# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_pnl187
_database_code_depnum_ccdc_archive 'CCDC 1445488'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 F4 Mo N6 P4'
_chemical_formula_sum            'C34 H58 F4 Mo N6 P4'
_chemical_formula_weight         846.68
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.2417(2)
_cell_length_b                   18.3288(3)
_cell_length_c                   21.5881(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.3341(11)
_cell_angle_gamma                90
_cell_volume                     4034.93(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.128
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0694 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.9454.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1768
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Ether'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68516
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         1.460
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13460
_reflns_number_total             19824
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         19824
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.78(3) 0.22(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C124(H12A,H12B), C24(H24A,H24B), C1(H1A,H1B), C3(H3A,H3B), C122(H12C,H12D),
 C109(H10C,H10D), C111(H11C,H11D), C22(H22A,H22B), C9(H9A,H9B), C27(H27A,H27B),
 C11(H11A,H11B), C103(H10E,H10F), C101(H10G,H10H), C127(H12E,H12F), C26(H26A,
 H26B), C110(H11E,H11F), C128(H12G,H12H), C10(H10A,H10B), C7(H7A,H7B),
 C120(H12I,H12J), C118(H11G,H11H), C18(H18A,H18B), C126(H12K,H12L), C5(H5A,H5B),
  C107(H10R,H10S), C28(H28A,H28B), C105(H10W,H10X), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C132(H132), C114(H114), C131(H131), C15(H15), C115(H115),
 C133(H133), C16(H16), C116(H116), C33(H33), C31(H31), C32(H32)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C102(H10I,H10J,H10K), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C),
 C4(H4A,H4B,H4C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C104(H10L,H10M,
 H10N), C6(H6A,H6B,H6C), C108(H10O,H10P,H10Q), C125(H12M,H12N,H12O), C106(H10T,
 H10U,H10V), C121(H12P,H12Q,H12R), C123(H12S,H12T,H12U), C21(H21A,H21B,H21C),
 C119(H11I,H11J,H11K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mo1 Mo -0.91013(5) -0.59567(3) -0.40727(2) 0.01390(19) Uani 1 1 d . . . . .
P4 P -0.8097(2) -0.59640(10) -0.29971(10) 0.0150(5) Uani 1 1 d . . . . .
P1 P -1.0161(2) -0.58966(10) -0.51290(10) 0.0150(5) Uani 1 1 d . . . . .
P3 P -1.0537(2) -0.69345(10) -0.37432(9) 0.0186(5) Uani 1 1 d . . . . .
P2 P -0.75186(19) -0.67678(10) -0.45127(9) 0.0181(4) Uani 1 1 d . . . . .
Mo2 Mo -0.89708(5) -0.10193(3) -0.39436(2) 0.01456(19) Uani 1 1 d . . . . .
P8 P -0.7966(2) -0.09037(10) -0.28688(10) 0.0168(5) Uani 1 1 d . . . . .
P6 P -0.73121(19) -0.17840(10) -0.43706(9) 0.0176(5) Uani 1 1 d . . . . .
P5 P -1.0008(2) -0.09796(10) -0.50089(10) 0.0165(5) Uani 1 1 d . . . . .
P7 P -1.0160(2) -0.20877(10) -0.35703(9) 0.0192(4) Uani 1 1 d . . . . .
C124 C -0.8749(8) -0.0210(4) -0.2395(4) 0.0212(18) Uani 1 1 d . . . . .
H12A H -0.9695 -0.0322 -0.2400 0.025 Uiso 1 1 calc R . . . .
H12B H -0.8361 -0.0246 -0.1958 0.025 Uiso 1 1 calc R . . . .
C24 C -0.6322(8) -0.5796(4) -0.2846(4) 0.0201(17) Uani 1 1 d . . . . .
H24A H -0.5859 -0.6185 -0.3057 0.024 Uiso 1 1 calc R . . . .
H24B H -0.6124 -0.5329 -0.3048 0.024 Uiso 1 1 calc R . . . .
F104 F -1.1812(4) -0.1444(2) -0.1846(2) 0.0324(11) Uani 1 1 d . . . . .
C1 C -1.1962(7) -0.5781(4) -0.5217(4) 0.0209(17) Uani 1 1 d . . . . .
H1A H -1.2349 -0.6201 -0.5011 0.025 Uiso 1 1 calc R . . . .
H1B H -1.2170 -0.5338 -0.4983 0.025 Uiso 1 1 calc R . . . .
C3 C -0.9599(8) -0.5155(4) -0.5616(3) 0.0202(17) Uani 1 1 d . . . . .
H3A H -0.8630 -0.5173 -0.5599 0.024 Uiso 1 1 calc R . . . .
H3B H -0.9950 -0.5242 -0.6052 0.024 Uiso 1 1 calc R . . . .
N6 N -0.9568(6) -0.7029(3) -0.2526(3) 0.0161(14) Uani 1 1 d . . . . .
C122 C -0.6207(8) -0.0664(4) -0.2747(4) 0.0256(19) Uani 1 1 d . . . . .
H12C H -0.5703 -0.1060 -0.2926 0.031 Uiso 1 1 calc R . . . .
H12D H -0.6069 -0.0216 -0.2990 0.031 Uiso 1 1 calc R . . . .
N106 N -0.9272(6) -0.1992(3) -0.2327(3) 0.0174(14) Uani 1 1 d . . . . .
N105 N -0.8369(6) -0.1876(3) -0.5596(3) 0.0189(14) Uani 1 1 d . . . . .
F101 F -0.6350(4) -0.1143(2) -0.6437(2) 0.0306(11) Uani 1 1 d . . . . .
C109 C -0.9775(8) -0.1706(4) -0.5568(4) 0.0213(18) Uani 1 1 d . . . . .
H10C H -1.0239 -0.2151 -0.5447 0.026 Uiso 1 1 calc R . . . .
H10D H -1.0163 -0.1555 -0.5985 0.026 Uiso 1 1 calc R . . . .
N5 N -0.8629(6) -0.6838(3) -0.5726(3) 0.0202(15) Uani 1 1 d . . . . .
C129 C -0.9775(8) -0.1697(4) -0.1275(4) 0.0229(18) Uani 1 1 d . . . . .
C25 C -0.5733(8) -0.5762(5) -0.2171(4) 0.029(2) Uani 1 1 d . . . . .
H25A H -0.4788 -0.5671 -0.2159 0.044 Uiso 1 1 calc GR . . . .
H25B H -0.5884 -0.6227 -0.1965 0.044 Uiso 1 1 calc GR . . . .
H25C H -0.6149 -0.5367 -0.1956 0.044 Uiso 1 1 calc GR . . . .
C111 C -0.8159(8) -0.2226(4) -0.6195(3) 0.0225(18) Uani 1 1 d . . . . .
H11C H -0.8771 -0.2642 -0.6265 0.027 Uiso 1 1 calc R . . . .
H11D H -0.7254 -0.2420 -0.6173 0.027 Uiso 1 1 calc R . . . .
C12 C -0.8533(8) -0.6571(4) -0.6837(4) 0.0206(17) Uani 1 1 d . . . . .
N1 N -1.0458(6) -0.5225(3) -0.3841(3) 0.0181(14) Uani 1 1 d . . . . .
C22 C -0.8796(8) -0.5300(4) -0.2469(4) 0.0231(18) Uani 1 1 d . . . . .
H22A H -0.9756 -0.5375 -0.2487 0.028 Uiso 1 1 calc R . . . .
H22B H -0.8426 -0.5400 -0.2037 0.028 Uiso 1 1 calc R . . . .
C9 C -1.0007(7) -0.6655(4) -0.5677(3) 0.0187(17) Uani 1 1 d . . . . .
H9A H -1.0470 -0.7089 -0.5533 0.022 Uiso 1 1 calc R . . . .
H9B H -1.0426 -0.6517 -0.6092 0.022 Uiso 1 1 calc R . . . .
C27 C -0.8220(7) -0.6789(4) -0.2505(4) 0.0184(17) Uani 1 1 d . . . . .
H27A H -0.7671 -0.7184 -0.2656 0.022 Uiso 1 1 calc R . . . .
H27B H -0.7888 -0.6676 -0.2070 0.022 Uiso 1 1 calc R . . . .
F1 F -0.6442(4) -0.6136(2) -0.6485(2) 0.0319(11) Uani 1 1 d . . . . .
C11 C -0.8444(8) -0.7142(4) -0.6349(4) 0.0243(18) Uani 1 1 d . . . . .
H11A H -0.7574 -0.7380 -0.6335 0.029 Uiso 1 1 calc R . . . .
H11B H -0.9120 -0.7518 -0.6457 0.029 Uiso 1 1 calc R . . . .
C103 C -0.9490(8) -0.0211(4) -0.5476(4) 0.0247(19) Uani 1 1 d . . . . .
H10E H -0.8520 -0.0198 -0.5443 0.030 Uiso 1 1 calc R . . . .
H10F H -0.9798 -0.0302 -0.5918 0.030 Uiso 1 1 calc R . . . .
C101 C -1.1809(8) -0.0911(4) -0.5109(4) 0.0246(19) Uani 1 1 d . . . . .
H10G H -1.2169 -0.1338 -0.4902 0.030 Uiso 1 1 calc R . . . .
H10H H -1.2063 -0.0471 -0.4882 0.030 Uiso 1 1 calc R . . . .
C127 C -0.7980(8) -0.1668(4) -0.2308(4) 0.0205(18) Uani 1 1 d . . . . .
H12E H -0.7338 -0.2042 -0.2410 0.025 Uiso 1 1 calc R . . . .
H12F H -0.7716 -0.1486 -0.1883 0.025 Uiso 1 1 calc R . . . .
N101 N -0.7960(7) -0.0111(3) -0.4118(3) 0.0227(15) Uani 1 1 d . . . . .
C26 C -0.9933(7) -0.7496(3) -0.3066(3) 0.0174(16) Uani 1 1 d . . . . .
H26A H -1.0625 -0.7842 -0.2966 0.021 Uiso 1 1 calc R . . . .
H26B H -0.9161 -0.7783 -0.3167 0.021 Uiso 1 1 calc R . . . .
C110 C -0.7854(8) -0.2331(4) -0.5073(3) 0.0241(18) Uani 1 1 d . . . . .
H11E H -0.7103 -0.2618 -0.5197 0.029 Uiso 1 1 calc R . . . .
H11F H -0.8542 -0.2678 -0.4969 0.029 Uiso 1 1 calc R . . . .
N3 N -0.7980(6) -0.5081(3) -0.4229(3) 0.0222(14) Uani 1 1 d . . . . .
C112 C -0.8365(8) -0.1709(4) -0.6736(3) 0.0207(17) Uani 1 1 d . . . . .
N103 N -1.0477(6) -0.0402(3) -0.3715(3) 0.0219(14) Uani 1 1 d . . . . .
C102 C -1.2496(8) -0.0870(5) -0.5779(4) 0.031(2) Uani 1 1 d . . . . .
H10I H -1.2111 -0.0473 -0.6006 0.047 Uiso 1 1 calc GR . . . .
H10J H -1.3434 -0.0777 -0.5761 0.047 Uiso 1 1 calc GR . . . .
H10K H -1.2377 -0.1333 -0.5994 0.047 Uiso 1 1 calc GR . . . .
C128 C -0.9529(8) -0.2300(4) -0.1720(4) 0.0253(19) Uani 1 1 d . . . . .
H12G H -0.8766 -0.2593 -0.1550 0.030 Uiso 1 1 calc R . . . .
H12H H -1.0304 -0.2626 -0.1772 0.030 Uiso 1 1 calc R . . . .
C10 C -0.8088(8) -0.7301(4) -0.5214(3) 0.0254(18) Uani 1 1 d . . . . .
H10A H -0.7343 -0.7584 -0.5351 0.030 Uiso 1 1 calc R . . . .
H10B H -0.8767 -0.7652 -0.5108 0.030 Uiso 1 1 calc R . . . .
C134 C -1.0916(8) -0.1275(4) -0.1362(4) 0.0260(18) Uani 1 1 d . . . . .
N102 N -0.7394(7) 0.0397(4) -0.4195(3) 0.0356(18) Uani 1 1 d . . . . .
C7 C -0.6152(7) -0.6313(4) -0.4853(3) 0.0206(16) Uani 1 1 d . . . . .
H7A H -0.5704 -0.6676 -0.5099 0.025 Uiso 1 1 calc R . . . .
H7B H -0.6516 -0.5931 -0.5143 0.025 Uiso 1 1 calc R . . . .
C120 C -1.1817(7) -0.1857(4) -0.3378(3) 0.0235(16) Uani 1 1 d . . . . .
H12I H -1.1745 -0.1421 -0.3106 0.028 Uiso 1 1 calc R . . . .
H12J H -1.2333 -0.1711 -0.3769 0.028 Uiso 1 1 calc R . . . .
C118 C -1.0423(8) -0.2973(4) -0.3990(3) 0.0303(18) Uani 1 1 d . . . . .
H11G H -0.9601 -0.3110 -0.4168 0.036 Uiso 1 1 calc R . . . .
H11H H -1.0608 -0.3354 -0.3685 0.036 Uiso 1 1 calc R . . . .
N2 N -1.1201(7) -0.4809(4) -0.3742(3) 0.0301(16) Uani 1 1 d . . . . .
C18 C -1.2031(8) -0.6553(4) -0.3447(4) 0.0261(18) Uani 1 1 d . . . . .
H18A H -1.1746 -0.6212 -0.3105 0.031 Uiso 1 1 calc R . . . .
H18B H -1.2490 -0.6260 -0.3785 0.031 Uiso 1 1 calc R . . . .
C8 C -0.5134(7) -0.5964(4) -0.4381(3) 0.0285(17) Uani 1 1 d . . . . .
H8A H -0.4432 -0.5748 -0.4599 0.043 Uiso 1 1 calc GR . . . .
H8B H -0.4764 -0.6337 -0.4090 0.043 Uiso 1 1 calc GR . . . .
H8C H -0.5554 -0.5583 -0.4150 0.043 Uiso 1 1 calc GR . . . .
C2 C -1.2666(8) -0.5716(4) -0.5872(4) 0.031(2) Uani 1 1 d . . . . .
H2A H -1.2293 -0.5308 -0.6090 0.047 Uiso 1 1 calc GR . . . .
H2B H -1.3602 -0.5629 -0.5842 0.047 Uiso 1 1 calc GR . . . .
H2C H -1.2553 -0.6169 -0.6101 0.047 Uiso 1 1 calc GR . . . .
C113 C -0.7429(8) -0.1187(4) -0.6847(3) 0.0244(17) Uani 1 1 d . . . . .
C4 C -1.0006(8) -0.4398(4) -0.5426(4) 0.029(2) Uani 1 1 d . . . . .
H4A H -0.9583 -0.4033 -0.5671 0.044 Uiso 1 1 calc GR . . . .
H4B H -0.9738 -0.4323 -0.4983 0.044 Uiso 1 1 calc GR . . . .
H4C H -1.0961 -0.4350 -0.5501 0.044 Uiso 1 1 calc GR . . . .
C126 C -0.9509(7) -0.2518(4) -0.2830(3) 0.0203(16) Uani 1 1 d . . . . .
H12K H -1.0141 -0.2889 -0.2710 0.024 Uiso 1 1 calc R . . . .
H12L H -0.8677 -0.2771 -0.2893 0.024 Uiso 1 1 calc R . . . .
C13 C -0.7518(7) -0.6082(4) -0.6899(3) 0.0229(16) Uani 1 1 d . . . . .
C23 C -0.8526(8) -0.4504(4) -0.2625(4) 0.030(2) Uani 1 1 d . . . . .
H23A H -0.8810 -0.4413 -0.3065 0.045 Uiso 1 1 calc GR . . . .
H23B H -0.7585 -0.4405 -0.2547 0.045 Uiso 1 1 calc GR . . . .
H23C H -0.9011 -0.4183 -0.2365 0.045 Uiso 1 1 calc GR . . . .
C5 C -0.6681(7) -0.7513(4) -0.4049(3) 0.0229(16) Uani 1 1 d . . . . .
H5A H -0.6223 -0.7294 -0.3670 0.027 Uiso 1 1 calc R . . . .
H5B H -0.7364 -0.7843 -0.3912 0.027 Uiso 1 1 calc R . . . .
C19 C -1.3036(7) -0.7074(4) -0.3206(3) 0.0299(18) Uani 1 1 d . . . . .
H19A H -1.3461 -0.7356 -0.3553 0.045 Uiso 1 1 calc GR . . . .
H19B H -1.3698 -0.6792 -0.3009 0.045 Uiso 1 1 calc GR . . . .
H19C H -1.2591 -0.7407 -0.2899 0.045 Uiso 1 1 calc GR . . . .
C104 C -0.9987(9) 0.0532(4) -0.5293(4) 0.035(2) Uani 1 1 d . . . . .
H10L H -0.9568 0.0913 -0.5524 0.052 Uiso 1 1 calc GR . . . .
H10M H -0.9773 0.0607 -0.4846 0.052 Uiso 1 1 calc GR . . . .
H10N H -1.0940 0.0555 -0.5391 0.052 Uiso 1 1 calc GR . . . .
C6 C -0.5693(7) -0.7976(4) -0.4360(3) 0.0273(17) Uani 1 1 d . . . . .
H6A H -0.6143 -0.8237 -0.4715 0.041 Uiso 1 1 calc GR . . . .
H6B H -0.5288 -0.8329 -0.4060 0.041 Uiso 1 1 calc GR . . . .
H6C H -0.5014 -0.7660 -0.4507 0.041 Uiso 1 1 calc GR . . . .
N4 N -0.7390(7) -0.4580(3) -0.4301(3) 0.0324(16) Uani 1 1 d . . . . .
F102 F -1.0399(5) -0.2229(3) -0.7092(2) 0.0358(12) Uani 1 1 d . . . . .
F2 F -1.0628(5) -0.6948(2) -0.7250(2) 0.0356(12) Uani 1 1 d . . . . .
F3 F -0.7972(5) -0.7095(3) -0.0893(2) 0.0376(13) Uani 1 1 d . . . . .
F103 F -0.7786(5) -0.1872(3) -0.0664(2) 0.0431(14) Uani 1 1 d . . . . .
C117 C -0.9445(8) -0.1729(4) -0.7169(4) 0.0235(18) Uani 1 1 d . . . . .
C14 C -0.7511(9) -0.5570(5) -0.7363(4) 0.034(2) Uani 1 1 d . . . . .
H14 H -0.6779 -0.5257 -0.7391 0.041 Uiso 1 1 calc R . . . .
F4 F -1.1998(4) -0.6420(2) -0.1941(2) 0.0326(11) Uani 1 1 d . . . . .
C132 C -1.0317(10) -0.0521(5) -0.0512(4) 0.040(2) Uani 1 1 d . . . . .
H132 H -1.0495 -0.0117 -0.0257 0.048 Uiso 1 1 calc R . . . .
C130 C -0.8928(8) -0.1493(4) -0.0780(4) 0.028(2) Uani 1 1 d . . . . .
C114 C -0.7522(9) -0.0738(5) -0.7352(4) 0.030(2) Uani 1 1 d . . . . .
H114 H -0.6842 -0.0401 -0.7412 0.036 Uiso 1 1 calc R . . . .
C30 C -0.9048(8) -0.6661(4) -0.0948(4) 0.0239(19) Uani 1 1 d . . . . .
C17 C -0.9596(8) -0.6486(4) -0.7287(4) 0.0246(18) Uani 1 1 d . . . . .
C131 C -0.9153(10) -0.0908(5) -0.0382(4) 0.038(2) Uani 1 1 d . . . . .
H131 H -0.8540 -0.0782 -0.0041 0.045 Uiso 1 1 calc R . . . .
N104 N -1.1345(7) -0.0075(3) -0.3609(3) 0.0306(16) Uani 1 1 d . . . . .
C108 C -0.5406(7) -0.2958(4) -0.4197(3) 0.0296(18) Uani 1 1 d . . . . .
H10O H -0.5834 -0.3274 -0.4522 0.044 Uiso 1 1 calc GR . . . .
H10P H -0.4922 -0.3259 -0.3878 0.044 Uiso 1 1 calc GR . . . .
H10Q H -0.4798 -0.2628 -0.4381 0.044 Uiso 1 1 calc GR . . . .
C15 C -0.8606(8) -0.5525(4) -0.7789(4) 0.0299(18) Uani 1 1 d . . . . .
H15 H -0.8625 -0.5173 -0.8113 0.036 Uiso 1 1 calc R . . . .
C115 C -0.8608(9) -0.0780(5) -0.7771(4) 0.036(2) Uani 1 1 d . . . . .
H115 H -0.8685 -0.0467 -0.8124 0.043 Uiso 1 1 calc R . . . .
C125 C -0.8595(9) 0.0580(4) -0.2621(4) 0.033(2) Uani 1 1 d . . . . .
H12M H -0.8819 0.0602 -0.3072 0.050 Uiso 1 1 calc GR . . . .
H12N H -0.7685 0.0738 -0.2523 0.050 Uiso 1 1 calc GR . . . .
H12O H -0.9182 0.0901 -0.2413 0.050 Uiso 1 1 calc GR . . . .
C107 C -0.6446(7) -0.2512(4) -0.3900(3) 0.0218(16) Uani 1 1 d . . . . .
H10R H -0.6020 -0.2284 -0.3517 0.026 Uiso 1 1 calc R . . . .
H10S H -0.7115 -0.2855 -0.3770 0.026 Uiso 1 1 calc R . . . .
C29 C -0.9969(7) -0.6787(4) -0.1440(3) 0.0176(16) Uani 1 1 d . . . . .
C133 C -1.1201(9) -0.0706(4) -0.0992(4) 0.036(2) Uani 1 1 d . . . . .
H133 H -1.2001 -0.0445 -0.1069 0.043 Uiso 1 1 calc R . . . .
C106 C -0.4961(7) -0.0932(4) -0.4242(3) 0.0295(18) Uani 1 1 d . . . . .
H10T H -0.4256 -0.0718 -0.4460 0.044 Uiso 1 1 calc GR . . . .
H10U H -0.4589 -0.1288 -0.3935 0.044 Uiso 1 1 calc GR . . . .
H10V H -0.5408 -0.0546 -0.4029 0.044 Uiso 1 1 calc GR . . . .
C121 C -1.2622(8) -0.2430(4) -0.3059(4) 0.0322(19) Uani 1 1 d . . . . .
H12P H -1.2673 -0.2879 -0.3307 0.048 Uiso 1 1 calc GR . . . .
H12Q H -1.3508 -0.2242 -0.3024 0.048 Uiso 1 1 calc GR . . . .
H12R H -1.2198 -0.2535 -0.2643 0.048 Uiso 1 1 calc GR . . . .
C28 C -0.9853(8) -0.7366(4) -0.1932(3) 0.0197(17) Uani 1 1 d . . . . .
H28A H -0.9141 -0.7711 -0.1791 0.024 Uiso 1 1 calc R . . . .
H28B H -1.0682 -0.7645 -0.1994 0.024 Uiso 1 1 calc R . . . .
C16 C -0.9656(8) -0.5975(4) -0.7755(3) 0.0299(19) Uani 1 1 d . . . . .
H16 H -1.0408 -0.5936 -0.8045 0.036 Uiso 1 1 calc R . . . .
C34 C -1.1049(8) -0.6319(4) -0.1470(3) 0.0228(17) Uani 1 1 d . . . . .
C116 C -0.9604(8) -0.1280(4) -0.7684(3) 0.0284(18) Uani 1 1 d . . . . .
H116 H -1.0367 -0.1309 -0.7969 0.034 Uiso 1 1 calc R . . . .
C123 C -0.5616(9) -0.0533(5) -0.2075(4) 0.037(2) Uani 1 1 d . . . . .
H12S H -0.4714 -0.0355 -0.2079 0.055 Uiso 1 1 calc GR . . . .
H12T H -0.5615 -0.0991 -0.1842 0.055 Uiso 1 1 calc GR . . . .
H12U H -0.6142 -0.0169 -0.1877 0.055 Uiso 1 1 calc GR . . . .
C105 C -0.5944(7) -0.1315(4) -0.4712(4) 0.0243(18) Uani 1 1 d . . . . .
H10W H -0.5466 -0.1678 -0.4944 0.029 Uiso 1 1 calc R . . . .
H10X H -0.6318 -0.0948 -0.5015 0.029 Uiso 1 1 calc R . . . .
C21 C -1.1557(9) -0.8390(4) -0.4053(4) 0.041(2) Uani 1 1 d . . . . .
H21A H -1.1779 -0.8723 -0.4403 0.062 Uiso 1 1 calc GR . . . .
H21B H -1.2325 -0.8324 -0.3820 0.062 Uiso 1 1 calc GR . . . .
H21C H -1.0836 -0.8597 -0.3779 0.062 Uiso 1 1 calc GR . . . .
C20 C -1.1146(8) -0.7666(4) -0.4296(3) 0.0302(19) Uani 1 1 d . . . . .
H20A H -1.1905 -0.7466 -0.4559 0.036 Uiso 1 1 calc R . . . .
H20B H -1.0448 -0.7762 -0.4574 0.036 Uiso 1 1 calc R . . . .
C33 C -1.1208(8) -0.5783(4) -0.1046(4) 0.0313(19) Uani 1 1 d . . . . .
H33 H -1.1966 -0.5482 -0.1086 0.038 Uiso 1 1 calc R . . . .
C31 C -0.9153(8) -0.6124(4) -0.0508(4) 0.0285(19) Uani 1 1 d . . . . .
H31 H -0.8485 -0.6056 -0.0177 0.034 Uiso 1 1 calc R . . . .
C119 C -1.1516(7) -0.2969(4) -0.4502(3) 0.0331(19) Uani 1 1 d . . . . .
H11I H -1.1416 -0.2548 -0.4774 0.050 Uiso 1 1 calc GR . . . .
H11J H -1.2358 -0.2937 -0.4323 0.050 Uiso 1 1 calc GR . . . .
H11K H -1.1487 -0.3419 -0.4745 0.050 Uiso 1 1 calc GR . . . .
C32 C -1.0269(9) -0.5683(5) -0.0562(4) 0.032(2) Uani 1 1 d . . . . .
H32 H -1.0374 -0.5313 -0.0263 0.038 Uiso 1 1 calc R . . . .


_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
Mo1 P4 2.451(2) . ?
Mo1 P1 2.435(2) . ?
Mo1 P3 2.465(2) . ?
Mo1 P2 2.455(2) . ?
Mo1 N1 2.027(7) . ?
Mo1 N3 2.020(6) . ?
P4 C24 1.842(8) . ?
P4 C22 1.856(8) . ?
P4 C27 1.859(8) . ?
P1 C1 1.849(8) . ?
P1 C3 1.842(8) . ?
P1 C9 1.842(7) . ?
P3 C26 1.848(7) . ?
P3 C18 1.849(8) . ?
P3 C20 1.864(7) . ?
P2 C10 1.851(7) . ?
P2 C7 1.839(7) . ?
P2 C5 1.856(7) . ?
Mo2 P8 2.458(2) . ?
Mo2 P6 2.448(2) . ?
Mo2 P5 2.443(2) . ?
Mo2 P7 2.480(2) . ?
Mo2 N101 2.015(7) . ?
Mo2 N103 2.011(7) . ?
P8 C124 1.860(7) . ?
P8 C122 1.849(8) . ?
P8 C127 1.852(8) . ?
P6 C110 1.858(7) . ?
P6 C107 1.852(7) . ?
P6 C105 1.854(8) . ?
P5 C109 1.828(8) . ?
P5 C103 1.840(8) . ?
P5 C101 1.841(8) . ?
P7 C120 1.834(7) . ?
P7 C118 1.867(7) . ?
P7 C126 1.850(7) . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C124 C125 1.540(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(11) . ?
F104 C134 1.360(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.529(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(10) . ?
N6 C27 1.446(9) . ?
N6 C26 1.466(8) . ?
N6 C28 1.476(9) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C123 1.538(11) . ?
N106 C127 1.448(9) . ?
N106 C128 1.474(9) . ?
N106 C126 1.457(9) . ?
N105 C109 1.481(9) . ?
N105 C111 1.476(9) . ?
N105 C110 1.463(9) . ?
F101 C113 1.352(8) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
N5 C9 1.464(9) . ?
N5 C11 1.483(9) . ?
N5 C10 1.460(9) . ?
C129 C128 1.500(10) . ?
C129 C134 1.400(11) . ?
C129 C130 1.366(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.503(10) . ?
C12 C11 1.482(10) . ?
C12 C13 1.389(10) . ?
C12 C17 1.398(11) . ?
N1 N2 1.112(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
F1 C13 1.356(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.519(10) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C101 C102 1.551(12) . ?
C127 H12E 0.9900 . ?
C127 H12F 0.9900 . ?
N101 N102 1.118(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C110 H11E 0.9900 . ?
C110 H11F 0.9900 . ?
N3 N4 1.117(8) . ?
C112 C113 1.391(11) . ?
C112 C117 1.380(10) . ?
N103 N104 1.113(8) . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C128 H12G 0.9900 . ?
C128 H12H 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C134 C133 1.362(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(9) . ?
C120 H12I 0.9900 . ?
C120 H12J 0.9900 . ?
C120 C121 1.537(10) . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C118 C119 1.498(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C113 C114 1.362(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C13 C14 1.374(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F102 C117 1.361(9) . ?
F2 C17 1.363(9) . ?
F3 C30 1.356(9) . ?
F103 C130 1.363(9) . ?
C117 C116 1.381(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(12) . ?
F4 C34 1.353(8) . ?
C132 H132 0.9500 . ?
C132 C131 1.393(13) . ?
C132 C133 1.354(11) . ?
C130 C131 1.405(11) . ?
C114 H114 0.9500 . ?
C114 C115 1.370(11) . ?
C30 C29 1.372(10) . ?
C30 C31 1.380(11) . ?
C17 C16 1.375(11) . ?
C131 H131 0.9500 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 C107 1.531(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(11) . ?
C115 H115 0.9500 . ?
C115 C116 1.397(12) . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C29 C28 1.516(10) . ?
C29 C34 1.395(10) . ?
C133 H133 0.9500 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C106 H10V 0.9800 . ?
C106 C105 1.532(10) . ?
C121 H12P 0.9800 . ?
C121 H12Q 0.9800 . ?
C121 H12R 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C16 H16 0.9500 . ?
C34 C33 1.363(10) . ?
C116 H116 0.9500 . ?
C123 H12S 0.9800 . ?
C123 H12T 0.9800 . ?
C123 H12U 0.9800 . ?
C105 H10W 0.9900 . ?
C105 H10X 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.501(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C32 1.364(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(11) . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C32 H32 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
P4 Mo1 P3 86.09(7) . . ?
P4 Mo1 P2 97.42(7) . . ?
P1 Mo1 P4 177.18(7) . . ?
P1 Mo1 P3 94.44(7) . . ?
P1 Mo1 P2 85.28(7) . . ?
P2 Mo1 P3 95.99(7) . . ?
N1 Mo1 P4 90.41(18) . . ?
N1 Mo1 P1 86.84(18) . . ?
N1 Mo1 P3 88.24(18) . . ?
N1 Mo1 P2 171.32(18) . . ?
N3 Mo1 P4 88.15(17) . . ?
N3 Mo1 P1 91.04(17) . . ?
N3 Mo1 P3 171.74(19) . . ?
N3 Mo1 P2 90.61(18) . . ?
N3 Mo1 N1 85.9(2) . . ?
C24 P4 Mo1 119.1(3) . . ?
C24 P4 C22 102.3(4) . . ?
C24 P4 C27 98.8(3) . . ?
C22 P4 Mo1 115.3(3) . . ?
C22 P4 C27 97.5(4) . . ?
C27 P4 Mo1 120.1(2) . . ?
C1 P1 Mo1 117.1(3) . . ?
C3 P1 Mo1 115.6(3) . . ?
C3 P1 C1 102.6(4) . . ?
C9 P1 Mo1 120.7(3) . . ?
C9 P1 C1 99.4(4) . . ?
C9 P1 C3 98.1(4) . . ?
C26 P3 Mo1 118.0(2) . . ?
C26 P3 C18 99.4(3) . . ?
C26 P3 C20 100.0(3) . . ?
C18 P3 Mo1 111.1(3) . . ?
C18 P3 C20 104.8(4) . . ?
C20 P3 Mo1 120.8(2) . . ?
C10 P2 Mo1 117.9(3) . . ?
C10 P2 C5 98.5(3) . . ?
C7 P2 Mo1 115.8(2) . . ?
C7 P2 C10 96.1(3) . . ?
C7 P2 C5 102.6(3) . . ?
C5 P2 Mo1 121.7(2) . . ?
P8 Mo2 P7 86.36(7) . . ?
P6 Mo2 P8 99.24(7) . . ?
P6 Mo2 P7 92.83(7) . . ?
P5 Mo2 P8 173.28(7) . . ?
P5 Mo2 P6 85.35(7) . . ?
P5 Mo2 P7 98.37(7) . . ?
N101 Mo2 P8 85.87(19) . . ?
N101 Mo2 P6 90.91(19) . . ?
N101 Mo2 P5 89.16(19) . . ?
N101 Mo2 P7 171.83(19) . . ?
N103 Mo2 P8 89.05(17) . . ?
N103 Mo2 P6 171.70(17) . . ?
N103 Mo2 P5 86.42(17) . . ?
N103 Mo2 P7 87.35(18) . . ?
N103 Mo2 N101 90.0(3) . . ?
C124 P8 Mo2 114.5(3) . . ?
C122 P8 Mo2 118.1(3) . . ?
C122 P8 C124 102.9(4) . . ?
C122 P8 C127 98.8(4) . . ?
C127 P8 Mo2 121.6(3) . . ?
C127 P8 C124 97.3(4) . . ?
C110 P6 Mo2 116.8(3) . . ?
C107 P6 Mo2 121.3(2) . . ?
C107 P6 C110 98.7(3) . . ?
C107 P6 C105 102.2(3) . . ?
C105 P6 Mo2 117.4(3) . . ?
C105 P6 C110 96.0(4) . . ?
C109 P5 Mo2 121.8(3) . . ?
C109 P5 C103 97.7(4) . . ?
C109 P5 C101 99.4(4) . . ?
C103 P5 Mo2 114.6(3) . . ?
C103 P5 C101 102.7(4) . . ?
C101 P5 Mo2 117.1(3) . . ?
C120 P7 Mo2 112.6(2) . . ?
C120 P7 C118 102.5(3) . . ?
C120 P7 C126 99.8(3) . . ?
C118 P7 Mo2 125.6(3) . . ?
C126 P7 Mo2 118.0(2) . . ?
C126 P7 C118 94.1(3) . . ?
P8 C124 H12A 108.8 . . ?
P8 C124 H12B 108.8 . . ?
H12A C124 H12B 107.7 . . ?
C125 C124 P8 113.9(6) . . ?
C125 C124 H12A 108.8 . . ?
C125 C124 H12B 108.8 . . ?
P4 C24 H24A 107.8 . . ?
P4 C24 H24B 107.8 . . ?
H24A C24 H24B 107.1 . . ?
C25 C24 P4 118.1(6) . . ?
C25 C24 H24A 107.8 . . ?
C25 C24 H24B 107.8 . . ?
P1 C1 H1A 107.6 . . ?
P1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.0 . . ?
C2 C1 P1 119.0(6) . . ?
C2 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
P1 C3 H3A 108.7 . . ?
P1 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 P1 114.3(6) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C27 N6 C26 112.0(6) . . ?
C27 N6 C28 111.4(6) . . ?
C26 N6 C28 112.9(5) . . ?
P8 C122 H12C 107.9 . . ?
P8 C122 H12D 107.9 . . ?
H12C C122 H12D 107.2 . . ?
C123 C122 P8 117.7(6) . . ?
C123 C122 H12C 107.9 . . ?
C123 C122 H12D 107.9 . . ?
C127 N106 C128 111.8(6) . . ?
C127 N106 C126 112.4(6) . . ?
C126 N106 C128 112.2(5) . . ?
C111 N105 C109 110.4(6) . . ?
C110 N105 C109 111.7(6) . . ?
C110 N105 C111 111.0(6) . . ?
P5 C109 H10C 109.3 . . ?
P5 C109 H10D 109.3 . . ?
N105 C109 P5 111.6(5) . . ?
N105 C109 H10C 109.3 . . ?
N105 C109 H10D 109.3 . . ?
H10C C109 H10D 108.0 . . ?
C9 N5 C11 110.9(6) . . ?
C10 N5 C9 112.2(6) . . ?
C10 N5 C11 113.4(6) . . ?
C134 C129 C128 120.6(7) . . ?
C130 C129 C128 124.8(8) . . ?
C130 C129 C134 114.5(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N105 C111 H11C 109.1 . . ?
N105 C111 H11D 109.1 . . ?
N105 C111 C112 112.7(6) . . ?
H11C C111 H11D 107.8 . . ?
C112 C111 H11C 109.1 . . ?
C112 C111 H11D 109.1 . . ?
C13 C12 C11 121.8(7) . . ?
C13 C12 C17 113.7(7) . . ?
C17 C12 C11 124.4(7) . . ?
N2 N1 Mo1 176.6(6) . . ?
P4 C22 H22A 108.8 . . ?
P4 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 P4 113.7(6) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
P1 C9 H9A 109.4 . . ?
P1 C9 H9B 109.4 . . ?
N5 C9 P1 111.1(5) . . ?
N5 C9 H9A 109.4 . . ?
N5 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
P4 C27 H27A 109.6 . . ?
P4 C27 H27B 109.6 . . ?
N6 C27 P4 110.2(5) . . ?
N6 C27 H27A 109.6 . . ?
N6 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N5 C11 H11A 109.2 . . ?
N5 C11 H11B 109.2 . . ?
C12 C11 N5 112.1(6) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
P5 C103 H10E 108.5 . . ?
P5 C103 H10F 108.5 . . ?
H10E C103 H10F 107.5 . . ?
C104 C103 P5 115.0(6) . . ?
C104 C103 H10E 108.5 . . ?
C104 C103 H10F 108.5 . . ?
P5 C101 H10G 107.7 . . ?
P5 C101 H10H 107.7 . . ?
H10G C101 H10H 107.1 . . ?
C102 C101 P5 118.4(6) . . ?
C102 C101 H10G 107.7 . . ?
C102 C101 H10H 107.7 . . ?
P8 C127 H12E 109.5 . . ?
P8 C127 H12F 109.5 . . ?
N106 C127 P8 110.7(5) . . ?
N106 C127 H12E 109.5 . . ?
N106 C127 H12F 109.5 . . ?
H12E C127 H12F 108.1 . . ?
N102 N101 Mo2 177.8(7) . . ?
P3 C26 H26A 109.6 . . ?
P3 C26 H26B 109.6 . . ?
N6 C26 P3 110.2(4) . . ?
N6 C26 H26A 109.6 . . ?
N6 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
P6 C110 H11E 109.1 . . ?
P6 C110 H11F 109.1 . . ?
N105 C110 P6 112.5(5) . . ?
N105 C110 H11E 109.1 . . ?
N105 C110 H11F 109.1 . . ?
H11E C110 H11F 107.8 . . ?
N4 N3 Mo1 177.2(7) . . ?
C113 C112 C111 121.2(7) . . ?
C117 C112 C111 123.7(7) . . ?
C117 C112 C113 115.0(7) . . ?
N104 N103 Mo2 176.9(6) . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
C101 C102 H10K 109.5 . . ?
H10I C102 H10J 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
N106 C128 C129 109.9(6) . . ?
N106 C128 H12G 109.7 . . ?
N106 C128 H12H 109.7 . . ?
C129 C128 H12G 109.7 . . ?
C129 C128 H12H 109.7 . . ?
H12G C128 H12H 108.2 . . ?
P2 C10 H10A 109.1 . . ?
P2 C10 H10B 109.1 . . ?
N5 C10 P2 112.4(5) . . ?
N5 C10 H10A 109.1 . . ?
N5 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
F104 C134 C129 118.2(7) . . ?
F104 C134 C133 117.3(7) . . ?
C133 C134 C129 124.5(8) . . ?
P2 C7 H7A 108.6 . . ?
P2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 P2 114.9(5) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
P7 C120 H12I 107.5 . . ?
P7 C120 H12J 107.5 . . ?
H12I C120 H12J 107.0 . . ?
C121 C120 P7 119.3(5) . . ?
C121 C120 H12I 107.5 . . ?
C121 C120 H12J 107.5 . . ?
P7 C118 H11G 108.6 . . ?
P7 C118 H11H 108.6 . . ?
H11G C118 H11H 107.6 . . ?
C119 C118 P7 114.7(5) . . ?
C119 C118 H11G 108.6 . . ?
C119 C118 H11H 108.6 . . ?
P3 C18 H18A 107.5 . . ?
P3 C18 H18B 107.5 . . ?
H18A C18 H18B 107.0 . . ?
C19 C18 P3 119.1(5) . . ?
C19 C18 H18A 107.5 . . ?
C19 C18 H18B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F101 C113 C112 117.6(6) . . ?
F101 C113 C114 118.7(7) . . ?
C114 C113 C112 123.7(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P7 C126 H12K 109.1 . . ?
P7 C126 H12L 109.1 . . ?
N106 C126 P7 112.5(5) . . ?
N106 C126 H12K 109.1 . . ?
N106 C126 H12L 109.1 . . ?
H12K C126 H12L 107.8 . . ?
F1 C13 C12 117.3(7) . . ?
F1 C13 C14 118.1(7) . . ?
C14 C13 C12 124.5(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C5 H5A 107.9 . . ?
P2 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 P2 117.6(5) . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C103 C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10L C104 H10M 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C112 C117 C116 123.9(8) . . ?
F102 C117 C112 118.3(7) . . ?
F102 C117 C116 117.8(7) . . ?
C13 C14 H14 121.1 . . ?
C13 C14 C15 117.7(8) . . ?
C15 C14 H14 121.1 . . ?
C131 C132 H132 119.2 . . ?
C133 C132 H132 119.2 . . ?
C133 C132 C131 121.7(8) . . ?
C129 C130 C131 124.0(8) . . ?
F103 C130 C129 118.4(7) . . ?
F103 C130 C131 117.6(8) . . ?
C113 C114 H114 120.4 . . ?
C113 C114 C115 119.2(8) . . ?
C115 C114 H114 120.4 . . ?
F3 C30 C29 117.6(7) . . ?
F3 C30 C31 118.3(7) . . ?
C29 C30 C31 124.1(8) . . ?
F2 C17 C12 116.7(7) . . ?
F2 C17 C16 119.0(7) . . ?
C16 C17 C12 124.4(8) . . ?
C132 C131 C130 116.8(8) . . ?
C132 C131 H131 121.6 . . ?
C130 C131 H131 121.6 . . ?
H10O C108 H10P 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10O 109.5 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.2 . . ?
C114 C115 H115 119.8 . . ?
C114 C115 C116 120.4(8) . . ?
C116 C115 H115 119.8 . . ?
C124 C125 H12M 109.5 . . ?
C124 C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
P6 C107 H10R 107.8 . . ?
P6 C107 H10S 107.8 . . ?
C108 C107 P6 118.1(5) . . ?
C108 C107 H10R 107.8 . . ?
C108 C107 H10S 107.8 . . ?
H10R C107 H10S 107.1 . . ?
C30 C29 C28 124.5(7) . . ?
C30 C29 C34 114.7(7) . . ?
C34 C29 C28 120.8(6) . . ?
C134 C133 H133 120.8 . . ?
C132 C133 C134 118.4(8) . . ?
C132 C133 H133 120.8 . . ?
H10T C106 H10U 109.5 . . ?
H10T C106 H10V 109.5 . . ?
H10U C106 H10V 109.5 . . ?
C105 C106 H10T 109.5 . . ?
C105 C106 H10U 109.5 . . ?
C105 C106 H10V 109.5 . . ?
C120 C121 H12P 109.5 . . ?
C120 C121 H12Q 109.5 . . ?
C120 C121 H12R 109.5 . . ?
H12P C121 H12Q 109.5 . . ?
H12P C121 H12R 109.5 . . ?
H12Q C121 H12R 109.5 . . ?
N6 C28 C29 110.5(6) . . ?
N6 C28 H28A 109.6 . . ?
N6 C28 H28B 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C17 C16 H16 121.0 . . ?
C15 C16 C17 118.1(8) . . ?
C15 C16 H16 121.0 . . ?
F4 C34 C29 117.5(6) . . ?
F4 C34 C33 118.7(7) . . ?
C33 C34 C29 123.8(7) . . ?
C117 C116 C115 117.8(7) . . ?
C117 C116 H116 121.1 . . ?
C115 C116 H116 121.1 . . ?
C122 C123 H12S 109.5 . . ?
C122 C123 H12T 109.5 . . ?
C122 C123 H12U 109.5 . . ?
H12S C123 H12T 109.5 . . ?
H12S C123 H12U 109.5 . . ?
H12T C123 H12U 109.5 . . ?
P6 C105 H10W 108.5 . . ?
P6 C105 H10X 108.5 . . ?
C106 C105 P6 115.1(5) . . ?
C106 C105 H10W 108.5 . . ?
C106 C105 H10X 108.5 . . ?
H10W C105 H10X 107.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
P3 C20 H20A 107.3 . . ?
P3 C20 H20B 107.3 . . ?
C21 C20 P3 120.1(5) . . ?
C21 C20 H20A 107.3 . . ?
C21 C20 H20B 107.3 . . ?
H20A C20 H20B 106.9 . . ?
C34 C33 H33 120.3 . . ?
C34 C33 C32 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.1(7) . . ?
C32 C31 H31 121.0 . . ?
C118 C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
H11I C119 H11J 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C33 C32 C31 120.0(8) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 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
Mo1 P4 C24 C25 176.7(5) . . . . ?
Mo1 P4 C22 C23 -67.4(6) . . . . ?
Mo1 P4 C27 N6 -50.5(6) . . . . ?
Mo1 P1 C1 C2 178.1(5) . . . . ?
Mo1 P1 C3 C4 -70.0(6) . . . . ?
Mo1 P1 C9 N5 -53.8(6) . . . . ?
Mo1 P3 C26 N6 55.3(6) . . . . ?
Mo1 P3 C18 C19 -178.7(5) . . . . ?
Mo1 P3 C20 C21 156.4(6) . . . . ?
Mo1 P2 C10 N5 56.2(6) . . . . ?
Mo1 P2 C7 C8 71.4(5) . . . . ?
Mo1 P2 C5 C6 -178.7(4) . . . . ?
Mo2 P8 C124 C125 -65.9(6) . . . . ?
Mo2 P8 C122 C123 175.3(5) . . . . ?
Mo2 P8 C127 N106 -46.5(7) . . . . ?
Mo2 P6 C110 N105 59.4(6) . . . . ?
Mo2 P6 C107 C108 -179.0(5) . . . . ?
Mo2 P6 C105 C106 70.4(6) . . . . ?
Mo2 P5 C109 N105 -50.7(6) . . . . ?
Mo2 P5 C103 C104 -71.0(6) . . . . ?
Mo2 P5 C101 C102 178.9(5) . . . . ?
Mo2 P7 C120 C121 -172.1(5) . . . . ?
Mo2 P7 C118 C119 -79.7(6) . . . . ?
Mo2 P7 C126 N106 51.0(6) . . . . ?
C124 P8 C122 C123 48.1(7) . . . . ?
C124 P8 C127 N106 78.3(6) . . . . ?
C24 P4 C22 C23 63.4(6) . . . . ?
C24 P4 C27 N6 178.3(5) . . . . ?
F104 C134 C133 C132 -179.2(7) . . . . ?
C1 P1 C3 C4 58.6(6) . . . . ?
C1 P1 C9 N5 176.8(5) . . . . ?
C3 P1 C1 C2 50.4(7) . . . . ?
C3 P1 C9 N5 72.5(6) . . . . ?
C122 P8 C124 C125 63.6(7) . . . . ?
C122 P8 C127 N106 -177.4(6) . . . . ?
N105 C111 C112 C113 76.1(10) . . . . ?
N105 C111 C112 C117 -106.4(9) . . . . ?
F101 C113 C114 C115 179.7(7) . . . . ?
C109 P5 C103 C104 158.6(6) . . . . ?
C109 P5 C101 C102 -47.9(7) . . . . ?
C109 N105 C111 C112 69.6(8) . . . . ?
C109 N105 C110 P6 -85.3(7) . . . . ?
C129 C134 C133 C132 1.3(13) . . . . ?
C129 C130 C131 C132 -0.1(13) . . . . ?
C111 N105 C109 P5 -157.4(5) . . . . ?
C111 N105 C110 P6 151.0(5) . . . . ?
C111 C112 C113 F101 -2.4(11) . . . . ?
C111 C112 C113 C114 175.4(7) . . . . ?
C111 C112 C117 F102 2.0(12) . . . . ?
C111 C112 C117 C116 -176.6(7) . . . . ?
C12 C13 C14 C15 1.8(13) . . . . ?
C12 C17 C16 C15 0.8(12) . . . . ?
C22 P4 C24 C25 48.3(7) . . . . ?
C22 P4 C27 N6 74.5(6) . . . . ?
C9 P1 C1 C2 -50.2(7) . . . . ?
C9 P1 C3 C4 160.2(6) . . . . ?
C9 N5 C11 C12 73.9(8) . . . . ?
C9 N5 C10 P2 -83.8(7) . . . . ?
C27 P4 C24 C25 -51.5(7) . . . . ?
C27 P4 C22 C23 164.1(6) . . . . ?
C27 N6 C26 P3 -88.3(6) . . . . ?
C27 N6 C28 C29 74.9(8) . . . . ?
F1 C13 C14 C15 179.1(7) . . . . ?
C11 N5 C9 P1 -151.0(5) . . . . ?
C11 N5 C10 P2 149.5(5) . . . . ?
C11 C12 C13 F1 -1.3(11) . . . . ?
C11 C12 C13 C14 176.0(8) . . . . ?
C11 C12 C17 F2 2.4(11) . . . . ?
C11 C12 C17 C16 -177.3(8) . . . . ?
C103 P5 C109 N105 74.7(6) . . . . ?
C103 P5 C101 C102 52.3(7) . . . . ?
C101 P5 C109 N105 179.0(5) . . . . ?
C101 P5 C103 C104 57.1(7) . . . . ?
C127 P8 C124 C125 164.4(6) . . . . ?
C127 P8 C122 C123 -51.6(7) . . . . ?
C127 N106 C128 C129 74.1(8) . . . . ?
C127 N106 C126 P7 -87.2(6) . . . . ?
C26 P3 C18 C19 -53.7(6) . . . . ?
C26 P3 C20 C21 25.2(8) . . . . ?
C26 N6 C27 P4 84.5(6) . . . . ?
C26 N6 C28 C29 -157.9(6) . . . . ?
C110 P6 C107 C108 52.2(6) . . . . ?
C110 P6 C105 C106 -165.2(6) . . . . ?
C110 N105 C109 P5 78.6(7) . . . . ?
C110 N105 C111 C112 -165.9(7) . . . . ?
C112 C113 C114 C115 2.0(13) . . . . ?
C112 C117 C116 C115 0.4(12) . . . . ?
C128 N106 C127 P8 -150.1(5) . . . . ?
C128 N106 C126 P7 145.8(5) . . . . ?
C128 C129 C134 F104 2.3(11) . . . . ?
C128 C129 C134 C133 -178.2(8) . . . . ?
C128 C129 C130 F103 -1.9(12) . . . . ?
C128 C129 C130 C131 177.5(8) . . . . ?
C10 P2 C7 C8 -163.6(5) . . . . ?
C10 P2 C5 C6 50.9(6) . . . . ?
C10 N5 C9 P1 81.0(6) . . . . ?
C10 N5 C11 C12 -158.8(7) . . . . ?
C134 C129 C128 N106 69.1(10) . . . . ?
C134 C129 C130 F103 -179.6(7) . . . . ?
C134 C129 C130 C131 -0.2(12) . . . . ?
C7 P2 C10 N5 -67.2(6) . . . . ?
C7 P2 C5 C6 -47.3(6) . . . . ?
C120 P7 C118 C119 50.2(6) . . . . ?
C120 P7 C126 N106 -71.2(6) . . . . ?
C118 P7 C120 C121 50.4(6) . . . . ?
C118 P7 C126 N106 -174.6(5) . . . . ?
C18 P3 C26 N6 -64.8(5) . . . . ?
C18 P3 C20 C21 -77.4(8) . . . . ?
C113 C112 C117 F102 179.7(7) . . . . ?
C113 C112 C117 C116 1.0(12) . . . . ?
C113 C114 C115 C116 -0.4(13) . . . . ?
C126 P7 C120 C121 -46.1(6) . . . . ?
C126 P7 C118 C119 151.2(6) . . . . ?
C126 N106 C127 P8 82.7(6) . . . . ?
C126 N106 C128 C129 -158.6(6) . . . . ?
C13 C12 C11 N5 75.8(9) . . . . ?
C13 C12 C17 F2 -179.8(6) . . . . ?
C13 C12 C17 C16 0.5(11) . . . . ?
C13 C14 C15 C16 -0.4(13) . . . . ?
C5 P2 C10 N5 -171.0(5) . . . . ?
C5 P2 C7 C8 -63.5(6) . . . . ?
F102 C117 C116 C115 -178.3(7) . . . . ?
F2 C17 C16 C15 -179.0(7) . . . . ?
F3 C30 C29 C28 -1.3(12) . . . . ?
F3 C30 C29 C34 -179.8(7) . . . . ?
F3 C30 C31 C32 -179.4(7) . . . . ?
F103 C130 C131 C132 179.3(7) . . . . ?
C117 C112 C113 F101 180.0(6) . . . . ?
C117 C112 C113 C114 -2.2(12) . . . . ?
C14 C15 C16 C17 -0.8(12) . . . . ?
F4 C34 C33 C32 179.0(7) . . . . ?
C130 C129 C128 N106 -108.4(9) . . . . ?
C130 C129 C134 F104 -179.9(7) . . . . ?
C130 C129 C134 C133 -0.4(12) . . . . ?
C114 C115 C116 C117 -0.7(12) . . . . ?
C30 C29 C28 N6 -107.0(8) . . . . ?
C30 C29 C34 F4 -179.4(6) . . . . ?
C30 C29 C34 C33 -0.9(11) . . . . ?
C30 C31 C32 C33 -0.8(12) . . . . ?
C17 C12 C11 N5 -106.6(8) . . . . ?
C17 C12 C13 F1 -179.1(6) . . . . ?
C17 C12 C13 C14 -1.8(11) . . . . ?
C131 C132 C133 C134 -1.6(14) . . . . ?
C107 P6 C110 N105 -168.9(5) . . . . ?
C107 P6 C105 C106 -64.9(6) . . . . ?
C29 C30 C31 C32 0.4(13) . . . . ?
C29 C34 C33 C32 0.5(12) . . . . ?
C133 C132 C131 C130 1.0(14) . . . . ?
C28 N6 C27 P4 -147.9(5) . . . . ?
C28 N6 C26 P3 144.9(5) . . . . ?
C28 C29 C34 F4 2.1(10) . . . . ?
C28 C29 C34 C33 -179.4(7) . . . . ?
C34 C29 C28 N6 71.4(9) . . . . ?
C34 C33 C32 C31 0.4(12) . . . . ?
C105 P6 C110 N105 -65.6(6) . . . . ?
C105 P6 C107 C108 -46.0(6) . . . . ?
C20 P3 C26 N6 -171.8(5) . . . . ?
C20 P3 C18 C19 49.3(6) . . . . ?
C31 C30 C29 C28 178.9(8) . . . . ?
C31 C30 C29 C34 0.4(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 
'mounted in NVH immersion oil on a nylon fiber'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.78(3)
2 0.22(3)

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_pnl188
_database_code_depnum_ccdc_archive 'CCDC 1445489'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Cr F4 N6 P4'
_chemical_formula_sum            'C34 H58 Cr F4 N6 P4'
_chemical_formula_weight         802.74
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8985(6)
_cell_length_b                   13.4410(7)
_cell_length_c                   13.4741(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.392(3)
_cell_angle_gamma                90
_cell_volume                     1934.89(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.736
_cell_measurement_theta_min      2.162
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.9217.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Ether'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4167
_reflns_number_total             5435
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C5(H5A,H5B), C3(H3A,H3B), C10(H10A,H10B), C9(H9A,H9B), C1(H1A,
 H1B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C15(H15)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cr1 Cr 0.5000 0.5000 0.5000 0.01125(8) Uani 1 2 d S T P . .
P1 P 0.29898(4) 0.43339(3) 0.44108(3) 0.01352(9) Uani 1 1 d . . . . .
P2 P 0.46739(4) 0.58681(3) 0.34445(3) 0.01286(9) Uani 1 1 d . . . . .
F2 F 0.16988(11) 0.41055(9) 0.09652(9) 0.0351(3) Uani 1 1 d . . . . .
F1 F 0.09019(11) 0.75394(9) 0.07734(9) 0.0368(3) Uani 1 1 d . . . . .
N1 N 0.42395(12) 0.60627(10) 0.55651(10) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.21459(12) 0.55233(11) 0.27448(10) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.37753(13) 0.66927(11) 0.59029(11) 0.0200(3) Uani 1 1 d . . . . .
C7 C 0.49336(15) 0.51515(12) 0.23281(11) 0.0164(3) Uani 1 1 d . . . . .
H7A H 0.5667 0.4714 0.2552 0.020 Uiso 1 1 calc R . . . .
H7B H 0.4199 0.4714 0.2110 0.020 Uiso 1 1 calc R . . . .
C5 C 0.54255(15) 0.70799(12) 0.32798(12) 0.0161(3) Uani 1 1 d . . . . .
H5A H 0.6320 0.6964 0.3269 0.019 Uiso 1 1 calc R . . . .
H5B H 0.5028 0.7365 0.2617 0.019 Uiso 1 1 calc R . . . .
C3 C 0.28809(15) 0.33359(13) 0.34526(12) 0.0173(3) Uani 1 1 d . . . . .
H3A H 0.3119 0.3627 0.2843 0.021 Uiso 1 1 calc R . . . .
H3B H 0.3521 0.2829 0.3720 0.021 Uiso 1 1 calc R . . . .
C10 C 0.30702(15) 0.63202(13) 0.29006(12) 0.0172(3) Uani 1 1 d . . . . .
H10A H 0.2824 0.6823 0.3362 0.021 Uiso 1 1 calc R . . . .
H10B H 0.3076 0.6649 0.2244 0.021 Uiso 1 1 calc R . . . .
C9 C 0.18141(15) 0.52037(13) 0.36961(12) 0.0174(3) Uani 1 1 d . . . . .
H9A H 0.0987 0.4873 0.3549 0.021 Uiso 1 1 calc R . . . .
H9B H 0.1746 0.5795 0.4120 0.021 Uiso 1 1 calc R . . . .
C1 C 0.19295(15) 0.38567(13) 0.52309(12) 0.0182(3) Uani 1 1 d . . . . .
H1A H 0.1095 0.3729 0.4805 0.022 Uiso 1 1 calc R . . . .
H1B H 0.2260 0.3214 0.5529 0.022 Uiso 1 1 calc R . . . .
C11 C 0.10309(15) 0.57838(14) 0.19870(13) 0.0208(4) Uani 1 1 d . . . . .
H11A H 0.0711 0.6438 0.2159 0.025 Uiso 1 1 calc R . . . .
H11B H 0.0369 0.5282 0.2001 0.025 Uiso 1 1 calc R . . . .
C6 C 0.53333(17) 0.78360(13) 0.41096(13) 0.0209(3) Uani 1 1 d . . . . .
H6A H 0.5832 0.8425 0.4024 0.031 Uiso 1 1 calc GR . . . .
H6B H 0.5652 0.7537 0.4774 0.031 Uiso 1 1 calc GR . . . .
H6C H 0.4457 0.8030 0.4062 0.031 Uiso 1 1 calc GR . . . .
C12 C 0.13126(15) 0.58297(14) 0.09355(13) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.51489(18) 0.57276(14) 0.14016(13) 0.0237(4) Uani 1 1 d . . . . .
H8A H 0.5248 0.5259 0.0866 0.036 Uiso 1 1 calc GR . . . .
H8B H 0.5908 0.6133 0.1586 0.036 Uiso 1 1 calc GR . . . .
H8C H 0.4430 0.6161 0.1158 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.17806(17) 0.45671(15) 0.60869(13) 0.0242(4) Uani 1 1 d . . . . .
H2A H 0.1433 0.5200 0.5799 0.036 Uiso 1 1 calc GR . . . .
H2B H 0.2600 0.4684 0.6524 0.036 Uiso 1 1 calc GR . . . .
H2C H 0.1214 0.4272 0.6487 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.12307(17) 0.66836(16) 0.03630(14) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.16527(16) 0.49824(16) 0.04613(14) 0.0275(4) Uani 1 1 d . . . . .
C4 C 0.16410(18) 0.27965(16) 0.31136(16) 0.0313(4) Uani 1 1 d . . . . .
H4A H 0.1716 0.2321 0.2577 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.0984 0.3281 0.2855 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.1425 0.2440 0.3690 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.14624(19) 0.67221(19) -0.06089(16) 0.0373(5) Uani 1 1 d . . . . .
H14 H 0.1377 0.7329 -0.0978 0.045 Uiso 1 1 calc R . . . .
C16 C 0.19200(18) 0.49775(19) -0.04959(15) 0.0369(5) Uani 1 1 d . . . . .
H16 H 0.2167 0.4383 -0.0783 0.044 Uiso 1 1 calc R . . . .
C15 C 0.1818(2) 0.5865(2) -0.10284(16) 0.0434(6) Uani 1 1 d . . . . .
H15 H 0.1996 0.5880 -0.1691 0.052 Uiso 1 1 calc R . . . .


_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
Cr1 P1 2.3546(4) 3_666 ?
Cr1 P1 2.3546(4) . ?
Cr1 P2 2.3635(4) 3_666 ?
Cr1 P2 2.3635(4) . ?
Cr1 N1 1.8858(14) 3_666 ?
Cr1 N1 1.8858(14) . ?
P1 C3 1.8493(17) . ?
P1 C9 1.8571(16) . ?
P1 C1 1.8634(16) . ?
P2 C7 1.8543(16) . ?
P2 C5 1.8561(16) . ?
P2 C10 1.8588(16) . ?
F2 C17 1.356(2) . ?
F1 C13 1.355(2) . ?
N1 N2 1.1274(19) . ?
N3 C10 1.457(2) . ?
N3 C9 1.463(2) . ?
N3 C11 1.467(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.509(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 C13 1.376(3) . ?
C12 C17 1.391(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C13 C14 1.383(3) . ?
C17 C16 1.377(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.373(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(3) . ?
C15 H15 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
P1 Cr1 P1 180.0 . 3_666 ?
P1 Cr1 P2 85.513(14) 3_666 3_666 ?
P1 Cr1 P2 85.513(14) . . ?
P1 Cr1 P2 94.487(14) . 3_666 ?
P1 Cr1 P2 94.487(14) 3_666 . ?
P2 Cr1 P2 179.999(19) 3_666 . ?
N1 Cr1 P1 91.71(4) 3_666 . ?
N1 Cr1 P1 88.30(4) 3_666 3_666 ?
N1 Cr1 P1 91.70(4) . 3_666 ?
N1 Cr1 P1 88.29(4) . . ?
N1 Cr1 P2 90.97(4) . 3_666 ?
N1 Cr1 P2 89.03(4) 3_666 3_666 ?
N1 Cr1 P2 90.97(4) 3_666 . ?
N1 Cr1 P2 89.03(4) . . ?
N1 Cr1 N1 180.0 . 3_666 ?
C3 P1 Cr1 116.00(5) . . ?
C3 P1 C9 98.74(8) . . ?
C3 P1 C1 101.68(8) . . ?
C9 P1 Cr1 115.87(6) . . ?
C9 P1 C1 94.53(7) . . ?
C1 P1 Cr1 125.14(5) . . ?
C7 P2 Cr1 116.27(5) . . ?
C7 P2 C5 102.54(7) . . ?
C7 P2 C10 97.60(7) . . ?
C5 P2 Cr1 123.13(5) . . ?
C5 P2 C10 93.94(7) . . ?
C10 P2 Cr1 118.42(5) . . ?
N2 N1 Cr1 179.36(13) . . ?
C10 N3 C9 111.90(13) . . ?
C10 N3 C11 112.27(13) . . ?
C9 N3 C11 111.45(13) . . ?
P2 C7 H7A 107.8 . . ?
P2 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 P2 118.22(12) . . ?
C8 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
P2 C5 H5A 108.8 . . ?
P2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 P2 113.68(11) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
P1 C3 H3A 107.5 . . ?
P1 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 P1 119.07(12) . . ?
C4 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
P2 C10 H10A 109.1 . . ?
P2 C10 H10B 109.1 . . ?
N3 C10 P2 112.70(11) . . ?
N3 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
P1 C9 H9A 109.2 . . ?
P1 C9 H9B 109.2 . . ?
N3 C9 P1 111.99(11) . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
P1 C1 H1A 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.74(12) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
N3 C11 C12 111.66(13) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C12 C11 123.91(17) . . ?
C13 C12 C17 114.77(17) . . ?
C17 C12 C11 121.31(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F1 C13 C12 118.19(17) . . ?
F1 C13 C14 117.86(19) . . ?
C12 C13 C14 123.9(2) . . ?
F2 C17 C12 117.93(16) . . ?
F2 C17 C16 118.09(19) . . ?
C16 C17 C12 124.0(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
C17 C16 H16 121.0 . . ?
C17 C16 C15 118.1(2) . . ?
C15 C16 H16 121.0 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?

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
Cr1 P1 C3 C4 173.89(13) . . . . ?
Cr1 P1 C9 N3 64.89(13) . . . . ?
Cr1 P1 C1 C2 48.81(14) . . . . ?
Cr1 P2 C7 C8 -160.79(11) . . . . ?
Cr1 P2 C5 C6 -47.33(14) . . . . ?
Cr1 P2 C10 N3 -57.14(13) . . . . ?
F2 C17 C16 C15 177.15(16) . . . . ?
F1 C13 C14 C15 178.86(17) . . . . ?
N3 C11 C12 C13 -115.87(18) . . . . ?
N3 C11 C12 C17 65.7(2) . . . . ?
C7 P2 C5 C6 179.30(12) . . . . ?
C7 P2 C10 N3 68.31(12) . . . . ?
C5 P2 C7 C8 -23.54(15) . . . . ?
C5 P2 C10 N3 171.54(12) . . . . ?
C3 P1 C9 N3 -59.69(13) . . . . ?
C3 P1 C1 C2 -177.33(12) . . . . ?
C10 P2 C7 C8 72.24(14) . . . . ?
C10 P2 C5 C6 80.60(13) . . . . ?
C10 N3 C9 P1 -80.76(15) . . . . ?
C10 N3 C11 C12 69.75(18) . . . . ?
C9 P1 C3 C4 -61.63(16) . . . . ?
C9 P1 C1 C2 -77.42(13) . . . . ?
C9 N3 C10 P2 75.84(15) . . . . ?
C9 N3 C11 C12 -163.81(15) . . . . ?
C1 P1 C3 C4 34.88(16) . . . . ?
C1 P1 C9 N3 -162.26(12) . . . . ?
C11 N3 C10 P2 -157.96(11) . . . . ?
C11 N3 C9 P1 152.60(12) . . . . ?
C11 C12 C13 F1 1.4(3) . . . . ?
C11 C12 C13 C14 -178.55(17) . . . . ?
C11 C12 C17 F2 1.4(2) . . . . ?
C11 C12 C17 C16 179.97(16) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C12 C17 C16 C15 -1.5(3) . . . . ?
C13 C12 C17 F2 -177.21(15) . . . . ?
C13 C12 C17 C16 1.4(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C17 C12 C13 F1 179.89(15) . . . . ?
C17 C12 C13 C14 0.0(3) . . . . ?
C17 C16 C15 C14 0.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 
'mounted in NVH immersion oil on a nylon fiber'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_pnl189
_database_code_depnum_ccdc_archive 'CCDC 1445490'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Cr F4 N6 P4'
_chemical_formula_sum            'C34 H58 Cr F4 N6 P4'
_chemical_formula_weight         802.74
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3010(2)
_cell_length_b                   18.8047(4)
_cell_length_c                   20.7192(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.7700(10)
_cell_angle_gamma                90
_cell_volume                     4004.77(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.837
_cell_measurement_theta_min      2.166
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0670 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8876.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            92748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.464
_diffrn_ambient_temperature      100.
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8640
_reflns_number_total             11730
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         11730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C21(H21A,H21B), C27(H27A,H27B), C10(H10A,H10B), C28(H28A,
 H28B), C11(H11A,H11B), C25(H25A,H25B), C19(H19A,H19B), C9(H9A,H9B), C1(H1A,
 H1B), C23(H23A,H23B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C33(H33), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C24(H24A,H24B,H24C), C20(H20A,H20B,
 H20C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cr1 Cr 0.74128(2) 0.65565(2) 0.25501(2) 0.01236(6) Uani 1 1 d . . . . .
P4 P 0.89454(4) 0.57278(2) 0.21867(2) 0.01419(9) Uani 1 1 d . . . . .
P3 P 0.64908(4) 0.65432(2) 0.14873(2) 0.01371(9) Uani 1 1 d . . . . .
P2 P 0.84152(4) 0.66599(2) 0.35883(2) 0.01493(9) Uani 1 1 d . . . . .
P1 P 0.60159(4) 0.57133(2) 0.29976(2) 0.01505(9) Uani 1 1 d . . . . .
F3 F 1.00753(11) 0.62307(6) 0.00514(6) 0.0314(3) Uani 1 1 d . . . . .
F2 F 0.89725(11) 0.55735(6) 0.58652(5) 0.0316(3) Uani 1 1 d . . . . .
F1 F 0.48529(11) 0.62929(7) 0.50079(6) 0.0345(3) Uani 1 1 d . . . . .
F4 F 0.60621(12) 0.52022(7) -0.06161(6) 0.0380(3) Uani 1 1 d . . . . .
N6 N 0.80122(13) 0.55632(7) 0.09273(6) 0.0157(3) Uani 1 1 d . . . . .
N5 N 0.70595(13) 0.56762(8) 0.42517(6) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.85312(14) 0.72919(7) 0.23368(6) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.61920(14) 0.72484(8) 0.27302(7) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.54477(16) 0.76723(8) 0.28258(7) 0.0249(3) Uani 1 1 d . . . . .
N4 N 0.91932(16) 0.77524(8) 0.22362(7) 0.0256(3) Uani 1 1 d . . . . .
C29 C 0.80813(17) 0.56830(9) -0.02518(8) 0.0195(3) Uani 1 1 d . . . . .
C26 C 0.66425(16) 0.57577(9) 0.09627(8) 0.0169(3) Uani 1 1 d . . . . .
H26A H 0.6160 0.5353 0.1138 0.020 Uiso 1 1 calc R . . . .
H26B H 0.6256 0.5864 0.0523 0.020 Uiso 1 1 calc R . . . .
C21 C 0.71476(17) 0.72108(9) 0.09399(8) 0.0187(3) Uani 1 1 d . . . . .
H21A H 0.8108 0.7172 0.0967 0.022 Uiso 1 1 calc R . . . .
H21B H 0.6831 0.7098 0.0490 0.022 Uiso 1 1 calc R . . . .
C27 C 0.84645(16) 0.51394(9) 0.14911(8) 0.0173(3) Uani 1 1 d . . . . .
H27A H 0.9218 0.4846 0.1382 0.021 Uiso 1 1 calc R . . . .
H27B H 0.7762 0.4815 0.1610 0.021 Uiso 1 1 calc R . . . .
C12 C 0.69177(17) 0.59084(9) 0.54069(8) 0.0197(3) Uani 1 1 d . . . . .
C10 C 0.83816(16) 0.59404(10) 0.41971(8) 0.0191(3) Uani 1 1 d . . . . .
H10A H 0.8947 0.5545 0.4071 0.023 Uiso 1 1 calc R . . . .
H10B H 0.8729 0.6122 0.4622 0.023 Uiso 1 1 calc R . . . .
C28 C 0.82216(17) 0.51859(9) 0.03192(8) 0.0190(3) Uani 1 1 d . . . . .
H28A H 0.7582 0.4795 0.0259 0.023 Uiso 1 1 calc R . . . .
H28B H 0.9103 0.4974 0.0345 0.023 Uiso 1 1 calc R . . . .
C11 C 0.69195(18) 0.53437(10) 0.48888(8) 0.0208(3) Uani 1 1 d . . . . .
H11A H 0.7648 0.5009 0.4987 0.025 Uiso 1 1 calc R . . . .
H11B H 0.6096 0.5071 0.4880 0.025 Uiso 1 1 calc R . . . .
C25 C 1.03587(16) 0.61712(9) 0.18519(8) 0.0195(3) Uani 1 1 d . . . . .
H25A H 1.0020 0.6542 0.1546 0.023 Uiso 1 1 calc R . . . .
H25B H 1.0849 0.6419 0.2212 0.023 Uiso 1 1 calc R . . . .
C19 C 0.47208(16) 0.66857(10) 0.13550(8) 0.0194(3) Uani 1 1 d . . . . .
H19A H 0.4278 0.6290 0.1567 0.023 Uiso 1 1 calc R . . . .
H19B H 0.4502 0.7128 0.1583 0.023 Uiso 1 1 calc R . . . .
C9 C 0.66596(18) 0.51972(9) 0.37160(8) 0.0201(3) Uani 1 1 d . . . . .
H9A H 0.5980 0.4869 0.3854 0.024 Uiso 1 1 calc R . . . .
H9B H 0.7414 0.4909 0.3599 0.024 Uiso 1 1 calc R . . . .
C1 C 0.46010(16) 0.60918(10) 0.33891(8) 0.0210(4) Uani 1 1 d . . . . .
H1A H 0.4291 0.5733 0.3693 0.025 Uiso 1 1 calc R . . . .
H1B H 0.4904 0.6509 0.3648 0.025 Uiso 1 1 calc R . . . .
C23 C 0.97646(17) 0.50516(9) 0.27240(8) 0.0204(3) Uani 1 1 d . . . . .
H23A H 1.0662 0.4983 0.2591 0.024 Uiso 1 1 calc R . . . .
H23B H 0.9829 0.5239 0.3171 0.024 Uiso 1 1 calc R . . . .
C3 C 0.52400(18) 0.49758(10) 0.25176(8) 0.0221(4) Uani 1 1 d . . . . .
H3A H 0.4733 0.5187 0.2143 0.027 Uiso 1 1 calc R . . . .
H3B H 0.5940 0.4685 0.2345 0.027 Uiso 1 1 calc R . . . .
C17 C 0.79268(18) 0.60147(10) 0.58716(8) 0.0218(4) Uani 1 1 d . . . . .
C18 C 0.41386(17) 0.67408(11) 0.06584(8) 0.0243(4) Uani 1 1 d . . . . .
H18A H 0.4267 0.6290 0.0433 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.4570 0.7125 0.0435 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.3206 0.6842 0.0660 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.77875(18) 0.73850(10) 0.40863(8) 0.0224(4) Uani 1 1 d . . . . .
H5A H 0.6833 0.7330 0.4097 0.027 Uiso 1 1 calc R . . . .
H5B H 0.8169 0.7333 0.4535 0.027 Uiso 1 1 calc R . . . .
C34 C 0.70267(19) 0.56788(11) -0.06991(9) 0.0261(4) Uani 1 1 d . . . . .
C30 C 0.90175(18) 0.61902(10) -0.03728(9) 0.0244(4) Uani 1 1 d . . . . .
C7 C 1.01816(16) 0.68346(10) 0.36396(8) 0.0207(4) Uani 1 1 d . . . . .
H7A H 1.0607 0.6435 0.3424 0.025 Uiso 1 1 calc R . . . .
H7B H 1.0331 0.7268 0.3383 0.025 Uiso 1 1 calc R . . . .
C16 C 0.79393(19) 0.65414(10) 0.63376(9) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.8654 0.6590 0.6648 0.031 Uiso 1 1 calc R . . . .
C13 C 0.58872(18) 0.63808(11) 0.54404(9) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.34510(17) 0.63215(12) 0.29392(9) 0.0282(4) Uani 1 1 d . . . . .
H2A H 0.3738 0.6677 0.2634 0.042 Uiso 1 1 calc GR . . . .
H2B H 0.2776 0.6527 0.3194 0.042 Uiso 1 1 calc GR . . . .
H2C H 0.3097 0.5908 0.2700 0.042 Uiso 1 1 calc GR . . . .
C24 C 1.13242(18) 0.57161(11) 0.15030(9) 0.0263(4) Uani 1 1 d . . . . .
H24A H 1.0900 0.5532 0.1100 0.039 Uiso 1 1 calc GR . . . .
H24B H 1.1616 0.5318 0.1781 0.039 Uiso 1 1 calc GR . . . .
H24C H 1.2075 0.6007 0.1404 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.68856(19) 0.69945(11) 0.63390(9) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.6875 0.7362 0.6653 0.033 Uiso 1 1 calc R . . . .
C20 C 0.6777(2) 0.79770(10) 0.10877(9) 0.0259(4) Uani 1 1 d . . . . .
H20A H 0.7279 0.8303 0.0831 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.6969 0.8074 0.1549 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.5846 0.8047 0.0978 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.58437(19) 0.69181(11) 0.58876(9) 0.0294(4) Uani 1 1 d . . . . .
H14 H 0.5117 0.7229 0.5887 0.035 Uiso 1 1 calc R . . . .
C8 C 1.08846(18) 0.69342(12) 0.43063(9) 0.0316(5) Uani 1 1 d . . . . .
H8A H 1.1805 0.7038 0.4257 0.047 Uiso 1 1 calc GR . . . .
H8B H 1.0811 0.6498 0.4560 0.047 Uiso 1 1 calc GR . . . .
H8C H 1.0489 0.7330 0.4530 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.9092(2) 0.43278(10) 0.27266(10) 0.0289(4) Uani 1 1 d . . . . .
H22A H 0.9291 0.4062 0.2339 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.8150 0.4396 0.2730 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.9405 0.4062 0.3113 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.6890(2) 0.61279(12) -0.12268(10) 0.0365(5) Uani 1 1 d . . . . .
H33 H 0.6134 0.6110 -0.1515 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4338(2) 0.44747(11) 0.28627(9) 0.0328(5) Uani 1 1 d . . . . .
H4A H 0.3861 0.4172 0.2543 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.3719 0.4755 0.3097 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.4857 0.4176 0.3169 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.8076(2) 0.81357(10) 0.38507(10) 0.0325(5) Uani 1 1 d . . . . .
H6A H 0.7781 0.8180 0.3393 0.049 Uiso 1 1 calc GR . . . .
H6B H 0.9014 0.8225 0.3903 0.049 Uiso 1 1 calc GR . . . .
H6C H 0.7618 0.8483 0.4105 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.8954(2) 0.66403(12) -0.08968(10) 0.0360(5) Uani 1 1 d . . . . .
H31 H 0.9634 0.6969 -0.0962 0.043 Uiso 1 1 calc R . . . .
C32 C 0.7872(2) 0.66017(12) -0.13261(10) 0.0389(5) Uani 1 1 d . . . . .
H32 H 0.7807 0.6905 -0.1693 0.047 Uiso 1 1 calc R . . . .


_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
Cr1 P4 2.3758(5) . ?
Cr1 P3 2.3402(5) . ?
Cr1 P2 2.3321(5) . ?
Cr1 P1 2.3707(5) . ?
Cr1 N3 1.8713(14) . ?
Cr1 N1 1.8642(14) . ?
P4 C27 1.8581(17) . ?
P4 C25 1.8517(17) . ?
P4 C23 1.8560(17) . ?
P3 C26 1.8467(17) . ?
P3 C21 1.8496(17) . ?
P3 C19 1.8454(17) . ?
P2 C10 1.8517(17) . ?
P2 C5 1.8519(18) . ?
P2 C7 1.8451(17) . ?
P1 C9 1.8619(17) . ?
P1 C1 1.8558(17) . ?
P1 C3 1.8566(17) . ?
F3 C30 1.356(2) . ?
F2 C17 1.360(2) . ?
F1 C13 1.356(2) . ?
F4 C34 1.357(2) . ?
N6 C26 1.464(2) . ?
N6 C27 1.465(2) . ?
N6 C28 1.474(2) . ?
N5 C10 1.461(2) . ?
N5 C11 1.476(2) . ?
N5 C9 1.467(2) . ?
N3 N4 1.130(2) . ?
N1 N2 1.132(2) . ?
C29 C28 1.507(2) . ?
C29 C34 1.381(3) . ?
C29 C30 1.391(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.527(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C12 C11 1.510(2) . ?
C12 C17 1.384(2) . ?
C12 C13 1.390(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.529(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.530(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.527(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.533(2) . ?
C17 C16 1.383(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(3) . ?
C34 C33 1.382(3) . ?
C30 C31 1.375(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(3) . ?
C13 C14 1.374(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.384(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.374(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 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
P3 Cr1 P4 86.086(16) . . ?
P3 Cr1 P1 98.143(17) . . ?
P2 Cr1 P4 94.813(17) . . ?
P2 Cr1 P3 175.178(19) . . ?
P2 Cr1 P1 86.465(16) . . ?
P1 Cr1 P4 96.793(17) . . ?
N3 Cr1 P4 88.72(4) . . ?
N3 Cr1 P3 90.22(4) . . ?
N3 Cr1 P2 85.07(4) . . ?
N3 Cr1 P1 170.26(4) . . ?
N1 Cr1 P4 172.90(4) . . ?
N1 Cr1 P3 87.62(4) . . ?
N1 Cr1 P2 91.19(4) . . ?
N1 Cr1 P1 87.35(4) . . ?
N1 Cr1 N3 88.02(6) . . ?
C27 P4 Cr1 119.18(6) . . ?
C25 P4 Cr1 112.24(6) . . ?
C25 P4 C27 98.84(8) . . ?
C25 P4 C23 101.27(8) . . ?
C23 P4 Cr1 123.00(6) . . ?
C23 P4 C27 98.33(8) . . ?
C26 P3 Cr1 121.18(6) . . ?
C26 P3 C21 97.67(8) . . ?
C21 P3 Cr1 115.31(6) . . ?
C19 P3 Cr1 118.30(5) . . ?
C19 P3 C26 98.61(8) . . ?
C19 P3 C21 102.00(8) . . ?
C10 P2 Cr1 122.71(6) . . ?
C10 P2 C5 97.79(8) . . ?
C5 P2 Cr1 115.19(6) . . ?
C7 P2 Cr1 116.30(6) . . ?
C7 P2 C10 98.82(8) . . ?
C7 P2 C5 102.47(8) . . ?
C9 P1 Cr1 117.89(6) . . ?
C1 P1 Cr1 115.39(6) . . ?
C1 P1 C9 95.69(8) . . ?
C1 P1 C3 101.41(8) . . ?
C3 P1 Cr1 122.76(6) . . ?
C3 P1 C9 99.03(8) . . ?
C26 N6 C27 110.68(13) . . ?
C26 N6 C28 111.01(13) . . ?
C27 N6 C28 111.28(13) . . ?
C10 N5 C11 111.08(13) . . ?
C10 N5 C9 111.53(13) . . ?
C9 N5 C11 112.17(13) . . ?
N4 N3 Cr1 176.54(14) . . ?
N2 N1 Cr1 178.52(14) . . ?
C34 C29 C28 123.63(16) . . ?
C34 C29 C30 114.03(17) . . ?
C30 C29 C28 122.35(16) . . ?
P3 C26 H26A 109.6 . . ?
P3 C26 H26B 109.6 . . ?
N6 C26 P3 110.38(11) . . ?
N6 C26 H26A 109.6 . . ?
N6 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
P3 C21 H21A 108.7 . . ?
P3 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C20 C21 P3 114.29(12) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
P4 C27 H27A 109.6 . . ?
P4 C27 H27B 109.6 . . ?
N6 C27 P4 110.44(11) . . ?
N6 C27 H27A 109.6 . . ?
N6 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C17 C12 C11 124.07(16) . . ?
C17 C12 C13 114.46(16) . . ?
C13 C12 C11 121.45(16) . . ?
P2 C10 H10A 109.4 . . ?
P2 C10 H10B 109.4 . . ?
N5 C10 P2 111.13(11) . . ?
N5 C10 H10A 109.4 . . ?
N5 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N6 C28 C29 111.13(13) . . ?
N6 C28 H28A 109.4 . . ?
N6 C28 H28B 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N5 C11 C12 110.03(14) . . ?
N5 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
P4 C25 H25A 107.7 . . ?
P4 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C24 C25 P4 118.47(13) . . ?
C24 C25 H25A 107.7 . . ?
C24 C25 H25B 107.7 . . ?
P3 C19 H19A 107.8 . . ?
P3 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C18 C19 P3 118.18(12) . . ?
C18 C19 H19A 107.8 . . ?
C18 C19 H19B 107.8 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
N5 C9 P1 110.63(11) . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
P1 C1 H1A 108.2 . . ?
P1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 P1 116.33(12) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
P4 C23 H23A 108.5 . . ?
P4 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C22 C23 P4 115.11(12) . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
P1 C3 H3A 107.9 . . ?
P1 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C4 C3 P1 117.52(12) . . ?
C4 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
F2 C17 C12 117.64(16) . . ?
F2 C17 C16 118.21(16) . . ?
C16 C17 C12 124.15(17) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C5 H5A 108.6 . . ?
P2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 P2 114.81(13) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
F4 C34 C29 117.97(17) . . ?
F4 C34 C33 117.81(18) . . ?
C29 C34 C33 124.22(19) . . ?
F3 C30 C29 117.30(16) . . ?
F3 C30 C31 118.15(18) . . ?
C31 C30 C29 124.53(19) . . ?
P2 C7 H7A 107.6 . . ?
P2 C7 H7B 107.6 . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 P2 118.73(12) . . ?
C8 C7 H7A 107.6 . . ?
C8 C7 H7B 107.6 . . ?
C17 C16 H16 120.9 . . ?
C15 C16 C17 118.20(18) . . ?
C15 C16 H16 120.9 . . ?
F1 C13 C12 117.30(17) . . ?
F1 C13 C14 118.44(17) . . ?
C14 C13 C12 124.26(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.63(18) . . ?
C14 C15 H15 119.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 C15 118.30(18) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C33 H33 120.7 . . ?
C32 C33 C34 118.5(2) . . ?
C32 C33 H33 120.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.1(2) . . ?
C32 C31 H31 121.0 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?

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
Cr1 P4 C27 N6 55.99(12) . . . . ?
Cr1 P4 C25 C24 -170.65(12) . . . . ?
Cr1 P4 C23 C22 93.13(14) . . . . ?
Cr1 P3 C26 N6 -54.70(13) . . . . ?
Cr1 P3 C21 C20 -69.89(14) . . . . ?
Cr1 P3 C19 C18 174.82(12) . . . . ?
Cr1 P2 C10 N5 -49.46(14) . . . . ?
Cr1 P2 C5 C6 -67.64(15) . . . . ?
Cr1 P2 C7 C8 177.83(13) . . . . ?
Cr1 P1 C9 N5 58.93(13) . . . . ?
Cr1 P1 C1 C2 79.22(15) . . . . ?
Cr1 P1 C3 C4 -178.94(13) . . . . ?
F3 C30 C31 C32 -179.59(18) . . . . ?
F2 C17 C16 C15 179.22(16) . . . . ?
F1 C13 C14 C15 178.32(17) . . . . ?
F4 C34 C33 C32 -178.46(18) . . . . ?
C29 C34 C33 C32 1.4(3) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C26 P3 C21 C20 160.20(13) . . . . ?
C26 P3 C19 C18 -52.64(15) . . . . ?
C26 N6 C27 P4 -83.31(14) . . . . ?
C26 N6 C28 C29 70.69(17) . . . . ?
C21 P3 C26 N6 71.15(12) . . . . ?
C21 P3 C19 C18 47.17(16) . . . . ?
C27 P4 C25 C24 -44.02(15) . . . . ?
C27 P4 C23 C22 -39.92(15) . . . . ?
C27 N6 C26 P3 81.97(14) . . . . ?
C27 N6 C28 C29 -165.55(14) . . . . ?
C12 C17 C16 C15 -0.5(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C10 P2 C5 C6 160.51(14) . . . . ?
C10 P2 C7 C8 -48.79(17) . . . . ?
C10 N5 C11 C12 72.57(18) . . . . ?
C10 N5 C9 P1 -84.49(15) . . . . ?
C28 N6 C26 P3 -153.92(11) . . . . ?
C28 N6 C27 P4 152.75(11) . . . . ?
C28 C29 C34 F4 0.3(3) . . . . ?
C28 C29 C34 C33 -179.54(18) . . . . ?
C28 C29 C30 F3 -0.8(2) . . . . ?
C28 C29 C30 C31 177.92(18) . . . . ?
C11 N5 C10 P2 -156.19(12) . . . . ?
C11 N5 C9 P1 150.19(12) . . . . ?
C11 C12 C17 F2 -1.2(3) . . . . ?
C11 C12 C17 C16 178.52(17) . . . . ?
C11 C12 C13 F1 3.1(2) . . . . ?
C11 C12 C13 C14 -178.07(17) . . . . ?
C25 P4 C27 N6 -65.72(12) . . . . ?
C25 P4 C23 C22 -140.73(14) . . . . ?
C19 P3 C26 N6 174.60(11) . . . . ?
C19 P3 C21 C20 59.65(14) . . . . ?
C9 P1 C1 C2 -156.19(15) . . . . ?
C9 P1 C3 C4 49.33(17) . . . . ?
C9 N5 C10 P2 77.88(15) . . . . ?
C9 N5 C11 C12 -161.86(14) . . . . ?
C1 P1 C9 N5 -63.78(13) . . . . ?
C1 P1 C3 C4 -48.41(17) . . . . ?
C23 P4 C27 N6 -168.59(11) . . . . ?
C23 P4 C25 C24 56.38(15) . . . . ?
C3 P1 C9 N5 -166.32(12) . . . . ?
C3 P1 C1 C2 -55.76(16) . . . . ?
C17 C12 C11 N5 -109.20(18) . . . . ?
C17 C12 C13 F1 -178.38(15) . . . . ?
C17 C12 C13 C14 0.4(3) . . . . ?
C17 C16 C15 C14 0.4(3) . . . . ?
C5 P2 C10 N5 77.31(13) . . . . ?
C5 P2 C7 C8 51.28(17) . . . . ?
C34 C29 C28 N6 -106.75(19) . . . . ?
C34 C29 C30 F3 179.25(15) . . . . ?
C34 C29 C30 C31 -2.0(3) . . . . ?
C34 C33 C32 C31 -1.8(3) . . . . ?
C30 C29 C28 N6 73.3(2) . . . . ?
C30 C29 C34 F4 -179.68(16) . . . . ?
C30 C29 C34 C33 0.4(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C7 P2 C10 N5 -178.70(12) . . . . ?
C7 P2 C5 C6 59.63(15) . . . . ?
C16 C15 C14 C13 0.0(3) . . . . ?
C13 C12 C11 N5 69.2(2) . . . . ?
C13 C12 C17 F2 -179.63(15) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 
'mounted in NVH imersion oil on a nylon fiber'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_pnl190
_database_code_depnum_ccdc_archive 'CCDC 1445491'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 F4 N6 P4 W'
_chemical_formula_sum            'C34 H58 F4 N6 P4 W'
_chemical_formula_weight         934.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.2469(2)
_cell_length_b                   18.3292(3)
_cell_length_c                   21.5498(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.4260(10)
_cell_angle_gamma                90
_cell_volume                     4029.29(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.838
_cell_measurement_theta_min      2.291
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.077
_exptl_absorpt_correction_T_max  0.7339
_exptl_absorpt_correction_T_min  0.5215
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0622 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.7106. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Ether'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            206157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         1.461
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                35076
_reflns_number_total             39026
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         5.077
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         39026
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.518(3) 0.482(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C111(H11A,H11B), C113(H11F,H11G), C115(H11K,H11L), C116(H11M,H11N), C118(H11R,
 H11S), C120(H12A,H12B), C121(H12C,H12D), C128(H12E,H12F), C130(H13A,H13B),
 C132(H13F,H13G), C133(H13H,H13I), C135(H13M,H13N), C137(H13R,H13S), C138(H13T,
 H13U), C211(H21A,H21B), C213(H21F,H21G), C215(H21K,H21L), C216(H21M,H21N),
 C218(H21R,H21S), C220(H22A,H22B), C221(H22C,H22D), C228(H22E,H22F), C230(H23A,
 H23B), C232(H23F,H23G), C233(H23H,H23I), C235(H23M,H23N), C237(H23R,H23S),
 C238(H23T,H23U)
3.b Aromatic/amide H refined with riding coordinates:
 C124(H124), C125(H125), C126(H126), C141(H141), C142(H142), C143(H143),
 C224(H224), C225(H225), C226(H226), C241(H241), C242(H242), C243(H243)
3.c Idealised Me refined as rotating group:
 C112(H11C,H11D,H11E), C114(H11H,H11I,H11J), C117(H11O,H11P,H11Q), C119(H11T,
 H11U,H11V), C129(H12G,H12H,H12I), C131(H13C,H13D,H13E), C134(H13J,H13K,H13L),
 C136(H13O,H13P,H13Q), C212(H21C,H21D,H21E), C214(H21H,H21I,H21J), C217(H21O,
 H21P,H21Q), C219(H21T,H21U,H21V), C229(H22G,H22H,H22I), C231(H23C,H23D,H23E),
 C234(H23J,H23K,H23L), C236(H23O,H23P,H23Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.23314(2) 0.89715(2) 0.73456(2) 0.01140(3) Uani 1 1 d . . . . .
P11 P 0.33640(16) 0.90163(5) 0.84094(7) 0.0127(3) Uani 1 1 d . . . . .
P12 P 0.06746(9) 0.82111(5) 0.77743(4) 0.01374(16) Uani 1 1 d . . . . .
P13 P 0.13325(14) 0.90974(6) 0.62736(6) 0.0128(2) Uani 1 1 d . . . . .
P14 P 0.35119(9) 0.79049(5) 0.69757(4) 0.01329(15) Uani 1 1 d . . . . .
F11 F -0.0290(2) 0.88537(13) 0.98467(12) 0.0278(5) Uani 1 1 d . . . . .
F12 F 0.3757(3) 0.77739(13) 1.05044(13) 0.0305(6) Uani 1 1 d . . . . .
F13 F 0.5180(2) 0.85440(12) 0.52564(12) 0.0269(5) Uani 1 1 d . . . . .
F14 F 0.1158(3) 0.81512(14) 0.40612(12) 0.0333(6) Uani 1 1 d . . . . .
N11 N 0.1321(3) 0.98733(17) 0.75186(16) 0.0185(6) Uani 1 1 d . . . . .
N12 N 0.0759(4) 1.03878(18) 0.75958(18) 0.0290(8) Uani 1 1 d . . . . .
N13 N 0.3825(3) 0.95791(15) 0.71180(14) 0.0173(5) Uani 1 1 d . . . . .
N14 N 0.4699(3) 0.99161(16) 0.70035(15) 0.0241(6) Uani 1 1 d . . . . .
N15 N 0.1727(3) 0.81234(17) 0.89986(15) 0.0161(6) Uani 1 1 d . . . . .
N216 N 0.2634(3) 0.80067(16) 0.57269(15) 0.0145(6) Uani 1 1 d . . . . .
C111 C 0.2851(4) 0.9794(2) 0.8877(2) 0.0200(8) Uani 1 1 d . . . . .
H11A H 0.1882 0.9812 0.8844 0.024 Uiso 1 1 calc R . . . .
H11B H 0.3159 0.9707 0.9320 0.024 Uiso 1 1 calc R . . . .
C112 C 0.3364(5) 1.0534(2) 0.8684(2) 0.0305(9) Uani 1 1 d . . . . .
H11C H 0.3220 1.0584 0.8230 0.046 Uiso 1 1 calc GR . . . .
H11D H 0.4303 1.0568 0.8816 0.046 Uiso 1 1 calc GR . . . .
H11E H 0.2896 1.0923 0.8883 0.046 Uiso 1 1 calc GR . . . .
C113 C 0.5171(4) 0.9092(2) 0.8515(2) 0.0189(8) Uani 1 1 d . . . . .
H11F H 0.5537 0.8668 0.8306 0.023 Uiso 1 1 calc R . . . .
H11G H 0.5420 0.9534 0.8289 0.023 Uiso 1 1 calc R . . . .
C114 C 0.5854(5) 0.9133(3) 0.9177(2) 0.0274(9) Uani 1 1 d . . . . .
H11H H 0.6784 0.9246 0.9159 0.041 Uiso 1 1 calc GR . . . .
H11I H 0.5769 0.8663 0.9386 0.041 Uiso 1 1 calc GR . . . .
H11J H 0.5446 0.9516 0.9411 0.041 Uiso 1 1 calc GR . . . .
C115 C 0.3121(4) 0.8286(2) 0.89772(19) 0.0177(8) Uani 1 1 d . . . . .
H11K H 0.3584 0.7840 0.8860 0.021 Uiso 1 1 calc R . . . .
H11L H 0.3504 0.8439 0.9396 0.021 Uiso 1 1 calc R . . . .
C116 C -0.0194(3) 0.74878(19) 0.73034(16) 0.0190(6) Uani 1 1 d . . . . .
H11M H -0.0625 0.7717 0.6922 0.023 Uiso 1 1 calc R . . . .
H11N H 0.0472 0.7145 0.7170 0.023 Uiso 1 1 calc R . . . .
C117 C -0.1226(4) 0.7041(2) 0.76025(18) 0.0243(7) Uani 1 1 d . . . . .
H11O H -0.1705 0.6735 0.7285 0.036 Uiso 1 1 calc GR . . . .
H11P H -0.1840 0.7371 0.7784 0.036 Uiso 1 1 calc GR . . . .
H11Q H -0.0795 0.6730 0.7931 0.036 Uiso 1 1 calc GR . . . .
C118 C -0.0693(4) 0.8686(2) 0.81128(17) 0.0193(7) Uani 1 1 d . . . . .
H11R H -0.1173 0.8325 0.8347 0.023 Uiso 1 1 calc R . . . .
H11S H -0.0318 0.9054 0.8415 0.023 Uiso 1 1 calc R . . . .
C119 C -0.1665(4) 0.9062(2) 0.76428(18) 0.0234(7) Uani 1 1 d . . . . .
H11T H -0.2068 0.8701 0.7349 0.035 Uiso 1 1 calc GR . . . .
H11U H -0.1207 0.9430 0.7414 0.035 Uiso 1 1 calc GR . . . .
H11V H -0.2347 0.9299 0.7861 0.035 Uiso 1 1 calc GR . . . .
C120 C 0.1218(4) 0.76624(19) 0.84792(16) 0.0188(7) Uani 1 1 d . . . . .
H12A H 0.0468 0.7375 0.8604 0.023 Uiso 1 1 calc R . . . .
H12B H 0.1908 0.7316 0.8377 0.023 Uiso 1 1 calc R . . . .
C121 C 0.1522(4) 0.7775(2) 0.95983(18) 0.0189(7) Uani 1 1 d . . . . .
H12C H 0.2135 0.7358 0.9667 0.023 Uiso 1 1 calc R . . . .
H12D H 0.0618 0.7579 0.9576 0.023 Uiso 1 1 calc R . . . .
C122 C 0.1727(4) 0.8287(2) 1.01447(17) 0.0180(7) Uani 1 1 d . . . . .
C123 C 0.0786(4) 0.8810(2) 1.02551(18) 0.0215(7) Uani 1 1 d . . . . .
C124 C 0.0885(5) 0.9261(2) 1.0771(2) 0.0276(10) Uani 1 1 d . . . . .
H124 H 0.0207 0.9598 1.0835 0.033 Uiso 1 1 calc R . . . .
C125 C 0.1990(4) 0.9213(2) 1.11920(19) 0.0290(9) Uani 1 1 d . . . . .
H125 H 0.2075 0.9522 1.1547 0.035 Uiso 1 1 calc R . . . .
C126 C 0.2964(4) 0.8719(2) 1.10989(17) 0.0263(8) Uani 1 1 d . . . . .
H126 H 0.3730 0.8690 1.1383 0.032 Uiso 1 1 calc R . . . .
C127 C 0.2807(4) 0.8267(2) 1.05825(18) 0.0201(7) Uani 1 1 d . . . . .
C128 C -0.0417(4) 0.9352(2) 0.6151(2) 0.0211(8) Uani 1 1 d . . . . .
H12E H -0.0933 0.8958 0.6326 0.025 Uiso 1 1 calc R . . . .
H12F H -0.0545 0.9797 0.6398 0.025 Uiso 1 1 calc R . . . .
C129 C -0.1002(5) 0.9494(3) 0.5481(2) 0.0340(11) Uani 1 1 d . . . . .
H12G H -0.0986 0.9042 0.5238 0.051 Uiso 1 1 calc GR . . . .
H12H H -0.0486 0.9869 0.5291 0.051 Uiso 1 1 calc GR . . . .
H12I H -0.1910 0.9662 0.5484 0.051 Uiso 1 1 calc GR . . . .
C130 C 0.2115(4) 0.9788(2) 0.58040(19) 0.0195(8) Uani 1 1 d . . . . .
H13A H 0.3058 0.9670 0.5806 0.023 Uiso 1 1 calc R . . . .
H13B H 0.1720 0.9758 0.5367 0.023 Uiso 1 1 calc R . . . .
C131 C 0.1980(5) 1.05716(19) 0.6036(2) 0.0284(9) Uani 1 1 d . . . . .
H13C H 0.2478 1.0901 0.5788 0.043 Uiso 1 1 calc GR . . . .
H13D H 0.2322 1.0602 0.6475 0.043 Uiso 1 1 calc GR . . . .
H13E H 0.1054 1.0713 0.5991 0.043 Uiso 1 1 calc GR . . . .
C132 C 0.1336(4) 0.8338(2) 0.5716(2) 0.0171(8) Uani 1 1 d . . . . .
H13F H 0.0695 0.7964 0.5821 0.020 Uiso 1 1 calc R . . . .
H13G H 0.1064 0.8519 0.5291 0.020 Uiso 1 1 calc R . . . .
C133 C 0.3775(4) 0.70257(19) 0.73985(17) 0.0201(7) Uani 1 1 d . . . . .
H13H H 0.2954 0.6890 0.7577 0.024 Uiso 1 1 calc R . . . .
H13I H 0.3960 0.6643 0.7095 0.024 Uiso 1 1 calc R . . . .
C134 C 0.4884(4) 0.7034(2) 0.79194(17) 0.0259(8) Uani 1 1 d . . . . .
H13J H 0.5727 0.7031 0.7740 0.039 Uiso 1 1 calc GR . . . .
H13K H 0.4821 0.6602 0.8182 0.039 Uiso 1 1 calc GR . . . .
H13L H 0.4819 0.7475 0.8172 0.039 Uiso 1 1 calc GR . . . .
C135 C 0.5178(3) 0.81303(18) 0.67848(16) 0.0180(6) Uani 1 1 d . . . . .
H13M H 0.5112 0.8567 0.6513 0.022 Uiso 1 1 calc R . . . .
H13N H 0.5695 0.8273 0.7177 0.022 Uiso 1 1 calc R . . . .
C136 C 0.5962(4) 0.7558(2) 0.64691(18) 0.0236(7) Uani 1 1 d . . . . .
H13O H 0.5579 0.7486 0.6039 0.035 Uiso 1 1 calc GR . . . .
H13P H 0.5942 0.7096 0.6698 0.035 Uiso 1 1 calc GR . . . .
H13Q H 0.6872 0.7722 0.6467 0.035 Uiso 1 1 calc GR . . . .
C137 C 0.2850(4) 0.74718(17) 0.62349(16) 0.0165(6) Uani 1 1 d . . . . .
H13R H 0.3471 0.7094 0.6117 0.020 Uiso 1 1 calc R . . . .
H13S H 0.2010 0.7228 0.6297 0.020 Uiso 1 1 calc R . . . .
C138 C 0.2881(4) 0.7704(2) 0.51156(18) 0.0194(8) Uani 1 1 d . . . . .
H13T H 0.2108 0.7421 0.4942 0.023 Uiso 1 1 calc R . . . .
H13U H 0.3642 0.7369 0.5166 0.023 Uiso 1 1 calc R . . . .
C139 C 0.3151(4) 0.8309(2) 0.46756(18) 0.0176(7) Uani 1 1 d . . . . .
C140 C 0.4297(4) 0.8724(2) 0.47713(17) 0.0200(7) Uani 1 1 d . . . . .
C141 C 0.4585(4) 0.9305(2) 0.4404(2) 0.0286(8) Uani 1 1 d . . . . .
H141 H 0.5377 0.9572 0.4487 0.034 Uiso 1 1 calc R . . . .
C142 C 0.3686(5) 0.9489(2) 0.3909(2) 0.0312(11) Uani 1 1 d . . . . .
H142 H 0.3870 0.9886 0.3647 0.037 Uiso 1 1 calc R . . . .
C143 C 0.2520(5) 0.9106(2) 0.37878(19) 0.0289(9) Uani 1 1 d . . . . .
H143 H 0.1900 0.9236 0.3450 0.035 Uiso 1 1 calc R . . . .
C144 C 0.2295(4) 0.8525(2) 0.4179(2) 0.0228(8) Uani 1 1 d . . . . .
W2 W 0.24696(2) 0.40381(2) 0.74835(2) 0.01078(3) Uani 1 1 d . . . . .
P21 P 0.35303(14) 0.41060(6) 0.85393(6) 0.0116(2) Uani 1 1 d . . . . .
P22 P 0.08976(9) 0.32296(5) 0.79273(4) 0.01345(15) Uani 1 1 d . . . . .
P23 P 0.14656(15) 0.40310(5) 0.64094(7) 0.0115(3) Uani 1 1 d . . . . .
P24 P 0.39058(9) 0.30650(5) 0.71572(4) 0.01344(17) Uani 1 1 d . . . . .
F21 F -0.0183(2) 0.38617(14) 0.98989(12) 0.0286(5) Uani 1 1 d . . . . .
F22 F 0.4018(3) 0.30716(13) 1.06712(13) 0.0298(6) Uani 1 1 d . . . . .
F23 F 0.5375(2) 0.35771(13) 0.53565(11) 0.0257(5) Uani 1 1 d . . . . .
F24 F 0.1342(3) 0.29116(14) 0.43026(12) 0.0308(6) Uani 1 1 d . . . . .
N21 N 0.1354(3) 0.49022(16) 0.76438(14) 0.0171(5) Uani 1 1 d . . . . .
N22 N 0.0762(3) 0.54152(18) 0.77133(17) 0.0288(7) Uani 1 1 d . . . . .
N23 N 0.3803(3) 0.47639(16) 0.72516(15) 0.0155(6) Uani 1 1 d . . . . .
N24 N 0.4553(3) 0.51885(17) 0.71467(16) 0.0231(6) Uani 1 1 d . . . . .
N25 N 0.2013(3) 0.31680(16) 0.91386(15) 0.0158(6) Uani 1 1 d . . . . .
N26 N 0.2939(3) 0.29625(15) 0.59374(14) 0.0140(6) Uani 1 1 d . . . . .
C211 C 0.2958(4) 0.4853(2) 0.90254(19) 0.0188(8) Uani 1 1 d . . . . .
H21A H 0.1989 0.4837 0.9004 0.023 Uiso 1 1 calc R . . . .
H21B H 0.3301 0.4769 0.9465 0.023 Uiso 1 1 calc R . . . .
C212 C 0.3377(4) 0.5611(2) 0.8830(2) 0.0253(8) Uani 1 1 d . . . . .
H21C H 0.3196 0.5664 0.8378 0.038 Uiso 1 1 calc GR . . . .
H21D H 0.4318 0.5674 0.8947 0.038 Uiso 1 1 calc GR . . . .
H21E H 0.2888 0.5981 0.9040 0.038 Uiso 1 1 calc GR . . . .
C213 C 0.5332(4) 0.4225(2) 0.86242(19) 0.0190(7) Uani 1 1 d . . . . .
H21F H 0.5720 0.3805 0.8419 0.023 Uiso 1 1 calc R . . . .
H21G H 0.5537 0.4667 0.8388 0.023 Uiso 1 1 calc R . . . .
C214 C 0.6030(4) 0.4293(3) 0.9278(2) 0.0256(8) Uani 1 1 d . . . . .
H21H H 0.6967 0.4380 0.9250 0.038 Uiso 1 1 calc GR . . . .
H21I H 0.5916 0.3841 0.9510 0.038 Uiso 1 1 calc GR . . . .
H21J H 0.5657 0.4702 0.9495 0.038 Uiso 1 1 calc GR . . . .
C215 C 0.3397(4) 0.3349(2) 0.90974(19) 0.0155(7) Uani 1 1 d . . . . .
H21K H 0.3867 0.2916 0.8958 0.019 Uiso 1 1 calc R . . . .
H21L H 0.3809 0.3494 0.9513 0.019 Uiso 1 1 calc R . . . .
C216 C 0.0061(4) 0.24829(19) 0.74658(16) 0.0187(6) Uani 1 1 d . . . . .
H21M H -0.0401 0.2702 0.7086 0.022 Uiso 1 1 calc R . . . .
H21N H 0.0745 0.2155 0.7328 0.022 Uiso 1 1 calc R . . . .
C217 C -0.0926(4) 0.2012(2) 0.77746(17) 0.0216(7) Uani 1 1 d . . . . .
H21O H -0.1386 0.1692 0.7462 0.032 Uiso 1 1 calc GR . . . .
H21P H -0.1562 0.2327 0.7957 0.032 Uiso 1 1 calc GR . . . .
H21Q H -0.0462 0.1715 0.8103 0.032 Uiso 1 1 calc GR . . . .
C218 C -0.0479(3) 0.3692(2) 0.82701(16) 0.0186(6) Uani 1 1 d . . . . .
H21R H -0.0923 0.3332 0.8520 0.022 Uiso 1 1 calc R . . . .
H21S H -0.0113 0.4077 0.8558 0.022 Uiso 1 1 calc R . . . .
C219 C -0.1498(4) 0.4035(2) 0.77966(18) 0.0229(7) Uani 1 1 d . . . . .
H21T H -0.1900 0.3655 0.7522 0.034 Uiso 1 1 calc GR . . . .
H21U H -0.1073 0.4397 0.7548 0.034 Uiso 1 1 calc GR . . . .
H21V H -0.2176 0.4274 0.8016 0.034 Uiso 1 1 calc GR . . . .
C220 C 0.1478(4) 0.26921(18) 0.86312(16) 0.0183(6) Uani 1 1 d . . . . .
H22A H 0.0738 0.2407 0.8770 0.022 Uiso 1 1 calc R . . . .
H22B H 0.2162 0.2345 0.8525 0.022 Uiso 1 1 calc R . . . .
C221 C 0.1831(4) 0.28559(19) 0.97570(19) 0.0193(7) Uani 1 1 d . . . . .
H22C H 0.2511 0.2481 0.9865 0.023 Uiso 1 1 calc R . . . .
H22D H 0.0963 0.2616 0.9743 0.023 Uiso 1 1 calc R . . . .
C222 C 0.1922(4) 0.34434(18) 1.02522(18) 0.0176(7) Uani 1 1 d . . . . .
C223 C 0.0888(4) 0.3922(2) 1.03123(18) 0.0212(7) Uani 1 1 d . . . . .
C224 C 0.0882(5) 0.4438(2) 1.0781(2) 0.0261(9) Uani 1 1 d . . . . .
H224 H 0.0148 0.4749 1.0807 0.031 Uiso 1 1 calc R . . . .
C225 C 0.1967(4) 0.4490(2) 1.12097(19) 0.0269(8) Uani 1 1 d . . . . .
H225 H 0.1980 0.4841 1.1534 0.032 Uiso 1 1 calc R . . . .
C226 C 0.3039(4) 0.40353(19) 1.11734(18) 0.0229(7) Uani 1 1 d . . . . .
H226 H 0.3791 0.4073 1.1465 0.028 Uiso 1 1 calc R . . . .
C227 C 0.2979(4) 0.35244(19) 1.06983(19) 0.0201(7) Uani 1 1 d . . . . .
C228 C -0.0310(4) 0.4206(2) 0.6264(2) 0.0182(7) Uani 1 1 d . . . . .
H22E H -0.0775 0.3822 0.6479 0.022 Uiso 1 1 calc R . . . .
H22F H -0.0498 0.4677 0.6463 0.022 Uiso 1 1 calc R . . . .
C229 C -0.0904(4) 0.4236(2) 0.5585(2) 0.0234(8) Uani 1 1 d . . . . .
H22G H -0.0732 0.3775 0.5377 0.035 Uiso 1 1 calc GR . . . .
H22H H -0.0508 0.4639 0.5370 0.035 Uiso 1 1 calc GR . . . .
H22I H -0.1853 0.4313 0.5574 0.035 Uiso 1 1 calc GR . . . .
C230 C 0.2168(4) 0.4693(2) 0.58864(19) 0.0179(7) Uani 1 1 d . . . . .
H23A H 0.3129 0.4621 0.5911 0.021 Uiso 1 1 calc R . . . .
H23B H 0.1811 0.4591 0.5452 0.021 Uiso 1 1 calc R . . . .
C231 C 0.1890(4) 0.54933(19) 0.60366(19) 0.0239(8) Uani 1 1 d . . . . .
H23C H 0.2373 0.5812 0.5773 0.036 Uiso 1 1 calc GR . . . .
H23D H 0.2171 0.5590 0.6476 0.036 Uiso 1 1 calc GR . . . .
H23E H 0.0948 0.5589 0.5956 0.036 Uiso 1 1 calc GR . . . .
C232 C 0.1576(4) 0.3208(2) 0.59189(19) 0.0141(7) Uani 1 1 d . . . . .
H23F H 0.1029 0.2814 0.6073 0.017 Uiso 1 1 calc R . . . .
H23G H 0.1240 0.3321 0.5484 0.017 Uiso 1 1 calc R . . . .
C233 C 0.4523(4) 0.2345(2) 0.77125(17) 0.0242(8) Uani 1 1 d . . . . .
H23H H 0.5283 0.2550 0.7973 0.029 Uiso 1 1 calc R . . . .
H23I H 0.3830 0.2250 0.7993 0.029 Uiso 1 1 calc R . . . .
C234 C 0.4945(5) 0.1609(2) 0.74688(19) 0.0298(9) Uani 1 1 d . . . . .
H23J H 0.5668 0.1680 0.7208 0.045 Uiso 1 1 calc GR . . . .
H23K H 0.4203 0.1382 0.7221 0.045 Uiso 1 1 calc GR . . . .
H23L H 0.5234 0.1291 0.7821 0.045 Uiso 1 1 calc GR . . . .
C235 C 0.5397(3) 0.34433(19) 0.68628(18) 0.0186(7) Uani 1 1 d . . . . .
H23M H 0.5115 0.3782 0.6518 0.022 Uiso 1 1 calc R . . . .
H23N H 0.5852 0.3740 0.7201 0.022 Uiso 1 1 calc R . . . .
C236 C 0.6411(3) 0.2921(2) 0.66259(17) 0.0223(7) Uani 1 1 d . . . . .
H23O H 0.5975 0.2594 0.6312 0.033 Uiso 1 1 calc GR . . . .
H23P H 0.6818 0.2633 0.6975 0.033 Uiso 1 1 calc GR . . . .
H23Q H 0.7086 0.3204 0.6440 0.033 Uiso 1 1 calc GR . . . .
C237 C 0.3302(3) 0.24983(17) 0.64782(16) 0.0149(6) Uani 1 1 d . . . . .
H23R H 0.3995 0.2152 0.6380 0.018 Uiso 1 1 calc R . . . .
H23S H 0.2531 0.2212 0.6580 0.018 Uiso 1 1 calc R . . . .
C238 C 0.3229(4) 0.26350(19) 0.53418(17) 0.0170(7) Uani 1 1 d . . . . .
H23T H 0.2522 0.2289 0.5198 0.020 Uiso 1 1 calc R . . . .
H23U H 0.4061 0.2359 0.5404 0.020 Uiso 1 1 calc R . . . .
C239 C 0.3340(4) 0.32111(18) 0.48556(16) 0.0162(7) Uani 1 1 d . . . . .
C240 C 0.4438(4) 0.3677(2) 0.48866(17) 0.0197(7) Uani 1 1 d . . . . .
C241 C 0.4599(4) 0.4216(2) 0.44571(19) 0.0256(8) Uani 1 1 d . . . . .
H241 H 0.5357 0.4517 0.4497 0.031 Uiso 1 1 calc R . . . .
C242 C 0.3645(5) 0.4314(2) 0.3968(2) 0.0276(10) Uani 1 1 d . . . . .
H242 H 0.3747 0.4684 0.3667 0.033 Uiso 1 1 calc R . . . .
C243 C 0.2544(4) 0.3877(2) 0.39127(18) 0.0254(8) Uani 1 1 d . . . . .
H243 H 0.1883 0.3942 0.3578 0.031 Uiso 1 1 calc R . . . .
C244 C 0.2421(4) 0.3337(2) 0.43576(18) 0.0207(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 P11 2.4337(17) . ?
W1 P12 2.4445(9) . ?
W1 P13 2.4476(14) . ?
W1 P14 2.4705(8) . ?
W1 N11 2.004(3) . ?
W1 N13 1.991(3) . ?
P11 C111 1.851(4) . ?
P11 C113 1.850(5) . ?
P11 C115 1.846(4) . ?
P12 C116 1.846(3) . ?
P12 C118 1.856(4) . ?
P12 C120 1.862(4) . ?
P13 C128 1.847(4) . ?
P13 C130 1.851(4) . ?
P13 C132 1.840(4) . ?
P14 C133 1.858(4) . ?
P14 C135 1.840(3) . ?
P14 C137 1.853(3) . ?
F11 C123 1.346(5) . ?
F12 C127 1.350(4) . ?
F13 C140 1.357(5) . ?
F14 C144 1.355(5) . ?
N11 N12 1.125(4) . ?
N13 N14 1.134(4) . ?
N15 C115 1.465(5) . ?
N15 C120 1.459(5) . ?
N15 C121 1.474(5) . ?
N216 C132 1.460(5) . ?
N216 C137 1.471(4) . ?
N216 C138 1.473(5) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.525(6) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 C114 1.531(7) . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C116 C117 1.528(5) . ?
C117 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C118 H11R 0.9900 . ?
C118 H11S 0.9900 . ?
C118 C119 1.518(5) . ?
C119 H11T 0.9800 . ?
C119 H11U 0.9800 . ?
C119 H11V 0.9800 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.505(5) . ?
C122 C123 1.396(5) . ?
C122 C127 1.385(5) . ?
C123 C124 1.380(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.386(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.376(6) . ?
C126 H126 0.9500 . ?
C126 C127 1.385(5) . ?
C128 H12E 0.9900 . ?
C128 H12F 0.9900 . ?
C128 C129 1.534(6) . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.530(5) . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C133 C134 1.520(5) . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C135 C136 1.521(5) . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C137 H13R 0.9900 . ?
C137 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C138 H13U 0.9900 . ?
C138 C139 1.503(5) . ?
C139 C140 1.398(6) . ?
C139 C144 1.377(6) . ?
C140 C141 1.376(5) . ?
C141 H141 0.9500 . ?
C141 C142 1.383(7) . ?
C142 H142 0.9500 . ?
C142 C143 1.389(7) . ?
C143 H143 0.9500 . ?
C143 C144 1.390(6) . ?
W2 P21 2.4302(14) . ?
W2 P22 2.4489(9) . ?
W2 P23 2.4425(16) . ?
W2 P24 2.4571(9) . ?
W2 N21 2.002(3) . ?
W2 N23 2.004(3) . ?
P21 C211 1.853(4) . ?
P21 C213 1.851(4) . ?
P21 C215 1.849(4) . ?
P22 C216 1.854(3) . ?
P22 C218 1.857(3) . ?
P22 C220 1.859(4) . ?
P23 C228 1.845(5) . ?
P23 C230 1.848(4) . ?
P23 C232 1.852(4) . ?
P24 C233 1.852(4) . ?
P24 C235 1.845(4) . ?
P24 C237 1.852(3) . ?
F21 C223 1.351(5) . ?
F22 C227 1.356(4) . ?
F23 C240 1.341(4) . ?
F24 C244 1.350(5) . ?
N21 N22 1.137(4) . ?
N23 N24 1.131(4) . ?
N25 C215 1.468(5) . ?
N25 C220 1.464(5) . ?
N25 C221 1.478(5) . ?
N26 C232 1.464(5) . ?
N26 C237 1.462(4) . ?
N26 C238 1.472(5) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C211 C212 1.525(5) . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 C214 1.524(6) . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C216 C217 1.529(5) . ?
C217 H21O 0.9800 . ?
C217 H21P 0.9800 . ?
C217 H21Q 0.9800 . ?
C218 H21R 0.9900 . ?
C218 H21S 0.9900 . ?
C218 C219 1.526(5) . ?
C219 H21T 0.9800 . ?
C219 H21U 0.9800 . ?
C219 H21V 0.9800 . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C221 H22C 0.9900 . ?
C221 H22D 0.9900 . ?
C221 C222 1.513(5) . ?
C222 C223 1.391(5) . ?
C222 C227 1.386(6) . ?
C223 C224 1.384(6) . ?
C224 H224 0.9500 . ?
C224 C225 1.380(6) . ?
C225 H225 0.9500 . ?
C225 C226 1.386(6) . ?
C226 H226 0.9500 . ?
C226 C227 1.385(5) . ?
C228 H22E 0.9900 . ?
C228 H22F 0.9900 . ?
C228 C229 1.531(6) . ?
C229 H22G 0.9800 . ?
C229 H22H 0.9800 . ?
C229 H22I 0.9800 . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C230 C231 1.534(5) . ?
C231 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C232 H23F 0.9900 . ?
C232 H23G 0.9900 . ?
C233 H23H 0.9900 . ?
C233 H23I 0.9900 . ?
C233 C234 1.525(5) . ?
C234 H23J 0.9800 . ?
C234 H23K 0.9800 . ?
C234 H23L 0.9800 . ?
C235 H23M 0.9900 . ?
C235 H23N 0.9900 . ?
C235 C236 1.535(5) . ?
C236 H23O 0.9800 . ?
C236 H23P 0.9800 . ?
C236 H23Q 0.9800 . ?
C237 H23R 0.9900 . ?
C237 H23S 0.9900 . ?
C238 H23T 0.9900 . ?
C238 H23U 0.9900 . ?
C238 C239 1.500(5) . ?
C239 C240 1.409(5) . ?
C239 C244 1.379(5) . ?
C240 C241 1.374(5) . ?
C241 H241 0.9500 . ?
C241 C242 1.381(6) . ?
C242 H242 0.9500 . ?
C242 C243 1.380(6) . ?
C243 H243 0.9500 . ?
C243 C244 1.391(5) . ?

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
P11 W1 P12 85.34(4) . . ?
P11 W1 P13 172.60(3) . . ?
P11 W1 P14 98.52(4) . . ?
P12 W1 P13 99.62(4) . . ?
P12 W1 P14 92.83(3) . . ?
P13 W1 P14 86.78(3) . . ?
N11 W1 P11 89.04(10) . . ?
N11 W1 P12 90.59(10) . . ?
N11 W1 P13 85.44(10) . . ?
N11 W1 P14 171.93(10) . . ?
N13 W1 P11 86.41(9) . . ?
N13 W1 P12 171.67(9) . . ?
N13 W1 P13 88.70(9) . . ?
N13 W1 P14 87.25(9) . . ?
N13 W1 N11 90.42(13) . . ?
C111 P11 W1 114.74(16) . . ?
C113 P11 W1 117.36(16) . . ?
C113 P11 C111 102.0(2) . . ?
C115 P11 W1 121.74(15) . . ?
C115 P11 C111 97.7(2) . . ?
C115 P11 C113 99.7(2) . . ?
C116 P12 W1 121.17(11) . . ?
C116 P12 C118 102.12(17) . . ?
C116 P12 C120 98.74(16) . . ?
C118 P12 W1 117.29(13) . . ?
C118 P12 C120 96.37(17) . . ?
C120 P12 W1 116.84(12) . . ?
C128 P13 W1 118.18(14) . . ?
C128 P13 C130 102.4(2) . . ?
C130 P13 W1 114.61(16) . . ?
C132 P13 W1 121.25(15) . . ?
C132 P13 C128 99.2(2) . . ?
C132 P13 C130 97.6(2) . . ?
C133 P14 W1 125.51(12) . . ?
C135 P14 W1 112.78(11) . . ?
C135 P14 C133 102.09(16) . . ?
C135 P14 C137 100.10(16) . . ?
C137 P14 W1 117.80(11) . . ?
C137 P14 C133 94.31(15) . . ?
N12 N11 W1 177.6(3) . . ?
N14 N13 W1 177.9(3) . . ?
C115 N15 C121 109.6(3) . . ?
C120 N15 C115 111.9(3) . . ?
C120 N15 C121 110.6(3) . . ?
C132 N216 C137 111.2(3) . . ?
C132 N216 C138 112.0(3) . . ?
C137 N216 C138 112.8(3) . . ?
P11 C111 H11A 108.7 . . ?
P11 C111 H11B 108.7 . . ?
H11A C111 H11B 107.6 . . ?
C112 C111 P11 114.4(3) . . ?
C112 C111 H11A 108.7 . . ?
C112 C111 H11B 108.7 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11D 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
P11 C113 H11F 107.6 . . ?
P11 C113 H11G 107.6 . . ?
H11F C113 H11G 107.0 . . ?
C114 C113 P11 118.9(3) . . ?
C114 C113 H11F 107.6 . . ?
C114 C113 H11G 107.6 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11I 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
P11 C115 H11K 109.4 . . ?
P11 C115 H11L 109.4 . . ?
N15 C115 P11 111.2(3) . . ?
N15 C115 H11K 109.4 . . ?
N15 C115 H11L 109.4 . . ?
H11K C115 H11L 108.0 . . ?
P12 C116 H11M 107.8 . . ?
P12 C116 H11N 107.8 . . ?
H11M C116 H11N 107.1 . . ?
C117 C116 P12 118.0(2) . . ?
C117 C116 H11M 107.8 . . ?
C117 C116 H11N 107.8 . . ?
C116 C117 H11O 109.5 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
H11O C117 H11P 109.5 . . ?
H11O C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
P12 C118 H11R 108.5 . . ?
P12 C118 H11S 108.5 . . ?
H11R C118 H11S 107.5 . . ?
C119 C118 P12 115.0(3) . . ?
C119 C118 H11R 108.5 . . ?
C119 C118 H11S 108.5 . . ?
C118 C119 H11T 109.5 . . ?
C118 C119 H11U 109.5 . . ?
C118 C119 H11V 109.5 . . ?
H11T C119 H11U 109.5 . . ?
H11T C119 H11V 109.5 . . ?
H11U C119 H11V 109.5 . . ?
P12 C120 H12A 109.3 . . ?
P12 C120 H12B 109.3 . . ?
N15 C120 P12 111.8(2) . . ?
N15 C120 H12A 109.3 . . ?
N15 C120 H12B 109.3 . . ?
H12A C120 H12B 107.9 . . ?
N15 C121 H12C 108.9 . . ?
N15 C121 H12D 108.9 . . ?
N15 C121 C122 113.2(3) . . ?
H12C C121 H12D 107.7 . . ?
C122 C121 H12C 108.9 . . ?
C122 C121 H12D 108.9 . . ?
C123 C122 C121 120.9(4) . . ?
C127 C122 C121 124.0(4) . . ?
C127 C122 C123 115.0(4) . . ?
F11 C123 C122 117.7(4) . . ?
F11 C123 C124 118.9(4) . . ?
C124 C123 C122 123.3(4) . . ?
C123 C124 H124 120.6 . . ?
C123 C124 C125 118.9(4) . . ?
C125 C124 H124 120.6 . . ?
C124 C125 H125 119.8 . . ?
C126 C125 C124 120.4(4) . . ?
C126 C125 H125 119.8 . . ?
C125 C126 H126 120.7 . . ?
C125 C126 C127 118.7(4) . . ?
C127 C126 H126 120.7 . . ?
F12 C127 C122 118.2(3) . . ?
F12 C127 C126 118.0(4) . . ?
C122 C127 C126 123.8(4) . . ?
P13 C128 H12E 107.9 . . ?
P13 C128 H12F 107.9 . . ?
H12E C128 H12F 107.2 . . ?
C129 C128 P13 117.7(3) . . ?
C129 C128 H12E 107.9 . . ?
C129 C128 H12F 107.9 . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
C128 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
P13 C130 H13A 108.8 . . ?
P13 C130 H13B 108.8 . . ?
H13A C130 H13B 107.7 . . ?
C131 C130 P13 114.0(3) . . ?
C131 C130 H13A 108.8 . . ?
C131 C130 H13B 108.8 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
P13 C132 H13F 109.4 . . ?
P13 C132 H13G 109.4 . . ?
N216 C132 P13 111.2(3) . . ?
N216 C132 H13F 109.4 . . ?
N216 C132 H13G 109.4 . . ?
H13F C132 H13G 108.0 . . ?
P14 C133 H13H 108.6 . . ?
P14 C133 H13I 108.6 . . ?
H13H C133 H13I 107.6 . . ?
C134 C133 P14 114.7(3) . . ?
C134 C133 H13H 108.6 . . ?
C134 C133 H13I 108.6 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
P14 C135 H13M 107.6 . . ?
P14 C135 H13N 107.6 . . ?
H13M C135 H13N 107.0 . . ?
C136 C135 P14 119.1(3) . . ?
C136 C135 H13M 107.6 . . ?
C136 C135 H13N 107.6 . . ?
C135 C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
P14 C137 H13R 109.2 . . ?
P14 C137 H13S 109.2 . . ?
N216 C137 P14 111.9(2) . . ?
N216 C137 H13R 109.2 . . ?
N216 C137 H13S 109.2 . . ?
H13R C137 H13S 107.9 . . ?
N216 C138 H13T 109.6 . . ?
N216 C138 H13U 109.6 . . ?
N216 C138 C139 110.1(3) . . ?
H13T C138 H13U 108.2 . . ?
C139 C138 H13T 109.6 . . ?
C139 C138 H13U 109.6 . . ?
C140 C139 C138 120.7(4) . . ?
C144 C139 C138 124.2(4) . . ?
C144 C139 C140 115.0(4) . . ?
F13 C140 C139 118.1(3) . . ?
F13 C140 C141 117.9(4) . . ?
C141 C140 C139 124.0(4) . . ?
C140 C141 H141 121.0 . . ?
C140 C141 C142 117.9(4) . . ?
C142 C141 H141 121.0 . . ?
C141 C142 H142 119.3 . . ?
C141 C142 C143 121.3(4) . . ?
C143 C142 H142 119.3 . . ?
C142 C143 H143 121.2 . . ?
C142 C143 C144 117.5(4) . . ?
C144 C143 H143 121.2 . . ?
F14 C144 C139 118.2(4) . . ?
F14 C144 C143 117.6(4) . . ?
C139 C144 C143 124.1(4) . . ?
P21 W2 P22 85.29(4) . . ?
P21 W2 P23 176.88(4) . . ?
P21 W2 P24 94.48(4) . . ?
P22 W2 P24 96.11(3) . . ?
P23 W2 P22 97.66(4) . . ?
P23 W2 P24 86.27(4) . . ?
N21 W2 P21 90.57(9) . . ?
N21 W2 P22 90.23(9) . . ?
N21 W2 P23 88.37(9) . . ?
N21 W2 P24 172.19(9) . . ?
N21 W2 N23 86.08(13) . . ?
N23 W2 P21 86.81(10) . . ?
N23 W2 P22 171.24(9) . . ?
N23 W2 P23 90.18(10) . . ?
N23 W2 P24 88.26(9) . . ?
C211 P21 W2 115.45(16) . . ?
C213 P21 W2 116.89(14) . . ?
C213 P21 C211 102.9(2) . . ?
C215 P21 W2 121.10(14) . . ?
C215 P21 C211 98.04(19) . . ?
C215 P21 C213 99.1(2) . . ?
C216 P22 W2 121.69(11) . . ?
C216 P22 C218 102.70(16) . . ?
C216 P22 C220 98.20(16) . . ?
C218 P22 W2 115.57(12) . . ?
C218 P22 C220 96.51(16) . . ?
C220 P22 W2 117.91(12) . . ?
C228 P23 W2 118.71(15) . . ?
C228 P23 C230 102.5(2) . . ?
C228 P23 C232 99.1(2) . . ?
C230 P23 W2 114.89(16) . . ?
C230 P23 C232 97.97(19) . . ?
C232 P23 W2 120.14(14) . . ?
C233 P24 W2 120.63(12) . . ?
C233 P24 C237 100.31(16) . . ?
C235 P24 W2 111.33(11) . . ?
C235 P24 C233 104.28(18) . . ?
C235 P24 C237 99.49(16) . . ?
C237 P24 W2 117.95(12) . . ?
N22 N21 W2 176.1(3) . . ?
N24 N23 W2 176.8(3) . . ?
C215 N25 C221 110.3(3) . . ?
C220 N25 C215 112.7(3) . . ?
C220 N25 C221 111.9(3) . . ?
C232 N26 C238 111.8(3) . . ?
C237 N26 C232 111.7(3) . . ?
C237 N26 C238 113.6(3) . . ?
P21 C211 H21A 108.8 . . ?
P21 C211 H21B 108.8 . . ?
H21A C211 H21B 107.7 . . ?
C212 C211 P21 113.9(3) . . ?
C212 C211 H21A 108.8 . . ?
C212 C211 H21B 108.8 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21D 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
P21 C213 H21F 107.7 . . ?
P21 C213 H21G 107.7 . . ?
H21F C213 H21G 107.1 . . ?
C214 C213 P21 118.5(3) . . ?
C214 C213 H21F 107.7 . . ?
C214 C213 H21G 107.7 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21I 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
P21 C215 H21K 109.7 . . ?
P21 C215 H21L 109.7 . . ?
N25 C215 P21 109.9(3) . . ?
N25 C215 H21K 109.7 . . ?
N25 C215 H21L 109.7 . . ?
H21K C215 H21L 108.2 . . ?
P22 C216 H21M 107.7 . . ?
P22 C216 H21N 107.7 . . ?
H21M C216 H21N 107.1 . . ?
C217 C216 P22 118.4(2) . . ?
C217 C216 H21M 107.7 . . ?
C217 C216 H21N 107.7 . . ?
C216 C217 H21O 109.5 . . ?
C216 C217 H21P 109.5 . . ?
C216 C217 H21Q 109.5 . . ?
H21O C217 H21P 109.5 . . ?
H21O C217 H21Q 109.5 . . ?
H21P C217 H21Q 109.5 . . ?
P22 C218 H21R 108.6 . . ?
P22 C218 H21S 108.6 . . ?
H21R C218 H21S 107.5 . . ?
C219 C218 P22 114.8(2) . . ?
C219 C218 H21R 108.6 . . ?
C219 C218 H21S 108.6 . . ?
C218 C219 H21T 109.5 . . ?
C218 C219 H21U 109.5 . . ?
C218 C219 H21V 109.5 . . ?
H21T C219 H21U 109.5 . . ?
H21T C219 H21V 109.5 . . ?
H21U C219 H21V 109.5 . . ?
P22 C220 H22A 109.4 . . ?
P22 C220 H22B 109.4 . . ?
N25 C220 P22 111.2(2) . . ?
N25 C220 H22A 109.4 . . ?
N25 C220 H22B 109.4 . . ?
H22A C220 H22B 108.0 . . ?
N25 C221 H22C 109.5 . . ?
N25 C221 H22D 109.5 . . ?
N25 C221 C222 110.8(3) . . ?
H22C C221 H22D 108.1 . . ?
C222 C221 H22C 109.5 . . ?
C222 C221 H22D 109.5 . . ?
C223 C222 C221 121.2(4) . . ?
C227 C222 C221 123.9(4) . . ?
C227 C222 C223 114.8(3) . . ?
F21 C223 C222 117.8(3) . . ?
F21 C223 C224 118.5(4) . . ?
C224 C223 C222 123.7(4) . . ?
C223 C224 H224 120.7 . . ?
C225 C224 C223 118.5(4) . . ?
C225 C224 H224 120.7 . . ?
C224 C225 H225 119.6 . . ?
C224 C225 C226 120.9(4) . . ?
C226 C225 H225 119.6 . . ?
C225 C226 H226 121.1 . . ?
C227 C226 C225 117.9(4) . . ?
C227 C226 H226 121.1 . . ?
F22 C227 C222 118.0(3) . . ?
F22 C227 C226 117.7(4) . . ?
C226 C227 C222 124.2(4) . . ?
P23 C228 H22E 107.9 . . ?
P23 C228 H22F 107.9 . . ?
H22E C228 H22F 107.2 . . ?
C229 C228 P23 117.7(3) . . ?
C229 C228 H22E 107.9 . . ?
C229 C228 H22F 107.9 . . ?
C228 C229 H22G 109.5 . . ?
C228 C229 H22H 109.5 . . ?
C228 C229 H22I 109.5 . . ?
H22G C229 H22H 109.5 . . ?
H22G C229 H22I 109.5 . . ?
H22H C229 H22I 109.5 . . ?
P23 C230 H23A 108.7 . . ?
P23 C230 H23B 108.7 . . ?
H23A C230 H23B 107.6 . . ?
C231 C230 P23 114.1(3) . . ?
C231 C230 H23A 108.7 . . ?
C231 C230 H23B 108.7 . . ?
C230 C231 H23C 109.5 . . ?
C230 C231 H23D 109.5 . . ?
C230 C231 H23E 109.5 . . ?
H23C C231 H23D 109.5 . . ?
H23C C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
P23 C232 H23F 109.6 . . ?
P23 C232 H23G 109.6 . . ?
N26 C232 P23 110.2(3) . . ?
N26 C232 H23F 109.6 . . ?
N26 C232 H23G 109.6 . . ?
H23F C232 H23G 108.1 . . ?
P24 C233 H23H 107.3 . . ?
P24 C233 H23I 107.3 . . ?
H23H C233 H23I 106.9 . . ?
C234 C233 P24 119.9(3) . . ?
C234 C233 H23H 107.3 . . ?
C234 C233 H23I 107.3 . . ?
C233 C234 H23J 109.5 . . ?
C233 C234 H23K 109.5 . . ?
C233 C234 H23L 109.5 . . ?
H23J C234 H23K 109.5 . . ?
H23J C234 H23L 109.5 . . ?
H23K C234 H23L 109.5 . . ?
P24 C235 H23M 107.5 . . ?
P24 C235 H23N 107.5 . . ?
H23M C235 H23N 107.0 . . ?
C236 C235 P24 119.3(2) . . ?
C236 C235 H23M 107.5 . . ?
C236 C235 H23N 107.5 . . ?
C235 C236 H23O 109.5 . . ?
C235 C236 H23P 109.5 . . ?
C235 C236 H23Q 109.5 . . ?
H23O C236 H23P 109.5 . . ?
H23O C236 H23Q 109.5 . . ?
H23P C236 H23Q 109.5 . . ?
P24 C237 H23R 109.6 . . ?
P24 C237 H23S 109.6 . . ?
N26 C237 P24 110.1(2) . . ?
N26 C237 H23R 109.6 . . ?
N26 C237 H23S 109.6 . . ?
H23R C237 H23S 108.1 . . ?
N26 C238 H23T 109.5 . . ?
N26 C238 H23U 109.5 . . ?
N26 C238 C239 110.9(3) . . ?
H23T C238 H23U 108.0 . . ?
C239 C238 H23T 109.5 . . ?
C239 C238 H23U 109.5 . . ?
C240 C239 C238 120.5(3) . . ?
C244 C239 C238 124.8(3) . . ?
C244 C239 C240 114.7(3) . . ?
F23 C240 C239 117.7(3) . . ?
F23 C240 C241 118.9(4) . . ?
C241 C240 C239 123.4(4) . . ?
C240 C241 H241 120.5 . . ?
C240 C241 C242 119.1(4) . . ?
C242 C241 H241 120.5 . . ?
C241 C242 H242 119.9 . . ?
C243 C242 C241 120.3(4) . . ?
C243 C242 H242 119.9 . . ?
C242 C243 H243 120.6 . . ?
C242 C243 C244 118.7(4) . . ?
C244 C243 H243 120.6 . . ?
F24 C244 C239 117.7(3) . . ?
F24 C244 C243 118.5(4) . . ?
C239 C244 C243 123.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 P11 C111 C112 -71.0(4) . . . . ?
W1 P11 C113 C114 179.2(3) . . . . ?
W1 P11 C115 N15 -50.4(3) . . . . ?
W1 P12 C116 C117 -179.4(2) . . . . ?
W1 P12 C118 C119 70.4(3) . . . . ?
W1 P12 C120 N15 59.7(3) . . . . ?
W1 P13 C128 C129 174.8(3) . . . . ?
W1 P13 C130 C131 -65.4(4) . . . . ?
W1 P13 C132 N216 -47.2(3) . . . . ?
W1 P14 C133 C134 -79.6(3) . . . . ?
W1 P14 C135 C136 -171.8(2) . . . . ?
W1 P14 C137 N216 52.0(3) . . . . ?
F11 C123 C124 C125 179.7(4) . . . . ?
F13 C140 C141 C142 180.0(4) . . . . ?
N15 C121 C122 C123 75.8(5) . . . . ?
N15 C121 C122 C127 -106.6(4) . . . . ?
N216 C138 C139 C140 68.2(5) . . . . ?
N216 C138 C139 C144 -108.3(4) . . . . ?
C111 P11 C113 C114 52.9(4) . . . . ?
C111 P11 C115 N15 75.1(3) . . . . ?
C113 P11 C111 C112 57.0(4) . . . . ?
C113 P11 C115 N15 178.8(3) . . . . ?
C115 P11 C111 C112 158.7(3) . . . . ?
C115 P11 C113 C114 -47.2(4) . . . . ?
C115 N15 C120 P12 -86.2(3) . . . . ?
C115 N15 C121 C122 69.8(4) . . . . ?
C116 P12 C118 C119 -64.5(3) . . . . ?
C116 P12 C120 N15 -168.7(3) . . . . ?
C118 P12 C116 C117 -46.7(3) . . . . ?
C118 P12 C120 N15 -65.3(3) . . . . ?
C120 P12 C116 C117 51.8(3) . . . . ?
C120 P12 C118 C119 -164.9(3) . . . . ?
C120 N15 C115 P11 79.2(4) . . . . ?
C120 N15 C121 C122 -166.4(3) . . . . ?
C121 N15 C115 P11 -157.8(3) . . . . ?
C121 N15 C120 P12 151.3(3) . . . . ?
C121 C122 C123 F11 -1.9(5) . . . . ?
C121 C122 C123 C124 175.7(4) . . . . ?
C121 C122 C127 F12 2.4(6) . . . . ?
C121 C122 C127 C126 -177.2(4) . . . . ?
C122 C123 C124 C125 2.2(6) . . . . ?
C123 C122 C127 F12 -180.0(3) . . . . ?
C123 C122 C127 C126 0.5(6) . . . . ?
C123 C124 C125 C126 -0.5(6) . . . . ?
C124 C125 C126 C127 -1.0(6) . . . . ?
C125 C126 C127 F12 -178.6(3) . . . . ?
C125 C126 C127 C122 1.0(6) . . . . ?
C127 C122 C123 F11 -179.7(3) . . . . ?
C127 C122 C123 C124 -2.1(6) . . . . ?
C128 P13 C130 C131 63.8(4) . . . . ?
C128 P13 C132 N216 -178.3(3) . . . . ?
C130 P13 C128 C129 47.9(4) . . . . ?
C130 P13 C132 N216 77.8(3) . . . . ?
C132 P13 C128 C129 -52.1(4) . . . . ?
C132 P13 C130 C131 165.0(4) . . . . ?
C132 N216 C137 P14 -87.3(3) . . . . ?
C132 N216 C138 C139 75.1(4) . . . . ?
C133 P14 C135 C136 50.9(3) . . . . ?
C133 P14 C137 N216 -173.7(3) . . . . ?
C135 P14 C133 C134 50.2(3) . . . . ?
C135 P14 C137 N216 -70.6(3) . . . . ?
C137 P14 C133 C134 151.5(3) . . . . ?
C137 P14 C135 C136 -45.8(3) . . . . ?
C137 N216 C132 P13 83.2(3) . . . . ?
C137 N216 C138 C139 -158.5(3) . . . . ?
C138 N216 C132 P13 -149.5(3) . . . . ?
C138 N216 C137 P14 145.8(3) . . . . ?
C138 C139 C140 F13 2.8(5) . . . . ?
C138 C139 C140 C141 -177.2(4) . . . . ?
C138 C139 C144 F14 -2.8(6) . . . . ?
C138 C139 C144 C143 177.1(4) . . . . ?
C139 C140 C141 C142 -0.1(6) . . . . ?
C140 C139 C144 F14 -179.5(3) . . . . ?
C140 C139 C144 C143 0.4(6) . . . . ?
C140 C141 C142 C143 0.6(7) . . . . ?
C141 C142 C143 C144 -0.6(6) . . . . ?
C142 C143 C144 F14 180.0(4) . . . . ?
C142 C143 C144 C139 0.1(6) . . . . ?
C144 C139 C140 F13 179.5(3) . . . . ?
C144 C139 C140 C141 -0.4(6) . . . . ?
W2 P21 C211 C212 -70.7(3) . . . . ?
W2 P21 C213 C214 178.2(3) . . . . ?
W2 P21 C215 N25 -53.4(3) . . . . ?
W2 P22 C216 C217 -178.9(2) . . . . ?
W2 P22 C218 C219 71.6(3) . . . . ?
W2 P22 C220 N25 56.7(3) . . . . ?
W2 P23 C228 C229 177.1(3) . . . . ?
W2 P23 C230 C231 -68.3(3) . . . . ?
W2 P23 C232 N26 -50.9(3) . . . . ?
W2 P24 C233 C234 156.4(3) . . . . ?
W2 P24 C235 C236 -179.0(2) . . . . ?
W2 P24 C237 N26 55.5(3) . . . . ?
F21 C223 C224 C225 178.9(4) . . . . ?
F23 C240 C241 C242 179.1(4) . . . . ?
N25 C221 C222 C223 76.9(4) . . . . ?
N25 C221 C222 C227 -107.1(4) . . . . ?
N26 C238 C239 C240 72.4(4) . . . . ?
N26 C238 C239 C244 -107.3(4) . . . . ?
C211 P21 C213 C214 50.5(4) . . . . ?
C211 P21 C215 N25 72.9(3) . . . . ?
C213 P21 C211 C212 57.8(4) . . . . ?
C213 P21 C215 N25 177.4(3) . . . . ?
C215 P21 C211 C212 159.1(3) . . . . ?
C215 P21 C213 C214 -50.0(4) . . . . ?
C215 N25 C220 P22 -85.2(3) . . . . ?
C215 N25 C221 C222 74.3(4) . . . . ?
C216 P22 C218 C219 -63.2(3) . . . . ?
C216 P22 C220 N25 -170.7(3) . . . . ?
C218 P22 C216 C217 -47.7(3) . . . . ?
C218 P22 C220 N25 -66.8(3) . . . . ?
C220 P22 C216 C217 51.0(3) . . . . ?
C220 P22 C218 C219 -163.1(3) . . . . ?
C220 N25 C215 P21 81.8(3) . . . . ?
C220 N25 C221 C222 -159.5(3) . . . . ?
C221 N25 C215 P21 -152.4(2) . . . . ?
C221 N25 C220 P22 149.9(3) . . . . ?
C221 C222 C223 F21 -2.4(5) . . . . ?
C221 C222 C223 C224 175.6(4) . . . . ?
C221 C222 C227 F22 3.2(5) . . . . ?
C221 C222 C227 C226 -176.4(3) . . . . ?
C222 C223 C224 C225 0.8(6) . . . . ?
C223 C222 C227 F22 179.4(3) . . . . ?
C223 C222 C227 C226 -0.1(5) . . . . ?
C223 C224 C225 C226 -0.1(6) . . . . ?
C224 C225 C226 C227 -0.7(6) . . . . ?
C225 C226 C227 F22 -178.8(3) . . . . ?
C225 C226 C227 C222 0.8(5) . . . . ?
C227 C222 C223 F21 -178.7(3) . . . . ?
C227 C222 C223 C224 -0.7(5) . . . . ?
C228 P23 C230 C231 61.9(4) . . . . ?
C228 P23 C232 N26 178.2(3) . . . . ?
C230 P23 C228 C229 49.2(4) . . . . ?
C230 P23 C232 N26 74.1(3) . . . . ?
C232 P23 C228 C229 -51.1(4) . . . . ?
C232 P23 C230 C231 163.1(3) . . . . ?
C232 N26 C237 P24 -87.9(3) . . . . ?
C232 N26 C238 C239 74.4(4) . . . . ?
C233 P24 C235 C236 49.4(3) . . . . ?
C233 P24 C237 N26 -171.4(2) . . . . ?
C235 P24 C233 C234 -77.7(4) . . . . ?
C235 P24 C237 N26 -64.9(3) . . . . ?
C237 P24 C233 C234 25.0(4) . . . . ?
C237 P24 C235 C236 -53.9(3) . . . . ?
C237 N26 C232 P23 84.5(3) . . . . ?
C237 N26 C238 C239 -157.9(3) . . . . ?
C238 N26 C232 P23 -146.9(2) . . . . ?
C238 N26 C237 P24 144.4(3) . . . . ?
C238 C239 C240 F23 1.1(5) . . . . ?
C238 C239 C240 C241 -179.9(3) . . . . ?
C238 C239 C244 F24 0.0(6) . . . . ?
C238 C239 C244 C243 179.8(4) . . . . ?
C239 C240 C241 C242 0.1(6) . . . . ?
C240 C239 C244 F24 -179.7(3) . . . . ?
C240 C239 C244 C243 0.2(6) . . . . ?
C240 C241 C242 C243 0.2(6) . . . . ?
C241 C242 C243 C244 -0.2(6) . . . . ?
C242 C243 C244 F24 179.9(4) . . . . ?
C242 C243 C244 C239 0.0(6) . . . . ?
C244 C239 C240 F23 -179.3(3) . . . . ?
C244 C239 C240 C241 -0.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 
'mounted in NVH imersion oil on a nylon fiber'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.518(3)
2 0.482(3)

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
