(2) . . . . ?
C17 C16 C21 C24 175.7(3) . . . . ?
C6 C16 C21 C24 -14.2(4) . . . . ?
C19 C20 C21 C16 0.0(4) . . . . ?
C19 C20 C21 C24 -179.4(3) . . . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4

