# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_lc151
_database_code_depnum_ccdc_archive 'CCDC 1976818'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H51 N2 P2 +, C24 B F20 -, 2(C6 H5 F)'
_chemical_formula_sum            'C84 H61 B F22 N2 P2'
_chemical_formula_weight         1589.09

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'
B B 0.0013 0.0007 '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'
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'

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

# 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                   12.7558(15)
_cell_length_b                   15.2686(17)
_cell_length_c                   19.312(2)
_cell_angle_alpha                87.366(4)
_cell_angle_beta                 79.437(4)
_cell_angle_gamma                84.981(4)
_cell_volume                     3681.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      34.98

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_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            201587
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         32.499
_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             26620
_reflns_number_gt                18931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

# REFINEMENT DATA 

_refine_special_details          
;
 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.
;

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 0.500 0.500 389 102 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains four fluorobenzene molecules, two of them have been 
treated as a diffuse contribution to the overall scattering without specific 
atom positions by SQUEEZE/PLATON. These were removed from the model, but 
included in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+0.9193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26620
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_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
P2 P 0.11443(3) 0.17626(2) 0.18020(2) 0.01748(7) Uani 1 1 d . . . . .
N1 N -0.01546(9) 0.20517(8) 0.18538(6) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.07956(9) 0.14774(8) 0.26513(6) 0.0168(2) Uani 1 1 d . . . . .
P1A P -0.0570(2) 0.18799(16) 0.27744(14) 0.0184(3) Uani 0.520(4) 1 d D . P A 1
P1B P -0.0614(2) 0.16372(16) 0.27163(15) 0.0184(3) Uani 0.480(4) 1 d D . P A 2
C1 C -0.08180(11) 0.22277(9) 0.13391(7) 0.0165(2) Uani 1 1 d . . . . .
C2 C -0.18489(11) 0.26318(9) 0.15495(7) 0.0190(3) Uani 1 1 d . . . . .
C3 C -0.25099(13) 0.27714(10) 0.10499(8) 0.0254(3) Uani 1 1 d . . . . .
H3 H -0.3217 0.3034 0.1186 0.030 Uiso 1 1 calc R U . . .
C4 C -0.21534(13) 0.25341(11) 0.03571(8) 0.0284(3) Uani 1 1 d . . . . .
H4 H -0.2613 0.2633 0.0021 0.034 Uiso 1 1 calc R U . . .
C5 C -0.11244(13) 0.21521(10) 0.01579(7) 0.0240(3) Uani 1 1 d . . . . .
H5 H -0.0876 0.2003 -0.0320 0.029 Uiso 1 1 calc R U . . .
C6 C -0.04475(11) 0.19823(9) 0.06433(7) 0.0176(2) Uani 1 1 d . . . . .
C7 C -0.22244(11) 0.29323(9) 0.22858(7) 0.0191(3) Uani 1 1 d . . . . .
C8 C -0.18417(12) 0.36937(9) 0.24975(7) 0.0208(3) Uani 1 1 d . . . . .
C9 C -0.22155(13) 0.39855(10) 0.31787(8) 0.0244(3) Uani 1 1 d . . . . .
H9 H -0.1959 0.4501 0.3322 0.029 Uiso 1 1 calc R U . . .
C10 C -0.29559(13) 0.35389(11) 0.36542(8) 0.0270(3) Uani 1 1 d . . . . .
C11 C -0.33231(12) 0.27880(11) 0.34338(8) 0.0266(3) Uani 1 1 d . . . . .
H11 H -0.3823 0.2476 0.3756 0.032 Uiso 1 1 calc R U . . .
C12 C -0.29830(12) 0.24772(10) 0.27558(8) 0.0228(3) Uani 1 1 d . . . . .
C13 C -0.10385(14) 0.41999(10) 0.20048(8) 0.0286(3) Uani 1 1 d . . . . .
H13A H -0.0358 0.3838 0.1900 0.043 Uiso 1 1 calc R U . . .
H13B H -0.0928 0.4740 0.2227 0.043 Uiso 1 1 calc R U . . .
H13C H -0.1306 0.4351 0.1566 0.043 Uiso 1 1 calc R U . . .
C14 C -0.33557(16) 0.38713(14) 0.43857(9) 0.0387(4) Uani 1 1 d . . . . .
H14A H -0.3094 0.4449 0.4423 0.058 Uiso 1 1 calc R U . . .
H14B H -0.3094 0.3458 0.4731 0.058 Uiso 1 1 calc R U . . .
H14C H -0.4140 0.3924 0.4480 0.058 Uiso 1 1 calc R U . . .
C15 C -0.34398(14) 0.16754(11) 0.25399(9) 0.0315(3) Uani 1 1 d . . . . .
H15A H -0.3921 0.1852 0.2208 0.047 Uiso 1 1 calc R U . . .
H15B H -0.3839 0.1387 0.2958 0.047 Uiso 1 1 calc R U . . .
H15C H -0.2856 0.1266 0.2314 0.047 Uiso 1 1 calc R U . . .
C16 C 0.06398(11) 0.15414(9) 0.04156(6) 0.0165(2) Uani 1 1 d . . . . .
C17 C 0.08352(11) 0.06387(9) 0.05695(7) 0.0177(2) Uani 1 1 d . . . . .
C18 C 0.18407(12) 0.02287(10) 0.03161(8) 0.0235(3) Uani 1 1 d . . . . .
H18 H 0.1981 -0.0379 0.0423 0.028 Uiso 1 1 calc R U . . .
C19 C 0.26459(12) 0.06852(11) -0.00899(8) 0.0264(3) Uani 1 1 d . . . . .
C20 C 0.24388(13) 0.15799(11) -0.02183(8) 0.0267(3) Uani 1 1 d . . . . .
H20 H 0.2990 0.1901 -0.0483 0.032 Uiso 1 1 calc R U . . .
C21 C 0.14538(12) 0.20194(9) 0.00279(7) 0.0216(3) Uani 1 1 d . . . . .
C22 C -0.00228(12) 0.01145(10) 0.09887(8) 0.0247(3) Uani 1 1 d . . . . .
H22A H -0.0699 0.0267 0.0822 0.037 Uiso 1 1 calc R U . . .
H22B H -0.0112 0.0249 0.1488 0.037 Uiso 1 1 calc R U . . .
H22C H 0.0184 -0.0515 0.0929 0.037 Uiso 1 1 calc R U . . .
C23 C 0.37076(15) 0.02208(14) -0.03908(11) 0.0440(5) Uani 1 1 d . . . . .
H23A H 0.3614 -0.0179 -0.0754 0.066 Uiso 1 1 calc R U . . .
H23B H 0.3997 -0.0117 -0.0015 0.066 Uiso 1 1 calc R U . . .
H23C H 0.4205 0.0655 -0.0600 0.066 Uiso 1 1 calc R U . . .
C24 C 0.12713(16) 0.29932(11) -0.01164(10) 0.0346(4) Uani 1 1 d . . . . .
H24A H 0.1929 0.3214 -0.0384 0.052 Uiso 1 1 calc R U . . .
H24B H 0.1071 0.3296 0.0331 0.052 Uiso 1 1 calc R U . . .
H24C H 0.0695 0.3104 -0.0390 0.052 Uiso 1 1 calc R U . . .
C25 C 0.13713(11) 0.13744(9) 0.32192(7) 0.0176(2) Uani 1 1 d . . . . .
C26 C 0.23922(11) 0.16789(10) 0.31388(7) 0.0202(3) Uani 1 1 d . . . . .
C27 C 0.28966(12) 0.16285(11) 0.37212(8) 0.0270(3) Uani 1 1 d . . . . .
H27 H 0.3585 0.1840 0.3681 0.032 Uiso 1 1 calc R U . . .
C28 C 0.24076(13) 0.12738(12) 0.43594(8) 0.0304(3) Uani 1 1 d . . . . .
H28 H 0.2757 0.1254 0.4755 0.036 Uiso 1 1 calc R U . . .
C29 C 0.14141(12) 0.09484(11) 0.44250(8) 0.0252(3) Uani 1 1 d . . . . .
H29 H 0.1093 0.0696 0.4863 0.030 Uiso 1 1 calc R U . . .
C30 C 0.08808(11) 0.09874(9) 0.38570(7) 0.0194(3) Uani 1 1 d . . . . .
C31 C 0.29023(11) 0.20266(9) 0.24384(7) 0.0190(3) Uani 1 1 d . . . . .
C32 C 0.35842(12) 0.14592(10) 0.19727(8) 0.0239(3) Uani 1 1 d . . . . .
C33 C 0.40220(12) 0.17893(11) 0.13077(8) 0.0266(3) Uani 1 1 d . . . . .
H33 H 0.4491 0.1411 0.0992 0.032 Uiso 1 1 calc R U . . .
C34 C 0.37949(12) 0.26513(10) 0.10923(8) 0.0248(3) Uani 1 1 d . . . . .
C35 C 0.30960(13) 0.31971(10) 0.15568(8) 0.0240(3) Uani 1 1 d . . . . .
H35 H 0.2918 0.3786 0.1411 0.029 Uiso 1 1 calc R U . . .
C36 C 0.26523(12) 0.29004(10) 0.22289(7) 0.0212(3) Uani 1 1 d . . . . .
C37 C 0.38423(16) 0.05146(12) 0.21759(11) 0.0404(4) Uani 1 1 d . . . . .
H37A H 0.4266 0.0211 0.1768 0.061 Uiso 1 1 calc R U . . .
H37B H 0.3177 0.0230 0.2333 0.061 Uiso 1 1 calc R U . . .
H37C H 0.4253 0.0486 0.2560 0.061 Uiso 1 1 calc R U . . .
C38 C 0.43105(16) 0.29978(12) 0.03790(9) 0.0349(4) Uani 1 1 d . . . . .
H38A H 0.4659 0.2506 0.0091 0.052 Uiso 1 1 calc R U . . .
H38B H 0.4845 0.3399 0.0436 0.052 Uiso 1 1 calc R U . . .
H38C H 0.3763 0.3314 0.0146 0.052 Uiso 1 1 calc R U . . .
C39 C 0.19288(15) 0.35156(11) 0.27285(9) 0.0321(4) Uani 1 1 d . . . . .
H39A H 0.1851 0.4097 0.2497 0.048 Uiso 1 1 calc R U . . .
H39B H 0.2240 0.3566 0.3151 0.048 Uiso 1 1 calc R U . . .
H39C H 0.1225 0.3284 0.2861 0.048 Uiso 1 1 calc R U . . .
C40 C -0.01563(11) 0.05998(9) 0.38850(7) 0.0193(3) Uani 1 1 d . . . . .
C41 C -0.11232(12) 0.10208(9) 0.42256(7) 0.0199(3) Uani 1 1 d . . . . .
C42 C -0.20791(12) 0.06759(10) 0.41664(7) 0.0225(3) Uani 1 1 d . . . . .
H42 H -0.2737 0.0973 0.4378 0.027 Uiso 1 1 calc R U . . .
C43 C -0.20981(13) -0.00879(10) 0.38083(8) 0.0252(3) Uani 1 1 d . . . . .
C44 C -0.11317(13) -0.05208(10) 0.35132(9) 0.0279(3) Uani 1 1 d . . . . .
H44 H -0.1133 -0.1060 0.3287 0.033 Uiso 1 1 calc R U . . .
C45 C -0.01608(12) -0.01894(10) 0.35388(8) 0.0246(3) Uani 1 1 d . . . . .
C46 C -0.11582(14) 0.18353(11) 0.46435(8) 0.0298(3) Uani 1 1 d . . . . .
H46A H -0.0741 0.2274 0.4356 0.045 Uiso 1 1 calc R U . . .
H46B H -0.0854 0.1685 0.5069 0.045 Uiso 1 1 calc R U . . .
H46C H -0.1902 0.2077 0.4778 0.045 Uiso 1 1 calc R U . . .
C47 C -0.31445(14) -0.04373(12) 0.37485(10) 0.0349(4) Uani 1 1 d . . . . .
H47A H -0.3358 -0.0219 0.3306 0.052 Uiso 1 1 calc R U . . .
H47B H -0.3695 -0.0239 0.4146 0.052 Uiso 1 1 calc R U . . .
H47C H -0.3061 -0.1082 0.3755 0.052 Uiso 1 1 calc R U . . .
C48 C 0.08655(15) -0.06755(12) 0.31903(12) 0.0430(5) Uani 1 1 d . . . . .
H48A H 0.1144 -0.0371 0.2746 0.065 Uiso 1 1 calc R U . . .
H48B H 0.0728 -0.1276 0.3096 0.065 Uiso 1 1 calc R U . . .
H48C H 0.1393 -0.0696 0.3503 0.065 Uiso 1 1 calc R U . . .
H1B H -0.072(3) 0.2379(17) 0.3112(16) 0.011(5) Uiso 0.480(4) 1 d D . P A 2
H1A H -0.106(2) 0.1127(17) 0.2699(16) 0.011(5) Uiso 0.520(4) 1 d D . P A 1
B1 B 0.51569(12) 0.70561(10) 0.27759(8) 0.0164(3) Uani 1 1 d . . . . .
F1 F 0.72816(7) 0.59166(6) 0.24482(5) 0.0289(2) Uani 1 1 d . . . . .
F2 F 0.91672(7) 0.64999(7) 0.19597(6) 0.0373(2) Uani 1 1 d . . . . .
F3 F 0.93793(8) 0.82345(7) 0.16697(6) 0.0415(3) Uani 1 1 d . . . . .
F4 F 0.76129(8) 0.93978(6) 0.18788(6) 0.0329(2) Uani 1 1 d . . . . .
F5 F 0.56934(7) 0.88346(5) 0.23623(5) 0.02186(17) Uani 1 1 d . . . . .
F6 F 0.62819(8) 0.64603(6) 0.39004(5) 0.02799(19) Uani 1 1 d . . . . .
F7 F 0.62287(9) 0.72225(7) 0.51237(5) 0.0344(2) Uani 1 1 d . . . . .
F8 F 0.50075(8) 0.87505(7) 0.54374(5) 0.0327(2) Uani 1 1 d . . . . .
F9 F 0.38310(8) 0.94947(6) 0.44881(5) 0.0304(2) Uani 1 1 d . . . . .
F10 F 0.37599(7) 0.87098(6) 0.33196(4) 0.02399(18) Uani 1 1 d . . . . .
F11 F 0.52842(7) 0.78921(6) 0.12784(4) 0.02341(18) Uani 1 1 d . . . . .
F12 F 0.36280(8) 0.84061(7) 0.06801(5) 0.0321(2) Uani 1 1 d . . . . .
F13 F 0.16012(7) 0.81610(7) 0.13510(5) 0.0339(2) Uani 1 1 d . . . . .
F14 F 0.12812(7) 0.73565(6) 0.26481(5) 0.0288(2) Uani 1 1 d . . . . .
F15 F 0.29286(7) 0.69428(6) 0.33077(4) 0.02705(19) Uani 1 1 d . . . . .
F16 F 0.56883(7) 0.59576(6) 0.15760(4) 0.02664(19) Uani 1 1 d . . . . .
F17 F 0.54363(8) 0.42587(7) 0.15091(6) 0.0370(2) Uani 1 1 d . . . . .
F18 F 0.46576(9) 0.33112(6) 0.26983(7) 0.0417(3) Uani 1 1 d . . . . .
F19 F 0.40712(11) 0.41401(8) 0.39398(6) 0.0511(3) Uani 1 1 d . . . . .
F20 F 0.43054(9) 0.58269(7) 0.40256(5) 0.0350(2) Uani 1 1 d . . . . .
C49 C 0.63607(11) 0.73398(9) 0.24088(7) 0.0170(2) Uani 1 1 d . . . . .
C50 C 0.72943(11) 0.67909(9) 0.23041(8) 0.0207(3) Uani 1 1 d . . . . .
C51 C 0.82995(11) 0.70746(10) 0.20561(8) 0.0248(3) Uani 1 1 d . . . . .
C52 C 0.84130(12) 0.79547(11) 0.19097(9) 0.0266(3) Uani 1 1 d . . . . .
C53 C 0.75187(12) 0.85359(9) 0.20149(8) 0.0226(3) Uani 1 1 d . . . . .
C54 C 0.65316(11) 0.82205(9) 0.22612(7) 0.0181(2) Uani 1 1 d . . . . .
C55 C 0.49957(11) 0.75131(9) 0.35499(7) 0.0177(2) Uani 1 1 d . . . . .
C56 C 0.56156(12) 0.71922(9) 0.40415(7) 0.0211(3) Uani 1 1 d . . . . .
C57 C 0.56147(12) 0.75777(10) 0.46731(7) 0.0237(3) Uani 1 1 d . . . . .
C58 C 0.49921(12) 0.83471(10) 0.48334(7) 0.0237(3) Uani 1 1 d . . . . .
C59 C 0.43891(12) 0.87138(10) 0.43617(7) 0.0222(3) Uani 1 1 d . . . . .
C60 C 0.43880(11) 0.82920(9) 0.37421(7) 0.0192(3) Uani 1 1 d . . . . .
C61 C 0.41983(10) 0.74120(9) 0.23406(7) 0.0159(2) Uani 1 1 d . . . . .
C62 C 0.43101(11) 0.77736(9) 0.16641(7) 0.0173(2) Uani 1 1 d . . . . .
C63 C 0.34587(12) 0.80374(9) 0.13312(7) 0.0205(3) Uani 1 1 d . . . . .
C64 C 0.24320(11) 0.79169(10) 0.16686(8) 0.0218(3) Uani 1 1 d . . . . .
C65 C 0.22759(11) 0.75227(9) 0.23292(8) 0.0204(3) Uani 1 1 d . . . . .
C66 C 0.31430(11) 0.72952(9) 0.26492(7) 0.0188(3) Uani 1 1 d . . . . .
C67 C 0.50563(11) 0.59883(9) 0.28081(7) 0.0183(2) Uani 1 1 d . . . . .
C68 C 0.53023(11) 0.55283(9) 0.21867(8) 0.0208(3) Uani 1 1 d . . . . .
C69 C 0.51787(12) 0.46476(10) 0.21369(9) 0.0263(3) Uani 1 1 d . . . . .
C70 C 0.47772(13) 0.41709(10) 0.27303(10) 0.0296(3) Uani 1 1 d . . . . .
C71 C 0.44912(14) 0.45904(11) 0.33562(9) 0.0314(4) Uani 1 1 d . . . . .
C72 C 0.46305(13) 0.54772(10) 0.33857(8) 0.0253(3) Uani 1 1 d . . . . .
F21A F 0.1228(8) 0.5079(5) -0.0291(3) 0.0622(13) Uani 0.60(2) 1 d D U P B 1
C73A C 0.1744(6) 0.5262(3) 0.0210(2) 0.0349(9) Uani 0.60(2) 1 d DG U P B 1
C74A C 0.1213(3) 0.5515(4) 0.0874(3) 0.0321(9) Uani 0.60(2) 1 d DG U P B 1
H74A H 0.0455 0.5534 0.0986 0.039 Uiso 0.60(2) 1 calc R U P B 1
C75A C 0.1792(4) 0.5740(4) 0.13739(18) 0.0325(9) Uani 0.60(2) 1 d DG U P B 1
H75A H 0.1429 0.5914 0.1827 0.039 Uiso 0.60(2) 1 calc R U P B 1
C76A C 0.2902(4) 0.5713(3) 0.1210(3) 0.0334(10) Uani 0.60(2) 1 d DG U P B 1
H76A H 0.3297 0.5867 0.1552 0.040 Uiso 0.60(2) 1 calc R U P B 1
C77A C 0.3432(3) 0.5459(3) 0.0547(4) 0.0355(11) Uani 0.60(2) 1 d DG U P B 1
H77A H 0.4191 0.5440 0.0435 0.043 Uiso 0.60(2) 1 calc R U P B 1
C78A C 0.2854(6) 0.5234(3) 0.0047(2) 0.0374(10) Uani 0.60(2) 1 d DG U P B 1
H78A H 0.3216 0.5061 -0.0407 0.045 Uiso 0.60(2) 1 calc R U P B 1
F21B F 0.1651(11) 0.5051(8) -0.0393(4) 0.0620(19) Uani 0.40(2) 1 d D U P B 2
C73B C 0.2045(8) 0.5259(5) 0.0155(3) 0.0340(13) Uani 0.40(2) 1 d DG U P B 2
C74B C 0.1316(4) 0.5394(6) 0.0778(5) 0.0379(14) Uani 0.40(2) 1 d DG U P B 2
H74B H 0.0575 0.5349 0.0787 0.045 Uiso 0.40(2) 1 calc R U P B 2
C75B C 0.1670(6) 0.5596(7) 0.1386(3) 0.0352(15) Uani 0.40(2) 1 d DG U P B 2
H75B H 0.1172 0.5689 0.1812 0.042 Uiso 0.40(2) 1 calc R U P B 2
C76B C 0.2754(7) 0.5663(6) 0.1372(4) 0.0363(14) Uani 0.40(2) 1 d DG U P B 2
H76B H 0.2996 0.5802 0.1788 0.044 Uiso 0.40(2) 1 calc R U P B 2
C77B C 0.3483(4) 0.5528(5) 0.0750(5) 0.0348(13) Uani 0.40(2) 1 d DG U P B 2
H77B H 0.4224 0.5574 0.0740 0.042 Uiso 0.40(2) 1 calc R U P B 2
C78B C 0.3129(7) 0.5326(5) 0.0141(3) 0.0357(14) Uani 0.40(2) 1 d DG U P B 2
H78B H 0.3627 0.5234 -0.0284 0.043 Uiso 0.40(2) 1 calc R U P B 2


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

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 N1 1.6629(12) . ?
P2 N2 1.6668(11) . ?
P2 P1B 2.603(3) . ?
P2 P1A 2.607(3) . ?
N1 C1 1.4215(17) . ?
N1 P1B 1.769(3) . ?
N1 P1A 1.774(3) . ?
N2 C25 1.4234(17) . ?
N2 P1A 1.773(3) . ?
N2 P1B 1.775(3) . ?
P1A H1A 1.38(2) . ?
P1B H1B 1.38(2) . ?
C1 C6 1.3970(18) . ?
C1 C2 1.4000(19) . ?
C2 C3 1.391(2) . ?
C2 C7 1.4947(19) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3882(19) . ?
C5 H5 0.9500 . ?
C6 C16 1.4868(19) . ?
C7 C8 1.405(2) . ?
C7 C12 1.407(2) . ?
C8 C9 1.394(2) . ?
C8 C13 1.505(2) . ?
C9 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 C14 1.507(2) . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.508(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.4031(19) . ?
C16 C17 1.4069(18) . ?
C17 C18 1.391(2) . ?
C17 C22 1.504(2) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 C23 1.502(2) . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.4005(19) . ?
C25 C30 1.4047(18) . ?
C26 C27 1.390(2) . ?
C26 C31 1.4855(19) . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.4869(19) . ?
C31 C32 1.403(2) . ?
C31 C36 1.403(2) . ?
C32 C33 1.394(2) . ?
C32 C37 1.501(2) . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(2) . ?
C34 C38 1.507(2) . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.507(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 1.403(2) . ?
C40 C45 1.406(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.506(2) . ?
C42 C43 1.387(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(2) . ?
C43 C47 1.505(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 . ?
B1 C67 1.644(2) . ?
B1 C61 1.648(2) . ?
B1 C55 1.650(2) . ?
B1 C49 1.654(2) . ?
F1 C50 1.3520(16) . ?
F2 C51 1.3413(17) . ?
F3 C52 1.3346(17) . ?
F4 C53 1.3416(16) . ?
F5 C54 1.3511(15) . ?
F6 C56 1.3499(17) . ?
F7 C57 1.3406(17) . ?
F8 C58 1.3479(16) . ?
F9 C59 1.3425(17) . ?
F10 C60 1.3480(16) . ?
F11 C62 1.3487(15) . ?
F12 C63 1.3420(16) . ?
F13 C64 1.3366(16) . ?
F14 C65 1.3450(16) . ?
F15 C66 1.3480(15) . ?
F16 C68 1.3549(17) . ?
F17 C69 1.3479(19) . ?
F18 C70 1.3402(18) . ?
F19 C71 1.3424(19) . ?
F20 C72 1.3485(18) . ?
C49 C50 1.3835(19) . ?
C49 C54 1.3895(19) . ?
C50 C51 1.384(2) . ?
C51 C52 1.375(2) . ?
C52 C53 1.373(2) . ?
C53 C54 1.382(2) . ?
C55 C60 1.388(2) . ?
C55 C56 1.3899(19) . ?
C56 C57 1.378(2) . ?
C57 C58 1.374(2) . ?
C58 C59 1.367(2) . ?
C59 C60 1.385(2) . ?
C61 C62 1.3825(18) . ?
C61 C66 1.3918(19) . ?
C62 C63 1.3822(19) . ?
C63 C64 1.375(2) . ?
C64 C65 1.374(2) . ?
C65 C66 1.375(2) . ?
C67 C72 1.3857(19) . ?
C67 C68 1.390(2) . ?
C68 C69 1.377(2) . ?
C69 C70 1.371(2) . ?
C70 C71 1.368(3) . ?
C71 C72 1.386(2) . ?
F21A C73A 1.318(4) . ?
C73A C74A 1.3900 . ?
C73A C78A 1.3900 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A C76A 1.3900 . ?
C75A H75A 0.9500 . ?
C76A C77A 1.3900 . ?
C76A H76A 0.9500 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
F21B C73B 1.316(5) . ?
C73B C74B 1.3900 . ?
C73B C78B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B H78B 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 P2 N2 84.21(6) . . ?
N1 P2 P1B 42.20(8) . . ?
N2 P2 P1B 42.45(8) . . ?
N1 P2 P1A 42.27(7) . . ?
N2 P2 P1A 42.26(7) . . ?
C1 N1 P2 133.17(9) . . ?
C1 N1 P1B 123.81(13) . . ?
P2 N1 P1B 98.63(11) . . ?
C1 N1 P1A 127.29(13) . . ?
P2 N1 P1A 98.63(10) . . ?
C25 N2 P2 132.94(9) . . ?
C25 N2 P1A 122.10(12) . . ?
P2 N2 P1A 98.53(10) . . ?
C25 N2 P1B 126.81(13) . . ?
P2 N2 P1B 98.23(11) . . ?
N2 P1A N1 78.02(12) . . ?
N2 P1A P2 39.22(7) . . ?
N1 P1A P2 39.09(7) . . ?
N2 P1A H1A 101.4(13) . . ?
N1 P1A H1A 93.7(13) . . ?
P2 P1A H1A 103.4(13) . . ?
N1 P1B N2 78.09(13) . . ?
N1 P1B P2 39.17(7) . . ?
N2 P1B P2 39.32(7) . . ?
N1 P1B H1B 102.4(14) . . ?
N2 P1B H1B 94.4(14) . . ?
P2 P1B H1B 105.2(14) . . ?
C6 C1 C2 121.30(12) . . ?
C6 C1 N1 120.13(12) . . ?
C2 C1 N1 118.56(11) . . ?
C3 C2 C1 118.34(12) . . ?
C3 C2 C7 120.48(12) . . ?
C1 C2 C7 121.15(12) . . ?
C4 C3 C2 121.06(14) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.58(14) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.19(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.49(13) . . ?
C5 C6 C16 119.69(12) . . ?
C1 C6 C16 121.81(12) . . ?
C8 C7 C12 120.16(13) . . ?
C8 C7 C2 119.31(13) . . ?
C12 C7 C2 120.49(13) . . ?
C9 C8 C7 119.16(13) . . ?
C9 C8 C13 119.42(13) . . ?
C7 C8 C13 121.42(13) . . ?
C10 C9 C8 121.57(14) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.29(14) . . ?
C11 C10 C14 121.09(15) . . ?
C9 C10 C14 120.62(15) . . ?
C10 C11 C12 122.22(14) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.58(14) . . ?
C11 C12 C15 119.72(14) . . ?
C7 C12 C15 121.69(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.41(13) . . ?
C21 C16 C6 119.90(12) . . ?
C17 C16 C6 119.66(12) . . ?
C18 C17 C16 118.67(13) . . ?
C18 C17 C22 119.98(12) . . ?
C16 C17 C22 121.34(12) . . ?
C17 C18 C19 121.72(13) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.31(14) . . ?
C20 C19 C23 120.75(15) . . ?
C18 C19 C23 120.93(15) . . ?
C21 C20 C19 122.09(14) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 118.74(13) . . ?
C20 C21 C24 120.18(14) . . ?
C16 C21 C24 121.08(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 . . ?
C26 C25 C30 121.61(12) . . ?
C26 C25 N2 119.79(12) . . ?
C30 C25 N2 118.58(12) . . ?
C27 C26 C25 118.18(13) . . ?
C27 C26 C31 122.55(13) . . ?
C25 C26 C31 119.26(12) . . ?
C28 C27 C26 120.76(14) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.45(14) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.67(13) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 118.25(13) . . ?
C29 C30 C40 122.92(12) . . ?
C25 C30 C40 118.76(12) . . ?
C32 C31 C36 120.35(13) . . ?
C32 C31 C26 119.38(13) . . ?
C36 C31 C26 120.16(13) . . ?
C33 C32 C31 118.51(14) . . ?
C33 C32 C37 120.00(14) . . ?
C31 C32 C37 121.49(14) . . ?
C34 C33 C32 122.12(14) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.39(13) . . ?
C33 C34 C38 120.87(14) . . ?
C35 C34 C38 120.72(14) . . ?
C36 C35 C34 121.50(14) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 119.10(13) . . ?
C35 C36 C39 120.27(14) . . ?
C31 C36 C39 120.62(13) . . ?
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 119.89(13) . . ?
C41 C40 C30 121.44(13) . . ?
C45 C40 C30 118.63(13) . . ?
C42 C41 C40 118.63(13) . . ?
C42 C41 C46 119.31(13) . . ?
C40 C41 C46 122.06(13) . . ?
C43 C42 C41 122.03(14) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 118.24(14) . . ?
C44 C43 C47 121.10(15) . . ?
C42 C43 C47 120.65(15) . . ?
C43 C44 C45 121.85(14) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 119.17(14) . . ?
C44 C45 C48 119.55(15) . . ?
C40 C45 C48 121.28(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 . . ?
C67 B1 C61 101.55(11) . . ?
C67 B1 C55 114.96(11) . . ?
C61 B1 C55 111.66(11) . . ?
C67 B1 C49 113.46(11) . . ?
C61 B1 C49 114.52(11) . . ?
C55 B1 C49 101.26(10) . . ?
C50 C49 C54 113.20(12) . . ?
C50 C49 B1 126.24(12) . . ?
C54 C49 B1 120.03(12) . . ?
F1 C50 C51 114.68(12) . . ?
F1 C50 C49 121.18(12) . . ?
C51 C50 C49 124.15(13) . . ?
F2 C51 C52 119.55(13) . . ?
F2 C51 C50 120.67(13) . . ?
C52 C51 C50 119.78(13) . . ?
F3 C52 C53 120.87(14) . . ?
F3 C52 C51 120.22(14) . . ?
C53 C52 C51 118.91(13) . . ?
F4 C53 C52 119.84(13) . . ?
F4 C53 C54 120.99(13) . . ?
C52 C53 C54 119.17(13) . . ?
F5 C54 C53 115.63(12) . . ?
F5 C54 C49 119.61(12) . . ?
C53 C54 C49 124.76(13) . . ?
C60 C55 C56 113.38(12) . . ?
C60 C55 B1 125.90(12) . . ?
C56 C55 B1 120.08(12) . . ?
F6 C56 C57 116.40(13) . . ?
F6 C56 C55 119.12(12) . . ?
C57 C56 C55 124.47(14) . . ?
F7 C57 C58 119.78(13) . . ?
F7 C57 C56 120.93(14) . . ?
C58 C57 C56 119.27(13) . . ?
F8 C58 C59 120.55(14) . . ?
F8 C58 C57 120.20(14) . . ?
C59 C58 C57 119.21(13) . . ?
F9 C59 C58 120.02(13) . . ?
F9 C59 C60 120.22(13) . . ?
C58 C59 C60 119.72(14) . . ?
F10 C60 C59 114.58(13) . . ?
F10 C60 C55 121.51(12) . . ?
C59 C60 C55 123.89(13) . . ?
C62 C61 C66 113.67(12) . . ?
C62 C61 B1 127.56(12) . . ?
C66 C61 B1 118.62(11) . . ?
F11 C62 C63 115.02(11) . . ?
F11 C62 C61 121.19(12) . . ?
C63 C62 C61 123.80(12) . . ?
F12 C63 C64 119.84(13) . . ?
F12 C63 C62 120.44(13) . . ?
C64 C63 C62 119.72(13) . . ?
F13 C64 C65 120.54(13) . . ?
F13 C64 C63 120.43(13) . . ?
C65 C64 C63 119.01(13) . . ?
F14 C65 C64 119.56(13) . . ?
F14 C65 C66 121.15(13) . . ?
C64 C65 C66 119.28(13) . . ?
F15 C66 C65 116.19(12) . . ?
F15 C66 C61 119.40(12) . . ?
C65 C66 C61 124.41(13) . . ?
C72 C67 C68 113.18(13) . . ?
C72 C67 B1 127.26(13) . . ?
C68 C67 B1 119.14(12) . . ?
F16 C68 C69 115.97(13) . . ?
F16 C68 C67 119.35(12) . . ?
C69 C68 C67 124.68(14) . . ?
F17 C69 C70 120.14(14) . . ?
F17 C69 C68 120.41(15) . . ?
C70 C69 C68 119.44(15) . . ?
F18 C70 C71 120.50(16) . . ?
F18 C70 C69 120.70(16) . . ?
C71 C70 C69 118.80(14) . . ?
F19 C71 C70 119.71(15) . . ?
F19 C71 C72 120.22(16) . . ?
C70 C71 C72 120.07(15) . . ?
F20 C72 C67 121.10(13) . . ?
F20 C72 C71 115.11(13) . . ?
C67 C72 C71 123.78(15) . . ?
F21A C73A C74A 122.2(3) . . ?
F21A C73A C78A 117.7(3) . . ?
C74A C73A C78A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C77A C78A C73A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C73A C78A H78A 120.0 . . ?
F21B C73B C74B 116.4(5) . . ?
F21B C73B C78B 123.6(5) . . ?
C74B C73B C78B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C77B C78B C73B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C73B C78B H78B 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 P2 N1 C1 -163.22(13) . . . . ?
P1B P2 N1 C1 -156.07(18) . . . . ?
P1A P2 N1 C1 -169.30(18) . . . . ?
N2 P2 N1 P1B -7.14(10) . . . . ?
N2 P2 N1 P1A 6.09(10) . . . . ?
N1 P2 N2 C25 -156.94(14) . . . . ?
P1B P2 N2 C25 -164.05(18) . . . . ?
P1A P2 N2 C25 -150.85(18) . . . . ?
N1 P2 N2 P1A -6.09(10) . . . . ?
N1 P2 N2 P1B 7.11(10) . . . . ?
C25 N2 P1A N1 160.91(12) . . . . ?
P2 N2 P1A N1 5.80(9) . . . . ?
C25 N2 P1A P2 155.11(15) . . . . ?
C1 N1 P1A N2 164.38(12) . . . . ?
P2 N1 P1A N2 -5.82(9) . . . . ?
C1 N1 P1A P2 170.20(16) . . . . ?
C1 N1 P1B N2 165.96(12) . . . . ?
P2 N1 P1B N2 6.82(9) . . . . ?
C1 N1 P1B P2 159.15(15) . . . . ?
C25 N2 P1B N1 158.65(13) . . . . ?
P2 N2 P1B N1 -6.79(9) . . . . ?
C25 N2 P1B P2 165.45(16) . . . . ?
P2 N1 C1 C6 14.3(2) . . . . ?
P1B N1 C1 C6 -136.86(15) . . . . ?
P1A N1 C1 C6 -152.37(14) . . . . ?
P2 N1 C1 C2 -167.06(11) . . . . ?
P1B N1 C1 C2 41.80(19) . . . . ?
P1A N1 C1 C2 26.3(2) . . . . ?
C6 C1 C2 C3 1.1(2) . . . . ?
N1 C1 C2 C3 -177.52(13) . . . . ?
C6 C1 C2 C7 -177.05(13) . . . . ?
N1 C1 C2 C7 4.3(2) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C7 C2 C3 C4 176.88(15) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C4 C5 C6 C1 -1.7(2) . . . . ?
C4 C5 C6 C16 177.79(14) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
N1 C1 C6 C5 178.96(13) . . . . ?
C2 C1 C6 C16 -179.12(13) . . . . ?
N1 C1 C6 C16 -0.5(2) . . . . ?
C3 C2 C7 C8 -103.66(17) . . . . ?
C1 C2 C7 C8 74.47(18) . . . . ?
C3 C2 C7 C12 74.04(19) . . . . ?
C1 C2 C7 C12 -107.83(16) . . . . ?
C12 C7 C8 C9 0.6(2) . . . . ?
C2 C7 C8 C9 178.28(13) . . . . ?
C12 C7 C8 C13 -179.39(14) . . . . ?
C2 C7 C8 C13 -1.7(2) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C13 C8 C9 C10 -179.82(15) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C8 C9 C10 C14 -179.46(15) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C14 C10 C11 C12 178.64(16) . . . . ?
C10 C11 C12 C7 1.4(2) . . . . ?
C10 C11 C12 C15 -177.91(15) . . . . ?
C8 C7 C12 C11 -1.3(2) . . . . ?
C2 C7 C12 C11 -179.02(13) . . . . ?
C8 C7 C12 C15 177.92(14) . . . . ?
C2 C7 C12 C15 0.2(2) . . . . ?
C5 C6 C16 C21 76.45(18) . . . . ?
C1 C6 C16 C21 -104.09(16) . . . . ?
C5 C6 C16 C17 -101.33(16) . . . . ?
C1 C6 C16 C17 78.12(17) . . . . ?
C21 C16 C17 C18 -1.5(2) . . . . ?
C6 C16 C17 C18 176.31(12) . . . . ?
C21 C16 C17 C22 179.55(13) . . . . ?
C6 C16 C17 C22 -2.67(19) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C22 C17 C18 C19 178.20(14) . . . . ?
C17 C18 C19 C20 2.4(2) . . . . ?
C17 C18 C19 C23 -176.74(16) . . . . ?
C18 C19 C20 C21 -1.8(2) . . . . ?
C23 C19 C20 C21 177.34(17) . . . . ?
C19 C20 C21 C16 -0.4(2) . . . . ?
C19 C20 C21 C24 179.17(15) . . . . ?
C17 C16 C21 C20 2.0(2) . . . . ?
C6 C16 C21 C20 -175.73(13) . . . . ?
C17 C16 C21 C24 -177.51(14) . . . . ?
C6 C16 C21 C24 4.7(2) . . . . ?
P2 N2 C25 C26 11.8(2) . . . . ?
P1A N2 C25 C26 -133.57(15) . . . . ?
P1B N2 C25 C26 -148.36(15) . . . . ?
P2 N2 C25 C30 -169.93(11) . . . . ?
P1A N2 C25 C30 44.72(19) . . . . ?
P1B N2 C25 C30 29.9(2) . . . . ?
C30 C25 C26 C27 -3.1(2) . . . . ?
N2 C25 C26 C27 175.14(14) . . . . ?
C30 C25 C26 C31 175.85(13) . . . . ?
N2 C25 C26 C31 -5.9(2) . . . . ?
C25 C26 C27 C28 1.0(2) . . . . ?
C31 C26 C27 C28 -177.90(15) . . . . ?
C26 C27 C28 C29 1.2(3) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C29 C30 C25 -0.7(2) . . . . ?
C28 C29 C30 C40 176.19(15) . . . . ?
C26 C25 C30 C29 3.0(2) . . . . ?
N2 C25 C30 C29 -175.29(13) . . . . ?
C26 C25 C30 C40 -174.09(13) . . . . ?
N2 C25 C30 C40 7.65(19) . . . . ?
C27 C26 C31 C32 85.73(19) . . . . ?
C25 C26 C31 C32 -93.17(17) . . . . ?
C27 C26 C31 C36 -98.14(18) . . . . ?
C25 C26 C31 C36 82.97(18) . . . . ?
C36 C31 C32 C33 1.4(2) . . . . ?
C26 C31 C32 C33 177.54(13) . . . . ?
C36 C31 C32 C37 -178.36(15) . . . . ?
C26 C31 C32 C37 -2.2(2) . . . . ?
C31 C32 C33 C34 -0.8(2) . . . . ?
C37 C32 C33 C34 178.98(16) . . . . ?
C32 C33 C34 C35 -0.7(2) . . . . ?
C32 C33 C34 C38 177.89(16) . . . . ?
C33 C34 C35 C36 1.7(2) . . . . ?
C38 C34 C35 C36 -176.95(15) . . . . ?
C34 C35 C36 C31 -1.0(2) . . . . ?
C34 C35 C36 C39 177.88(15) . . . . ?
C32 C31 C36 C35 -0.5(2) . . . . ?
C26 C31 C36 C35 -176.62(13) . . . . ?
C32 C31 C36 C39 -179.44(14) . . . . ?
C26 C31 C36 C39 4.5(2) . . . . ?
C29 C30 C40 C41 77.34(19) . . . . ?
C25 C30 C40 C41 -105.75(16) . . . . ?
C29 C30 C40 C45 -105.00(17) . . . . ?
C25 C30 C40 C45 71.91(18) . . . . ?
C45 C40 C41 C42 -4.7(2) . . . . ?
C30 C40 C41 C42 172.92(12) . . . . ?
C45 C40 C41 C46 176.00(14) . . . . ?
C30 C40 C41 C46 -6.4(2) . . . . ?
C40 C41 C42 C43 2.8(2) . . . . ?
C46 C41 C42 C43 -177.88(14) . . . . ?
C41 C42 C43 C44 1.1(2) . . . . ?
C41 C42 C43 C47 -179.41(14) . . . . ?
C42 C43 C44 C45 -3.1(2) . . . . ?
C47 C43 C44 C45 177.37(15) . . . . ?
C43 C44 C45 C40 1.2(2) . . . . ?
C43 C44 C45 C48 -178.24(16) . . . . ?
C41 C40 C45 C44 2.8(2) . . . . ?
C30 C40 C45 C44 -174.91(13) . . . . ?
C41 C40 C45 C48 -177.78(15) . . . . ?
C30 C40 C45 C48 4.5(2) . . . . ?
C67 B1 C49 C50 -17.30(19) . . . . ?
C61 B1 C49 C50 -133.26(14) . . . . ?
C55 B1 C49 C50 106.45(15) . . . . ?
C67 B1 C49 C54 171.64(12) . . . . ?
C61 B1 C49 C54 55.67(17) . . . . ?
C55 B1 C49 C54 -64.62(15) . . . . ?
C54 C49 C50 F1 177.42(13) . . . . ?
B1 C49 C50 F1 5.8(2) . . . . ?
C54 C49 C50 C51 -2.0(2) . . . . ?
B1 C49 C50 C51 -173.56(14) . . . . ?
F1 C50 C51 F2 1.4(2) . . . . ?
C49 C50 C51 F2 -179.15(14) . . . . ?
F1 C50 C51 C52 -178.27(14) . . . . ?
C49 C50 C51 C52 1.2(2) . . . . ?
F2 C51 C52 F3 0.4(2) . . . . ?
C50 C51 C52 F3 -179.94(15) . . . . ?
F2 C51 C52 C53 -179.61(14) . . . . ?
C50 C51 C52 C53 0.1(2) . . . . ?
F3 C52 C53 F4 -0.3(2) . . . . ?
C51 C52 C53 F4 179.64(14) . . . . ?
F3 C52 C53 C54 179.73(14) . . . . ?
C51 C52 C53 C54 -0.3(2) . . . . ?
F4 C53 C54 F5 -1.0(2) . . . . ?
C52 C53 C54 F5 178.93(13) . . . . ?
F4 C53 C54 C49 179.36(13) . . . . ?
C52 C53 C54 C49 -0.7(2) . . . . ?
C50 C49 C54 F5 -177.86(12) . . . . ?
B1 C49 C54 F5 -5.69(19) . . . . ?
C50 C49 C54 C53 1.8(2) . . . . ?
B1 C49 C54 C53 173.93(13) . . . . ?
C67 B1 C55 C60 -135.55(14) . . . . ?
C61 B1 C55 C60 -20.56(18) . . . . ?
C49 B1 C55 C60 101.74(15) . . . . ?
C67 B1 C55 C56 54.28(17) . . . . ?
C61 B1 C55 C56 169.27(12) . . . . ?
C49 B1 C55 C56 -68.43(15) . . . . ?
C60 C55 C56 F6 -176.88(12) . . . . ?
B1 C55 C56 F6 -5.54(19) . . . . ?
C60 C55 C56 C57 2.2(2) . . . . ?
B1 C55 C56 C57 173.55(13) . . . . ?
F6 C56 C57 F7 -1.6(2) . . . . ?
C55 C56 C57 F7 179.30(13) . . . . ?
F6 C56 C57 C58 176.97(13) . . . . ?
C55 C56 C57 C58 -2.1(2) . . . . ?
F7 C57 C58 F8 0.8(2) . . . . ?
C56 C57 C58 F8 -177.74(13) . . . . ?
F7 C57 C58 C59 178.44(13) . . . . ?
C56 C57 C58 C59 -0.1(2) . . . . ?
F8 C58 C59 F9 2.0(2) . . . . ?
C57 C58 C59 F9 -175.61(13) . . . . ?
F8 C58 C59 C60 179.65(12) . . . . ?
C57 C58 C59 C60 2.1(2) . . . . ?
F9 C59 C60 F10 -2.78(19) . . . . ?
C58 C59 C60 F10 179.56(12) . . . . ?
F9 C59 C60 C55 175.71(13) . . . . ?
C58 C59 C60 C55 -1.9(2) . . . . ?
C56 C55 C60 F10 178.24(12) . . . . ?
B1 C55 C60 F10 7.5(2) . . . . ?
C56 C55 C60 C59 -0.2(2) . . . . ?
B1 C55 C60 C59 -170.90(13) . . . . ?
C67 B1 C61 C62 -110.46(14) . . . . ?
C55 B1 C61 C62 126.55(14) . . . . ?
C49 B1 C61 C62 12.21(19) . . . . ?
C67 B1 C61 C66 64.75(15) . . . . ?
C55 B1 C61 C66 -58.25(16) . . . . ?
C49 B1 C61 C66 -172.58(12) . . . . ?
C66 C61 C62 F11 -176.91(12) . . . . ?
B1 C61 C62 F11 -1.5(2) . . . . ?
C66 C61 C62 C63 3.0(2) . . . . ?
B1 C61 C62 C63 178.41(13) . . . . ?
F11 C62 C63 F12 -1.95(19) . . . . ?
C61 C62 C63 F12 178.13(13) . . . . ?
F11 C62 C63 C64 177.72(13) . . . . ?
C61 C62 C63 C64 -2.2(2) . . . . ?
F12 C63 C64 F13 0.3(2) . . . . ?
C62 C63 C64 F13 -179.37(13) . . . . ?
F12 C63 C64 C65 178.73(13) . . . . ?
C62 C63 C64 C65 -0.9(2) . . . . ?
F13 C64 C65 F14 2.1(2) . . . . ?
C63 C64 C65 F14 -176.29(13) . . . . ?
F13 C64 C65 C66 -178.65(13) . . . . ?
C63 C64 C65 C66 2.9(2) . . . . ?
F14 C65 C66 F15 -3.3(2) . . . . ?
C64 C65 C66 F15 177.47(12) . . . . ?
F14 C65 C66 C61 177.17(12) . . . . ?
C64 C65 C66 C61 -2.0(2) . . . . ?
C62 C61 C66 F15 179.63(12) . . . . ?
B1 C61 C66 F15 3.77(19) . . . . ?
C62 C61 C66 C65 -0.9(2) . . . . ?
B1 C61 C66 C65 -176.74(13) . . . . ?
C61 B1 C67 C72 -105.36(15) . . . . ?
C55 B1 C67 C72 15.3(2) . . . . ?
C49 B1 C67 C72 131.25(15) . . . . ?
C61 B1 C67 C68 66.72(15) . . . . ?
C55 B1 C67 C68 -172.58(12) . . . . ?
C49 B1 C67 C68 -56.68(17) . . . . ?
C72 C67 C68 F16 177.59(12) . . . . ?
B1 C67 C68 F16 4.45(19) . . . . ?
C72 C67 C68 C69 -2.1(2) . . . . ?
B1 C67 C68 C69 -175.23(13) . . . . ?
F16 C68 C69 F17 0.1(2) . . . . ?
C67 C68 C69 F17 179.78(13) . . . . ?
F16 C68 C69 C70 -179.04(13) . . . . ?
C67 C68 C69 C70 0.7(2) . . . . ?
F17 C69 C70 F18 1.5(2) . . . . ?
C68 C69 C70 F18 -179.39(14) . . . . ?
F17 C69 C70 C71 -177.96(14) . . . . ?
C68 C69 C70 C71 1.2(2) . . . . ?
F18 C70 C71 F19 -1.1(2) . . . . ?
C69 C70 C71 F19 178.32(15) . . . . ?
F18 C70 C71 C72 179.18(15) . . . . ?
C69 C70 C71 C72 -1.4(2) . . . . ?
C68 C67 C72 F20 -177.25(13) . . . . ?
B1 C67 C72 F20 -4.8(2) . . . . ?
C68 C67 C72 C71 1.9(2) . . . . ?
B1 C67 C72 C71 174.33(15) . . . . ?
F19 C71 C72 F20 -0.8(2) . . . . ?
C70 C71 C72 F20 178.93(15) . . . . ?
F19 C71 C72 C67 -179.92(15) . . . . ?
C70 C71 C72 C67 -0.2(3) . . . . ?
F21A C73A C74A C75A -177.0(6) . . . . ?
C78A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C76A 0.0 . . . . ?
C74A C75A C76A C77A 0.0 . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C73A 0.0 . . . . ?
F21A C73A C78A C77A 177.1(6) . . . . ?
C74A C73A C78A C77A 0.0 . . . . ?
F21B C73B C74B C75B 178.5(9) . . . . ?
C78B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
C76B C77B C78B C73B 0.0 . . . . ?
F21B C73B C78B C77B -178.4(9) . . . . ?
C74B C73B C78B C77B 0.0 . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_kblc02
_database_code_depnum_ccdc_archive 'CCDC 1976822'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H51 N5 P2'
_chemical_formula_sum            'C48 H51 N5 P2'
_chemical_formula_weight         759.87

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'

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

# 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                   16.4774(10)
_cell_length_b                   15.4422(10)
_cell_length_c                   16.5828(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.484(2)
_cell_angle_gamma                90
_cell_volume                     4218.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9346
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      32.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7253
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            245131
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13435
_reflns_number_gt                10942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+2.9412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13435
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.014
_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 0.51011(2) 0.78417(2) 0.32394(2) 0.01490(8) Uani 1 1 d . . . . .
P2 P 0.61324(2) 0.65652(2) 0.33934(2) 0.01969(8) Uani 1 1 d . . . . .
N1 N 0.57072(6) 0.73756(7) 0.39587(6) 0.01467(19) Uani 1 1 d . . . . .
N2 N 0.53901(7) 0.69611(7) 0.26872(6) 0.0158(2) Uani 1 1 d . . . . .
N3 N 0.58073(8) 0.86219(8) 0.28433(8) 0.0234(2) Uani 1 1 d . . . . .
N4 N 0.56072(9) 0.93845(9) 0.29146(8) 0.0271(3) Uani 1 1 d . . . . .
N5 N 0.54651(11) 1.01018(10) 0.29597(11) 0.0411(4) Uani 1 1 d . . . . .
C1 C 0.57609(7) 0.75088(8) 0.47998(7) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.65280(8) 0.74873(9) 0.51909(7) 0.0166(2) Uani 1 1 d . . . . .
C3 C 0.65822(9) 0.76118(12) 0.60226(8) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.7097 0.7580 0.6293 0.033 Uiso 1 1 calc R U . . .
C4 C 0.58947(10) 0.77820(13) 0.64613(9) 0.0315(4) Uani 1 1 d . . . . .
H4 H 0.5941 0.7886 0.7025 0.038 Uiso 1 1 calc R U . . .
C5 C 0.51406(9) 0.77996(11) 0.60736(8) 0.0246(3) Uani 1 1 d . . . . .
H5 H 0.4672 0.7920 0.6376 0.029 Uiso 1 1 calc R U . . .
C6 C 0.50567(8) 0.76429(9) 0.52459(8) 0.0167(2) Uani 1 1 d . . . . .
C7 C 0.72783(7) 0.73605(9) 0.47179(7) 0.0154(2) Uani 1 1 d . . . . .
C8 C 0.76208(8) 0.80772(9) 0.43303(8) 0.0170(2) Uani 1 1 d . . . . .
C9 C 0.82968(8) 0.79615(10) 0.38568(8) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.8519 0.8446 0.3586 0.024 Uiso 1 1 calc R U . . .
C10 C 0.86553(8) 0.71501(10) 0.37709(8) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.83235(8) 0.64522(10) 0.41772(9) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.8569 0.5898 0.4131 0.026 Uiso 1 1 calc R U . . .
C12 C 0.76400(8) 0.65422(9) 0.46519(8) 0.0181(2) Uani 1 1 d . . . . .
C13 C 0.72713(10) 0.89692(10) 0.44334(10) 0.0253(3) Uani 1 1 d . . . . .
H13A H 0.7575 0.9384 0.4111 0.038 Uiso 1 1 calc R U . . .
H13B H 0.7311 0.9135 0.5004 0.038 Uiso 1 1 calc R U . . .
H13C H 0.6700 0.8970 0.4253 0.038 Uiso 1 1 calc R U . . .
C14 C 0.94065(10) 0.70468(13) 0.32791(10) 0.0335(4) Uani 1 1 d . . . . .
H14A H 0.9363 0.6516 0.2957 0.050 Uiso 1 1 calc R U . . .
H14B H 0.9885 0.7011 0.3641 0.050 Uiso 1 1 calc R U . . .
H14C H 0.9460 0.7546 0.2920 0.050 Uiso 1 1 calc R U . . .
C15 C 0.73130(10) 0.57610(10) 0.50777(10) 0.0284(3) Uani 1 1 d . . . . .
H15A H 0.6724 0.5820 0.5129 0.043 Uiso 1 1 calc R U . . .
H15B H 0.7570 0.5715 0.5615 0.043 Uiso 1 1 calc R U . . .
H15C H 0.7431 0.5239 0.4766 0.043 Uiso 1 1 calc R U . . .
C16 C 0.42196(8) 0.75765(9) 0.48844(8) 0.0184(2) Uani 1 1 d . . . . .
C17 C 0.38986(9) 0.67543(10) 0.46964(9) 0.0227(3) Uani 1 1 d . . . . .
C18 C 0.30919(10) 0.66942(13) 0.44245(10) 0.0315(4) Uani 1 1 d . . . . .
H18 H 0.2875 0.6141 0.4291 0.038 Uiso 1 1 calc R U . . .
C19 C 0.26005(10) 0.74130(15) 0.43440(10) 0.0358(4) Uani 1 1 d . . . . .
C20 C 0.29337(10) 0.82204(14) 0.45133(10) 0.0334(4) Uani 1 1 d . . . . .
H20 H 0.2604 0.8721 0.4448 0.040 Uiso 1 1 calc R U . . .
C21 C 0.37410(9) 0.83172(11) 0.47764(9) 0.0249(3) Uani 1 1 d . . . . .
C22 C 0.43989(11) 0.59425(11) 0.47906(11) 0.0311(3) Uani 1 1 d . . . . .
H22A H 0.4054 0.5436 0.4688 0.047 Uiso 1 1 calc R U . . .
H22B H 0.4629 0.5913 0.5341 0.047 Uiso 1 1 calc R U . . .
H22C H 0.4839 0.5951 0.4405 0.047 Uiso 1 1 calc R U . . .
C23 C 0.17165(11) 0.7320(2) 0.40825(14) 0.0565(7) Uani 1 1 d . . . . .
H23A H 0.1548 0.7829 0.3767 0.085 Uiso 1 1 calc R U . . .
H23B H 0.1381 0.7273 0.4560 0.085 Uiso 1 1 calc R U . . .
H23C H 0.1648 0.6798 0.3751 0.085 Uiso 1 1 calc R U . . .
C24 C 0.40921(12) 0.92043(11) 0.49123(12) 0.0354(4) Uani 1 1 d . . . . .
H24A H 0.4613 0.9248 0.4643 0.053 Uiso 1 1 calc R U . . .
H24B H 0.4176 0.9303 0.5492 0.053 Uiso 1 1 calc R U . . .
H24C H 0.3716 0.9640 0.4691 0.053 Uiso 1 1 calc R U . . .
C25 C 0.52805(8) 0.67652(8) 0.18618(7) 0.0165(2) Uani 1 1 d . . . . .
C26 C 0.47685(8) 0.72662(9) 0.13480(8) 0.0186(2) Uani 1 1 d . . . . .
C27 C 0.46858(10) 0.70413(11) 0.05340(9) 0.0268(3) Uani 1 1 d . . . . .
H27 H 0.4342 0.7380 0.0190 0.032 Uiso 1 1 calc R U . . .
C28 C 0.50887(12) 0.63423(12) 0.02155(9) 0.0329(4) Uani 1 1 d . . . . .
H28 H 0.5036 0.6210 -0.0343 0.039 Uiso 1 1 calc R U . . .
C29 C 0.55724(11) 0.58358(11) 0.07242(9) 0.0291(3) Uani 1 1 d . . . . .
H29 H 0.5843 0.5347 0.0511 0.035 Uiso 1 1 calc R U . . .
C30 C 0.56692(9) 0.60303(9) 0.15431(8) 0.0206(3) Uani 1 1 d . . . . .
C31 C 0.42650(8) 0.79981(9) 0.16429(8) 0.0182(2) Uani 1 1 d . . . . .
C32 C 0.44466(9) 0.88598(10) 0.14389(9) 0.0243(3) Uani 1 1 d . . . . .
C33 C 0.39602(11) 0.95202(10) 0.17282(11) 0.0319(3) Uani 1 1 d . . . . .
H33 H 0.4090 1.0103 0.1603 0.038 Uiso 1 1 calc R U . . .
C34 C 0.32908(11) 0.93539(11) 0.21942(11) 0.0331(4) Uani 1 1 d . . . . .
C35 C 0.30975(9) 0.84978(11) 0.23608(10) 0.0270(3) Uani 1 1 d . . . . .
H35 H 0.2630 0.8374 0.2665 0.032 Uiso 1 1 calc R U . . .
C36 C 0.35750(8) 0.78167(9) 0.20911(8) 0.0199(3) Uani 1 1 d . . . . .
C37 C 0.51591(11) 0.90750(12) 0.09252(11) 0.0342(4) Uani 1 1 d . . . . .
H37A H 0.5027 0.8934 0.0361 0.051 Uiso 1 1 calc R U . . .
H37B H 0.5632 0.8737 0.1108 0.051 Uiso 1 1 calc R U . . .
H37C H 0.5282 0.9694 0.0972 0.051 Uiso 1 1 calc R U . . .
C38 C 0.27793(16) 1.00823(15) 0.25137(17) 0.0543(6) Uani 1 1 d . . . . .
H38A H 0.2422 1.0304 0.2080 0.081 Uiso 1 1 calc R U . . .
H38B H 0.3134 1.0549 0.2714 0.081 Uiso 1 1 calc R U . . .
H38C H 0.2451 0.9867 0.2955 0.081 Uiso 1 1 calc R U . . .
C39 C 0.33541(9) 0.69010(10) 0.22973(10) 0.0251(3) Uani 1 1 d . . . . .
H39A H 0.3363 0.6544 0.1809 0.038 Uiso 1 1 calc R U . . .
H39B H 0.2809 0.6889 0.2520 0.038 Uiso 1 1 calc R U . . .
H39C H 0.3746 0.6673 0.2698 0.038 Uiso 1 1 calc R U . . .
C40 C 0.61432(9) 0.54227(9) 0.20736(8) 0.0200(3) Uani 1 1 d . . . . .
C41 C 0.57262(9) 0.47707(9) 0.24908(9) 0.0231(3) Uani 1 1 d . . . . .
C42 C 0.61683(10) 0.41926(9) 0.29703(9) 0.0255(3) Uani 1 1 d . . . . .
H42 H 0.5888 0.3751 0.3249 0.031 Uiso 1 1 calc R U . . .
C43 C 0.70085(10) 0.42406(9) 0.30539(9) 0.0249(3) Uani 1 1 d . . . . .
C44 C 0.74088(10) 0.48907(10) 0.26416(9) 0.0242(3) Uani 1 1 d . . . . .
H44 H 0.7982 0.4936 0.2701 0.029 Uiso 1 1 calc R U . . .
C45 C 0.69934(9) 0.54775(9) 0.21429(8) 0.0211(3) Uani 1 1 d . . . . .
C46 C 0.48162(11) 0.47072(12) 0.24367(12) 0.0351(4) Uani 1 1 d . . . . .
H46A H 0.4640 0.4649 0.1870 0.053 Uiso 1 1 calc R U . . .
H46B H 0.4577 0.5231 0.2664 0.053 Uiso 1 1 calc R U . . .
H46C H 0.4638 0.4200 0.2740 0.053 Uiso 1 1 calc R U . . .
C47 C 0.74851(12) 0.35981(12) 0.35600(11) 0.0352(4) Uani 1 1 d . . . . .
H47A H 0.7877 0.3300 0.3223 0.053 Uiso 1 1 calc R U . . .
H47B H 0.7113 0.3174 0.3788 0.053 Uiso 1 1 calc R U . . .
H47C H 0.7775 0.3903 0.3998 0.053 Uiso 1 1 calc R U . . .
C48 C 0.74678(10) 0.61510(10) 0.16924(10) 0.0290(3) Uani 1 1 d . . . . .
H48A H 0.7659 0.5902 0.1188 0.043 Uiso 1 1 calc R U . . .
H48B H 0.7935 0.6339 0.2026 0.043 Uiso 1 1 calc R U . . .
H48C H 0.7118 0.6650 0.1571 0.043 Uiso 1 1 calc R U . . .
H1 H 0.6782(12) 0.6972(13) 0.3075(12) 0.027(5) Uiso 1 1 d . . . . .


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

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6961(11) . ?
P1 N2 1.7138(11) . ?
P1 N3 1.8100(13) . ?
P1 P2 2.6109(5) . ?
P2 N1 1.7233(11) . ?
P2 N2 1.7797(11) . ?
P2 H1 1.36(2) . ?
N1 C1 1.4104(15) . ?
N2 C25 1.4088(16) . ?
N3 N4 1.2293(19) . ?
N4 N5 1.135(2) . ?
C1 C2 1.4060(17) . ?
C1 C6 1.4076(17) . ?
C2 C3 1.3931(18) . ?
C2 C7 1.4940(18) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3971(18) . ?
C5 H5 0.9500 . ?
C6 C16 1.4932(18) . ?
C7 C12 1.4025(18) . ?
C7 C8 1.4055(18) . ?
C8 C9 1.3908(19) . ?
C8 C13 1.504(2) . ?
C9 C10 1.394(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 C14 1.508(2) . ?
C11 C12 1.398(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.505(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.396(2) . ?
C17 C22 1.506(2) . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 C23 1.516(2) . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.502(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 1.4125(19) . ?
C25 C26 1.4139(18) . ?
C26 C27 1.3970(19) . ?
C26 C31 1.492(2) . ?
C27 C28 1.380(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3959(19) . ?
C29 H29 0.9500 . ?
C30 C40 1.493(2) . ?
C31 C36 1.403(2) . ?
C31 C32 1.4071(19) . ?
C32 C33 1.390(2) . ?
C32 C37 1.505(2) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 C38 1.510(3) . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.502(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 C45 1.405(2) . ?
C40 C41 1.410(2) . ?
C41 C42 1.389(2) . ?
C41 C46 1.503(2) . ?
C42 C43 1.390(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 C47 1.507(2) . ?
C44 C45 1.394(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.510(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 . ?

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 82.66(5) . . ?
N1 P1 N3 99.51(6) . . ?
N2 P1 N3 98.29(6) . . ?
N1 P1 P2 40.61(4) . . ?
N2 P1 P2 42.61(4) . . ?
N3 P1 P2 96.61(5) . . ?
N1 P2 N2 79.99(5) . . ?
N1 P2 P1 39.84(4) . . ?
N2 P2 P1 40.69(4) . . ?
N1 P2 H1 102.2(9) . . ?
N2 P2 H1 96.9(8) . . ?
P1 P2 H1 97.5(9) . . ?
C1 N1 P1 130.87(9) . . ?
C1 N1 P2 128.89(9) . . ?
P1 N1 P2 99.55(5) . . ?
C25 N2 P1 131.23(9) . . ?
C25 N2 P2 129.36(9) . . ?
P1 N2 P2 96.71(5) . . ?
N4 N3 P1 115.23(11) . . ?
N5 N4 N3 175.89(18) . . ?
C2 C1 C6 120.30(11) . . ?
C2 C1 N1 119.04(11) . . ?
C6 C1 N1 120.65(11) . . ?
C3 C2 C1 119.16(12) . . ?
C3 C2 C7 120.34(12) . . ?
C1 C2 C7 120.48(11) . . ?
C4 C3 C2 120.87(13) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.70(13) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.18(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.67(12) . . ?
C5 C6 C16 118.24(12) . . ?
C1 C6 C16 122.99(11) . . ?
C12 C7 C8 119.82(12) . . ?
C12 C7 C2 121.21(12) . . ?
C8 C7 C2 118.97(12) . . ?
C9 C8 C7 119.60(12) . . ?
C9 C8 C13 119.75(12) . . ?
C7 C8 C13 120.63(12) . . ?
C8 C9 C10 121.38(13) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.31(13) . . ?
C11 C10 C14 121.23(14) . . ?
C9 C10 C14 120.41(14) . . ?
C10 C11 C12 121.89(13) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.94(12) . . ?
C11 C12 C15 119.21(13) . . ?
C7 C12 C15 121.85(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.15(13) . . ?
C21 C16 C6 120.49(13) . . ?
C17 C16 C6 119.27(13) . . ?
C18 C17 C16 118.75(15) . . ?
C18 C17 C22 119.49(15) . . ?
C16 C17 C22 121.76(13) . . ?
C19 C18 C17 122.00(16) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.39(15) . . ?
C18 C19 C23 120.6(2) . . ?
C20 C19 C23 121.0(2) . . ?
C19 C20 C21 121.84(16) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.80(15) . . ?
C20 C21 C24 120.29(15) . . ?
C16 C21 C24 120.88(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 . . ?
N2 C25 C30 119.22(11) . . ?
N2 C25 C26 121.84(12) . . ?
C30 C25 C26 118.91(12) . . ?
C27 C26 C25 119.21(13) . . ?
C27 C26 C31 117.64(12) . . ?
C25 C26 C31 123.03(12) . . ?
C28 C27 C26 121.91(14) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.88(14) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C30 121.31(15) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 119.70(13) . . ?
C29 C30 C40 118.87(13) . . ?
C25 C30 C40 121.32(12) . . ?
C36 C31 C32 119.78(13) . . ?
C36 C31 C26 119.19(12) . . ?
C32 C31 C26 120.93(13) . . ?
C33 C32 C31 118.85(15) . . ?
C33 C32 C37 119.90(14) . . ?
C31 C32 C37 121.25(15) . . ?
C34 C33 C32 122.03(15) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 118.47(15) . . ?
C33 C34 C38 121.12(18) . . ?
C35 C34 C38 120.41(19) . . ?
C34 C35 C36 121.33(15) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 119.43(13) . . ?
C35 C36 C39 119.69(14) . . ?
C31 C36 C39 120.88(13) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.01(13) . . ?
C45 C40 C30 121.04(13) . . ?
C41 C40 C30 118.92(13) . . ?
C42 C41 C40 118.98(14) . . ?
C42 C41 C46 119.99(14) . . ?
C40 C41 C46 121.02(14) . . ?
C41 C42 C43 121.95(14) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 118.25(14) . . ?
C42 C43 C47 121.59(15) . . ?
C44 C43 C47 120.14(15) . . ?
C43 C44 C45 121.94(15) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C40 118.84(13) . . ?
C44 C45 C48 119.24(14) . . ?
C40 C45 C48 121.92(13) . . ?
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 -162.80(12) . . . . ?
N3 P1 N1 C1 99.97(12) . . . . ?
P2 P1 N1 C1 -170.95(15) . . . . ?
N2 P1 N1 P2 8.15(6) . . . . ?
N3 P1 N1 P2 -89.08(6) . . . . ?
N2 P2 N1 C1 163.31(12) . . . . ?
P1 P2 N1 C1 171.21(15) . . . . ?
N2 P2 N1 P1 -7.90(6) . . . . ?
N1 P1 N2 C25 -170.02(13) . . . . ?
N3 P1 N2 C25 -71.42(13) . . . . ?
P2 P1 N2 C25 -162.19(16) . . . . ?
N1 P1 N2 P2 -7.84(6) . . . . ?
N3 P1 N2 P2 90.77(6) . . . . ?
N1 P2 N2 C25 170.45(13) . . . . ?
P1 P2 N2 C25 162.69(15) . . . . ?
N1 P2 N2 P1 7.77(6) . . . . ?
N1 P1 N3 N4 -118.30(11) . . . . ?
N2 P1 N3 N4 157.81(11) . . . . ?
P2 P1 N3 N4 -159.23(11) . . . . ?
P1 N1 C1 C2 -142.25(11) . . . . ?
P2 N1 C1 C2 49.24(17) . . . . ?
P1 N1 C1 C6 39.11(18) . . . . ?
P2 N1 C1 C6 -129.39(12) . . . . ?
C6 C1 C2 C3 -0.9(2) . . . . ?
N1 C1 C2 C3 -179.49(13) . . . . ?
C6 C1 C2 C7 -178.94(12) . . . . ?
N1 C1 C2 C7 2.42(19) . . . . ?
C1 C2 C3 C4 -2.0(2) . . . . ?
C7 C2 C3 C4 176.10(16) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 -3.2(2) . . . . ?
C4 C5 C6 C16 173.43(15) . . . . ?
C2 C1 C6 C5 3.4(2) . . . . ?
N1 C1 C6 C5 -177.98(13) . . . . ?
C2 C1 C6 C16 -173.07(13) . . . . ?
N1 C1 C6 C16 5.5(2) . . . . ?
C3 C2 C7 C12 84.05(18) . . . . ?
C1 C2 C7 C12 -97.89(15) . . . . ?
C3 C2 C7 C8 -96.33(16) . . . . ?
C1 C2 C7 C8 81.73(16) . . . . ?
C12 C7 C8 C9 2.64(18) . . . . ?
C2 C7 C8 C9 -176.98(12) . . . . ?
C12 C7 C8 C13 -176.38(12) . . . . ?
C2 C7 C8 C13 3.99(18) . . . . ?
C7 C8 C9 C10 -1.39(19) . . . . ?
C13 C8 C9 C10 177.64(13) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C8 C9 C10 C14 -177.73(13) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C14 C10 C11 C12 178.34(13) . . . . ?
C10 C11 C12 C7 0.1(2) . . . . ?
C10 C11 C12 C15 -179.82(13) . . . . ?
C8 C7 C12 C11 -2.02(19) . . . . ?
C2 C7 C12 C11 177.60(12) . . . . ?
C8 C7 C12 C15 177.93(12) . . . . ?
C2 C7 C12 C15 -2.45(19) . . . . ?
C5 C6 C16 C21 73.57(18) . . . . ?
C1 C6 C16 C21 -109.94(16) . . . . ?
C5 C6 C16 C17 -102.76(16) . . . . ?
C1 C6 C16 C17 73.72(18) . . . . ?
C21 C16 C17 C18 -1.8(2) . . . . ?
C6 C16 C17 C18 174.52(13) . . . . ?
C21 C16 C17 C22 178.91(14) . . . . ?
C6 C16 C17 C22 -4.7(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C22 C17 C18 C19 178.54(15) . . . . ?
C17 C18 C19 C20 2.3(2) . . . . ?
C17 C18 C19 C23 -177.27(16) . . . . ?
C18 C19 C20 C21 -1.4(2) . . . . ?
C23 C19 C20 C21 178.21(17) . . . . ?
C19 C20 C21 C16 -1.1(2) . . . . ?
C19 C20 C21 C24 176.83(16) . . . . ?
C17 C16 C21 C20 2.7(2) . . . . ?
C6 C16 C21 C20 -173.58(13) . . . . ?
C17 C16 C21 C24 -175.22(14) . . . . ?
C6 C16 C21 C24 8.5(2) . . . . ?
P1 N2 C25 C30 172.47(11) . . . . ?
P2 N2 C25 C30 15.61(19) . . . . ?
P1 N2 C25 C26 -9.8(2) . . . . ?
P2 N2 C25 C26 -166.69(10) . . . . ?
N2 C25 C26 C27 179.83(13) . . . . ?
C30 C25 C26 C27 -2.5(2) . . . . ?
N2 C25 C26 C31 -4.2(2) . . . . ?
C30 C25 C26 C31 173.52(13) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C31 C26 C27 C28 -176.10(15) . . . . ?
C26 C27 C28 C29 1.8(3) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C28 C29 C30 C25 -1.1(2) . . . . ?
C28 C29 C30 C40 175.17(16) . . . . ?
N2 C25 C30 C29 -179.26(14) . . . . ?
C26 C25 C30 C29 3.0(2) . . . . ?
N2 C25 C30 C40 4.5(2) . . . . ?
C26 C25 C30 C40 -173.26(13) . . . . ?
C27 C26 C31 C36 103.15(16) . . . . ?
C25 C26 C31 C36 -72.89(17) . . . . ?
C27 C26 C31 C32 -73.20(18) . . . . ?
C25 C26 C31 C32 110.76(15) . . . . ?
C36 C31 C32 C33 3.7(2) . . . . ?
C26 C31 C32 C33 -179.98(13) . . . . ?
C36 C31 C32 C37 -177.05(13) . . . . ?
C26 C31 C32 C37 -0.7(2) . . . . ?
C31 C32 C33 C34 -1.6(2) . . . . ?
C37 C32 C33 C34 179.10(15) . . . . ?
C32 C33 C34 C35 -1.2(2) . . . . ?
C32 C33 C34 C38 178.96(17) . . . . ?
C33 C34 C35 C36 2.0(2) . . . . ?
C38 C34 C35 C36 -178.14(17) . . . . ?
C34 C35 C36 C31 0.0(2) . . . . ?
C34 C35 C36 C39 178.85(14) . . . . ?
C32 C31 C36 C35 -2.92(19) . . . . ?
C26 C31 C36 C35 -179.32(12) . . . . ?
C32 C31 C36 C39 178.28(13) . . . . ?
C26 C31 C36 C39 1.88(19) . . . . ?
C29 C30 C40 C45 84.80(18) . . . . ?
C25 C30 C40 C45 -98.94(16) . . . . ?
C29 C30 C40 C41 -93.38(17) . . . . ?
C25 C30 C40 C41 82.87(17) . . . . ?
C45 C40 C41 C42 0.3(2) . . . . ?
C30 C40 C41 C42 178.55(12) . . . . ?
C45 C40 C41 C46 179.04(14) . . . . ?
C30 C40 C41 C46 -2.8(2) . . . . ?
C40 C41 C42 C43 0.3(2) . . . . ?
C46 C41 C42 C43 -178.39(15) . . . . ?
C41 C42 C43 C44 0.0(2) . . . . ?
C41 C42 C43 C47 -178.56(14) . . . . ?
C42 C43 C44 C45 -1.1(2) . . . . ?
C47 C43 C44 C45 177.53(14) . . . . ?
C43 C44 C45 C40 1.7(2) . . . . ?
C43 C44 C45 C48 -178.13(14) . . . . ?
C41 C40 C45 C44 -1.3(2) . . . . ?
C30 C40 C45 C44 -179.51(12) . . . . ?
C41 C40 C45 C48 178.53(13) . . . . ?
C30 C40 C45 C48 0.4(2) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.062

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_kbhm22b
_database_code_depnum_ccdc_archive 'CCDC 2014417'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H51 N2 O P3'
_chemical_formula_sum            'C49 H51 N2 O P3'
_chemical_formula_weight         776.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   12.6722(11)
_cell_length_b                   20.9488(19)
_cell_length_c                   16.0188(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.781(3)
_cell_angle_gamma                90
_cell_volume                     4092.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6346
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      23.72

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.185
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_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            69830
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.668
_diffrn_reflns_theta_max         28.498
_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             10351
_reflns_number_gt                6777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

# REFINEMENT DATA 

_refine_special_details          
;
 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)+(0.0519P)²+2.1520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10351
_refine_ls_number_parameters     595
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002

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

# 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
P1A P 0.38981(7) 0.31954(3) 0.33683(6) 0.0209(2) Uani 0.896(3) 1 d D U P A 1
P2A P 0.56203(6) 0.24670(3) 0.37007(6) 0.0222(2) Uani 0.896(3) 1 d D U P A 1
P3A P 0.64105(19) 0.30931(11) 0.47875(14) 0.0302(5) Uani 0.502(3) 1 d D U P A 1
C49A C 0.5470(6) 0.3668(4) 0.4728(5) 0.0223(13) Uani 0.502(3) 1 d D U P A 1
O1A O 0.4448(3) 0.37267(16) 0.4083(2) 0.0222(7) Uani 0.502(3) 1 d D U P A 1
P3B P 0.4839(2) 0.39243(10) 0.43914(15) 0.0296(6) Uani 0.362(3) 1 d D U P B 2
C49B C 0.6035(6) 0.3543(3) 0.4768(4) 0.0245(13) Uani 0.362(3) 1 d D U P B 2
O1B O 0.6338(7) 0.2925(4) 0.4519(5) 0.0361(18) Uani 0.362(3) 1 d D U P B 2
P1C P 0.5347(7) 0.2316(4) 0.3376(5) 0.0368(19) Uiso 0.104(3) 1 d D U P A 3
P2C P 0.4185(6) 0.3264(4) 0.3698(6) 0.0369(18) Uiso 0.104(3) 1 d D U P A 3
P3C P 0.5560(10) 0.3562(5) 0.4797(8) 0.048(3) Uiso 0.137(2) 1 d D U P A 3
C49C C 0.6402(18) 0.2933(10) 0.4884(14) 0.035(3) Uiso 0.137(2) 1 d D U P A 3
O1C O 0.6294(9) 0.2405(6) 0.4303(7) 0.045(2) Uiso 0.137(2) 1 d D U P A 3
N1 N 0.43194(14) 0.24759(8) 0.38541(11) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.50158(14) 0.30506(8) 0.29390(11) 0.0207(4) Uani 1 1 d . . . . .
C1 C 0.37570(16) 0.20113(9) 0.42123(13) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.37729(17) 0.13709(10) 0.39542(13) 0.0221(4) Uani 1 1 d . . . . .
C3 C 0.32402(18) 0.09117(10) 0.43254(14) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.3271 0.0476 0.4170 0.031 Uiso 1 1 calc R U . . .
C4 C 0.26690(18) 0.10797(10) 0.49157(14) 0.0282(5) Uani 1 1 d . . . . .
H4 H 0.2315 0.0762 0.5166 0.034 Uiso 1 1 calc R U . . .
C5 C 0.26178(18) 0.17154(10) 0.51378(14) 0.0248(5) Uani 1 1 d . . . . .
H5 H 0.2211 0.1832 0.5532 0.030 Uiso 1 1 calc R U . . .
C6 C 0.31510(16) 0.21887(9) 0.47948(13) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.42181(18) 0.11715(9) 0.32213(13) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.35694(17) 0.12889(10) 0.23711(14) 0.0237(4) Uani 1 1 d . . . . .
C9 C 0.39125(19) 0.10523(10) 0.16757(14) 0.0268(5) Uani 1 1 d . . . . .
H9 H 0.3474 0.1128 0.1101 0.032 Uiso 1 1 calc R U . . .
C10 C 0.48813(18) 0.07081(10) 0.18010(14) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.55127(18) 0.06087(10) 0.26449(14) 0.0268(5) Uani 1 1 d . . . . .
H11 H 0.6183 0.0381 0.2737 0.032 Uiso 1 1 calc R U . . .
C12 C 0.52011(18) 0.08302(10) 0.33595(14) 0.0254(5) Uani 1 1 d . . . . .
C13 C 0.25102(19) 0.16596(12) 0.22038(15) 0.0317(5) Uani 1 1 d . . . . .
H13A H 0.2674 0.2114 0.2318 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2082 0.1503 0.2587 0.048 Uiso 1 1 calc R U . . .
H13C H 0.2088 0.1603 0.1598 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5241(2) 0.04507(12) 0.10440(16) 0.0361(6) Uani 1 1 d . . . . .
H14A H 0.5765 0.0747 0.0902 0.054 Uiso 1 1 calc R U . . .
H14B H 0.4601 0.0404 0.0541 0.054 Uiso 1 1 calc R U . . .
H14C H 0.5590 0.0034 0.1197 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5931(2) 0.07102(12) 0.42602(15) 0.0368(6) Uani 1 1 d . . . . .
H15A H 0.5491 0.0541 0.4627 0.055 Uiso 1 1 calc R U . . .
H15B H 0.6276 0.1112 0.4507 0.055 Uiso 1 1 calc R U . . .
H15C H 0.6500 0.0401 0.4232 0.055 Uiso 1 1 calc R U . . .
C16 C 0.30264(17) 0.28730(9) 0.50169(14) 0.0216(4) Uani 1 1 d . . . . .
C17 C 0.37207(17) 0.31377(10) 0.57766(14) 0.0240(4) Uani 1 1 d . . . . .
C18 C 0.36176(19) 0.37811(10) 0.59460(15) 0.0297(5) Uani 1 1 d . . . . .
H18 H 0.4084 0.3961 0.6459 0.036 Uiso 1 1 calc R U . . .
C19 C 0.28534(19) 0.41694(10) 0.53885(17) 0.0323(5) Uani 1 1 d . . . . .
C20 C 0.21344(19) 0.38927(11) 0.46688(16) 0.0310(5) Uani 1 1 d . . . . .
H20 H 0.1585 0.4150 0.4298 0.037 Uiso 1 1 calc R U . . .
C21 C 0.21974(17) 0.32444(10) 0.44746(14) 0.0252(5) Uani 1 1 d . . . . .
C22 C 0.45639(19) 0.27373(11) 0.64052(15) 0.0325(5) Uani 1 1 d . . . . .
H22A H 0.5012 0.3012 0.6861 0.049 Uiso 1 1 calc R U . . .
H22B H 0.5036 0.2525 0.6096 0.049 Uiso 1 1 calc R U . . .
H22C H 0.4192 0.2415 0.6667 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2831(2) 0.48800(11) 0.5552(2) 0.0479(7) Uani 1 1 d . . . . .
H23A H 0.3441 0.5086 0.5389 0.072 Uiso 1 1 calc R U . . .
H23B H 0.2902 0.4956 0.6168 0.072 Uiso 1 1 calc R U . . .
H23C H 0.2136 0.5058 0.5204 0.072 Uiso 1 1 calc R U . . .
C24 C 0.13794(19) 0.29666(12) 0.36894(15) 0.0329(5) Uani 1 1 d . . . . .
H24A H 0.1658 0.3015 0.3179 0.049 Uiso 1 1 calc R U . . .
H24B H 0.0679 0.3192 0.3592 0.049 Uiso 1 1 calc R U . . .
H24C H 0.1271 0.2513 0.3788 0.049 Uiso 1 1 calc R U . . .
C25 C 0.55247(17) 0.35092(9) 0.25279(13) 0.0212(4) Uani 1 1 d . . . . .
C26 C 0.48986(18) 0.40281(10) 0.20915(13) 0.0245(5) Uani 1 1 d . . . . .
C27 C 0.5402(2) 0.44941(11) 0.17124(15) 0.0317(5) Uani 1 1 d . . . . .
H27 H 0.4982 0.4846 0.1427 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6501(2) 0.44537(11) 0.17437(16) 0.0335(5) Uani 1 1 d . . . . .
H28 H 0.6841 0.4783 0.1501 0.040 Uiso 1 1 calc R U . . .
C29 C 0.70994(19) 0.39307(10) 0.21303(15) 0.0299(5) Uani 1 1 d . . . . .
H29 H 0.7847 0.3896 0.2132 0.036 Uiso 1 1 calc R U . . .
C30 C 0.66300(18) 0.34502(10) 0.25208(14) 0.0235(4) Uani 1 1 d . . . . .
C31 C 0.36903(18) 0.40645(10) 0.19774(14) 0.0248(5) Uani 1 1 d . . . . .
C32 C 0.30004(19) 0.36210(11) 0.14277(14) 0.0283(5) Uani 1 1 d . . . . .
C33 C 0.18847(19) 0.36318(11) 0.13574(15) 0.0311(5) Uani 1 1 d . . . . .
H33 H 0.1422 0.3329 0.0992 0.037 Uiso 1 1 calc R U . . .
C34 C 0.14241(18) 0.40696(11) 0.18022(15) 0.0303(5) Uani 1 1 d . . . . .
C35 C 0.21033(19) 0.45216(10) 0.23125(15) 0.0295(5) Uani 1 1 d . . . . .
H35 H 0.1794 0.4831 0.2610 0.035 Uiso 1 1 calc R U . . .
C36 C 0.32330(18) 0.45326(10) 0.24007(14) 0.0271(5) Uani 1 1 d . . . . .
C37 C 0.3450(2) 0.31358(13) 0.09229(16) 0.0408(6) Uani 1 1 d . . . . .
H37A H 0.3721 0.2765 0.1292 0.061 Uiso 1 1 calc R U . . .
H37B H 0.4052 0.3326 0.0733 0.061 Uiso 1 1 calc R U . . .
H37C H 0.2868 0.3000 0.0415 0.061 Uiso 1 1 calc R U . . .
C38 C 0.02096(19) 0.40552(12) 0.17254(19) 0.0423(6) Uani 1 1 d . . . . .
H38A H -0.0196 0.4216 0.1154 0.063 Uiso 1 1 calc R U . . .
H38B H 0.0054 0.4325 0.2178 0.063 Uiso 1 1 calc R U . . .
H38C H -0.0017 0.3616 0.1795 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3918(2) 0.50468(12) 0.29468(19) 0.0437(7) Uani 1 1 d . . . . .
H39A H 0.4018 0.5399 0.2573 0.065 Uiso 1 1 calc R U . . .
H39B H 0.4636 0.4871 0.3254 0.065 Uiso 1 1 calc R U . . .
H39C H 0.3547 0.5205 0.3369 0.065 Uiso 1 1 calc R U . . .
C40A C 0.7325(4) 0.28792(18) 0.2882(3) 0.0213(7) Uani 0.880(18) 1 d D U P C 1
C41A C 0.7108(5) 0.2295(2) 0.2429(4) 0.0267(7) Uani 0.880(18) 1 d D . P C 1
C42A C 0.7768(6) 0.1768(2) 0.2752(5) 0.0324(9) Uani 0.880(18) 1 d D . P C 1
H42A H 0.7623 0.1375 0.2446 0.039 Uiso 0.880(18) 1 calc R U P C 1
C43A C 0.8625(5) 0.1797(2) 0.3503(4) 0.0350(11) Uani 0.880(18) 1 d D . P C 1
C44A C 0.8839(4) 0.2379(2) 0.3924(3) 0.0292(9) Uani 0.880(18) 1 d D . P C 1
H44A H 0.9427 0.2408 0.4438 0.035 Uiso 0.880(18) 1 calc R U P C 1
C45A C 0.8227(4) 0.29208(17) 0.3625(3) 0.0235(7) Uani 0.880(18) 1 d D . P C 1
C46A C 0.6191(5) 0.2224(3) 0.1615(4) 0.0374(14) Uani 0.880(18) 1 d D . P C 1
H46A H 0.6418 0.1934 0.1216 0.056 Uiso 0.880(18) 1 calc R U P C 1
H46B H 0.6011 0.2642 0.1338 0.056 Uiso 0.880(18) 1 calc R U P C 1
H46C H 0.5544 0.2049 0.1758 0.056 Uiso 0.880(18) 1 calc R U P C 1
C47A C 0.9319(7) 0.1219(3) 0.3837(6) 0.056(2) Uani 0.880(18) 1 d D . P C 1
H47A H 0.9022 0.0995 0.4260 0.084 Uiso 0.880(18) 1 calc R U P C 1
H47B H 1.0074 0.1354 0.4116 0.084 Uiso 0.880(18) 1 calc R U P C 1
H47C H 0.9315 0.0933 0.3352 0.084 Uiso 0.880(18) 1 calc R U P C 1
C48A C 0.8549(4) 0.35448(19) 0.4096(4) 0.0307(10) Uani 0.880(18) 1 d D . P C 1
H48A H 0.8994 0.3460 0.4689 0.046 Uiso 0.880(18) 1 calc R U P C 1
H48B H 0.7887 0.3780 0.4115 0.046 Uiso 0.880(18) 1 calc R U P C 1
H48C H 0.8975 0.3800 0.3791 0.046 Uiso 0.880(18) 1 calc R U P C 1
C40B C 0.724(3) 0.2863(13) 0.273(2) 0.023(3) Uiso 0.120(18) 1 d DG U P C 2
C41B C 0.702(4) 0.2271(15) 0.233(3) 0.021(3) Uiso 0.120(18) 1 d DG U P C 2
C42B C 0.769(4) 0.1753(14) 0.265(3) 0.023(3) Uiso 0.120(18) 1 d DG U P C 2
H42B H 0.7540 0.1348 0.2375 0.027 Uiso 0.120(18) 1 calc R U P C 2
C43B C 0.858(4) 0.1827(14) 0.337(3) 0.024(4) Uiso 0.120(18) 1 d DG U P C 2
C44B C 0.880(3) 0.2419(14) 0.377(2) 0.025(3) Uiso 0.120(18) 1 d DG U P C 2
H44B H 0.9416 0.2470 0.4265 0.030 Uiso 0.120(18) 1 calc R U P C 2
C45B C 0.813(3) 0.2937(12) 0.345(2) 0.023(3) Uiso 0.120(18) 1 d DG U P C 2
C46B C 0.608(3) 0.2173(16) 0.1529(18) 0.006(5) Uiso 0.120(18) 1 d D U P C 2
H46D H 0.6063 0.1725 0.1347 0.010 Uiso 0.120(18) 1 calc R U P C 2
H46E H 0.5389 0.2280 0.1658 0.010 Uiso 0.120(18) 1 calc R U P C 2
H46F H 0.6180 0.2448 0.1062 0.010 Uiso 0.120(18) 1 calc R U P C 2
C47B C 0.932(4) 0.1268(16) 0.373(3) 0.028(8) Uiso 0.120(18) 1 d D U P C 2
H47D H 0.9056 0.0888 0.3382 0.042 Uiso 0.120(18) 1 calc R U P C 2
H47E H 1.0070 0.1364 0.3722 0.042 Uiso 0.120(18) 1 calc R U P C 2
H47F H 0.9300 0.1190 0.4333 0.042 Uiso 0.120(18) 1 calc R U P C 2
C48B C 0.848(3) 0.3576(13) 0.388(2) 0.025(5) Uiso 0.120(18) 1 d D U P C 2
H48D H 0.7945 0.3903 0.3604 0.038 Uiso 0.120(18) 1 calc R U P C 2
H48E H 0.8509 0.3547 0.4499 0.038 Uiso 0.120(18) 1 calc R U P C 2
H48F H 0.9203 0.3690 0.3821 0.038 Uiso 0.120(18) 1 calc R U P C 2
H49A H 0.555(4) 0.403(2) 0.510(3) 0.030(12) Uiso 0.502(3) 1 d D . P A 1
H49B H 0.657(5) 0.376(3) 0.521(4) 0.05(2) Uiso 0.362(3) 1 d D . P B 2
H49C H 0.716(14) 0.285(8) 0.530(11) 0.030(12) Uiso 0.137(2) 1 d . . P A 3


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

# 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
P1A O1A 1.612(4) . ?
P1A N1 1.7137(18) . ?
P1A N2 1.7610(18) . ?
P1A P2A 2.5967(9) . ?
P2A N1 1.7317(18) . ?
P2A N2 1.7498(18) . ?
P2A P3A 2.192(2) . ?
P3A C49A 1.678(7) . ?
C49A O1A 1.426(8) . ?
C49A H49A 0.96(4) . ?
P3B C49B 1.673(7) . ?
C49B O1B 1.438(8) . ?
C49B H49B 0.96(4) . ?
P1C O1C 1.646(9) . ?
P1C N2 1.696(7) . ?
P1C N1 1.714(7) . ?
P1C P2C 2.606(8) . ?
P2C N1 1.671(8) . ?
P2C N2 1.866(8) . ?
P2C P3C 2.204(9) . ?
P3C C49C 1.677(10) . ?
C49C O1C 1.428(11) . ?
C49C H49C 1.02(17) . ?
N1 C1 1.417(2) . ?
N2 C25 1.415(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.494(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.496(3) . ?
C7 C12 1.401(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.510(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 C14 1.507(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.508(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.403(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.508(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C23 1.513(3) . ?
C20 C21 1.400(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.512(3) . ?
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 1.409(3) . ?
C25 C26 1.414(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.494(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(3) . ?
C29 H29 0.9500 . ?
C30 C40B 1.44(2) . ?
C30 C40A 1.504(4) . ?
C31 C36 1.404(3) . ?
C31 C32 1.409(3) . ?
C32 C33 1.388(3) . ?
C32 C37 1.504(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C34 C38 1.511(3) . ?
C35 C36 1.400(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A C41A 1.411(3) . ?
C40A C45A 1.411(3) . ?
C41A C42A 1.397(3) . ?
C41A C46A 1.500(4) . ?
C42A C43A 1.386(4) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.384(3) . ?
C43A C47A 1.505(4) . ?
C44A C45A 1.385(3) . ?
C44A H44A 0.9500 . ?
C45A C48A 1.509(3) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.504(8) . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B C47B 1.509(8) . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C48B 1.514(8) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 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
O1A P1A N1 105.28(14) . . ?
O1A P1A N2 99.08(13) . . ?
N1 P1A N2 80.88(8) . . ?
O1A P1A P2A 94.77(12) . . ?
N1 P1A P2A 41.35(6) . . ?
N2 P1A P2A 42.13(6) . . ?
N1 P2A N2 80.70(8) . . ?
N1 P2A P3A 97.34(9) . . ?
N2 P2A P3A 98.89(9) . . ?
N1 P2A P1A 40.83(6) . . ?
N2 P2A P1A 42.47(6) . . ?
P3A P2A P1A 89.32(7) . . ?
C49A P3A P2A 102.7(3) . . ?
O1A C49A P3A 126.4(5) . . ?
O1A C49A H49A 108(3) . . ?
P3A C49A H49A 126(3) . . ?
C49A O1A P1A 125.9(3) . . ?
O1B C49B P3B 127.9(5) . . ?
O1B C49B H49B 117(5) . . ?
P3B C49B H49B 115(5) . . ?
O1C P1C N2 107.9(6) . . ?
O1C P1C N1 91.8(5) . . ?
N2 P1C N1 82.8(3) . . ?
O1C P1C P2C 92.7(5) . . ?
N2 P1C P2C 45.6(3) . . ?
N1 P1C P2C 39.1(3) . . ?
N1 P2C N2 79.0(3) . . ?
N1 P2C P3C 97.7(4) . . ?
N2 P2C P3C 97.1(5) . . ?
N1 P2C P1C 40.3(2) . . ?
N2 P2C P1C 40.5(2) . . ?
P3C P2C P1C 90.4(4) . . ?
C49C P3C P2C 101.0(7) . . ?
O1C C49C P3C 127.5(11) . . ?
O1C C49C H49C 102(9) . . ?
P3C C49C H49C 130(9) . . ?
C49C O1C P1C 126.4(9) . . ?
C1 N1 P2C 134.2(3) . . ?
C1 N1 P1A 131.25(14) . . ?
C1 N1 P1C 125.0(3) . . ?
P2C N1 P1C 100.7(4) . . ?
C1 N1 P2A 130.79(14) . . ?
P1A N1 P2A 97.82(9) . . ?
C25 N2 P1C 135.7(3) . . ?
C25 N2 P2A 129.07(14) . . ?
C25 N2 P1A 125.55(14) . . ?
P2A N2 P1A 95.40(8) . . ?
C25 N2 P2C 123.4(3) . . ?
P1C N2 P2C 93.9(3) . . ?
C2 C1 C6 120.02(18) . . ?
C2 C1 N1 119.18(18) . . ?
C6 C1 N1 120.76(18) . . ?
C3 C2 C1 118.98(18) . . ?
C3 C2 C7 118.12(18) . . ?
C1 C2 C7 122.47(18) . . ?
C4 C3 C2 121.25(19) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.88(18) . . ?
C5 C6 C16 119.61(18) . . ?
C1 C6 C16 121.45(17) . . ?
C12 C7 C8 120.16(19) . . ?
C12 C7 C2 121.89(19) . . ?
C8 C7 C2 117.74(18) . . ?
C9 C8 C7 118.98(19) . . ?
C9 C8 C13 119.79(19) . . ?
C7 C8 C13 121.23(19) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.12(19) . . ?
C11 C10 C14 120.7(2) . . ?
C9 C10 C14 121.2(2) . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.7(2) . . ?
C11 C12 C15 119.7(2) . . ?
C7 C12 C15 121.6(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.25(19) . . ?
C21 C16 C6 119.61(19) . . ?
C17 C16 C6 120.12(19) . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 C22 119.8(2) . . ?
C16 C17 C22 121.41(19) . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C23 121.1(2) . . ?
C18 C19 C23 120.5(2) . . ?
C19 C20 C21 121.7(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.6(2) . . ?
C20 C21 C24 119.4(2) . . ?
C16 C21 C24 122.02(19) . . ?
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 119.27(18) . . ?
C30 C25 N2 121.59(18) . . ?
C26 C25 N2 119.11(18) . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 C31 119.12(19) . . ?
C25 C26 C31 121.24(18) . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.6(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 C40B 116.9(19) . . ?
C25 C30 C40B 122.8(18) . . ?
C29 C30 C40A 117.9(3) . . ?
C25 C30 C40A 123.1(3) . . ?
C36 C31 C32 119.7(2) . . ?
C36 C31 C26 121.37(19) . . ?
C32 C31 C26 119.0(2) . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 C37 119.6(2) . . ?
C31 C32 C37 121.4(2) . . ?
C34 C33 C32 122.1(2) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.4(2) . . ?
C33 C34 C38 120.5(2) . . ?
C35 C34 C38 121.1(2) . . ?
C34 C35 C36 121.6(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 119.0(2) . . ?
C35 C36 C39 118.9(2) . . ?
C31 C36 C39 122.1(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 . . ?
C41A C40A C45A 119.2(2) . . ?
C41A C40A C30 118.7(3) . . ?
C45A C40A C30 122.0(3) . . ?
C42A C41A C40A 118.8(2) . . ?
C42A C41A C46A 119.2(3) . . ?
C40A C41A C46A 122.0(3) . . ?
C43A C42A C41A 122.4(2) . . ?
C43A C42A H42A 118.8 . . ?
C41A C42A H42A 118.8 . . ?
C44A C43A C42A 117.7(3) . . ?
C44A C43A C47A 121.2(3) . . ?
C42A C43A C47A 121.2(3) . . ?
C43A C44A C45A 122.5(3) . . ?
C43A C44A H44A 118.8 . . ?
C45A C44A H44A 118.8 . . ?
C44A C45A C40A 119.4(2) . . ?
C44A C45A C48A 119.1(3) . . ?
C40A C45A C48A 121.5(2) . . ?
C41A C46A H46A 109.5 . . ?
C41A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C41A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C43A C47A H47A 109.5 . . ?
C43A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C43A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C41B C40B C45B 120.0 . . ?
C41B C40B C30 128.9(14) . . ?
C45B C40B C30 111.1(14) . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B C46B 121.9(10) . . ?
C42B C41B C46B 118.1(10) . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B C47B 119.3(10) . . ?
C42B C43B C47B 120.7(10) . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B C48B 116.6(10) . . ?
C40B C45B C48B 123.2(10) . . ?
C41B C46B H46D 109.5 . . ?
C41B C46B H46E 109.4 . . ?
H46D C46B H46E 109.5 . . ?
C41B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43B C47B H47D 109.5 . . ?
C43B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C43B C47B H47F 109.4 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 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
P2A P3A C49A O1A -3.1(9) . . . . ?
P3A C49A O1A P1A 10.5(11) . . . . ?
N1 P1A O1A C49A 31.0(6) . . . . ?
N2 P1A O1A C49A -51.9(6) . . . . ?
P2A P1A O1A C49A -9.7(6) . . . . ?
P2C P3C C49C O1C 8(3) . . . . ?
P3C C49C O1C P1C 4(4) . . . . ?
N2 P1C O1C C49C 32(2) . . . . ?
N1 P1C O1C C49C -51(2) . . . . ?
P2C P1C O1C C49C -11(2) . . . . ?
N2 P2C N1 C1 -161.7(2) . . . . ?
P3C P2C N1 C1 102.5(5) . . . . ?
P1C P2C N1 C1 -176.1(5) . . . . ?
N2 P2C N1 P1C 14.4(4) . . . . ?
P3C P2C N1 P1C -81.5(5) . . . . ?
O1A P1A N1 C1 104.4(2) . . . . ?
N2 P1A N1 C1 -158.6(2) . . . . ?
P2A P1A N1 C1 -175.9(2) . . . . ?
O1A P1A N1 P2A -79.63(14) . . . . ?
N2 P1A N1 P2A 17.37(9) . . . . ?
O1C P1C N1 C1 -91.3(6) . . . . ?
N2 P1C N1 C1 160.9(2) . . . . ?
P2C P1C N1 C1 176.6(4) . . . . ?
O1C P1C N1 P2C 92.1(6) . . . . ?
N2 P1C N1 P2C -15.7(4) . . . . ?
N2 P2A N1 C1 158.5(2) . . . . ?
P3A P2A N1 C1 -103.66(19) . . . . ?
P1A P2A N1 C1 176.0(2) . . . . ?
N2 P2A N1 P1A -17.49(9) . . . . ?
P3A P2A N1 P1A 80.37(10) . . . . ?
O1C P1C N2 C25 73.4(7) . . . . ?
N1 P1C N2 C25 163.0(2) . . . . ?
P2C P1C N2 C25 149.2(4) . . . . ?
O1C P1C N2 P2C -75.7(6) . . . . ?
N1 P1C N2 P2C 13.8(4) . . . . ?
N1 P2A N2 C25 162.91(18) . . . . ?
P3A P2A N2 C25 66.86(18) . . . . ?
P1A P2A N2 C25 146.0(2) . . . . ?
N1 P2A N2 P1A 16.92(9) . . . . ?
P3A P2A N2 P1A -79.13(10) . . . . ?
O1A P1A N2 C25 -60.7(2) . . . . ?
N1 P1A N2 C25 -164.83(18) . . . . ?
P2A P1A N2 C25 -147.7(2) . . . . ?
O1A P1A N2 P2A 87.07(14) . . . . ?
N1 P1A N2 P2A -17.10(9) . . . . ?
N1 P2C N2 C25 -168.90(19) . . . . ?
P3C P2C N2 C25 -72.4(5) . . . . ?
P1C P2C N2 C25 -154.6(4) . . . . ?
N1 P2C N2 P1C -14.3(4) . . . . ?
P3C P2C N2 P1C 82.2(5) . . . . ?
P2C N1 C1 C2 155.1(5) . . . . ?
P1A N1 C1 C2 128.88(19) . . . . ?
P1C N1 C1 C2 -20.2(4) . . . . ?
P2A N1 C1 C2 -45.8(3) . . . . ?
P2C N1 C1 C6 -22.4(5) . . . . ?
P1A N1 C1 C6 -48.6(3) . . . . ?
P1C N1 C1 C6 162.3(4) . . . . ?
P2A N1 C1 C6 136.69(18) . . . . ?
C6 C1 C2 C3 -4.1(3) . . . . ?
N1 C1 C2 C3 178.41(19) . . . . ?
C6 C1 C2 C7 168.28(19) . . . . ?
N1 C1 C2 C7 -9.2(3) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C7 C2 C3 C4 -170.4(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C16 176.9(2) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
N1 C1 C6 C5 -179.45(19) . . . . ?
C2 C1 C6 C16 -174.00(19) . . . . ?
N1 C1 C6 C16 3.5(3) . . . . ?
C3 C2 C7 C12 -78.0(3) . . . . ?
C1 C2 C7 C12 109.6(2) . . . . ?
C3 C2 C7 C8 96.6(2) . . . . ?
C1 C2 C7 C8 -75.8(3) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C2 C7 C8 C9 -173.72(19) . . . . ?
C12 C7 C8 C13 -179.5(2) . . . . ?
C2 C7 C8 C13 5.7(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C13 C8 C9 C10 -179.9(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C8 C9 C10 C14 179.6(2) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C14 C10 C11 C12 -179.0(2) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C10 C11 C12 C15 -179.5(2) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C2 C7 C12 C11 174.01(19) . . . . ?
C8 C7 C12 C15 178.4(2) . . . . ?
C2 C7 C12 C15 -7.1(3) . . . . ?
C5 C6 C16 C21 -92.5(2) . . . . ?
C1 C6 C16 C21 84.6(2) . . . . ?
C5 C6 C16 C17 86.0(2) . . . . ?
C1 C6 C16 C17 -97.0(2) . . . . ?
C21 C16 C17 C18 -4.3(3) . . . . ?
C6 C16 C17 C18 177.19(19) . . . . ?
C21 C16 C17 C22 175.5(2) . . . . ?
C6 C16 C17 C22 -3.0(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C22 C17 C18 C19 -179.9(2) . . . . ?
C17 C18 C19 C20 3.8(3) . . . . ?
C17 C18 C19 C23 -174.5(2) . . . . ?
C18 C19 C20 C21 -3.0(3) . . . . ?
C23 C19 C20 C21 175.2(2) . . . . ?
C19 C20 C21 C16 -1.3(3) . . . . ?
C19 C20 C21 C24 179.0(2) . . . . ?
C17 C16 C21 C20 5.0(3) . . . . ?
C6 C16 C21 C20 -176.51(19) . . . . ?
C17 C16 C21 C24 -175.29(19) . . . . ?
C6 C16 C21 C24 3.2(3) . . . . ?
P1C N2 C25 C30 -10.2(5) . . . . ?
P2A N2 C25 C30 16.7(3) . . . . ?
P1A N2 C25 C30 153.54(16) . . . . ?
P2C N2 C25 C30 132.0(4) . . . . ?
P1C N2 C25 C26 167.8(4) . . . . ?
P2A N2 C25 C26 -165.22(16) . . . . ?
P1A N2 C25 C26 -28.4(3) . . . . ?
P2C N2 C25 C26 -49.9(4) . . . . ?
C30 C25 C26 C27 -4.3(3) . . . . ?
N2 C25 C26 C27 177.66(19) . . . . ?
C30 C25 C26 C31 171.61(19) . . . . ?
N2 C25 C26 C31 -6.5(3) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C31 C26 C27 C28 -175.0(2) . . . . ?
C26 C27 C28 C29 2.4(4) . . . . ?
C27 C28 C29 C30 -2.4(4) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C28 C29 C30 C40B 166.4(13) . . . . ?
C28 C29 C30 C40A 176.6(3) . . . . ?
C26 C25 C30 C29 4.2(3) . . . . ?
N2 C25 C30 C29 -177.76(19) . . . . ?
C26 C25 C30 C40B -162.3(15) . . . . ?
N2 C25 C30 C40B 15.7(15) . . . . ?
C26 C25 C30 C40A -173.2(3) . . . . ?
N2 C25 C30 C40A 4.9(3) . . . . ?
C27 C26 C31 C36 -71.7(3) . . . . ?
C25 C26 C31 C36 112.4(2) . . . . ?
C27 C26 C31 C32 107.8(2) . . . . ?
C25 C26 C31 C32 -68.0(3) . . . . ?
C36 C31 C32 C33 -3.9(3) . . . . ?
C26 C31 C32 C33 176.54(19) . . . . ?
C36 C31 C32 C37 176.5(2) . . . . ?
C26 C31 C32 C37 -3.1(3) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C37 C32 C33 C34 -179.6(2) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C32 C33 C34 C38 -178.5(2) . . . . ?
C33 C34 C35 C36 -1.6(3) . . . . ?
C38 C34 C35 C36 178.9(2) . . . . ?
C34 C35 C36 C31 -1.5(3) . . . . ?
C34 C35 C36 C39 178.5(2) . . . . ?
C32 C31 C36 C35 4.3(3) . . . . ?
C26 C31 C36 C35 -176.20(19) . . . . ?
C32 C31 C36 C39 -175.7(2) . . . . ?
C26 C31 C36 C39 3.8(3) . . . . ?
C29 C30 C40A C41A -106.2(4) . . . . ?
C25 C30 C40A C41A 71.2(4) . . . . ?
C29 C30 C40A C45A 69.6(4) . . . . ?
C25 C30 C40A C45A -113.0(4) . . . . ?
C45A C40A C41A C42A 2.7(3) . . . . ?
C30 C40A C41A C42A 178.6(5) . . . . ?
C45A C40A C41A C46A -177.5(7) . . . . ?
C30 C40A C41A C46A -1.6(8) . . . . ?
C40A C41A C42A C43A 0.2(4) . . . . ?
C46A C41A C42A C43A -179.6(8) . . . . ?
C41A C42A C43A C44A -1.8(4) . . . . ?
C41A C42A C43A C47A 179.8(8) . . . . ?
C42A C43A C44A C45A 0.5(4) . . . . ?
C47A C43A C44A C45A 178.9(7) . . . . ?
C43A C44A C45A C40A 2.4(4) . . . . ?
C43A C44A C45A C48A -176.9(5) . . . . ?
C41A C40A C45A C44A -4.0(4) . . . . ?
C30 C40A C45A C44A -179.7(4) . . . . ?
C41A C40A C45A C48A 175.4(5) . . . . ?
C30 C40A C45A C48A -0.4(6) . . . . ?
C29 C30 C40B C41B -107(3) . . . . ?
C25 C30 C40B C41B 59(4) . . . . ?
C29 C30 C40B C45B 75(3) . . . . ?
C25 C30 C40B C45B -119(2) . . . . ?
C45B C40B C41B C42B 0.0 . . . . ?
C30 C40B C41B C42B -178(4) . . . . ?
C45B C40B C41B C46B -178(6) . . . . ?
C30 C40B C41B C46B 4(6) . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C46B C41B C42B C43B 178(5) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C41B C42B C43B C47B 179(5) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C47B C43B C44B C45B -179(5) . . . . ?
C43B C44B C45B C40B 0.0 . . . . ?
C43B C44B C45B C48B -175(4) . . . . ?
C41B C40B C45B C44B 0.0 . . . . ?
C30 C40B C45B C44B 178(3) . . . . ?
C41B C40B C45B C48B 175(5) . . . . ?
C30 C40B C45B C48B -7(4) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.056

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_kbhm02c
_database_code_depnum_ccdc_archive 'CCDC 1976819'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H51 N3 P2'
_chemical_formula_sum            'C49 H51 N3 P2'
_chemical_formula_weight         743.86

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'

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

# 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                   12.7266(6)
_cell_length_b                   20.7130(10)
_cell_length_c                   16.2878(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.289(2)
_cell_angle_gamma                90
_cell_volume                     4141.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111194
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         25.999
_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             8138
_reflns_number_gt                5894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+5.1797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8138
_refine_ls_number_parameters     545
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.131
_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
N1 N 0.48965(18) 0.69065(10) 0.72667(15) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.55370(18) 0.75346(10) 0.63904(15) 0.0345(5) Uani 1 1 d . . . . .
P1A P 0.42740(9) 0.74938(6) 0.65799(10) 0.0307(4) Uani 0.686(3) 1 d D . P A 1
P2A P 0.60864(11) 0.68341(5) 0.68857(9) 0.0305(4) Uani 0.686(3) 1 d D . P A 1
C49A C 0.3601(3) 0.6927(2) 0.5712(3) 0.0394(10) Uani 0.686(3) 1 d D . P A 1
N3A N 0.3141(5) 0.6617(4) 0.5155(4) 0.0590(18) Uani 0.686(3) 1 d D . P A 1
P1B P 0.5492(3) 0.67404(11) 0.6421(2) 0.0323(8) Uani 0.314(3) 1 d D U P A 2
P2B P 0.4666(3) 0.77007(12) 0.7093(2) 0.0413(9) Uani 0.314(3) 1 d D . P A 2
C49B C 0.4264(7) 0.6684(5) 0.5501(5) 0.049(2) Uani 0.314(3) 1 d D U P A 2
N3B N 0.3490(10) 0.6569(12) 0.4982(9) 0.079(5) Uani 0.314(3) 1 d D U P A 2
C1 C 0.4488(2) 0.64366(12) 0.77350(18) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.3422(2) 0.64778(13) 0.7819(2) 0.0405(7) Uani 1 1 d . . . . .
C3 C 0.3048(3) 0.59933(15) 0.8270(2) 0.0583(10) Uani 1 1 d . . . . .
H3 H 0.2321 0.6014 0.8319 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3697(3) 0.54917(15) 0.8640(3) 0.0638(11) Uani 1 1 d . . . . .
H4 H 0.3417 0.5160 0.8927 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4769(3) 0.54709(14) 0.8594(2) 0.0499(8) Uani 1 1 d . . . . .
H5 H 0.5231 0.5132 0.8870 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5177(2) 0.59405(13) 0.81485(18) 0.0368(7) Uani 1 1 d . . . . .
C7 C 0.2691(2) 0.70375(13) 0.7474(2) 0.0433(8) Uani 1 1 d . . . . .
C8 C 0.2840(3) 0.76259(14) 0.7934(2) 0.0532(9) Uani 1 1 d . . . . .
C9 C 0.2153(3) 0.81397(15) 0.7608(3) 0.0651(11) Uani 1 1 d . . . . .
H9 H 0.2243 0.8534 0.7916 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1350(3) 0.80987(17) 0.6860(3) 0.0697(12) Uani 1 1 d . . . . .
C11 C 0.1200(3) 0.75134(17) 0.6423(3) 0.0658(11) Uani 1 1 d . . . . .
H11 H 0.0653 0.7479 0.5900 0.079 Uiso 1 1 calc R U . . .
C12 C 0.1841(3) 0.69786(15) 0.6740(3) 0.0543(9) Uani 1 1 d . . . . .
C13 C 0.3735(3) 0.77068(17) 0.8747(3) 0.0692(11) Uani 1 1 d . . . . .
H13A H 0.4371 0.7907 0.8618 0.104 Uiso 1 1 calc R U . . .
H13B H 0.3939 0.7283 0.9008 0.104 Uiso 1 1 calc R U . . .
H13C H 0.3476 0.7983 0.9141 0.104 Uiso 1 1 calc R U . . .
C14 C 0.0627(4) 0.8676(2) 0.6516(4) 0.1025(18) Uani 1 1 d . . . . .
H14A H 0.0103 0.8558 0.5980 0.154 Uiso 1 1 calc R U . . .
H14B H 0.1080 0.9035 0.6416 0.154 Uiso 1 1 calc R U . . .
H14C H 0.0234 0.8808 0.6931 0.154 Uiso 1 1 calc R U . . .
C15 C 0.1558(3) 0.63382(17) 0.6281(3) 0.0734(12) Uani 1 1 d . . . . .
H15A H 0.1109 0.6082 0.6565 0.110 Uiso 1 1 calc R U . . .
H15B H 0.2229 0.6102 0.6294 0.110 Uiso 1 1 calc R U . . .
H15C H 0.1153 0.6417 0.5689 0.110 Uiso 1 1 calc R U . . .
C16 C 0.6352(2) 0.59201(12) 0.81585(18) 0.0357(6) Uani 1 1 d . . . . .
C17 C 0.6741(2) 0.54765(12) 0.76587(18) 0.0365(7) Uani 1 1 d . . . . .
C18 C 0.7839(2) 0.54753(14) 0.7681(2) 0.0422(7) Uani 1 1 d . . . . .
H18 H 0.8097 0.5176 0.7337 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8566(2) 0.58987(14) 0.8192(2) 0.0436(7) Uani 1 1 d . . . . .
C20 C 0.8179(3) 0.63205(15) 0.8697(2) 0.0468(8) Uani 1 1 d . . . . .
H20 H 0.8677 0.6605 0.9061 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7089(3) 0.63455(14) 0.86955(19) 0.0424(7) Uani 1 1 d . . . . .
C22 C 0.5974(3) 0.50122(15) 0.7079(2) 0.0523(9) Uani 1 1 d . . . . .
H22A H 0.5782 0.4663 0.7418 0.079 Uiso 1 1 calc R U . . .
H22B H 0.6331 0.4830 0.6666 0.079 Uiso 1 1 calc R U . . .
H22C H 0.5312 0.5242 0.6776 0.079 Uiso 1 1 calc R U . . .
C23 C 0.9759(3) 0.58963(19) 0.8200(3) 0.0658(10) Uani 1 1 d . . . . .
H23A H 0.9984 0.6335 0.8098 0.099 Uiso 1 1 calc R U . . .
H23B H 0.9867 0.5608 0.7752 0.099 Uiso 1 1 calc R U . . .
H23C H 1.0196 0.5744 0.8755 0.099 Uiso 1 1 calc R U . . .
C24 C 0.6707(3) 0.68262(17) 0.9249(2) 0.0604(10) Uani 1 1 d . . . . .
H24A H 0.7339 0.7032 0.9637 0.091 Uiso 1 1 calc R U . . .
H24B H 0.6276 0.6603 0.9580 0.091 Uiso 1 1 calc R U . . .
H24C H 0.6256 0.7156 0.8889 0.091 Uiso 1 1 calc R U . . .
C25 C 0.6020(2) 0.80005(12) 0.59739(17) 0.0293(6) Uani 1 1 d . . . . .
C26 C 0.6602(2) 0.78074(12) 0.53913(18) 0.0333(6) Uani 1 1 d . . . . .
C27 C 0.7095(3) 0.82782(14) 0.5005(2) 0.0444(8) Uani 1 1 d . . . . .
H27 H 0.7493 0.8151 0.4613 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7013(3) 0.89276(14) 0.5184(2) 0.0483(8) Uani 1 1 d . . . . .
H28 H 0.7340 0.9243 0.4907 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6460(3) 0.91130(13) 0.57609(19) 0.0420(7) Uani 1 1 d . . . . .
H29 H 0.6411 0.9559 0.5882 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5966(2) 0.86619(12) 0.61753(17) 0.0322(6) Uani 1 1 d . . . . .
C31 C 0.6734(2) 0.71074(12) 0.52171(19) 0.0338(6) Uani 1 1 d . . . . .
C32 C 0.7622(2) 0.67622(14) 0.5724(2) 0.0428(7) Uani 1 1 d . . . . .
C33 C 0.7698(3) 0.61020(15) 0.5576(2) 0.0499(8) Uani 1 1 d . . . . .
H33 H 0.8298 0.5868 0.5917 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6942(3) 0.57806(15) 0.4961(2) 0.0561(9) Uani 1 1 d . . . . .
C35 C 0.6106(3) 0.61366(15) 0.4442(2) 0.0554(9) Uani 1 1 d . . . . .
H35 H 0.5591 0.5923 0.3996 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5995(3) 0.67979(14) 0.4552(2) 0.0440(7) Uani 1 1 d . . . . .
C37 C 0.8470(3) 0.70912(18) 0.6414(3) 0.0701(11) Uani 1 1 d . . . . .
H37A H 0.8183 0.7161 0.6910 0.105 Uiso 1 1 calc R U . . .
H37B H 0.8659 0.7508 0.6206 0.105 Uiso 1 1 calc R U . . .
H37C H 0.9122 0.6819 0.6578 0.105 Uiso 1 1 calc R U . . .
C38 C 0.7000(4) 0.50539(16) 0.4847(3) 0.0853(14) Uani 1 1 d . . . . .
H38A H 0.7745 0.4904 0.5102 0.128 Uiso 1 1 calc R U . . .
H38B H 0.6792 0.4949 0.4238 0.128 Uiso 1 1 calc R U . . .
H38C H 0.6501 0.4840 0.5126 0.128 Uiso 1 1 calc R U . . .
C39 C 0.5092(3) 0.71653(17) 0.3945(2) 0.0626(10) Uani 1 1 d . . . . .
H39A H 0.4623 0.7366 0.4262 0.094 Uiso 1 1 calc R U . . .
H39B H 0.4661 0.6868 0.3520 0.094 Uiso 1 1 calc R U . . .
H39C H 0.5407 0.7501 0.3658 0.094 Uiso 1 1 calc R U . . .
C40 C 0.5503(2) 0.88764(12) 0.68828(17) 0.0354(6) Uani 1 1 d . . . . .
C41 C 0.4490(3) 0.91718(13) 0.67306(19) 0.0407(7) Uani 1 1 d . . . . .
C42 C 0.4129(3) 0.93796(14) 0.7425(2) 0.0486(8) Uani 1 1 d . . . . .
H42 H 0.3437 0.9582 0.7326 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4751(3) 0.92989(14) 0.8253(2) 0.0505(9) Uani 1 1 d . . . . .
C44 C 0.5760(3) 0.90089(15) 0.8388(2) 0.0502(8) Uani 1 1 d . . . . .
H44 H 0.6197 0.8957 0.8955 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6151(3) 0.87929(14) 0.77222(19) 0.0425(7) Uani 1 1 d . . . . .
C46 C 0.3775(3) 0.92587(17) 0.5840(2) 0.0576(9) Uani 1 1 d . . . . .
H46A H 0.3044 0.9390 0.5864 0.086 Uiso 1 1 calc R U . . .
H46B H 0.3730 0.8850 0.5528 0.086 Uiso 1 1 calc R U . . .
H46C H 0.4086 0.9592 0.5547 0.086 Uiso 1 1 calc R U . . .
C47 C 0.4336(4) 0.95301(18) 0.8994(2) 0.0742(12) Uani 1 1 d . . . . .
H47A H 0.4718 0.9299 0.9512 0.111 Uiso 0.58(14) 1 calc R U P B 1
H47B H 0.3552 0.9446 0.8873 0.111 Uiso 0.58(14) 1 calc R U P B 1
H47C H 0.4469 0.9995 0.9075 0.111 Uiso 0.58(14) 1 calc R U P B 1
H47D H 0.3657 0.9772 0.8777 0.111 Uiso 0.42(14) 1 calc R U P B 2
H47E H 0.4882 0.9811 0.9361 0.111 Uiso 0.42(14) 1 calc R U P B 2
H47F H 0.4200 0.9157 0.9322 0.111 Uiso 0.42(14) 1 calc R U P B 2
C48 C 0.7252(3) 0.84757(18) 0.7902(2) 0.0588(9) Uani 1 1 d . . . . .
H48A H 0.7648 0.8551 0.8497 0.088 Uiso 1 1 calc R U . . .
H48B H 0.7665 0.8659 0.7528 0.088 Uiso 1 1 calc R U . . .
H48C H 0.7160 0.8010 0.7799 0.088 Uiso 1 1 calc R U . . .
H1A H 0.559(3) 0.629(2) 0.623(3) 0.047(12) Uiso 0.686(3) 1 d D . P A 1
H1B H 0.368(6) 0.782(5) 0.631(4) 0.06(3) Uiso 0.314(3) 1 d D . 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
N1 C1 1.417(3) . ?
N1 P2B 1.682(3) . ?
N1 P1A 1.700(2) . ?
N1 P1B 1.772(3) . ?
N1 P2A 1.788(2) . ?
N2 C25 1.410(3) . ?
N2 P1B 1.647(3) . ?
N2 P1A 1.717(2) . ?
N2 P2A 1.717(2) . ?
N2 P2B 1.824(3) . ?
P1A C49A 1.863(5) . ?
P1A P2A 2.6134(16) . ?
P2A H1A 1.56(4) . ?
C49A N3A 1.140(6) . ?
P1B C49B 1.862(8) . ?
P1B P2B 2.620(3) . ?
P2B H1B 1.56(4) . ?
C49B N3B 1.142(9) . ?
C1 C2 1.402(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.500(4) . ?
C3 C4 1.365(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.492(4) . ?
C7 C12 1.389(5) . ?
C7 C8 1.417(4) . ?
C8 C9 1.391(5) . ?
C8 C13 1.511(5) . ?
C9 C10 1.371(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(5) . ?
C10 C14 1.523(5) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.519(5) . ?
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 1.402(4) . ?
C16 C21 1.410(4) . ?
C17 C18 1.387(4) . ?
C17 C22 1.511(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 C23 1.514(4) . ?
C20 C21 1.387(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 C26 1.407(4) . ?
C25 C30 1.415(4) . ?
C26 C27 1.396(4) . ?
C26 C31 1.496(4) . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9500 . ?
C30 C40 1.493(4) . ?
C31 C36 1.390(4) . ?
C31 C32 1.406(4) . ?
C32 C33 1.396(4) . ?
C32 C37 1.501(5) . ?
C33 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 C38 1.521(4) . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.509(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 1.389(4) . ?
C40 C45 1.409(4) . ?
C41 C42 1.397(4) . ?
C41 C46 1.507(4) . ?
C42 C43 1.381(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 C47 1.517(4) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.504(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 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 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
C1 N1 P2B 133.6(2) . . ?
C1 N1 P1A 132.2(2) . . ?
C1 N1 P1B 125.28(19) . . ?
P2B N1 P1B 98.68(16) . . ?
C1 N1 P2A 126.41(18) . . ?
P1A N1 P2A 97.01(12) . . ?
C25 N2 P1B 136.1(2) . . ?
C25 N2 P1A 131.89(18) . . ?
C25 N2 P2A 128.98(18) . . ?
P1A N2 P2A 99.12(12) . . ?
C25 N2 P2B 125.94(19) . . ?
P1B N2 P2B 97.89(15) . . ?
N1 P1A N2 81.81(11) . . ?
N1 P1A C49A 95.13(16) . . ?
N2 P1A C49A 99.18(17) . . ?
N1 P1A P2A 42.77(8) . . ?
N2 P1A P2A 40.44(8) . . ?
C49A P1A P2A 91.21(14) . . ?
N2 P2A N1 79.33(11) . . ?
N2 P2A P1A 40.44(8) . . ?
N1 P2A P1A 40.22(8) . . ?
N2 P2A H1A 104.2(16) . . ?
N1 P2A H1A 94.2(16) . . ?
P1A P2A H1A 94.0(16) . . ?
N3A C49A P1A 175.0(6) . . ?
N2 P1B N1 81.68(15) . . ?
N2 P1B C49B 93.8(4) . . ?
N1 P1B C49B 101.4(4) . . ?
N2 P1B P2B 43.59(11) . . ?
N1 P1B P2B 39.38(10) . . ?
C49B P1B P2B 92.3(4) . . ?
N1 P2B N2 79.22(15) . . ?
N1 P2B P1B 41.94(11) . . ?
N2 P2B P1B 38.52(10) . . ?
N1 P2B H1B 111(4) . . ?
N2 P2B H1B 90(4) . . ?
P1B P2B H1B 96(4) . . ?
N3B C49B P1B 170.5(15) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 N1 120.8(3) . . ?
C6 C1 N1 119.4(2) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C7 119.2(3) . . ?
C1 C2 C7 122.1(2) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C16 119.0(3) . . ?
C1 C6 C16 121.6(2) . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 C2 121.3(3) . . ?
C8 C7 C2 118.9(3) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 C13 120.2(3) . . ?
C7 C8 C13 121.6(3) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 C14 121.0(4) . . ?
C11 C10 C14 120.5(4) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C7 C12 C11 119.8(3) . . ?
C7 C12 C15 122.0(3) . . ?
C11 C12 C15 118.2(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 119.4(3) . . ?
C17 C16 C6 121.3(3) . . ?
C21 C16 C6 119.3(3) . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 C22 119.7(3) . . ?
C16 C17 C22 120.7(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C23 120.9(3) . . ?
C18 C19 C23 120.9(3) . . ?
C19 C20 C21 122.5(3) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C16 118.6(3) . . ?
C20 C21 C24 120.3(3) . . ?
C16 C21 C24 121.1(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 120.2(2) . . ?
C26 C25 C30 119.9(2) . . ?
N2 C25 C30 119.8(2) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C31 120.3(2) . . ?
C25 C26 C31 120.6(2) . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 C40 119.6(2) . . ?
C25 C30 C40 121.3(2) . . ?
C36 C31 C32 119.8(3) . . ?
C36 C31 C26 120.6(3) . . ?
C32 C31 C26 119.6(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C37 120.3(3) . . ?
C31 C32 C37 121.1(3) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.9(3) . . ?
C33 C34 C38 121.7(4) . . ?
C35 C34 C38 120.4(4) . . ?
C34 C35 C36 122.2(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 118.9(3) . . ?
C31 C36 C39 121.3(3) . . ?
C35 C36 C39 119.8(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 120.4(3) . . ?
C41 C40 C30 122.0(3) . . ?
C45 C40 C30 117.6(3) . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 C46 121.4(3) . . ?
C42 C41 C46 119.9(3) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 118.5(3) . . ?
C42 C43 C47 120.5(4) . . ?
C44 C43 C47 120.9(3) . . ?
C45 C44 C43 121.9(3) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C40 118.8(3) . . ?
C44 C45 C48 119.9(3) . . ?
C40 C45 C48 121.3(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 . . ?
C43 C47 H47D 109.5 . . ?
C43 C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C43 C47 H47F 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 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
C1 N1 P1A N2 -169.1(3) . . . . ?
P2A N1 P1A N2 -12.34(12) . . . . ?
C1 N1 P1A C49A -70.6(3) . . . . ?
P2A N1 P1A C49A 86.22(17) . . . . ?
C1 N1 P1A P2A -156.8(3) . . . . ?
C25 N2 P1A N1 -165.8(3) . . . . ?
P2A N2 P1A N1 12.93(13) . . . . ?
C25 N2 P1A C49A 100.3(3) . . . . ?
P2A N2 P1A C49A -80.99(18) . . . . ?
C25 N2 P1A P2A -178.7(3) . . . . ?
C25 N2 P2A N1 166.4(3) . . . . ?
P1A N2 P2A N1 -12.38(13) . . . . ?
C25 N2 P2A P1A 178.8(3) . . . . ?
C1 N1 P2A N2 171.2(3) . . . . ?
P1A N1 P2A N2 12.43(13) . . . . ?
C1 N1 P2A P1A 158.8(3) . . . . ?
C25 N2 P1B N1 170.1(3) . . . . ?
P2B N2 P1B N1 -11.67(19) . . . . ?
C25 N2 P1B C49B -88.9(5) . . . . ?
P2B N2 P1B C49B 89.3(4) . . . . ?
C25 N2 P1B P2B -178.3(4) . . . . ?
C1 N1 P1B N2 177.0(3) . . . . ?
P2B N1 P1B N2 12.7(2) . . . . ?
C1 N1 P1B C49B 84.8(4) . . . . ?
P2B N1 P1B C49B -79.5(4) . . . . ?
C1 N1 P1B P2B 164.3(3) . . . . ?
C1 N1 P2B N2 -173.8(3) . . . . ?
P1B N1 P2B N2 -11.54(18) . . . . ?
C1 N1 P2B P1B -162.2(4) . . . . ?
C25 N2 P2B N1 -169.1(2) . . . . ?
P1B N2 P2B N1 12.4(2) . . . . ?
C25 N2 P2B P1B 178.5(3) . . . . ?
P2B N1 C1 C2 32.0(5) . . . . ?
P1A N1 C1 C2 -13.3(4) . . . . ?
P1B N1 C1 C2 -126.3(3) . . . . ?
P2A N1 C1 C2 -164.3(2) . . . . ?
P2B N1 C1 C6 -145.2(3) . . . . ?
P1A N1 C1 C6 169.4(2) . . . . ?
P1B N1 C1 C6 56.4(4) . . . . ?
P2A N1 C1 C6 18.5(4) . . . . ?
C6 C1 C2 C3 -4.3(4) . . . . ?
N1 C1 C2 C3 178.4(3) . . . . ?
C6 C1 C2 C7 173.1(3) . . . . ?
N1 C1 C2 C7 -4.2(4) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C7 C2 C3 C4 -176.2(3) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C4 C5 C6 -2.5(5) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C16 176.5(3) . . . . ?
C2 C1 C6 C5 4.0(4) . . . . ?
N1 C1 C6 C5 -178.7(3) . . . . ?
C2 C1 C6 C16 -173.0(3) . . . . ?
N1 C1 C6 C16 4.3(4) . . . . ?
C3 C2 C7 C12 -77.5(4) . . . . ?
C1 C2 C7 C12 105.1(3) . . . . ?
C3 C2 C7 C8 99.1(3) . . . . ?
C1 C2 C7 C8 -78.3(4) . . . . ?
C12 C7 C8 C9 -3.0(4) . . . . ?
C2 C7 C8 C9 -179.6(3) . . . . ?
C12 C7 C8 C13 178.4(3) . . . . ?
C2 C7 C8 C13 1.7(4) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C13 C8 C9 C10 178.0(3) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C8 C9 C10 C14 -178.8(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C14 C10 C11 C12 -178.7(4) . . . . ?
C8 C7 C12 C11 5.4(5) . . . . ?
C2 C7 C12 C11 -178.0(3) . . . . ?
C8 C7 C12 C15 -172.6(3) . . . . ?
C2 C7 C12 C15 4.1(5) . . . . ?
C10 C11 C12 C7 -4.3(5) . . . . ?
C10 C11 C12 C15 173.7(3) . . . . ?
C5 C6 C16 C17 76.9(4) . . . . ?
C1 C6 C16 C17 -106.1(3) . . . . ?
C5 C6 C16 C21 -101.6(3) . . . . ?
C1 C6 C16 C21 75.4(4) . . . . ?
C21 C16 C17 C18 -1.9(4) . . . . ?
C6 C16 C17 C18 179.6(3) . . . . ?
C21 C16 C17 C22 179.8(3) . . . . ?
C6 C16 C17 C22 1.2(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C22 C17 C18 C19 178.9(3) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C17 C18 C19 C23 -179.2(3) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C23 C19 C20 C21 178.7(3) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C19 C20 C21 C24 -178.8(3) . . . . ?
C17 C16 C21 C20 1.4(4) . . . . ?
C6 C16 C21 C20 -180.0(3) . . . . ?
C17 C16 C21 C24 -179.5(3) . . . . ?
C6 C16 C21 C24 -0.9(4) . . . . ?
P1B N2 C25 C26 3.2(5) . . . . ?
P1A N2 C25 C26 -135.1(3) . . . . ?
P2A N2 C25 C26 46.6(4) . . . . ?
P2B N2 C25 C26 -174.7(3) . . . . ?
P1B N2 C25 C30 -173.6(3) . . . . ?
P1A N2 C25 C30 48.2(4) . . . . ?
P2A N2 C25 C30 -130.2(3) . . . . ?
P2B N2 C25 C30 8.5(4) . . . . ?
N2 C25 C26 C27 -178.4(3) . . . . ?
C30 C25 C26 C27 -1.6(4) . . . . ?
N2 C25 C26 C31 -1.1(4) . . . . ?
C30 C25 C26 C31 175.7(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C31 C26 C27 C28 -177.6(3) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C25 -1.6(5) . . . . ?
C28 C29 C30 C40 171.7(3) . . . . ?
C26 C25 C30 C29 2.6(4) . . . . ?
N2 C25 C30 C29 179.3(3) . . . . ?
C26 C25 C30 C40 -170.7(3) . . . . ?
N2 C25 C30 C40 6.1(4) . . . . ?
C27 C26 C31 C36 -90.5(4) . . . . ?
C25 C26 C31 C36 92.3(3) . . . . ?
C27 C26 C31 C32 88.7(4) . . . . ?
C25 C26 C31 C32 -88.5(3) . . . . ?
C36 C31 C32 C33 -4.0(4) . . . . ?
C26 C31 C32 C33 176.9(3) . . . . ?
C36 C31 C32 C37 176.4(3) . . . . ?
C26 C31 C32 C37 -2.8(4) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C37 C32 C33 C34 179.5(3) . . . . ?
C32 C33 C34 C35 3.4(5) . . . . ?
C32 C33 C34 C38 -176.0(3) . . . . ?
C33 C34 C35 C36 -2.5(5) . . . . ?
C38 C34 C35 C36 176.9(3) . . . . ?
C32 C31 C36 C35 4.8(4) . . . . ?
C26 C31 C36 C35 -176.1(3) . . . . ?
C32 C31 C36 C39 -174.4(3) . . . . ?
C26 C31 C36 C39 4.8(4) . . . . ?
C34 C35 C36 C31 -1.5(5) . . . . ?
C34 C35 C36 C39 177.6(3) . . . . ?
C29 C30 C40 C41 80.1(4) . . . . ?
C25 C30 C40 C41 -106.8(3) . . . . ?
C29 C30 C40 C45 -97.4(3) . . . . ?
C25 C30 C40 C45 75.7(4) . . . . ?
C45 C40 C41 C42 -0.4(4) . . . . ?
C30 C40 C41 C42 -177.8(3) . . . . ?
C45 C40 C41 C46 -179.2(3) . . . . ?
C30 C40 C41 C46 3.4(4) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C46 C41 C42 C43 178.8(3) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C41 C42 C43 C47 180.0(3) . . . . ?
C42 C43 C44 C45 -0.8(5) . . . . ?
C47 C43 C44 C45 179.8(3) . . . . ?
C43 C44 C45 C40 0.5(4) . . . . ?
C43 C44 C45 C48 -179.5(3) . . . . ?
C41 C40 C45 C44 0.1(4) . . . . ?
C30 C40 C45 C44 177.6(3) . . . . ?
C41 C40 C45 C48 -179.9(3) . . . . ?
C30 C40 C45 C48 -2.3(4) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_kbhm008b
_database_code_depnum_ccdc_archive 'CCDC 1976821'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H51 Cl N2 P2'
_chemical_formula_sum            'C48 H51 Cl N2 P2'
_chemical_formula_weight         753.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   12.4228(14)
_cell_length_b                   20.972(2)
_cell_length_c                   16.3967(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.795(2)
_cell_angle_gamma                90
_cell_volume                     4044.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      32.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_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            70308
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10732
_reflns_number_gt                7775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

# REFINEMENT DATA 

_refine_special_details          
;
 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)+(0.0646P)²+1.5820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10732
_refine_ls_number_parameters     526
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_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
P1A P 0.52963(5) 0.32214(3) 0.63811(4) 0.01705(16) Uani 0.7398(13) 1 d D . P A
1
P2A P 0.45357(6) 0.22768(3) 0.70823(4) 0.01883(16) Uani 0.7398(13) 1 d D . P A
1
Cl1A Cl 0.38148(8) 0.33300(4) 0.52387(5) 0.0352(2) Uani 0.7398(13) 1 d D . P A
1
P1B P 0.40823(16) 0.25362(9) 0.64345(12) 0.0216(5) Uani 0.2602(13) 1 d D . P A
2
P2B P 0.60425(15) 0.31180(9) 0.69340(12) 0.0214(5) Uani 0.2602(13) 1 d D . P A
2
Cl1B Cl 0.3300(2) 0.32000(11) 0.53853(14) 0.0323(5) Uani 0.2602(13) 1 d D . P A
2
N1 N 0.46477(13) 0.30964(7) 0.71317(10) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.54280(13) 0.24241(7) 0.64259(10) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.42980(15) 0.35333(8) 0.76481(12) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.32257(16) 0.34697(8) 0.77549(12) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.28905(17) 0.39180(9) 0.82561(14) 0.0284(4) Uani 1 1 d . . . . .
H3 H 0.2161 0.3882 0.8322 0.034 Uiso 1 1 calc R U . . .
C4 C 0.35993(18) 0.44113(9) 0.86571(14) 0.0304(5) Uani 1 1 d . . . . .
H4 H 0.3353 0.4717 0.8986 0.036 Uiso 1 1 calc R U . . .
C5 C 0.46709(17) 0.44562(9) 0.85765(13) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.5166 0.4790 0.8864 0.031 Uiso 1 1 calc R U . . .
C6 C 0.50362(15) 0.40208(8) 0.80812(12) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.24705(16) 0.29171(9) 0.73824(13) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.16256(17) 0.29679(10) 0.65793(14) 0.0298(4) Uani 1 1 d . . . . .
C9 C 0.09704(19) 0.24366(11) 0.62328(16) 0.0378(5) Uani 1 1 d . . . . .
H9 H 0.0409 0.2469 0.5681 0.045 Uiso 1 1 calc R U . . .
C10 C 0.11113(19) 0.18615(11) 0.66679(16) 0.0366(5) Uani 1 1 d . . . . .
C11 C 0.19120(18) 0.18265(10) 0.74733(15) 0.0325(5) Uani 1 1 d . . . . .
H11 H 0.1994 0.1438 0.7786 0.039 Uiso 1 1 calc R U . . .
C12 C 0.26079(17) 0.23415(9) 0.78476(14) 0.0279(4) Uani 1 1 d . . . . .
C13 C 0.1403(2) 0.35902(12) 0.60988(17) 0.0470(6) Uani 1 1 d . . . . .
H13A H 0.0886 0.3519 0.5513 0.071 Uiso 1 1 calc R U . . .
H13B H 0.2122 0.3766 0.6073 0.071 Uiso 1 1 calc R U . . .
H13C H 0.1055 0.3891 0.6398 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0374(2) 0.12912(12) 0.6275(2) 0.0535(7) Uani 1 1 d . . . . .
H14A H 0.0274 0.1270 0.5658 0.080 Uiso 1 1 calc R U . . .
H14B H -0.0370 0.1336 0.6356 0.080 Uiso 1 1 calc R U . . .
H14C H 0.0742 0.0900 0.6557 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3470(2) 0.22657(11) 0.87287(16) 0.0384(5) Uani 1 1 d . . . . .
H15A H 0.4107 0.2006 0.8688 0.058 Uiso 1 1 calc R U . . .
H15B H 0.3115 0.2055 0.9111 0.058 Uiso 1 1 calc R U . . .
H15C H 0.3751 0.2686 0.8962 0.058 Uiso 1 1 calc R U . . .
C16 C 0.62344(15) 0.40618(8) 0.80766(12) 0.0196(4) Uani 1 1 d . . . . .
C17 C 0.70542(17) 0.36422(9) 0.85951(13) 0.0250(4) Uani 1 1 d . . . . .
C18 C 0.81715(17) 0.37005(9) 0.86121(13) 0.0266(4) Uani 1 1 d . . . . .
H18 H 0.8727 0.3419 0.8964 0.032 Uiso 1 1 calc R U . . .
C19 C 0.85026(16) 0.41571(9) 0.81309(12) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.76832(16) 0.45646(9) 0.76217(12) 0.0229(4) Uani 1 1 d . . . . .
H20 H 0.7900 0.4879 0.7288 0.027 Uiso 1 1 calc R U . . .
C21 C 0.65522(16) 0.45253(8) 0.75858(12) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.6727(2) 0.31322(11) 0.91210(15) 0.0359(5) Uani 1 1 d . . . . .
H22A H 0.6216 0.2825 0.8734 0.054 Uiso 1 1 calc R U . . .
H22B H 0.6340 0.3329 0.9492 0.054 Uiso 1 1 calc R U . . .
H22C H 0.7412 0.2912 0.9478 0.054 Uiso 1 1 calc R U . . .
C23 C 0.97239(17) 0.42061(11) 0.81571(15) 0.0333(5) Uani 1 1 d . . . . .
H23A H 1.0046 0.3777 0.8181 0.050 Uiso 1 1 calc R U . . .
H23B H 1.0160 0.4448 0.8669 0.050 Uiso 1 1 calc R U . . .
H23C H 0.9759 0.4425 0.7638 0.050 Uiso 1 1 calc R U . . .
C24 C 0.56835(18) 0.49648(10) 0.70018(14) 0.0324(5) Uani 1 1 d . . . . .
H24A H 0.6020 0.5186 0.6616 0.049 Uiso 1 1 calc R U . . .
H24B H 0.5440 0.5278 0.7350 0.049 Uiso 1 1 calc R U . . .
H24C H 0.5025 0.4716 0.6660 0.049 Uiso 1 1 calc R U . . .
C25 C 0.59029(15) 0.19722(8) 0.60008(11) 0.0183(3) Uani 1 1 d . . . . .
C26 C 0.64973(15) 0.21610(8) 0.54427(11) 0.0193(3) Uani 1 1 d . . . . .
C27 C 0.69708(17) 0.16964(9) 0.50556(13) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.7370 0.1823 0.4676 0.031 Uiso 1 1 calc R U . . .
C28 C 0.68735(18) 0.10548(9) 0.52102(13) 0.0283(4) Uani 1 1 d . . . . .
H28 H 0.7189 0.0744 0.4932 0.034 Uiso 1 1 calc R U . . .
C29 C 0.63134(17) 0.08707(9) 0.57723(12) 0.0251(4) Uani 1 1 d . . . . .
H29 H 0.6252 0.0430 0.5884 0.030 Uiso 1 1 calc R U . . .
C30 C 0.58353(16) 0.13183(8) 0.61802(11) 0.0203(4) Uani 1 1 d . . . . .
C31 C 0.53687(17) 0.10969(8) 0.68647(12) 0.0224(4) Uani 1 1 d . . . . .
C32 C 0.42813(18) 0.08392(9) 0.66632(13) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.39005(19) 0.06379(9) 0.73368(14) 0.0306(5) Uani 1 1 d . . . . .
H33 H 0.3155 0.0469 0.7206 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4580(2) 0.06786(9) 0.81866(14) 0.0328(5) Uani 1 1 d . . . . .
C35 C 0.5670(2) 0.09238(10) 0.83714(13) 0.0327(5) Uani 1 1 d . . . . .
H35 H 0.6144 0.0950 0.8955 0.039 Uiso 1 1 calc R U . . .
C36 C 0.60838(18) 0.11319(9) 0.77275(13) 0.0279(4) Uani 1 1 d . . . . .
C37 C 0.35124(19) 0.07841(11) 0.57475(14) 0.0343(5) Uani 1 1 d . . . . .
H37A H 0.3556 0.1177 0.5435 0.051 Uiso 1 1 calc R U . . .
H37B H 0.2728 0.0718 0.5740 0.051 Uiso 1 1 calc R U . . .
H37C H 0.3751 0.0421 0.5470 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4144(3) 0.04598(12) 0.89016(16) 0.0467(6) Uani 1 1 d . . . . .
H38A H 0.3556 0.0135 0.8679 0.070 Uiso 0.50(3) 1 calc R U P B 1
H38B H 0.3821 0.0824 0.9117 0.070 Uiso 0.50(3) 1 calc R U P B 1
H38C H 0.4773 0.0279 0.9372 0.070 Uiso 0.50(3) 1 calc R U P B 1
H38D H 0.4509 0.0710 0.9423 0.070 Uiso 0.50(3) 1 calc R U P B 2
H38E H 0.4322 0.0007 0.9020 0.070 Uiso 0.50(3) 1 calc R U P B 2
H38F H 0.3319 0.0521 0.8725 0.070 Uiso 0.50(3) 1 calc R U P B 2
C39 C 0.72553(19) 0.14104(12) 0.79523(14) 0.0369(5) Uani 1 1 d . . . . .
H39A H 0.7641 0.1235 0.7567 0.055 Uiso 1 1 calc R U . . .
H39B H 0.7689 0.1303 0.8550 0.055 Uiso 1 1 calc R U . . .
H39C H 0.7201 0.1875 0.7888 0.055 Uiso 1 1 calc R U . . .
C40 C 0.67080(15) 0.28464(8) 0.52975(11) 0.0194(4) Uani 1 1 d . . . . .
C41 C 0.60403(16) 0.31649(9) 0.45589(12) 0.0225(4) Uani 1 1 d . . . . .
C42 C 0.62375(17) 0.38114(9) 0.44699(13) 0.0277(4) Uani 1 1 d . . . . .
H42 H 0.5773 0.4033 0.3976 0.033 Uiso 1 1 calc R U . . .
C43 C 0.70898(17) 0.41397(9) 0.50794(13) 0.0263(4) Uani 1 1 d . . . . .
C44 C 0.78007(17) 0.38037(9) 0.57668(13) 0.0259(4) Uani 1 1 d . . . . .
H44 H 0.8428 0.4017 0.6163 0.031 Uiso 1 1 calc R U . . .
C45 C 0.76245(16) 0.31603(9) 0.58957(12) 0.0228(4) Uani 1 1 d . . . . .
C46 C 0.51354(18) 0.28211(10) 0.38584(14) 0.0332(5) Uani 1 1 d . . . . .
H46A H 0.4751 0.3123 0.3402 0.050 Uiso 1 1 calc R U . . .
H46B H 0.4580 0.2634 0.4099 0.050 Uiso 1 1 calc R U . . .
H46C H 0.5487 0.2482 0.3619 0.050 Uiso 1 1 calc R U . . .
C47 C 0.7231(2) 0.48504(10) 0.50047(16) 0.0381(5) Uani 1 1 d . . . . .
H47A H 0.6968 0.4974 0.4396 0.057 Uiso 1 1 calc R U . . .
H47B H 0.8035 0.4964 0.5262 0.057 Uiso 1 1 calc R U . . .
H47C H 0.6781 0.5075 0.5308 0.057 Uiso 1 1 calc R U . . .
C48 C 0.8380(2) 0.28223(11) 0.66801(15) 0.0379(5) Uani 1 1 d . . . . .
H48A H 0.8503 0.2382 0.6529 0.057 Uiso 1 1 calc R U . . .
H48B H 0.8017 0.2820 0.7129 0.057 Uiso 1 1 calc R U . . .
H48C H 0.9112 0.3044 0.6893 0.057 Uiso 1 1 calc R U . . .
H1A H 0.361(2) 0.2150(13) 0.6397(16) 0.012(6) Uiso 0.7398(13) 1 d . . P A 1
H1B H 0.576(7) 0.354(4) 0.629(5) 0.018 Uiso 0.2602(13) 1 d . 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
P1A N2 1.6796(16) . ?
P1A N1 1.6948(15) . ?
P1A Cl1A 2.1740(10) . ?
P1A P2A 2.6153(9) . ?
P2A N1 1.7243(15) . ?
P2A N2 1.8031(16) . ?
P2A H1A 1.35(3) . ?
P1B N1 1.632(2) . ?
P1B N2 1.693(2) . ?
P1B Cl1B 2.183(3) . ?
P1B P2B 2.609(3) . ?
P2B N2 1.728(2) . ?
P2B N1 1.863(2) . ?
P2B H1B 1.34(8) . ?
N1 C1 1.408(2) . ?
N2 C25 1.413(2) . ?
C1 C6 1.404(3) . ?
C1 C2 1.405(2) . ?
C2 C3 1.397(3) . ?
C2 C7 1.492(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.493(2) . ?
C7 C8 1.399(3) . ?
C7 C12 1.409(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.503(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 C14 1.518(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.504(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(2) . ?
C16 C17 1.406(3) . ?
C17 C18 1.385(3) . ?
C17 C22 1.510(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 C23 1.507(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.505(3) . ?
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(2) . ?
C25 C30 1.411(2) . ?
C26 C27 1.393(2) . ?
C26 C40 1.494(2) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.494(2) . ?
C31 C32 1.392(3) . ?
C31 C36 1.409(3) . ?
C32 C33 1.399(3) . ?
C32 C37 1.502(3) . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C34 C38 1.513(3) . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.500(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.398(3) . ?
C40 C45 1.404(3) . ?
C41 C42 1.394(3) . ?
C41 C46 1.507(3) . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(3) . ?
C43 C47 1.510(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.503(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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 P1A N1 82.91(7) . . ?
N2 P1A Cl1A 100.69(7) . . ?
N1 P1A Cl1A 99.98(7) . . ?
N2 P1A P2A 43.15(5) . . ?
N1 P1A P2A 40.52(5) . . ?
Cl1A P1A P2A 97.62(4) . . ?
N1 P2A N2 78.55(7) . . ?
N1 P2A P1A 39.69(5) . . ?
N2 P2A P1A 39.57(5) . . ?
N1 P2A H1A 105.6(11) . . ?
N2 P2A H1A 93.6(11) . . ?
P1A P2A H1A 96.7(11) . . ?
N1 P1B N2 84.41(11) . . ?
N1 P1B Cl1B 94.29(12) . . ?
N2 P1B Cl1B 105.80(13) . . ?
N1 P1B P2B 45.23(8) . . ?
N2 P1B P2B 40.80(7) . . ?
Cl1B P1B P2B 94.75(11) . . ?
N2 P2B N1 76.83(10) . . ?
N2 P2B P1B 39.81(7) . . ?
N1 P2B P1B 38.45(7) . . ?
N2 P2B H1B 102(3) . . ?
N1 P2B H1B 98(3) . . ?
P1B P2B H1B 95(3) . . ?
C1 N1 P1B 138.01(15) . . ?
C1 N1 P1A 130.32(12) . . ?
C1 N1 P2A 129.88(12) . . ?
P1A N1 P2A 99.80(8) . . ?
C1 N1 P2B 124.97(13) . . ?
P1B N1 P2B 96.32(11) . . ?
C25 N2 P1A 134.13(13) . . ?
C25 N2 P1B 131.88(14) . . ?
C25 N2 P2B 127.80(14) . . ?
P1B N2 P2B 99.39(11) . . ?
C25 N2 P2A 127.89(12) . . ?
P1A N2 P2A 97.28(7) . . ?
C6 C1 C2 119.82(16) . . ?
C6 C1 N1 120.02(16) . . ?
C2 C1 N1 120.13(16) . . ?
C3 C2 C1 118.92(17) . . ?
C3 C2 C7 119.73(16) . . ?
C1 C2 C7 121.27(16) . . ?
C4 C3 C2 121.28(17) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.45(17) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.07(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.36(17) . . ?
C5 C6 C16 118.57(17) . . ?
C1 C6 C16 121.94(15) . . ?
C8 C7 C12 119.90(18) . . ?
C8 C7 C2 120.54(17) . . ?
C12 C7 C2 119.56(18) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 C13 119.8(2) . . ?
C7 C8 C13 121.01(19) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 C14 121.1(2) . . ?
C9 C10 C14 120.6(2) . . ?
C10 C11 C12 122.3(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.4(2) . . ?
C11 C12 C15 119.28(19) . . ?
C7 C12 C15 122.35(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 . . ?
C21 C16 C17 119.98(17) . . ?
C21 C16 C6 120.65(16) . . ?
C17 C16 C6 119.34(16) . . ?
C18 C17 C16 118.89(17) . . ?
C18 C17 C22 120.25(18) . . ?
C16 C17 C22 120.85(18) . . ?
C17 C18 C19 121.96(18) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 118.35(17) . . ?
C20 C19 C23 120.86(18) . . ?
C18 C19 C23 120.79(18) . . ?
C19 C20 C21 121.74(17) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.08(17) . . ?
C20 C21 C24 119.91(17) . . ?
C16 C21 C24 120.97(17) . . ?
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 119.25(15) . . ?
C26 C25 N2 121.52(16) . . ?
C30 C25 N2 119.13(15) . . ?
C27 C26 C25 119.17(16) . . ?
C27 C26 C40 118.64(16) . . ?
C25 C26 C40 122.05(15) . . ?
C28 C27 C26 121.54(17) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.26(17) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.22(17) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.49(16) . . ?
C29 C30 C31 118.72(16) . . ?
C25 C30 C31 121.49(15) . . ?
C32 C31 C36 120.54(17) . . ?
C32 C31 C30 121.61(17) . . ?
C36 C31 C30 117.80(17) . . ?
C31 C32 C33 118.59(19) . . ?
C31 C32 C37 121.53(17) . . ?
C33 C32 C37 119.87(19) . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.70(18) . . ?
C33 C34 C38 120.6(2) . . ?
C35 C34 C38 120.7(2) . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 118.7(2) . . ?
C35 C36 C39 120.30(19) . . ?
C31 C36 C39 121.00(18) . . ?
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 . . ?
C34 C38 H38D 109.5 . . ?
C34 C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C34 C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 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 120.15(16) . . ?
C41 C40 C26 120.83(16) . . ?
C45 C40 C26 118.95(16) . . ?
C42 C41 C40 118.71(18) . . ?
C42 C41 C46 119.92(18) . . ?
C40 C41 C46 121.36(16) . . ?
C43 C42 C41 121.89(19) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 118.38(17) . . ?
C44 C43 C47 120.64(19) . . ?
C42 C43 C47 121.0(2) . . ?
C43 C44 C45 121.84(18) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 118.66(17) . . ?
C44 C45 C48 120.06(18) . . ?
C40 C45 C48 121.24(17) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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 -176.8(2) . . . . ?
Cl1B P1B N1 C1 77.7(2) . . . . ?
P2B P1B N1 C1 170.1(3) . . . . ?
N2 P1B N1 P2B 13.05(11) . . . . ?
Cl1B P1B N1 P2B -92.43(12) . . . . ?
N2 P1A N1 C1 170.47(18) . . . . ?
Cl1A P1A N1 C1 -89.87(17) . . . . ?
P2A P1A N1 C1 -179.9(2) . . . . ?
N2 P1A N1 P2A -9.59(9) . . . . ?
Cl1A P1A N1 P2A 90.08(7) . . . . ?
N2 P2A N1 C1 -171.02(18) . . . . ?
P1A P2A N1 C1 179.9(2) . . . . ?
N2 P2A N1 P1A 9.04(8) . . . . ?
N2 P2B N1 C1 174.97(16) . . . . ?
P1B P2B N1 C1 -172.0(2) . . . . ?
N2 P2B N1 P1B -13.07(12) . . . . ?
N1 P1A N2 C25 179.75(19) . . . . ?
Cl1A P1A N2 C25 80.88(18) . . . . ?
P2A P1A N2 C25 170.6(2) . . . . ?
N1 P1A N2 P2A 9.10(8) . . . . ?
Cl1A P1A N2 P2A -89.77(7) . . . . ?
N1 P1B N2 C25 176.48(18) . . . . ?
Cl1B P1B N2 C25 -90.63(19) . . . . ?
P2B P1B N2 C25 -169.3(2) . . . . ?
N1 P1B N2 P2B -14.20(12) . . . . ?
Cl1B P1B N2 P2B 78.69(13) . . . . ?
N1 P2B N2 C25 -177.37(17) . . . . ?
P1B P2B N2 C25 169.9(2) . . . . ?
N1 P2B N2 P1B 12.69(11) . . . . ?
N1 P2A N2 C25 179.44(17) . . . . ?
P1A P2A N2 C25 -171.5(2) . . . . ?
N1 P2A N2 P1A -9.06(8) . . . . ?
P1B N1 C1 C6 -169.94(18) . . . . ?
P1A N1 C1 C6 -46.4(3) . . . . ?
P2A N1 C1 C6 133.65(16) . . . . ?
P2B N1 C1 C6 -1.9(3) . . . . ?
P1B N1 C1 C2 12.2(3) . . . . ?
P1A N1 C1 C2 135.75(16) . . . . ?
P2A N1 C1 C2 -44.2(3) . . . . ?
P2B N1 C1 C2 -179.76(15) . . . . ?
C6 C1 C2 C3 3.5(3) . . . . ?
N1 C1 C2 C3 -178.65(17) . . . . ?
C6 C1 C2 C7 -173.31(17) . . . . ?
N1 C1 C2 C7 4.5(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C7 C2 C3 C4 175.69(19) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C16 -175.07(18) . . . . ?
C2 C1 C6 C5 -3.3(3) . . . . ?
N1 C1 C6 C5 178.82(17) . . . . ?
C2 C1 C6 C16 172.39(17) . . . . ?
N1 C1 C6 C16 -5.4(3) . . . . ?
C3 C2 C7 C8 88.1(2) . . . . ?
C1 C2 C7 C8 -95.1(2) . . . . ?
C3 C2 C7 C12 -91.6(2) . . . . ?
C1 C2 C7 C12 85.2(2) . . . . ?
C12 C7 C8 C9 -3.2(3) . . . . ?
C2 C7 C8 C9 177.14(18) . . . . ?
C12 C7 C8 C13 175.4(2) . . . . ?
C2 C7 C8 C13 -4.2(3) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C13 C8 C9 C10 -177.2(2) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C8 C9 C10 C14 179.4(2) . . . . ?
C9 C10 C11 C12 -2.4(3) . . . . ?
C14 C10 C11 C12 179.5(2) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C10 C11 C12 C15 -179.6(2) . . . . ?
C8 C7 C12 C11 2.2(3) . . . . ?
C2 C7 C12 C11 -178.18(17) . . . . ?
C8 C7 C12 C15 -177.59(19) . . . . ?
C2 C7 C12 C15 2.0(3) . . . . ?
C5 C6 C16 C21 -77.9(2) . . . . ?
C1 C6 C16 C21 106.3(2) . . . . ?
C5 C6 C16 C17 100.0(2) . . . . ?
C1 C6 C16 C17 -75.8(2) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C6 C16 C17 C18 -177.49(17) . . . . ?
C21 C16 C17 C22 -179.16(18) . . . . ?
C6 C16 C17 C22 3.0(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C22 C17 C18 C19 179.22(19) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C17 C18 C19 C23 -179.53(19) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C23 C19 C20 C21 179.72(18) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?
C19 C20 C21 C24 -178.09(18) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C6 C16 C21 C20 177.65(17) . . . . ?
C17 C16 C21 C24 177.82(18) . . . . ?
C6 C16 C21 C24 -4.3(3) . . . . ?
P1A N2 C25 C26 5.7(3) . . . . ?
P1B N2 C25 C26 122.9(2) . . . . ?
P2B N2 C25 C26 -43.7(3) . . . . ?
P2A N2 C25 C26 173.90(14) . . . . ?
P1A N2 C25 C30 -178.06(14) . . . . ?
P1B N2 C25 C30 -60.8(3) . . . . ?
P2B N2 C25 C30 132.55(18) . . . . ?
P2A N2 C25 C30 -9.8(3) . . . . ?
C30 C25 C26 C27 2.3(3) . . . . ?
N2 C25 C26 C27 178.54(17) . . . . ?
C30 C25 C26 C40 -173.39(17) . . . . ?
N2 C25 C26 C40 2.9(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C40 C26 C27 C28 175.56(19) . . . . ?
C26 C27 C28 C29 -1.2(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C25 1.4(3) . . . . ?
C28 C29 C30 C31 -172.37(19) . . . . ?
C26 C25 C30 C29 -2.9(3) . . . . ?
N2 C25 C30 C29 -179.20(17) . . . . ?
C26 C25 C30 C31 170.75(17) . . . . ?
N2 C25 C30 C31 -5.6(3) . . . . ?
C29 C30 C31 C32 -82.6(2) . . . . ?
C25 C30 C31 C32 103.7(2) . . . . ?
C29 C30 C31 C36 94.8(2) . . . . ?
C25 C30 C31 C36 -78.9(2) . . . . ?
C36 C31 C32 C33 2.3(3) . . . . ?
C30 C31 C32 C33 179.62(17) . . . . ?
C36 C31 C32 C37 -178.70(18) . . . . ?
C30 C31 C32 C37 -1.4(3) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C37 C32 C33 C34 179.83(19) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C32 C33 C34 C38 179.74(19) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C38 C34 C35 C36 -179.5(2) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C34 C35 C36 C39 178.38(19) . . . . ?
C32 C31 C36 C35 -2.0(3) . . . . ?
C30 C31 C36 C35 -179.46(17) . . . . ?
C32 C31 C36 C39 -179.80(19) . . . . ?
C30 C31 C36 C39 2.8(3) . . . . ?
C27 C26 C40 C41 83.4(2) . . . . ?
C25 C26 C40 C41 -100.9(2) . . . . ?
C27 C26 C40 C45 -93.6(2) . . . . ?
C25 C26 C40 C45 82.1(2) . . . . ?
C45 C40 C41 C42 -5.8(3) . . . . ?
C26 C40 C41 C42 177.27(16) . . . . ?
C45 C40 C41 C46 173.14(18) . . . . ?
C26 C40 C41 C46 -3.8(3) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C46 C41 C42 C43 -177.30(19) . . . . ?
C41 C42 C43 C44 3.8(3) . . . . ?
C41 C42 C43 C47 -175.26(19) . . . . ?
C42 C43 C44 C45 -5.2(3) . . . . ?
C47 C43 C44 C45 173.84(18) . . . . ?
C43 C44 C45 C40 1.2(3) . . . . ?
C43 C44 C45 C48 -176.51(19) . . . . ?
C41 C40 C45 C44 4.4(3) . . . . ?
C26 C40 C45 C44 -178.56(16) . . . . ?
C41 C40 C45 C48 -177.93(18) . . . . ?
C26 C40 C45 C48 -0.9(3) . . . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.057

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_kbhm04b
_database_code_depnum_ccdc_archive 'CCDC 1976820'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H51 N3 O P2'
_chemical_formula_sum            'C49 H51 N3 O P2'
_chemical_formula_weight         759.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 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                   16.5127(10)
_cell_length_b                   15.4285(8)
_cell_length_c                   16.5927(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.549(2)
_cell_angle_gamma                90
_cell_volume                     4225.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9398
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      31.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141261
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         29.999
_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             12307
_reflns_number_gt                9088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

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

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+2.7825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12307
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.61566(2) 0.33977(3) 0.33793(2) 0.01785(9) Uani 1 1 d . . . . .
P2 P 0.50491(2) 0.21795(2) 0.32623(2) 0.01536(9) Uani 1 1 d . . . . .
O1 O 0.54848(10) -0.02081(9) 0.29046(10) 0.0446(4) Uani 1 1 d . . . . .
N1 N 0.56966(7) 0.26192(8) 0.39612(7) 0.0148(2) Uani 1 1 d . . . . .
N2 N 0.53978(8) 0.30194(8) 0.26886(7) 0.0162(2) Uani 1 1 d . . . . .
N3 N 0.56640(9) 0.13144(9) 0.29316(8) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.57611(9) 0.25057(9) 0.48034(8) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.50648(9) 0.23826(10) 0.52623(9) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.51592(11) 0.22439(12) 0.60889(10) 0.0266(4) Uani 1 1 d . . . . .
H3 H 0.4695 0.2128 0.6398 0.032 Uiso 1 1 calc R U . . .
C4 C 0.59149(11) 0.22715(14) 0.64688(10) 0.0333(4) Uani 1 1 d . . . . .
H4 H 0.5967 0.2184 0.7034 0.040 Uiso 1 1 calc R U . . .
C5 C 0.65953(10) 0.24283(13) 0.60187(10) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.7112 0.2463 0.6282 0.033 Uiso 1 1 calc R U . . .
C6 C 0.65304(9) 0.25351(10) 0.51848(9) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.42249(9) 0.24386(11) 0.49087(9) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.38981(10) 0.32555(11) 0.47185(10) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.30938(11) 0.33050(13) 0.44477(11) 0.0313(4) Uani 1 1 d . . . . .
H9 H 0.2873 0.3856 0.4312 0.038 Uiso 1 1 calc R U . . .
C10 C 0.26081(11) 0.25828(15) 0.43692(11) 0.0359(5) Uani 1 1 d . . . . .
C11 C 0.29499(11) 0.17785(14) 0.45384(11) 0.0343(4) Uani 1 1 d . . . . .
H11 H 0.2626 0.1273 0.4472 0.041 Uiso 1 1 calc R U . . .
C12 C 0.37552(10) 0.16910(12) 0.48039(10) 0.0258(3) Uani 1 1 d . . . . .
C13 C 0.43954(12) 0.40714(12) 0.48003(12) 0.0321(4) Uani 1 1 d . . . . .
H13A H 0.4865 0.4032 0.4454 0.048 Uiso 1 1 calc R U . . .
H13B H 0.4581 0.4141 0.5363 0.048 Uiso 1 1 calc R U . . .
H13C H 0.4063 0.4571 0.4638 0.048 Uiso 1 1 calc R U . . .
C14 C 0.17258(12) 0.2664(2) 0.41065(16) 0.0573(7) Uani 1 1 d . . . . .
H14A H 0.1648 0.3196 0.3792 0.086 Uiso 1 1 calc R U . . .
H14B H 0.1389 0.2685 0.4583 0.086 Uiso 1 1 calc R U . . .
H14C H 0.1570 0.2162 0.3774 0.086 Uiso 1 1 calc R U . . .
C15 C 0.41133(13) 0.08074(12) 0.49471(13) 0.0374(4) Uani 1 1 d . . . . .
H15A H 0.3736 0.0365 0.4740 0.056 Uiso 1 1 calc R U . . .
H15B H 0.4210 0.0720 0.5527 0.056 Uiso 1 1 calc R U . . .
H15C H 0.4627 0.0761 0.4668 0.056 Uiso 1 1 calc R U . . .
C16 C 0.72779(9) 0.26453(10) 0.47061(9) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.76115(9) 0.19151(10) 0.43311(9) 0.0174(3) Uani 1 1 d . . . . .
C18 C 0.82890(9) 0.20124(11) 0.38603(9) 0.0200(3) Uani 1 1 d . . . . .
H18 H 0.8505 0.1520 0.3598 0.024 Uiso 1 1 calc R U . . .
C19 C 0.86578(9) 0.28156(11) 0.37640(9) 0.0220(3) Uani 1 1 d . . . . .
C20 C 0.83352(10) 0.35263(11) 0.41558(10) 0.0226(3) Uani 1 1 d . . . . .
H20 H 0.8586 0.4076 0.4100 0.027 Uiso 1 1 calc R U . . .
C21 C 0.76517(9) 0.34557(10) 0.46302(9) 0.0190(3) Uani 1 1 d . . . . .
C22 C 0.72532(11) 0.10280(11) 0.44510(11) 0.0252(3) Uani 1 1 d . . . . .
H22A H 0.6690 0.1024 0.4250 0.038 Uiso 1 1 calc R U . . .
H22B H 0.7271 0.0884 0.5026 0.038 Uiso 1 1 calc R U . . .
H22C H 0.7566 0.0599 0.4154 0.038 Uiso 1 1 calc R U . . .
C23 C 0.94120(11) 0.28995(14) 0.32752(12) 0.0340(4) Uani 1 1 d . . . . .
H23A H 0.9445 0.2409 0.2902 0.051 Uiso 1 1 calc R U . . .
H23B H 0.9890 0.2902 0.3638 0.051 Uiso 1 1 calc R U . . .
H23C H 0.9390 0.3442 0.2968 0.051 Uiso 1 1 calc R U . . .
C24 C 0.73351(11) 0.42502(11) 0.50428(11) 0.0285(4) Uani 1 1 d . . . . .
H24A H 0.7749 0.4706 0.5043 0.043 Uiso 1 1 calc R U . . .
H24B H 0.7204 0.4107 0.5600 0.043 Uiso 1 1 calc R U . . .
H24C H 0.6846 0.4456 0.4754 0.043 Uiso 1 1 calc R U . . .
C25 C 0.52763(9) 0.32241(10) 0.18654(9) 0.0171(3) Uani 1 1 d . . . . .
C26 C 0.56671(10) 0.39568(10) 0.15458(9) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.55633(12) 0.41560(12) 0.07299(10) 0.0299(4) Uani 1 1 d . . . . .
H27 H 0.5839 0.4641 0.0516 0.036 Uiso 1 1 calc R U . . .
C28 C 0.50673(13) 0.36630(13) 0.02260(10) 0.0338(4) Uani 1 1 d . . . . .
H28 H 0.5007 0.3801 -0.0330 0.041 Uiso 1 1 calc R U . . .
C29 C 0.46625(11) 0.29675(12) 0.05452(10) 0.0284(4) Uani 1 1 d . . . . .
H29 H 0.4310 0.2637 0.0204 0.034 Uiso 1 1 calc R U . . .
C30 C 0.47551(10) 0.27334(10) 0.13551(9) 0.0201(3) Uani 1 1 d . . . . .
C31 C 0.61523(10) 0.45590(10) 0.20699(9) 0.0198(3) Uani 1 1 d . . . . .
C32 C 0.57482(11) 0.52099(11) 0.24992(10) 0.0237(3) Uani 1 1 d . . . . .
C33 C 0.62004(12) 0.57833(11) 0.29721(10) 0.0265(4) Uani 1 1 d . . . . .
H33 H 0.5928 0.6223 0.3260 0.032 Uiso 1 1 calc R U . . .
C34 C 0.70379(11) 0.57335(11) 0.30378(10) 0.0258(4) Uani 1 1 d . . . . .
C35 C 0.74261(11) 0.50859(11) 0.26144(10) 0.0248(3) Uani 1 1 d . . . . .
H35 H 0.7999 0.5040 0.2662 0.030 Uiso 1 1 calc R U . . .
C36 C 0.70008(10) 0.45024(10) 0.21228(9) 0.0216(3) Uani 1 1 d . . . . .
C37 C 0.48380(12) 0.52756(13) 0.24638(13) 0.0351(4) Uani 1 1 d . . . . .
H37A H 0.4649 0.5324 0.1901 0.053 Uiso 1 1 calc R U . . .
H37B H 0.4668 0.5789 0.2763 0.053 Uiso 1 1 calc R U . . .
H37C H 0.4604 0.4756 0.2705 0.053 Uiso 1 1 calc R U . . .
C38 C 0.75263(13) 0.63754(13) 0.35381(12) 0.0373(5) Uani 1 1 d . . . . .
H38A H 0.7923 0.6660 0.3198 0.056 Uiso 1 1 calc R U . . .
H38B H 0.7809 0.6070 0.3981 0.056 Uiso 1 1 calc R U . . .
H38C H 0.7163 0.6812 0.3760 0.056 Uiso 1 1 calc R U . . .
C39 C 0.74618(11) 0.38286(12) 0.16627(11) 0.0293(4) Uani 1 1 d . . . . .
H39A H 0.7105 0.3336 0.1537 0.044 Uiso 1 1 calc R U . . .
H39B H 0.7927 0.3629 0.1992 0.044 Uiso 1 1 calc R U . . .
H39C H 0.7652 0.4082 0.1161 0.044 Uiso 1 1 calc R U . . .
C40 C 0.42552(9) 0.19959(10) 0.16429(9) 0.0203(3) Uani 1 1 d . . . . .
C41 C 0.44364(11) 0.11362(11) 0.14240(11) 0.0273(4) Uani 1 1 d . . . . .
C42 C 0.39533(13) 0.04708(12) 0.17051(13) 0.0354(4) Uani 1 1 d . . . . .
H42 H 0.4082 -0.0110 0.1568 0.043 Uiso 1 1 calc R U . . .
C43 C 0.32912(13) 0.06266(13) 0.21780(13) 0.0363(4) Uani 1 1 d . . . . .
C44 C 0.30975(11) 0.14773(12) 0.23578(11) 0.0307(4) Uani 1 1 d . . . . .
H44 H 0.2634 0.1594 0.2667 0.037 Uiso 1 1 calc R U . . .
C45 C 0.35684(10) 0.21650(11) 0.20953(10) 0.0225(3) Uani 1 1 d . . . . .
C46 C 0.51458(13) 0.09356(14) 0.09044(13) 0.0394(5) Uani 1 1 d . . . . .
H46A H 0.5009 0.1085 0.0343 0.059 Uiso 1 1 calc R U . . .
H46B H 0.5274 0.0316 0.0942 0.059 Uiso 1 1 calc R U . . .
H46C H 0.5617 0.1275 0.1090 0.059 Uiso 1 1 calc R U . . .
C47 C 0.27864(17) -0.01121(16) 0.24896(18) 0.0593(7) Uani 1 1 d . . . . .
H47A H 0.2414 -0.0315 0.2060 0.089 Uiso 1 1 calc R U . . .
H47B H 0.2475 0.0089 0.2948 0.089 Uiso 1 1 calc R U . . .
H47C H 0.3143 -0.0589 0.2663 0.089 Uiso 1 1 calc R U . . .
C48 C 0.33430(10) 0.30779(12) 0.23110(11) 0.0274(4) Uani 1 1 d . . . . .
H48A H 0.3339 0.3439 0.1825 0.041 Uiso 1 1 calc R U . . .
H48B H 0.3740 0.3308 0.2705 0.041 Uiso 1 1 calc R U . . .
H48C H 0.2804 0.3082 0.2543 0.041 Uiso 1 1 calc R U . . .
C49 C 0.55479(11) 0.05469(12) 0.29254(11) 0.0277(4) Uani 1 1 d . . . . .
H1 H 0.6760(12) 0.2947(13) 0.3086(12) 0.027(5) Uiso 1 1 d . . . . .


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

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.7296(12) . ?
P1 N2 1.7738(13) . ?
P1 P2 2.6260(5) . ?
P1 H1 1.32(2) . ?
P2 N1 1.6974(13) . ?
P2 N2 1.7165(13) . ?
P2 N3 1.7731(14) . ?
O1 C49 1.170(2) . ?
N1 C1 1.4096(18) . ?
N2 C25 1.4110(18) . ?
N3 C49 1.199(2) . ?
C1 C6 1.405(2) . ?
C1 C2 1.409(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.494(2) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.496(2) . ?
C7 C12 1.398(2) . ?
C7 C8 1.404(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.507(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C14 1.515(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.502(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.402(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.506(2) . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 C23 1.510(2) . ?
C20 C21 1.398(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.505(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 1.411(2) . ?
C25 C26 1.412(2) . ?
C26 C27 1.394(2) . ?
C26 C31 1.491(2) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.492(2) . ?
C31 C36 1.404(2) . ?
C31 C32 1.409(2) . ?
C32 C33 1.387(2) . ?
C32 C37 1.506(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 C38 1.511(3) . ?
C35 C36 1.392(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 C45 1.401(2) . ?
C40 C41 1.410(2) . ?
C41 C42 1.388(3) . ?
C41 C46 1.505(3) . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(3) . ?
C43 C47 1.511(3) . ?
C44 C45 1.392(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.503(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 . ?

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 79.57(6) . . ?
N1 P1 P2 39.53(4) . . ?
N2 P1 P2 40.39(4) . . ?
N1 P1 H1 100.8(9) . . ?
N2 P1 H1 96.7(9) . . ?
P2 P1 H1 97.3(9) . . ?
N1 P2 N2 82.10(6) . . ?
N1 P2 N3 99.03(6) . . ?
N2 P2 N3 101.14(7) . . ?
N1 P2 P1 40.43(4) . . ?
N2 P2 P1 42.04(4) . . ?
N3 P2 P1 99.10(5) . . ?
C1 N1 P2 131.07(10) . . ?
C1 N1 P1 128.11(10) . . ?
P2 N1 P1 100.03(6) . . ?
C25 N2 P2 131.66(10) . . ?
C25 N2 P1 129.14(10) . . ?
P2 N2 P1 97.58(6) . . ?
C49 N3 P2 130.77(14) . . ?
C6 C1 C2 120.14(13) . . ?
C6 C1 N1 119.08(13) . . ?
C2 C1 N1 120.77(13) . . ?
C3 C2 C1 118.80(14) . . ?
C3 C2 C7 118.28(14) . . ?
C1 C2 C7 122.85(13) . . ?
C4 C3 C2 121.31(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.59(15) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.87(15) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.18(14) . . ?
C5 C6 C16 119.86(14) . . ?
C1 C6 C16 120.91(13) . . ?
C12 C7 C8 120.28(15) . . ?
C12 C7 C2 120.47(15) . . ?
C8 C7 C2 119.18(14) . . ?
C9 C8 C7 118.64(16) . . ?
C9 C8 C13 119.73(16) . . ?
C7 C8 C13 121.63(15) . . ?
C10 C9 C8 122.28(18) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.13(16) . . ?
C9 C10 C14 120.9(2) . . ?
C11 C10 C14 120.9(2) . . ?
C10 C11 C12 121.92(18) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.67(17) . . ?
C11 C12 C15 120.34(17) . . ?
C7 C12 C15 120.96(16) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 119.74(14) . . ?
C21 C16 C6 121.40(14) . . ?
C17 C16 C6 118.86(14) . . ?
C18 C17 C16 119.54(14) . . ?
C18 C17 C22 119.83(14) . . ?
C16 C17 C22 120.62(14) . . ?
C17 C18 C19 121.47(15) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.35(14) . . ?
C20 C19 C23 121.09(16) . . ?
C18 C19 C23 120.51(16) . . ?
C19 C20 C21 121.88(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.98(14) . . ?
C20 C21 C24 119.25(15) . . ?
C16 C21 C24 121.77(15) . . ?
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 . . ?
N2 C25 C30 121.95(14) . . ?
N2 C25 C26 119.23(13) . . ?
C30 C25 C26 118.79(14) . . ?
C27 C26 C25 119.71(15) . . ?
C27 C26 C31 118.61(15) . . ?
C25 C26 C31 121.57(13) . . ?
C28 C27 C26 121.41(17) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 118.79(16) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 122.00(16) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 119.21(15) . . ?
C29 C30 C40 117.28(14) . . ?
C25 C30 C40 123.42(14) . . ?
C36 C31 C32 119.86(15) . . ?
C36 C31 C26 121.14(14) . . ?
C32 C31 C26 118.98(15) . . ?
C33 C32 C31 119.03(16) . . ?
C33 C32 C37 120.03(16) . . ?
C31 C32 C37 120.92(16) . . ?
C34 C33 C32 121.99(16) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 118.25(16) . . ?
C33 C34 C38 121.55(16) . . ?
C35 C34 C38 120.18(17) . . ?
C34 C35 C36 121.97(16) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.88(15) . . ?
C35 C36 C39 119.26(15) . . ?
C31 C36 C39 121.85(15) . . ?
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 119.58(16) . . ?
C45 C40 C30 119.50(14) . . ?
C41 C40 C30 120.81(15) . . ?
C42 C41 C40 118.78(17) . . ?
C42 C41 C46 120.23(17) . . ?
C40 C41 C46 120.99(17) . . ?
C43 C42 C41 122.13(17) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 118.50(18) . . ?
C42 C43 C47 121.0(2) . . ?
C44 C43 C47 120.5(2) . . ?
C43 C44 C45 121.37(18) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C40 119.52(16) . . ?
C44 C45 C48 119.71(16) . . ?
C40 C45 C48 120.76(15) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 N3 175.7(2) . . ?

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 163.60(14) . . . . ?
N3 P2 N1 C1 -96.29(14) . . . . ?
P1 P2 N1 C1 170.24(17) . . . . ?
N2 P2 N1 P1 -6.64(6) . . . . ?
N3 P2 N1 P1 93.47(7) . . . . ?
N2 P1 N1 C1 -164.18(14) . . . . ?
P2 P1 N1 C1 -170.65(17) . . . . ?
N2 P1 N1 P2 6.47(6) . . . . ?
N1 P2 N2 C25 172.53(15) . . . . ?
N3 P2 N2 C25 74.82(15) . . . . ?
P1 P2 N2 C25 166.10(18) . . . . ?
N1 P2 N2 P1 6.43(6) . . . . ?
N3 P2 N2 P1 -91.28(7) . . . . ?
N1 P1 N2 C25 -172.97(14) . . . . ?
P2 P1 N2 C25 -166.62(17) . . . . ?
N1 P1 N2 P2 -6.36(6) . . . . ?
N1 P2 N3 C49 121.92(17) . . . . ?
N2 P2 N3 C49 -154.42(17) . . . . ?
P1 P2 N3 C49 162.89(17) . . . . ?
P2 N1 C1 C6 146.08(13) . . . . ?
P1 N1 C1 C6 -46.17(19) . . . . ?
P2 N1 C1 C2 -35.3(2) . . . . ?
P1 N1 C1 C2 132.49(13) . . . . ?
C6 C1 C2 C3 -3.5(2) . . . . ?
N1 C1 C2 C3 177.86(15) . . . . ?
C6 C1 C2 C7 173.31(14) . . . . ?
N1 C1 C2 C7 -5.3(2) . . . . ?
C1 C2 C3 C4 3.5(3) . . . . ?
C7 C2 C3 C4 -173.45(17) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C16 -175.98(17) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
N1 C1 C6 C5 179.60(15) . . . . ?
C2 C1 C6 C16 178.62(14) . . . . ?
N1 C1 C6 C16 -2.7(2) . . . . ?
C3 C2 C7 C12 -74.9(2) . . . . ?
C1 C2 C7 C12 108.27(18) . . . . ?
C3 C2 C7 C8 102.05(18) . . . . ?
C1 C2 C7 C8 -74.8(2) . . . . ?
C12 C7 C8 C9 1.8(2) . . . . ?
C2 C7 C8 C9 -175.11(14) . . . . ?
C12 C7 C8 C13 -178.11(15) . . . . ?
C2 C7 C8 C13 4.9(2) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C13 C8 C9 C10 -179.30(17) . . . . ?
C8 C9 C10 C11 -2.5(3) . . . . ?
C8 C9 C10 C14 177.40(18) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C14 C10 C11 C12 -178.11(18) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C10 C11 C12 C15 -177.40(18) . . . . ?
C8 C7 C12 C11 -2.5(2) . . . . ?
C2 C7 C12 C11 174.41(15) . . . . ?
C8 C7 C12 C15 175.53(16) . . . . ?
C2 C7 C12 C15 -7.6(2) . . . . ?
C5 C6 C16 C21 -83.2(2) . . . . ?
C1 C6 C16 C21 99.10(18) . . . . ?
C5 C6 C16 C17 96.32(19) . . . . ?
C1 C6 C16 C17 -81.35(19) . . . . ?
C21 C16 C17 C18 -2.7(2) . . . . ?
C6 C16 C17 C18 177.69(13) . . . . ?
C21 C16 C17 C22 175.82(14) . . . . ?
C6 C16 C17 C22 -3.7(2) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C22 C17 C18 C19 -177.19(15) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C17 C18 C19 C23 177.68(15) . . . . ?
C18 C19 C20 C21 -0.8(2) . . . . ?
C23 C19 C20 C21 -178.07(15) . . . . ?
C19 C20 C21 C16 -0.6(2) . . . . ?
C19 C20 C21 C24 179.65(15) . . . . ?
C17 C16 C21 C20 2.3(2) . . . . ?
C6 C16 C21 C20 -178.11(14) . . . . ?
C17 C16 C21 C24 -177.89(14) . . . . ?
C6 C16 C21 C24 1.7(2) . . . . ?
P2 N2 C25 C30 4.0(2) . . . . ?
P1 N2 C25 C30 166.10(12) . . . . ?
P2 N2 C25 C26 -178.00(12) . . . . ?
P1 N2 C25 C26 -15.9(2) . . . . ?
N2 C25 C26 C27 178.82(15) . . . . ?
C30 C25 C26 C27 -3.1(2) . . . . ?
N2 C25 C26 C31 -4.9(2) . . . . ?
C30 C25 C26 C31 173.16(14) . . . . ?
C25 C26 C27 C28 1.7(3) . . . . ?
C31 C26 C27 C28 -174.71(17) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 -1.7(3) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C28 C29 C30 C40 177.04(17) . . . . ?
N2 C25 C30 C29 -179.80(15) . . . . ?
C26 C25 C30 C29 2.2(2) . . . . ?
N2 C25 C30 C40 3.6(2) . . . . ?
C26 C25 C30 C40 -174.41(14) . . . . ?
C27 C26 C31 C36 -84.1(2) . . . . ?
C25 C26 C31 C36 99.58(18) . . . . ?
C27 C26 C31 C32 94.05(19) . . . . ?
C25 C26 C31 C32 -82.3(2) . . . . ?
C36 C31 C32 C33 -0.3(2) . . . . ?
C26 C31 C32 C33 -178.51(14) . . . . ?
C36 C31 C32 C37 -178.97(15) . . . . ?
C26 C31 C32 C37 2.8(2) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C37 C32 C33 C34 178.42(16) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C32 C33 C34 C38 178.43(16) . . . . ?
C33 C34 C35 C36 1.0(2) . . . . ?
C38 C34 C35 C36 -177.53(16) . . . . ?
C34 C35 C36 C31 -1.6(2) . . . . ?
C34 C35 C36 C39 178.44(15) . . . . ?
C32 C31 C36 C35 1.2(2) . . . . ?
C26 C31 C36 C35 179.34(14) . . . . ?
C32 C31 C36 C39 -178.81(15) . . . . ?
C26 C31 C36 C39 -0.7(2) . . . . ?
C29 C30 C40 C45 -102.89(18) . . . . ?
C25 C30 C40 C45 73.8(2) . . . . ?
C29 C30 C40 C41 73.2(2) . . . . ?
C25 C30 C40 C41 -110.17(18) . . . . ?
C45 C40 C41 C42 -3.8(2) . . . . ?
C30 C40 C41 C42 -179.88(15) . . . . ?
C45 C40 C41 C46 177.00(16) . . . . ?
C30 C40 C41 C46 0.9(2) . . . . ?
C40 C41 C42 C43 1.4(3) . . . . ?
C46 C41 C42 C43 -179.41(18) . . . . ?
C41 C42 C43 C44 1.5(3) . . . . ?
C41 C42 C43 C47 -178.73(19) . . . . ?
C42 C43 C44 C45 -2.1(3) . . . . ?
C47 C43 C44 C45 178.18(19) . . . . ?
C43 C44 C45 C40 -0.3(3) . . . . ?
C43 C44 C45 C48 -179.32(16) . . . . ?
C41 C40 C45 C44 3.3(2) . . . . ?
C30 C40 C45 C44 179.42(14) . . . . ?
C41 C40 C45 C48 -177.71(15) . . . . ?
C30 C40 C45 C48 -1.6(2) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.060

