# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_jb_ez16_sq
_database_code_depnum_ccdc_archive 'CCDC 1869014'
loop_
_audit_author_name
_audit_author_address
'Jonas Bresien'
;University of Rostock
Germany
;
_audit_update_record             
;
2018-09-21 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_vrf_CHEMW03_jb_ez16_sq          
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: PLATON/SQUEEZE was used to treat a heavily disordered 
fluorobenzene molecule in the unit cell. It was removed from the 
model, but included in the empirical formula. Additional PLATON/SQUEEZE 
details appear in _refine_special_details.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H59 N3 P2, 0.5 (C6 H5 F)'
_chemical_formula_sum            'C60 H61.50 F0.50 N3 P2'
_chemical_formula_weight         896.06

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.7104(4)
_cell_length_b                   13.0233(5)
_cell_length_c                   20.6386(8)
_cell_angle_alpha                87.872(2)
_cell_angle_beta                 83.020(2)
_cell_angle_gamma                65.815(2)
_cell_volume                     2606.38(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.25

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86492
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10222
_reflns_number_gt                7846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-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.
 
 The co-crystallized fluorobenzene molecule was found to be heavily disorderd
 and was excluded from the model using PLATON/SQUEEZE. 
 
 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.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+1.0443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10222
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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
P1 P 0.56815(4) 0.72321(4) 0.73743(2) 0.03317(12) Uani 1 1 d . . . . .
P2 P 0.86053(5) 0.57501(4) 0.70499(3) 0.04130(14) Uani 1 1 d . . . . .
N1 N 0.72834(14) 0.70721(12) 0.71631(7) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.60674(14) 0.58488(11) 0.74142(7) 0.0288(3) Uani 1 1 d . . . . .
N3 N 0.77591(16) 0.40068(12) 0.72890(8) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.76367(17) 0.80429(14) 0.71060(8) 0.0304(4) Uani 1 1 d . . . . .
C2 C 0.80501(18) 0.83539(15) 0.64859(9) 0.0352(4) Uani 1 1 d . . . . .
C3 C 0.8481(2) 0.92312(17) 0.64506(10) 0.0454(5) Uani 1 1 d . . . . .
H3 H 0.8782 0.9436 0.6045 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8473(2) 0.98020(17) 0.69992(11) 0.0509(5) Uani 1 1 d . . . . .
H4 H 0.8769 1.0382 0.6965 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8020(2) 0.95044(17) 0.75994(10) 0.0471(5) Uani 1 1 d . . . . .
H5 H 0.7996 0.9902 0.7969 0.057 Uiso 1 1 calc R U . . .
C6 C 0.75982(18) 0.86236(15) 0.76682(9) 0.0357(4) Uani 1 1 d . . . . .
C7 C 0.79325(19) 0.78641(16) 0.58635(9) 0.0371(4) Uani 1 1 d . . . . .
C8 C 0.6653(2) 0.83238(17) 0.56163(9) 0.0424(4) Uani 1 1 d . . . . .
C9 C 0.6547(2) 0.7911(2) 0.50211(10) 0.0517(5) Uani 1 1 d . . . . .
H9 H 0.5707 0.8222 0.4850 0.062 Uiso 1 1 calc R U . . .
C10 C 0.7640(3) 0.7058(2) 0.46760(10) 0.0562(6) Uani 1 1 d . . . . .
C11 C 0.8892(2) 0.6646(2) 0.49223(10) 0.0555(6) Uani 1 1 d . . . . .
H11 H 0.9642 0.6079 0.4691 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9073(2) 0.70446(18) 0.55014(10) 0.0453(5) Uani 1 1 d . . . . .
C13 C 0.5420(2) 0.9251(2) 0.59703(12) 0.0567(6) Uani 1 1 d . . . . .
H13A H 0.4751 0.9617 0.5673 0.085 Uiso 1 1 calc R U . . .
H13B H 0.5700 0.9789 0.6141 0.085 Uiso 1 1 calc R U . . .
H13C H 0.5021 0.8940 0.6323 0.085 Uiso 1 1 calc R U . . .
C14 C 0.7456(4) 0.6593(3) 0.40499(13) 0.0833(9) Uani 1 1 d . . . . .
H14A H 0.6761 0.7177 0.3835 0.125 Uiso 1 1 calc R U . . .
H14B H 0.7180 0.5985 0.4149 0.125 Uiso 1 1 calc R U . . .
H14C H 0.8311 0.6322 0.3769 0.125 Uiso 1 1 calc R U . . .
C15 C 1.0487(2) 0.6617(2) 0.57217(12) 0.0606(6) Uani 1 1 d . . . . .
H15A H 1.1110 0.5992 0.5450 0.091 Uiso 1 1 calc R U . . .
H15B H 1.0445 0.6380 0.6167 0.091 Uiso 1 1 calc R U . . .
H15C H 1.0808 0.7208 0.5689 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7096(2) 0.83942(16) 0.83443(9) 0.0402(4) Uani 1 1 d . . . . .
C17 C 0.8005(2) 0.76136(18) 0.87346(10) 0.0477(5) Uani 1 1 d . . . . .
C18 C 0.7534(3) 0.7505(2) 0.93818(11) 0.0617(6) Uani 1 1 d . . . . .
H18 H 0.8133 0.6974 0.9640 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6212(3) 0.8154(2) 0.96534(11) 0.0680(7) Uani 1 1 d . . . . .
C20 C 0.5340(3) 0.8923(2) 0.92636(12) 0.0664(7) Uani 1 1 d . . . . .
H20 H 0.4446 0.9368 0.9442 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5743(2) 0.90655(18) 0.86092(10) 0.0509(5) Uani 1 1 d . . . . .
C22 C 0.9489(3) 0.6934(2) 0.84807(12) 0.0647(6) Uani 1 1 d . . . . .
H22A H 0.9553 0.6745 0.8029 0.097 Uiso 1 1 calc R U . . .
H22B H 0.9844 0.6256 0.8727 0.097 Uiso 1 1 calc R U . . .
H22C H 1.0016 0.7366 0.8524 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5714(4) 0.8008(3) 1.03576(13) 0.1065(13) Uani 1 1 d . . . . .
H23A H 0.5120 0.8731 1.0548 0.160 Uiso 1 1 calc R U . . .
H23B H 0.6492 0.7663 1.0599 0.160 Uiso 1 1 calc R U . . .
H23C H 0.5216 0.7539 1.0371 0.160 Uiso 1 1 calc R U . . .
C24 C 0.4738(3) 0.9930(2) 0.82067(13) 0.0704(7) Uani 1 1 d . . . . .
H24A H 0.4998 1.0551 0.8126 0.106 Uiso 1 1 calc R U . . .
H24B H 0.3829 1.0195 0.8439 0.106 Uiso 1 1 calc R U . . .
H24C H 0.4748 0.9596 0.7798 0.106 Uiso 1 1 calc R U . . .
C25 C 0.49783(17) 0.54459(14) 0.75350(8) 0.0312(4) Uani 1 1 d . . . . .
C26 C 0.49695(18) 0.47268(15) 0.80588(9) 0.0353(4) Uani 1 1 d . . . . .
C27 C 0.3961(2) 0.43012(18) 0.81187(11) 0.0507(5) Uani 1 1 d . . . . .
H27 H 0.3948 0.3813 0.8457 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2984(2) 0.4584(2) 0.76902(12) 0.0627(7) Uani 1 1 d . . . . .
H28 H 0.2345 0.4265 0.7729 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2960(2) 0.5339(2) 0.72066(12) 0.0582(6) Uani 1 1 d . . . . .
H29 H 0.2275 0.5554 0.6930 0.070 Uiso 1 1 calc R U . . .
C30 C 0.39440(19) 0.57924(16) 0.71214(9) 0.0405(4) Uani 1 1 d . . . . .
C31 C 0.58867(19) 0.44435(15) 0.85871(9) 0.0367(4) Uani 1 1 d . . . . .
C32 C 0.5766(2) 0.52918(17) 0.90197(9) 0.0437(5) Uani 1 1 d . . . . .
C33 C 0.6557(3) 0.5003(2) 0.95395(10) 0.0570(6) Uani 1 1 d . . . . .
H33 H 0.6489 0.5570 0.9821 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7431(3) 0.3918(2) 0.96516(11) 0.0628(6) Uani 1 1 d . . . . .
C35 C 0.7495(2) 0.3087(2) 0.92370(12) 0.0595(6) Uani 1 1 d . . . . .
H35 H 0.8059 0.2342 0.9317 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6747(2) 0.33203(17) 0.87022(10) 0.0463(5) Uani 1 1 d . . . . .
C37 C 0.4788(3) 0.64944(19) 0.89601(11) 0.0596(6) Uani 1 1 d . . . . .
H37A H 0.5272 0.6907 0.8738 0.089 Uiso 1 1 calc R U . . .
H37B H 0.4402 0.6816 0.9388 0.089 Uiso 1 1 calc R U . . .
H37C H 0.4062 0.6532 0.8717 0.089 Uiso 1 1 calc R U . . .
C38 C 0.8323(4) 0.3642(3) 1.02034(15) 0.1011(11) Uani 1 1 d . . . . .
H38A H 0.8538 0.2880 1.0336 0.152 Uiso 1 1 calc R U . . .
H38B H 0.7835 0.4144 1.0566 0.152 Uiso 1 1 calc R U . . .
H38C H 0.9160 0.3728 1.0058 0.152 Uiso 1 1 calc R U . . .
C39 C 0.6924(3) 0.23638(18) 0.82613(12) 0.0612(6) Uani 1 1 d . . . . .
H39A H 0.6687 0.2648 0.7837 0.092 Uiso 1 1 calc R U . . .
H39B H 0.6331 0.2010 0.8441 0.092 Uiso 1 1 calc R U . . .
H39C H 0.7865 0.1823 0.8225 0.092 Uiso 1 1 calc R U . . .
C40 C 0.37280(19) 0.66606(17) 0.66007(10) 0.0417(4) Uani 1 1 d . . . . .
C41 C 0.4397(2) 0.63700(18) 0.59686(10) 0.0472(5) Uani 1 1 d . . . . .
C42 C 0.3961(3) 0.7150(2) 0.54739(11) 0.0549(6) Uani 1 1 d . . . . .
H42 H 0.4386 0.6951 0.5049 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2919(2) 0.8208(2) 0.55941(12) 0.0551(6) Uani 1 1 d . . . . .
C44 C 0.2316(2) 0.84945(19) 0.62284(12) 0.0541(6) Uani 1 1 d . . . . .
H44 H 0.1634 0.9214 0.6318 0.065 Uiso 1 1 calc R U . . .
C45 C 0.2693(2) 0.77424(18) 0.67380(11) 0.0477(5) Uani 1 1 d . . . . .
C46 C 0.5564(3) 0.5242(2) 0.58211(12) 0.0748(8) Uani 1 1 d . . . . .
H46A H 0.5899 0.5190 0.5365 0.112 Uiso 1 1 calc R U . . .
H46B H 0.5246 0.4660 0.5929 0.112 Uiso 1 1 calc R U . . .
H46C H 0.6295 0.5155 0.6075 0.112 Uiso 1 1 calc R U . . .
C47 C 0.2446(3) 0.9043(2) 0.50505(14) 0.0788(8) Uani 1 1 d . . . . .
H47A H 0.2951 0.8701 0.4642 0.118 Uiso 1 1 calc R U . . .
H47B H 0.2609 0.9696 0.5133 0.118 Uiso 1 1 calc R U . . .
H47C H 0.1480 0.9261 0.5032 0.118 Uiso 1 1 calc R U . . .
C48 C 0.1980(3) 0.8111(2) 0.74188(13) 0.0707(7) Uani 1 1 d . . . . .
H48A H 0.1631 0.8916 0.7457 0.106 Uiso 1 1 calc R U . . .
H48B H 0.2625 0.7770 0.7730 0.106 Uiso 1 1 calc R U . . .
H48C H 0.1230 0.7882 0.7503 0.106 Uiso 1 1 calc R U . . .
C49 C 0.74717(17) 0.50644(14) 0.72702(8) 0.0309(4) Uani 1 1 d . . . . .
C50 C 0.9150(2) 0.32183(15) 0.71921(11) 0.0459(5) Uani 1 1 d . . . . .
C51 C 1.0082(2) 0.30725(18) 0.76450(12) 0.0548(6) Uani 1 1 d . . . . .
C52 C 1.1385(3) 0.2184(2) 0.75416(16) 0.0802(9) Uani 1 1 d . . . . .
H52 H 1.2011 0.2072 0.7840 0.096 Uiso 1 1 calc R U . . .
C53 C 1.1763(3) 0.1472(3) 0.7010(2) 0.1024(12) Uani 1 1 d . . . . .
H53 H 1.2631 0.0882 0.6953 0.123 Uiso 1 1 calc R U . . .
C54 C 1.0858(4) 0.1636(2) 0.65651(17) 0.0872(10) Uani 1 1 d . . . . .
H54 H 1.1132 0.1168 0.6198 0.105 Uiso 1 1 calc R U . . .
C55 C 0.9536(3) 0.24879(18) 0.66470(12) 0.0599(6) Uani 1 1 d . . . . .
C56 C 0.9734(2) 0.3812(2) 0.82361(12) 0.0635(6) Uani 1 1 d . . . . .
H56A H 1.0055 0.4397 0.8143 0.095 Uiso 1 1 calc R U . . .
H56B H 1.0170 0.3372 0.8593 0.095 Uiso 1 1 calc R U . . .
H56C H 0.8753 0.4143 0.8351 0.095 Uiso 1 1 calc R U . . .
C57 C 0.8549(3) 0.2637(2) 0.61711(14) 0.0816(8) Uani 1 1 d . . . . .
H57A H 0.8322 0.3355 0.5967 0.122 Uiso 1 1 calc R U . . .
H57B H 0.7727 0.2601 0.6393 0.122 Uiso 1 1 calc R U . . .
H57C H 0.8958 0.2050 0.5844 0.122 Uiso 1 1 calc R U . . .


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

# MOLECULAR STRUCTURE

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6459(14) . ?
P1 N2 1.6763(14) . ?
P2 N1 1.7249(15) . ?
P2 C49 1.7896(17) . ?
N1 C1 1.458(2) . ?
N2 C49 1.431(2) . ?
N2 C25 1.456(2) . ?
N3 C49 1.283(2) . ?
N3 C50 1.415(2) . ?
C1 C6 1.396(2) . ?
C1 C2 1.403(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.496(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 C16 1.498(3) . ?
C7 C12 1.400(3) . ?
C7 C8 1.404(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.504(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(3) . ?
C10 C14 1.514(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C15 1.506(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.396(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.504(3) . ?
C18 C19 1.377(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(4) . ?
C19 C23 1.519(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9300 . ?
C21 C24 1.507(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.397(2) . ?
C25 C26 1.405(2) . ?
C26 C27 1.393(3) . ?
C26 C31 1.491(2) . ?
C27 C28 1.378(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9300 . ?
C30 C40 1.498(3) . ?
C31 C32 1.401(3) . ?
C31 C36 1.403(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.496(3) . ?
C33 C34 1.368(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(4) . ?
C34 C38 1.514(3) . ?
C35 C36 1.394(3) . ?
C35 H35 0.9300 . ?
C36 C39 1.505(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.395(3) . ?
C40 C45 1.403(3) . ?
C41 C42 1.394(3) . ?
C41 C46 1.499(3) . ?
C42 C43 1.380(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(3) . ?
C43 C47 1.515(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C48 1.509(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 C51 1.402(3) . ?
C50 C55 1.409(3) . ?
C51 C52 1.398(3) . ?
C51 C56 1.496(4) . ?
C52 C53 1.374(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.363(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.390(4) . ?
C54 H54 0.9300 . ?
C55 C57 1.480(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 94.76(7) . . ?
N1 P2 C49 92.64(7) . . ?
C1 N1 P1 120.82(11) . . ?
C1 N1 P2 118.02(11) . . ?
P1 N1 P2 121.06(8) . . ?
C49 N2 C25 120.05(13) . . ?
C49 N2 P1 119.22(11) . . ?
C25 N2 P1 120.49(11) . . ?
C49 N3 C50 119.85(16) . . ?
C6 C1 C2 121.26(15) . . ?
C6 C1 N1 119.60(14) . . ?
C2 C1 N1 119.12(15) . . ?
C3 C2 C1 117.84(17) . . ?
C3 C2 C7 118.56(16) . . ?
C1 C2 C7 123.37(15) . . ?
C4 C3 C2 121.79(18) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.21(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.75(19) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.09(17) . . ?
C5 C6 C16 116.94(16) . . ?
C1 C6 C16 124.94(15) . . ?
C12 C7 C8 119.92(18) . . ?
C12 C7 C2 122.09(16) . . ?
C8 C7 C2 117.76(17) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 C13 119.87(18) . . ?
C7 C8 C13 121.79(18) . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 C14 121.6(2) . . ?
C9 C10 C14 120.6(2) . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.89(19) . . ?
C11 C12 C15 119.9(2) . . ?
C7 C12 C15 121.16(19) . . ?
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 119.98(19) . . ?
C17 C16 C6 120.46(18) . . ?
C21 C16 C6 119.14(18) . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 C22 119.7(2) . . ?
C16 C17 C22 121.49(19) . . ?
C19 C18 C17 122.4(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 C23 120.6(3) . . ?
C18 C19 C23 121.4(3) . . ?
C19 C20 C21 122.6(2) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C16 118.4(2) . . ?
C20 C21 C24 120.1(2) . . ?
C16 C21 C24 121.6(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.91(15) . . ?
C30 C25 N2 118.60(15) . . ?
C26 C25 N2 120.49(14) . . ?
C27 C26 C25 117.72(17) . . ?
C27 C26 C31 116.70(16) . . ?
C25 C26 C31 125.42(15) . . ?
C28 C27 C26 121.81(19) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 119.49(19) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.27(19) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.55(17) . . ?
C29 C30 C40 114.94(17) . . ?
C25 C30 C40 126.45(16) . . ?
C32 C31 C36 119.61(18) . . ?
C32 C31 C26 119.37(17) . . ?
C36 C31 C26 120.58(17) . . ?
C33 C32 C31 118.9(2) . . ?
C33 C32 C37 118.3(2) . . ?
C31 C32 C37 122.77(18) . . ?
C34 C33 C32 122.5(2) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 117.9(2) . . ?
C33 C34 C38 121.1(3) . . ?
C35 C34 C38 121.1(3) . . ?
C34 C35 C36 122.5(2) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.6(2) . . ?
C35 C36 C39 118.8(2) . . ?
C31 C36 C39 122.62(19) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.18(18) . . ?
C41 C40 C30 121.11(18) . . ?
C45 C40 C30 118.12(19) . . ?
C42 C41 C40 118.7(2) . . ?
C42 C41 C46 120.4(2) . . ?
C40 C41 C46 120.91(19) . . ?
C43 C42 C41 122.1(2) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 118.2(2) . . ?
C42 C43 C47 121.5(2) . . ?
C44 C43 C47 120.3(2) . . ?
C43 C44 C45 122.1(2) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C40 118.7(2) . . ?
C44 C45 C48 119.2(2) . . ?
C40 C45 C48 122.12(19) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 N2 119.02(15) . . ?
N3 C49 P2 128.64(13) . . ?
N2 C49 P2 112.28(12) . . ?
C51 C50 C55 120.2(2) . . ?
C51 C50 N3 122.64(19) . . ?
C55 C50 N3 116.8(2) . . ?
C52 C51 C50 118.2(2) . . ?
C52 C51 C56 118.9(2) . . ?
C50 C51 C56 122.89(19) . . ?
C53 C52 C51 121.6(3) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 121.5(3) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C54 C55 C50 118.7(3) . . ?
C54 C55 C57 121.0(3) . . ?
C50 C55 C57 120.2(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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 -174.62(12) . . . . ?
N2 P1 N1 P2 1.52(10) . . . . ?
C49 P2 N1 C1 174.30(12) . . . . ?
C49 P2 N1 P1 -1.95(10) . . . . ?
N1 P1 N2 C49 -0.22(13) . . . . ?
N1 P1 N2 C25 -174.64(12) . . . . ?
P1 N1 C1 C6 71.04(18) . . . . ?
P2 N1 C1 C6 -105.22(16) . . . . ?
P1 N1 C1 C2 -110.87(16) . . . . ?
P2 N1 C1 C2 72.87(17) . . . . ?
C6 C1 C2 C3 2.8(3) . . . . ?
N1 C1 C2 C3 -175.27(16) . . . . ?
C6 C1 C2 C7 -171.57(17) . . . . ?
N1 C1 C2 C7 10.4(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C7 C2 C3 C4 172.95(19) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C16 -178.65(19) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
N1 C1 C6 C5 176.24(16) . . . . ?
C2 C1 C6 C16 176.34(17) . . . . ?
N1 C1 C6 C16 -5.6(3) . . . . ?
C3 C2 C7 C12 82.8(2) . . . . ?
C1 C2 C7 C12 -102.9(2) . . . . ?
C3 C2 C7 C8 -91.6(2) . . . . ?
C1 C2 C7 C8 82.7(2) . . . . ?
C12 C7 C8 C9 2.5(3) . . . . ?
C2 C7 C8 C9 177.06(16) . . . . ?
C12 C7 C8 C13 -176.54(18) . . . . ?
C2 C7 C8 C13 -2.0(3) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C13 C8 C9 C10 -179.7(2) . . . . ?
C8 C9 C10 C11 -3.0(3) . . . . ?
C8 C9 C10 C14 176.7(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C14 C10 C11 C12 -178.6(2) . . . . ?
C10 C11 C12 C7 2.6(3) . . . . ?
C10 C11 C12 C15 -175.8(2) . . . . ?
C8 C7 C12 C11 -4.4(3) . . . . ?
C2 C7 C12 C11 -178.68(17) . . . . ?
C8 C7 C12 C15 174.00(18) . . . . ?
C2 C7 C12 C15 -0.3(3) . . . . ?
C5 C6 C16 C17 -92.2(2) . . . . ?
C1 C6 C16 C17 89.6(2) . . . . ?
C5 C6 C16 C21 80.3(2) . . . . ?
C1 C6 C16 C21 -97.8(2) . . . . ?
C21 C16 C17 C18 1.2(3) . . . . ?
C6 C16 C17 C18 173.63(18) . . . . ?
C21 C16 C17 C22 -175.9(2) . . . . ?
C6 C16 C17 C22 -3.5(3) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C22 C17 C18 C19 175.9(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C23 179.1(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C23 C19 C20 C21 -178.3(2) . . . . ?
C19 C20 C21 C16 -0.2(3) . . . . ?
C19 C20 C21 C24 -179.7(2) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
C6 C16 C21 C20 -173.01(18) . . . . ?
C17 C16 C21 C24 179.0(2) . . . . ?
C6 C16 C21 C24 6.4(3) . . . . ?
C49 N2 C25 C30 -119.19(18) . . . . ?
P1 N2 C25 C30 55.2(2) . . . . ?
C49 N2 C25 C26 61.0(2) . . . . ?
P1 N2 C25 C26 -124.59(15) . . . . ?
C30 C25 C26 C27 5.1(3) . . . . ?
N2 C25 C26 C27 -175.16(17) . . . . ?
C30 C25 C26 C31 -170.20(18) . . . . ?
N2 C25 C26 C31 9.6(3) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C31 C26 C27 C28 174.5(2) . . . . ?
C26 C27 C28 C29 -2.7(4) . . . . ?
C27 C28 C29 C30 2.8(4) . . . . ?
C28 C29 C30 C25 1.0(4) . . . . ?
C28 C29 C30 C40 -176.3(2) . . . . ?
C26 C25 C30 C29 -5.0(3) . . . . ?
N2 C25 C30 C29 175.20(19) . . . . ?
C26 C25 C30 C40 171.91(19) . . . . ?
N2 C25 C30 C40 -7.9(3) . . . . ?
C27 C26 C31 C32 -110.1(2) . . . . ?
C25 C26 C31 C32 65.2(3) . . . . ?
C27 C26 C31 C36 62.2(2) . . . . ?
C25 C26 C31 C36 -122.5(2) . . . . ?
C36 C31 C32 C33 3.0(3) . . . . ?
C26 C31 C32 C33 175.44(18) . . . . ?
C36 C31 C32 C37 -175.09(19) . . . . ?
C26 C31 C32 C37 -2.6(3) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
C37 C32 C33 C34 176.9(2) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C32 C33 C34 C38 177.3(2) . . . . ?
C33 C34 C35 C36 2.4(4) . . . . ?
C38 C34 C35 C36 -176.2(2) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C34 C35 C36 C39 177.7(2) . . . . ?
C32 C31 C36 C35 -2.0(3) . . . . ?
C26 C31 C36 C35 -174.39(18) . . . . ?
C32 C31 C36 C39 179.67(19) . . . . ?
C26 C31 C36 C39 7.3(3) . . . . ?
C29 C30 C40 C41 -95.3(2) . . . . ?
C25 C30 C40 C41 87.7(3) . . . . ?
C29 C30 C40 C45 76.0(2) . . . . ?
C25 C30 C40 C45 -101.0(2) . . . . ?
C45 C40 C41 C42 -3.7(3) . . . . ?
C30 C40 C41 C42 167.38(18) . . . . ?
C45 C40 C41 C46 176.2(2) . . . . ?
C30 C40 C41 C46 -12.7(3) . . . . ?
C40 C41 C42 C43 1.9(3) . . . . ?
C46 C41 C42 C43 -178.0(2) . . . . ?
C41 C42 C43 C44 1.0(3) . . . . ?
C41 C42 C43 C47 -179.4(2) . . . . ?
C42 C43 C44 C45 -2.2(3) . . . . ?
C47 C43 C44 C45 178.2(2) . . . . ?
C43 C44 C45 C40 0.4(3) . . . . ?
C43 C44 C45 C48 -179.5(2) . . . . ?
C41 C40 C45 C44 2.6(3) . . . . ?
C30 C40 C45 C44 -168.77(17) . . . . ?
C41 C40 C45 C48 -177.5(2) . . . . ?
C30 C40 C45 C48 11.1(3) . . . . ?
C50 N3 C49 N2 -175.70(16) . . . . ?
C50 N3 C49 P2 7.1(3) . . . . ?
C25 N2 C49 N3 -4.2(2) . . . . ?
P1 N2 C49 N3 -178.66(13) . . . . ?
C25 N2 C49 P2 173.44(11) . . . . ?
P1 N2 C49 P2 -1.00(16) . . . . ?
N1 P2 C49 N3 178.98(17) . . . . ?
N1 P2 C49 N2 1.60(12) . . . . ?
C49 N3 C50 C51 68.9(2) . . . . ?
C49 N3 C50 C55 -117.7(2) . . . . ?
C55 C50 C51 C52 -0.6(3) . . . . ?
N3 C50 C51 C52 172.6(2) . . . . ?
C55 C50 C51 C56 -179.5(2) . . . . ?
N3 C50 C51 C56 -6.3(3) . . . . ?
C50 C51 C52 C53 0.7(4) . . . . ?
C56 C51 C52 C53 179.7(3) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C52 C53 C54 C55 -2.2(5) . . . . ?
C53 C54 C55 C50 2.2(4) . . . . ?
C53 C54 C55 C57 -178.2(3) . . . . ?
C51 C50 C55 C54 -0.8(3) . . . . ?
N3 C50 C55 C54 -174.4(2) . . . . ?
C51 C50 C55 C57 179.6(2) . . . . ?
N3 C50 C55 C57 6.0(3) . . . . ?

_refine_diff_density_max         0.224
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.039

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

# SHELX FILES

_shelxl_version_number           2013-4



# SQUEEZE RESULTS (Version = 181115)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 248 54 ' '
2 0.123 0.432 0.929 18 0 ' '
3 0.482 0.795 0.311 40 1 ' '
4 0.518 0.205 0.689 41 1 ' '
5 0.876 0.568 0.071 18 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 1 0 3.208
0 1 0 1.714
1 1 0 2.099
1 2 0 3.208
0 -2 1 3.558
0 -1 1 1.970
0 0 1 0.994
1 0 1 2.215
0 1 1 1.994
1 1 1 2.226
2 1 1 3.842
0 0 2 1.988
0 1 2 2.644
1 3 2 5.036
-2 -4 3 7.255
-1 -3 3 5.662
-2 -2 3 5.406
-2 -1 3 5.139
2 3 3 5.739
-1 -1 4 4.692
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL ez16_a.res in P-1
CELL   10.7104   13.0233   20.6386     87.87     83.02     65.82
SPGR P-1
# Solvent Accessible Volume =       362
# Electrons Found in S.A.V. =        56
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.094 0.031 0.003 !       2.68 eA-3
C102 0.047 0.027 0.051 !       2.56 eA-3

# The unit cell contains one molecule of fluorobenzene, which was treated
# as a diffuse contribution to the overall scattering without specific atom
# positions by PLATON/SQUEEZE.
;
####################################################################### 
# 
# 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_jb_ez16c
_database_code_depnum_ccdc_archive 'CCDC 1869015'
loop_
_audit_author_name
_audit_author_address
'Jonas Bresien'
;University of Rostock
Germany
;
_audit_update_record             
;
2018-09-21 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H59 N3 P2, 0.5 (C6 H5 F)'
_chemical_formula_sum            'C60 H61.50 F0.50 N3 P2'
_chemical_formula_weight         896.06

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# CRYSTAL DATA

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5944(6)
_cell_length_b                   12.9038(8)
_cell_length_c                   20.3409(13)
_cell_angle_alpha                85.380(2)
_cell_angle_beta                 82.564(2)
_cell_angle_gamma                66.245(2)
_cell_volume                     2522.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9359
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      29.99

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128125
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13422
_reflns_number_gt                9934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-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.
 
 The co-crystallized fluorobenzene molecule was found to be heavily disorderd
 across a crystallographic inversion centre.  The position of the major 
 component was fitted using DSR, and the corresponding restraints were kept 
 throughout the refinement. A second layer was added using the same restraints,
 and both parts were restrained to adopt similar structures using the SAME 
 command. Additionally, the fluorobenzene layers were restrained to adopt a 
 nearly mirror symmetric structure. The ADPs of all atoms within the PhF 
 residue were restrained using the ISOR command.
 
 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)+(0.0449P)²+1.3779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13422
_refine_ls_number_parameters     700
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.028
_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
P1 P 0.56153(4) 0.57315(3) 0.29600(2) 0.01596(9) Uani 1 1 d . . . . .
P2 P 0.70980(4) 0.72377(3) 0.26353(2) 0.01314(8) Uani 1 1 d . . . . .
N1 N 0.56361(12) 0.70672(10) 0.28478(6) 0.0121(2) Uani 1 1 d . . . . .
N2 N 0.80880(12) 0.58440(10) 0.25953(6) 0.0119(2) Uani 1 1 d . . . . .
N3 N 0.82179(13) 0.39857(10) 0.27249(6) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.43075(14) 0.80355(11) 0.29024(7) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.35723(14) 0.83417(12) 0.35308(7) 0.0136(3) Uani 1 1 d . . . . .
C3 C 0.22563(15) 0.92183(13) 0.35656(8) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.1734 0.9420 0.3986 0.021 Uiso 1 1 calc R U . . .
C4 C 0.16942(15) 0.98010(13) 0.30006(8) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.0794 1.0394 0.3033 0.023 Uiso 1 1 calc R U . . .
C5 C 0.24573(15) 0.95102(12) 0.23890(8) 0.0180(3) Uani 1 1 d . . . . .
H5 H 0.2080 0.9922 0.2003 0.022 Uiso 1 1 calc R U . . .
C6 C 0.37677(15) 0.86268(12) 0.23255(7) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.41923(15) 0.78496(12) 0.41638(7) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.50083(15) 0.83317(12) 0.44072(7) 0.0160(3) Uani 1 1 d . . . . .
C9 C 0.55389(16) 0.79270(13) 0.50114(8) 0.0185(3) Uani 1 1 d . . . . .
H9 H 0.6068 0.8267 0.5184 0.022 Uiso 1 1 calc R U . . .
C10 C 0.53169(16) 0.70383(14) 0.53701(8) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.44814(16) 0.65941(14) 0.51283(8) 0.0201(3) Uani 1 1 d . . . . .
H11 H 0.4312 0.5994 0.5371 0.024 Uiso 1 1 calc R U . . .
C12 C 0.38818(15) 0.70037(13) 0.45388(8) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.53115(17) 0.92792(14) 0.40343(8) 0.0211(3) Uani 1 1 d . . . . .
H13A H 0.6053 0.8966 0.3674 0.032 Uiso 1 1 calc R U . . .
H13B H 0.5604 0.9671 0.4338 0.032 Uiso 1 1 calc R U . . .
H13C H 0.4473 0.9816 0.3848 0.032 Uiso 1 1 calc R U . . .
C14 C 0.59884(19) 0.65752(16) 0.60011(9) 0.0282(4) Uani 1 1 d . . . . .
H14A H 0.6917 0.5988 0.5893 0.042 Uiso 1 1 calc R U . . .
H14B H 0.5423 0.6248 0.6293 0.042 Uiso 1 1 calc R U . . .
H14C H 0.6061 0.7189 0.6227 0.042 Uiso 1 1 calc R U . . .
C15 C 0.28905(17) 0.65526(14) 0.43240(8) 0.0216(3) Uani 1 1 d . . . . .
H15A H 0.3115 0.6392 0.3851 0.032 Uiso 1 1 calc R U . . .
H15B H 0.1938 0.7119 0.4403 0.032 Uiso 1 1 calc R U . . .
H15C H 0.2975 0.5855 0.4580 0.032 Uiso 1 1 calc R U . . .
C16 C 0.45166(15) 0.84030(12) 0.16395(7) 0.0147(3) Uani 1 1 d . . . . .
C17 C 0.43923(15) 0.76134(13) 0.12468(8) 0.0174(3) Uani 1 1 d . . . . .
C18 C 0.49977(17) 0.75059(14) 0.05906(8) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.4934 0.6959 0.0326 0.026 Uiso 1 1 calc R U . . .
C19 C 0.56919(17) 0.81763(14) 0.03131(8) 0.0232(3) Uani 1 1 d . . . . .
C20 C 0.57818(17) 0.89670(14) 0.07096(8) 0.0232(3) Uani 1 1 d . . . . .
H20 H 0.6245 0.9436 0.0525 0.028 Uiso 1 1 calc R U . . .
C21 C 0.52122(16) 0.90907(13) 0.13697(8) 0.0186(3) Uani 1 1 d . . . . .
C22 C 0.35565(18) 0.69289(14) 0.15018(8) 0.0228(3) Uani 1 1 d . . . . .
H22A H 0.2576 0.7377 0.1449 0.034 Uiso 1 1 calc R U . . .
H22B H 0.3666 0.6729 0.1972 0.034 Uiso 1 1 calc R U . . .
H22C H 0.3885 0.6236 0.1250 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6365(2) 0.80326(17) -0.03925(9) 0.0339(4) Uani 1 1 d . . . . .
H23A H 0.5895 0.7714 -0.0651 0.051 Uiso 1 1 calc R U . . .
H23B H 0.7345 0.7519 -0.0397 0.051 Uiso 1 1 calc R U . . .
H23C H 0.6294 0.8771 -0.0588 0.051 Uiso 1 1 calc R U . . .
C24 C 0.53362(19) 0.99646(14) 0.17769(9) 0.0255(4) Uani 1 1 d . . . . .
H24A H 0.5934 1.0301 0.1521 0.038 Uiso 1 1 calc R U . . .
H24B H 0.5741 0.9603 0.2185 0.038 Uiso 1 1 calc R U . . .
H24C H 0.4414 1.0558 0.1889 0.038 Uiso 1 1 calc R U . . .
C25 C 0.95848(14) 0.54410(12) 0.24750(7) 0.0131(3) Uani 1 1 d . . . . .
C26 C 1.03177(15) 0.47189(12) 0.19476(7) 0.0144(3) Uani 1 1 d . . . . .
C27 C 1.17664(15) 0.42858(13) 0.18848(8) 0.0187(3) Uani 1 1 d . . . . .
H27 H 1.2276 0.3784 0.1538 0.022 Uiso 1 1 calc R U . . .
C28 C 1.24788(16) 0.45706(14) 0.23167(8) 0.0227(3) Uani 1 1 d . . . . .
H28 H 1.3464 0.4242 0.2278 0.027 Uiso 1 1 calc R U . . .
C29 C 1.17409(16) 0.53360(14) 0.28036(8) 0.0201(3) Uani 1 1 d . . . . .
H29 H 1.2227 0.5563 0.3084 0.024 Uiso 1 1 calc R U . . .
C30 C 1.02908(15) 0.57841(12) 0.28924(7) 0.0154(3) Uani 1 1 d . . . . .
C31 C 0.96731(14) 0.44377(12) 0.14146(7) 0.0144(3) Uani 1 1 d . . . . .
C32 C 0.89384(15) 0.52933(13) 0.09709(7) 0.0168(3) Uani 1 1 d . . . . .
C33 C 0.84438(16) 0.50026(14) 0.04407(8) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.7935 0.5585 0.0145 0.026 Uiso 1 1 calc R U . . .
C34 C 0.86718(17) 0.38943(15) 0.03331(8) 0.0234(3) Uani 1 1 d . . . . .
C35 C 0.94347(17) 0.30530(14) 0.07678(8) 0.0222(3) Uani 1 1 d . . . . .
H35 H 0.9621 0.2285 0.0693 0.027 Uiso 1 1 calc R U . . .
C36 C 0.99335(15) 0.33001(13) 0.13087(8) 0.0177(3) Uani 1 1 d . . . . .
C37 C 0.86880(17) 0.65168(13) 0.10316(8) 0.0222(3) Uani 1 1 d . . . . .
H37A H 0.8769 0.6859 0.0589 0.033 Uiso 1 1 calc R U . . .
H37B H 0.9377 0.6566 0.1292 0.033 Uiso 1 1 calc R U . . .
H37C H 0.7755 0.6922 0.1254 0.033 Uiso 1 1 calc R U . . .
C38 C 0.8073(2) 0.36143(19) -0.02289(10) 0.0362(4) Uani 1 1 d . . . . .
H38A H 0.8022 0.4161 -0.0598 0.054 Uiso 1 1 calc R U . . .
H38B H 0.7141 0.3651 -0.0076 0.054 Uiso 1 1 calc R U . . .
H38C H 0.8668 0.2849 -0.0377 0.054 Uiso 1 1 calc R U . . .
C39 C 1.07075(17) 0.23419(13) 0.17694(8) 0.0225(3) Uani 1 1 d . . . . .
H39A H 1.0336 0.1755 0.1790 0.034 Uiso 1 1 calc R U . . .
H39B H 1.0596 0.2629 0.2214 0.034 Uiso 1 1 calc R U . . .
H39C H 1.1694 0.2018 0.1604 0.034 Uiso 1 1 calc R U . . .
C40 C 0.96268(15) 0.66445(13) 0.34182(7) 0.0158(3) Uani 1 1 d . . . . .
C41 C 0.92146(16) 0.63345(13) 0.40592(8) 0.0187(3) Uani 1 1 d . . . . .
C42 C 0.88517(16) 0.71085(14) 0.45629(8) 0.0207(3) Uani 1 1 d . . . . .
H42 H 0.8598 0.6895 0.5002 0.025 Uiso 1 1 calc R U . . .
C43 C 0.88522(15) 0.81842(14) 0.44394(8) 0.0205(3) Uani 1 1 d . . . . .
C44 C 0.92034(16) 0.84864(13) 0.37956(8) 0.0203(3) Uani 1 1 d . . . . .
H44 H 0.9176 0.9228 0.3703 0.024 Uiso 1 1 calc R U . . .
C45 C 0.95946(15) 0.77394(13) 0.32803(8) 0.0181(3) Uani 1 1 d . . . . .
C46 C 0.9149(2) 0.51931(15) 0.42044(9) 0.0295(4) Uani 1 1 d . . . . .
H46A H 0.8397 0.5157 0.3985 0.044 Uiso 1 1 calc R U . . .
H46B H 0.8975 0.5081 0.4684 0.044 Uiso 1 1 calc R U . . .
H46C H 1.0032 0.4598 0.4038 0.044 Uiso 1 1 calc R U . . .
C47 C 0.84661(18) 0.90131(15) 0.49888(9) 0.0284(4) Uani 1 1 d . . . . .
H47A H 0.9192 0.9302 0.4986 0.043 Uiso 1 1 calc R U . . .
H47B H 0.8372 0.8630 0.5417 0.043 Uiso 1 1 calc R U . . .
H47C H 0.7584 0.9645 0.4919 0.043 Uiso 1 1 calc R U . . .
C48 C 0.99790(19) 0.81178(15) 0.25914(9) 0.0269(4) Uani 1 1 d . . . . .
H48A H 0.9666 0.7779 0.2266 0.040 Uiso 1 1 calc R U . . .
H48B H 1.0988 0.7875 0.2513 0.040 Uiso 1 1 calc R U . . .
H48C H 0.9533 0.8945 0.2548 0.040 Uiso 1 1 calc R U . . .
C49 C 0.74493(14) 0.50524(12) 0.27396(7) 0.0125(3) Uani 1 1 d . . . . .
C50 C 0.75932(15) 0.31972(12) 0.28112(8) 0.0170(3) Uani 1 1 d . . . . .
C51 C 0.67954(16) 0.30781(13) 0.23418(8) 0.0204(3) Uani 1 1 d . . . . .
C52 C 0.6348(2) 0.21896(15) 0.24331(10) 0.0297(4) Uani 1 1 d . . . . .
H52 H 0.5826 0.2094 0.2114 0.036 Uiso 1 1 calc R U . . .
C53 C 0.6644(2) 0.14473(15) 0.29750(10) 0.0358(5) Uani 1 1 d . . . . .
H53 H 0.6325 0.0852 0.3029 0.043 Uiso 1 1 calc R U . . .
C54 C 0.7408(2) 0.15811(14) 0.34377(10) 0.0310(4) Uani 1 1 d . . . . .
H54 H 0.7595 0.1080 0.3815 0.037 Uiso 1 1 calc R U . . .
C55 C 0.79118(17) 0.24331(13) 0.33637(8) 0.0225(3) Uani 1 1 d . . . . .
C56 C 0.64218(17) 0.38628(14) 0.17439(8) 0.0224(3) Uani 1 1 d . . . . .
H56A H 0.7118 0.4186 0.1626 0.034 Uiso 1 1 calc R U . . .
H56B H 0.5509 0.4474 0.1845 0.034 Uiso 1 1 calc R U . . .
H56C H 0.6395 0.3439 0.1371 0.034 Uiso 1 1 calc R U . . .
C57 C 0.87768(19) 0.25476(15) 0.38574(9) 0.0295(4) Uani 1 1 d . . . . .
H57A H 0.9672 0.2499 0.3631 0.044 Uiso 1 1 calc R U . . .
H57B H 0.8929 0.1937 0.4196 0.044 Uiso 1 1 calc R U . . .
H57C H 0.8295 0.3281 0.4068 0.044 Uiso 1 1 calc R U . . .
F1_1 F 1.0567(9) 0.9483(7) 0.1077(4) 0.105(3) Uani 0.333(5) 1 d D U P A -1
C1_1 C 1.0390(12) 0.9708(8) 0.0431(5) 0.055(3) Uani 0.333(5) 1 d D U P A -1
C2_1 C 1.1388(11) 0.9635(11) -0.0074(6) 0.057(3) Uani 0.333(5) 1 d D U P A -1
H2_1 H 1.2319 0.9411 0.0019 0.068 Uiso 0.333(5) 1 calc R U P A -1
C3_1 C 1.1064(11) 0.9890(10) -0.0745(6) 0.064(3) Uani 0.333(5) 1 d D U P A -1
H3_1 H 1.1748 0.9806 -0.1112 0.077 Uiso 0.333(5) 1 calc R U P A -1
C4_1 C 0.9678(12) 1.0267(9) -0.0809(6) 0.050(2) Uani 0.333(5) 1 d D U P A -1
H4_1 H 0.9392 1.0498 -0.1240 0.060 Uiso 0.333(5) 1 calc R U P A -1
C5_1 C 0.8675(10) 1.0336(14) -0.0299(6) 0.046(3) Uani 0.333(5) 1 d D U P A -1
H5_1 H 0.7734 1.0601 -0.0386 0.055 Uiso 0.333(5) 1 calc R U P A -1
C6_1 C 0.9018(11) 1.0023(11) 0.0344(6) 0.060(3) Uani 0.333(5) 1 d D U P A -1
H6_1 H 0.8345 1.0026 0.0702 0.072 Uiso 0.333(5) 1 calc R U P A -1
F1_2 F 0.7644(15) 1.0762(14) 0.0604(8) 0.133(6) Uani 0.167(5) 1 d D U P A -2
C1_2 C 0.8832(19) 1.0371(14) 0.0194(10) 0.066(6) Uani 0.167(5) 1 d D U P A -2
C2_2 C 0.996(2) 0.988(2) 0.0546(10) 0.061(6) Uani 0.167(5) 1 d D U P A -2
H2_2 H 0.9832 0.9811 0.1016 0.073 Uiso 0.167(5) 1 calc R U P A -2
C3_2 C 1.127(2) 0.948(3) 0.0212(11) 0.052(6) Uani 0.167(5) 1 d D U P A -2
H3_2 H 1.2068 0.9167 0.0448 0.063 Uiso 0.167(5) 1 calc R U P A -2
C4_2 C 1.141(2) 0.9546(18) -0.0469(11) 0.052(4) Uani 0.167(5) 1 d D U P A -2
H4_2 H 1.2317 0.9278 -0.0697 0.062 Uiso 0.167(5) 1 calc R U P A -2
C5_2 C 1.031(3) 0.997(2) -0.0832(9) 0.064(5) Uani 0.167(5) 1 d D U P A -2
H5_2 H 1.0444 0.9994 -0.1303 0.077 Uiso 0.167(5) 1 calc R U P A -2
C6_2 C 0.897(2) 1.038(2) -0.0482(10) 0.056(5) Uani 0.167(5) 1 d D U P A -2
H6_2 H 0.8168 1.0666 -0.0716 0.067 Uiso 0.167(5) 1 calc R U P A -2


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

# MOLECULAR STRUCTURE

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.7289(12) . ?
P1 C49 1.7917(15) . ?
P2 N1 1.6492(12) . ?
P2 N2 1.6801(12) . ?
N1 C1 1.4560(17) . ?
N2 C49 1.4300(18) . ?
N2 C25 1.4494(18) . ?
N3 C49 1.2868(18) . ?
N3 C50 1.4099(19) . ?
C1 C6 1.402(2) . ?
C1 C2 1.404(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.498(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.501(2) . ?
C7 C12 1.404(2) . ?
C7 C8 1.405(2) . ?
C8 C9 1.392(2) . ?
C8 C13 1.509(2) . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 C14 1.510(2) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.512(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(2) . ?
C16 C21 1.406(2) . ?
C17 C18 1.396(2) . ?
C17 C22 1.507(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C23 1.508(2) . ?
C20 C21 1.393(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.508(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.403(2) . ?
C25 C26 1.409(2) . ?
C26 C27 1.398(2) . ?
C26 C31 1.493(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.496(2) . ?
C31 C32 1.403(2) . ?
C31 C36 1.410(2) . ?
C32 C33 1.396(2) . ?
C32 C37 1.505(2) . ?
C33 C34 1.382(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(2) . ?
C34 C38 1.509(2) . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.508(2) . ?
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 1.400(2) . ?
C40 C45 1.406(2) . ?
C41 C42 1.396(2) . ?
C41 C46 1.506(2) . ?
C42 C43 1.391(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(2) . ?
C43 C47 1.511(2) . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.507(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C51 1.410(2) . ?
C50 C55 1.414(2) . ?
C51 C52 1.398(2) . ?
C51 C56 1.505(2) . ?
C52 C53 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(2) . ?
C54 H54 0.9500 . ?
C55 C57 1.497(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F1_1 C1_1 1.343(10) . ?
C1_1 C2_1 1.355(10) . ?
C1_1 C6_1 1.374(10) . ?
C2_1 C3_1 1.430(10) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.370(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.365(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.388(10) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
F1_2 C1_2 1.349(13) . ?
C1_2 C6_2 1.362(13) . ?
C1_2 C2_2 1.369(13) . ?
C2_2 C3_2 1.379(13) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.374(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.354(13) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.420(13) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 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
N1 P1 C49 92.38(6) . . ?
N1 P2 N2 94.57(6) . . ?
C1 N1 P2 121.06(9) . . ?
C1 N1 P1 117.58(9) . . ?
P2 N1 P1 121.23(7) . . ?
C49 N2 C25 119.95(11) . . ?
C49 N2 P2 119.23(9) . . ?
C25 N2 P2 120.58(9) . . ?
C49 N3 C50 119.51(13) . . ?
C6 C1 C2 121.17(13) . . ?
C6 C1 N1 119.40(12) . . ?
C2 C1 N1 119.41(12) . . ?
C3 C2 C1 118.26(13) . . ?
C3 C2 C7 118.59(13) . . ?
C1 C2 C7 122.86(12) . . ?
C4 C3 C2 121.44(14) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.26(14) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.60(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.21(13) . . ?
C5 C6 C16 117.05(13) . . ?
C1 C6 C16 124.71(12) . . ?
C12 C7 C8 120.10(14) . . ?
C12 C7 C2 121.93(13) . . ?
C8 C7 C2 117.73(13) . . ?
C9 C8 C7 118.83(14) . . ?
C9 C8 C13 119.42(14) . . ?
C7 C8 C13 121.75(14) . . ?
C8 C9 C10 121.89(14) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 118.22(14) . . ?
C11 C10 C14 121.62(15) . . ?
C9 C10 C14 120.15(15) . . ?
C10 C11 C12 121.84(15) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.92(14) . . ?
C11 C12 C15 119.73(14) . . ?
C7 C12 C15 121.34(14) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.24(14) . . ?
C17 C16 C6 120.57(13) . . ?
C21 C16 C6 118.78(13) . . ?
C18 C17 C16 118.82(15) . . ?
C18 C17 C22 119.36(14) . . ?
C16 C17 C22 121.73(14) . . ?
C19 C18 C17 121.94(15) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 118.17(15) . . ?
C20 C19 C23 120.57(16) . . ?
C18 C19 C23 121.24(16) . . ?
C19 C20 C21 121.83(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.99(15) . . ?
C20 C21 C24 119.62(15) . . ?
C16 C21 C24 121.38(14) . . ?
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 120.58(13) . . ?
C30 C25 N2 118.83(12) . . ?
C26 C25 N2 120.59(12) . . ?
C27 C26 C25 118.20(13) . . ?
C27 C26 C31 116.44(13) . . ?
C25 C26 C31 125.21(13) . . ?
C28 C27 C26 121.63(14) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.25(14) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.32(14) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.79(14) . . ?
C29 C30 C40 115.52(13) . . ?
C25 C30 C40 125.63(13) . . ?
C32 C31 C36 119.73(14) . . ?
C32 C31 C26 119.73(13) . . ?
C36 C31 C26 120.13(13) . . ?
C33 C32 C31 119.12(14) . . ?
C33 C32 C37 118.19(14) . . ?
C31 C32 C37 122.68(14) . . ?
C34 C33 C32 122.04(15) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 118.07(15) . . ?
C33 C34 C38 120.67(16) . . ?
C35 C34 C38 121.24(16) . . ?
C36 C35 C34 122.10(15) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C31 118.91(14) . . ?
C35 C36 C39 118.70(14) . . ?
C31 C36 C39 122.37(14) . . ?
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 120.26(14) . . ?
C41 C40 C30 120.98(14) . . ?
C45 C40 C30 118.22(14) . . ?
C42 C41 C40 118.74(15) . . ?
C42 C41 C46 120.37(15) . . ?
C40 C41 C46 120.89(14) . . ?
C43 C42 C41 121.72(15) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 118.30(14) . . ?
C44 C43 C47 120.38(15) . . ?
C42 C43 C47 121.31(16) . . ?
C43 C44 C45 122.06(15) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C40 118.81(15) . . ?
C44 C45 C48 119.42(14) . . ?
C40 C45 C48 121.76(14) . . ?
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 . . ?
N3 C49 N2 118.92(13) . . ?
N3 C49 P1 128.46(11) . . ?
N2 C49 P1 112.55(10) . . ?
C51 C50 N3 122.72(14) . . ?
C51 C50 C55 119.93(14) . . ?
N3 C50 C55 117.05(14) . . ?
C52 C51 C50 118.61(16) . . ?
C52 C51 C56 118.91(15) . . ?
C50 C51 C56 122.48(14) . . ?
C53 C52 C51 121.73(18) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 119.24(16) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 121.54(17) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C54 C55 C50 118.92(16) . . ?
C54 C55 C57 121.07(16) . . ?
C50 C55 C57 120.01(15) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
F1_1 C1_1 C2_1 126.6(11) . . ?
F1_1 C1_1 C6_1 109.8(11) . . ?
C2_1 C1_1 C6_1 123.6(9) . . ?
C1_1 C2_1 C3_1 121.1(9) . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C4_1 C3_1 C2_1 113.7(10) . . ?
C4_1 C3_1 H3_1 123.1 . . ?
C2_1 C3_1 H3_1 123.1 . . ?
C5_1 C4_1 C3_1 124.8(10) . . ?
C5_1 C4_1 H4_1 117.6 . . ?
C3_1 C4_1 H4_1 117.6 . . ?
C4_1 C5_1 C6_1 120.6(10) . . ?
C4_1 C5_1 H5_1 119.7 . . ?
C6_1 C5_1 H5_1 119.7 . . ?
C1_1 C6_1 C5_1 115.9(9) . . ?
C1_1 C6_1 H6_1 122.1 . . ?
C5_1 C6_1 H6_1 122.1 . . ?
F1_2 C1_2 C6_2 127.2(17) . . ?
F1_2 C1_2 C2_2 111.0(16) . . ?
C6_2 C1_2 C2_2 121.7(14) . . ?
C1_2 C2_2 C3_2 119.5(15) . . ?
C1_2 C2_2 H2_2 120.3 . . ?
C3_2 C2_2 H2_2 120.3 . . ?
C4_2 C3_2 C2_2 118.6(15) . . ?
C4_2 C3_2 H3_2 120.7 . . ?
C2_2 C3_2 H3_2 120.7 . . ?
C5_2 C4_2 C3_2 123.3(15) . . ?
C5_2 C4_2 H4_2 118.3 . . ?
C3_2 C4_2 H4_2 118.3 . . ?
C4_2 C5_2 C6_2 117.5(15) . . ?
C4_2 C5_2 H5_2 121.2 . . ?
C6_2 C5_2 H5_2 121.2 . . ?
C1_2 C6_2 C5_2 119.2(15) . . ?
C1_2 C6_2 H6_2 120.4 . . ?
C5_2 C6_2 H6_2 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P2 N1 C1 -174.33(11) . . . . ?
N2 P2 N1 P1 1.35(9) . . . . ?
C49 P1 N1 C1 174.10(11) . . . . ?
C49 P1 N1 P2 -1.73(9) . . . . ?
N1 P2 N2 C49 -0.19(11) . . . . ?
N1 P2 N2 C25 -174.67(11) . . . . ?
P2 N1 C1 C6 71.43(16) . . . . ?
P1 N1 C1 C6 -104.41(13) . . . . ?
P2 N1 C1 C2 -110.28(13) . . . . ?
P1 N1 C1 C2 73.88(15) . . . . ?
C6 C1 C2 C3 3.0(2) . . . . ?
N1 C1 C2 C3 -175.27(13) . . . . ?
C6 C1 C2 C7 -170.77(13) . . . . ?
N1 C1 C2 C7 11.0(2) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
C7 C2 C3 C4 172.13(14) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C16 -178.60(14) . . . . ?
C2 C1 C6 C5 -1.9(2) . . . . ?
N1 C1 C6 C5 176.39(13) . . . . ?
C2 C1 C6 C16 176.18(13) . . . . ?
N1 C1 C6 C16 -5.6(2) . . . . ?
C3 C2 C7 C12 83.74(18) . . . . ?
C1 C2 C7 C12 -102.53(17) . . . . ?
C3 C2 C7 C8 -90.70(17) . . . . ?
C1 C2 C7 C8 83.04(18) . . . . ?
C12 C7 C8 C9 2.3(2) . . . . ?
C2 C7 C8 C9 176.83(13) . . . . ?
C12 C7 C8 C13 -177.18(14) . . . . ?
C2 C7 C8 C13 -2.6(2) . . . . ?
C7 C8 C9 C10 1.9(2) . . . . ?
C13 C8 C9 C10 -178.61(14) . . . . ?
C8 C9 C10 C11 -3.4(2) . . . . ?
C8 C9 C10 C14 176.02(15) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C14 C10 C11 C12 -178.68(15) . . . . ?
C10 C11 C12 C7 3.3(2) . . . . ?
C10 C11 C12 C15 -175.28(15) . . . . ?
C8 C7 C12 C11 -4.8(2) . . . . ?
C2 C7 C12 C11 -179.13(14) . . . . ?
C8 C7 C12 C15 173.75(14) . . . . ?
C2 C7 C12 C15 -0.6(2) . . . . ?
C5 C6 C16 C17 -92.43(17) . . . . ?
C1 C6 C16 C17 89.50(18) . . . . ?
C5 C6 C16 C21 80.27(18) . . . . ?
C1 C6 C16 C21 -97.80(17) . . . . ?
C21 C16 C17 C18 1.5(2) . . . . ?
C6 C16 C17 C18 174.06(13) . . . . ?
C21 C16 C17 C22 -174.98(14) . . . . ?
C6 C16 C17 C22 -2.4(2) . . . . ?
C16 C17 C18 C19 -1.4(2) . . . . ?
C22 C17 C18 C19 175.10(15) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C17 C18 C19 C23 178.73(15) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C23 C19 C20 C21 -177.71(15) . . . . ?
C19 C20 C21 C16 -0.6(2) . . . . ?
C19 C20 C21 C24 -179.82(15) . . . . ?
C17 C16 C21 C20 -0.5(2) . . . . ?
C6 C16 C21 C20 -173.21(13) . . . . ?
C17 C16 C21 C24 178.72(14) . . . . ?
C6 C16 C21 C24 6.0(2) . . . . ?
C49 N2 C25 C30 -119.94(15) . . . . ?
P2 N2 C25 C30 54.49(16) . . . . ?
C49 N2 C25 C26 60.17(18) . . . . ?
P2 N2 C25 C26 -125.40(13) . . . . ?
C30 C25 C26 C27 4.9(2) . . . . ?
N2 C25 C26 C27 -175.17(13) . . . . ?
C30 C25 C26 C31 -170.38(14) . . . . ?
N2 C25 C26 C31 9.5(2) . . . . ?
C25 C26 C27 C28 -1.4(2) . . . . ?
C31 C26 C27 C28 174.30(14) . . . . ?
C26 C27 C28 C29 -2.7(2) . . . . ?
C27 C28 C29 C30 3.4(3) . . . . ?
C28 C29 C30 C25 0.0(2) . . . . ?
C28 C29 C30 C40 -177.29(15) . . . . ?
C26 C25 C30 C29 -4.3(2) . . . . ?
N2 C25 C30 C29 175.83(13) . . . . ?
C26 C25 C30 C40 172.76(14) . . . . ?
N2 C25 C30 C40 -7.1(2) . . . . ?
C27 C26 C31 C32 -110.84(16) . . . . ?
C25 C26 C31 C32 64.5(2) . . . . ?
C27 C26 C31 C36 61.87(19) . . . . ?
C25 C26 C31 C36 -122.74(16) . . . . ?
C36 C31 C32 C33 1.8(2) . . . . ?
C26 C31 C32 C33 174.52(13) . . . . ?
C36 C31 C32 C37 -176.66(14) . . . . ?
C26 C31 C32 C37 -3.9(2) . . . . ?
C31 C32 C33 C34 -0.9(2) . . . . ?
C37 C32 C33 C34 177.58(15) . . . . ?
C32 C33 C34 C35 -0.8(2) . . . . ?
C32 C33 C34 C38 177.52(16) . . . . ?
C33 C34 C35 C36 1.7(2) . . . . ?
C38 C34 C35 C36 -176.60(16) . . . . ?
C34 C35 C36 C31 -0.8(2) . . . . ?
C34 C35 C36 C39 177.83(15) . . . . ?
C32 C31 C36 C35 -0.9(2) . . . . ?
C26 C31 C36 C35 -173.63(14) . . . . ?
C32 C31 C36 C39 -179.55(14) . . . . ?
C26 C31 C36 C39 7.7(2) . . . . ?
C29 C30 C40 C41 -96.52(17) . . . . ?
C25 C30 C40 C41 86.36(19) . . . . ?
C29 C30 C40 C45 75.10(18) . . . . ?
C25 C30 C40 C45 -102.02(18) . . . . ?
C45 C40 C41 C42 -3.7(2) . . . . ?
C30 C40 C41 C42 167.76(14) . . . . ?
C45 C40 C41 C46 175.75(15) . . . . ?
C30 C40 C41 C46 -12.8(2) . . . . ?
C40 C41 C42 C43 1.9(2) . . . . ?
C46 C41 C42 C43 -177.58(15) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C41 C42 C43 C47 -179.62(15) . . . . ?
C42 C43 C44 C45 -2.1(2) . . . . ?
C47 C43 C44 C45 178.49(15) . . . . ?
C43 C44 C45 C40 0.3(2) . . . . ?
C43 C44 C45 C48 -179.37(15) . . . . ?
C41 C40 C45 C44 2.6(2) . . . . ?
C30 C40 C45 C44 -169.05(13) . . . . ?
C41 C40 C45 C48 -177.67(14) . . . . ?
C30 C40 C45 C48 10.6(2) . . . . ?
C50 N3 C49 N2 -174.71(13) . . . . ?
C50 N3 C49 P1 8.4(2) . . . . ?
C25 N2 C49 N3 -3.7(2) . . . . ?
P2 N2 C49 N3 -178.22(11) . . . . ?
C25 N2 C49 P1 173.61(10) . . . . ?
P2 N2 C49 P1 -0.90(14) . . . . ?
N1 P1 C49 N3 178.43(14) . . . . ?
N1 P1 C49 N2 1.42(11) . . . . ?
C49 N3 C50 C51 67.7(2) . . . . ?
C49 N3 C50 C55 -118.58(16) . . . . ?
N3 C50 C51 C52 172.89(14) . . . . ?
C55 C50 C51 C52 -0.7(2) . . . . ?
N3 C50 C51 C56 -6.5(2) . . . . ?
C55 C50 C51 C56 180.00(14) . . . . ?
C50 C51 C52 C53 1.3(3) . . . . ?
C56 C51 C52 C53 -179.32(16) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C53 C54 C55 -1.3(3) . . . . ?
C53 C54 C55 C50 1.9(3) . . . . ?
C53 C54 C55 C57 -178.07(17) . . . . ?
C51 C50 C55 C54 -0.9(2) . . . . ?
N3 C50 C55 C54 -174.82(14) . . . . ?
C51 C50 C55 C57 179.08(15) . . . . ?
N3 C50 C55 C57 5.2(2) . . . . ?
F1_1 C1_1 C2_1 C3_1 179.5(10) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.1(16) . . . . ?
C1_1 C2_1 C3_1 C4_1 3.7(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 -4.1(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 1(2) . . . . ?
F1_1 C1_1 C6_1 C5_1 176.9(11) . . . . ?
C2_1 C1_1 C6_1 C5_1 -3.7(17) . . . . ?
C4_1 C5_1 C6_1 C1_1 3(2) . . . . ?
F1_2 C1_2 C2_2 C3_2 -176.6(19) . . . . ?
C6_2 C1_2 C2_2 C3_2 6(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 1(3) . . . . ?
F1_2 C1_2 C6_2 C5_2 177.5(16) . . . . ?
C2_2 C1_2 C6_2 C5_2 -6(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 2(3) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.055

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

# SHELX FILES

_shelxl_version_number           2013-4

