data_200629why_0613_6_0m
_audit_creation_date               2020-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 '1.25(Br), 0.75(Cl), 4(F6 P), C51 H48 N12, 2(C2 H3 N)'
_chemical_formula_sum              'C55 H54 Br1.25 Cl0.75 F24 N14 P4'
_chemical_formula_weight           1617.47
_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' 0.0148 0.0070 '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'
 'Br' 'Br' -0.9502 1.0410
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2596 0.3354 '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                     15.4898(9)
_cell_length_b                     26.5690(17)
_cell_length_c                     16.7207(10)
_cell_angle_alpha                  90
_cell_angle_beta                   99.122(4)
_cell_angle_gamma                  90
_cell_volume                       6794.4(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9979
_cell_measurement_temperature      195(2)
_cell_measurement_theta_max        54.750
_cell_measurement_theta_min        2.895
_shelx_estimated_absorpt_T_max     0.902
_shelx_estimated_absorpt_T_min     0.884
_exptl_absorpt_coefficient_mu      2.106
_exptl_absorpt_correction_T_max    0.7508
_exptl_absorpt_correction_T_min    0.4936
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1899 before and 0.0936 after correction. The Ratio of minimum to maximum transmission is 0.6574. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'yellow'
_exptl_crystal_density_diffrn      1.581
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'block'
_exptl_crystal_F_000               3258
_exptl_crystal_size_max            0.06
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1196
_diffrn_reflns_av_unetI/netI       0.0846
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         32
_diffrn_reflns_limit_k_min         -32
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              69768
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          53.594
_diffrn_reflns_theta_max           55.124
_diffrn_reflns_theta_min           2.900
_diffrn_ambient_temperature        195.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.989
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5708
_reflns_number_total               12891
_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 v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.319
_refine_diff_density_min           -0.814
_refine_diff_density_rms           0.111
_refine_ls_extinction_coef         0.00024(7)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref     1.014
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       946
_refine_ls_number_reflns           12891
_refine_ls_number_restraints       108
_refine_ls_R_factor_all            0.2382
_refine_ls_R_factor_gt             0.1464
_refine_ls_restrained_S_all        1.068
_refine_ls_shift/su_max            0.017
_refine_ls_shift/su_mean           0.001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3205
_refine_ls_wR_factor_ref           0.3751
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F1 = P1-F4 = P1-F6 = P1-F5 = P1-F2 = P1-F3
 1.6 with sigma of 0.02
 P4-F22 = P4-F21 = P4-F23 = P4-F24 = P4-F19 = P4-F20
 1.6 with sigma of 0.02
 P5-F25 = P5-F27 = P5-F26
 1.6 with sigma of 0.02
 F19-F23 \\sim F23-F22
 with sigma of 0.02
 F23-F19 \\sim F19-F20
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P4 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Br1(0.5) Br2(0.5) Cl1(0.75) P4(0.75) F19(0.75) F20(0.75) F21(0.75)
 F22(0.75) F23(0.75) F24(0.75) P5(0.25) F25(0.5) F26(0.5) F27(0.5) Br3(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B), C21(H21A,H21B), C28(H28A,H28B),
 C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N7(H7), N9(H9), C3(H3), C5(H5A), C7(H7A), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C25(H25), C27(H27), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C48(H48), C49(H49), C50(H50), C51(H51)
5.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C)
;
_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
 Br1 Br 0.4782(4) 0.36793(18) 0.2560(2) 0.182(2) Uani 0.5 1 d . . . . .
 Br2 Br 0.7615(2) 0.48028(14) 0.2990(2) 0.1351(13) Uani 0.5 1 d . . . . .
 Cl1 Cl 0.6675(6) 0.34958(19) 0.2741(3) 0.175(3) Uani 0.75 1 d . . . . .
 P1 P 0.4183(2) 0.5521(2) 0.23130(17) 0.1075(12) Uani 1 1 d D U . . .
 F1 F 0.4049(9) 0.6056(5) 0.2154(10) 0.246(5) Uani 1 1 d D U . . .
 F2 F 0.3201(7) 0.5532(6) 0.1933(8) 0.226(5) Uani 1 1 d D U . . .
 F3 F 0.3843(6) 0.5454(4) 0.3117(4) 0.150(3) Uani 1 1 d D U . . .
 F4 F 0.5107(6) 0.5524(6) 0.2687(6) 0.224(5) Uani 1 1 d D U . . .
 F5 F 0.4527(7) 0.5407(5) 0.1498(5) 0.186(4) Uani 1 1 d D U . . .
 F6 F 0.4037(9) 0.4928(5) 0.2208(8) 0.219(4) Uani 1 1 d D U . . .
 P2 P 0.3101(2) 0.26845(16) 0.0310(2) 0.1081(12) Uani 1 1 d . . . . .
 F7 F 0.2335(5) 0.3073(3) 0.0040(5) 0.126(3) Uani 1 1 d . . . . .
 F8 F 0.2523(5) 0.2414(3) 0.0883(4) 0.122(2) Uani 1 1 d . . . . .
 F9 F 0.3477(5) 0.3047(3) 0.1035(5) 0.129(3) Uani 1 1 d . . . . .
 F10 F 0.3690(5) 0.2968(3) -0.0258(5) 0.138(3) Uani 1 1 d . . . . .
 F11 F 0.3872(5) 0.2303(3) 0.0576(5) 0.142(3) Uani 1 1 d . . . . .
 F12 F 0.2724(5) 0.2326(3) -0.0418(4) 0.115(2) Uani 1 1 d . . . . .
 P3 P 0.48979(15) 0.03986(10) 0.32852(14) 0.0628(7) Uani 1 1 d . . . . .
 F13 F 0.3926(4) 0.0607(2) 0.3164(3) 0.0832(16) Uani 1 1 d . . . . .
 F14 F 0.4653(4) 0.0008(2) 0.3925(3) 0.0862(17) Uani 1 1 d . . . . .
 F15 F 0.4604(3) 0.0003(2) 0.2579(3) 0.0766(15) Uani 1 1 d . . . . .
 F16 F 0.5868(3) 0.0179(2) 0.3392(4) 0.0942(19) Uani 1 1 d . . . . .
 F17 F 0.5133(4) 0.0791(2) 0.2634(3) 0.0878(17) Uani 1 1 d . . . . .
 F18 F 0.5184(4) 0.0797(2) 0.3988(3) 0.100(2) Uani 1 1 d . . . . .
 P4 P 0.7913(6) 0.2002(3) 0.0269(4) 0.182(3) Uani 0.75 1 d D U . . .
 F19 F 0.6985(8) 0.2103(4) -0.0269(6) 0.160(5) Uani 0.75 1 d D U . . .
 F20 F 0.8111(12) 0.2563(6) 0.0066(11) 0.248(6) Uani 0.75 1 d D U . . .
 F21 F 0.7707(10) 0.2289(6) 0.0966(6) 0.188(5) Uani 0.75 1 d D U . . .
 F22 F 0.8722(11) 0.1829(7) 0.0832(8) 0.270(7) Uani 0.75 1 d D U . . .
 F23 F 0.7515(10) 0.1479(6) 0.0351(10) 0.243(7) Uani 0.75 1 d D U . . .
 F24 F 0.8302(8) 0.1800(5) -0.0454(6) 0.169(5) Uani 0.75 1 d D U . . .
 N1 N 0.2364(4) 0.2516(3) 0.2847(4) 0.0581(18) Uani 1 1 d . . . . .
 N2 N 0.3015(4) 0.4575(3) 0.4191(4) 0.063(2) Uani 1 1 d . . . . .
 N3 N 0.2605(4) 0.4272(3) 0.0346(4) 0.064(2) Uani 1 1 d . . . . .
 N4 N 0.5342(4) 0.2178(3) 0.2831(5) 0.072(2) Uani 1 1 d . . . . .
 N5 N 0.6135(5) 0.2368(4) 0.2821(6) 0.090(3) Uani 1 1 d . . . . .
 H5 H 0.621174 0.269575 0.282911 0.108 Uiso 1 1 calc R . . . .
 N6 N 0.6000(4) 0.4139(3) 0.4764(4) 0.066(2) Uani 1 1 d . . . . .
 N7 N 0.6684(5) 0.3986(4) 0.4443(5) 0.092(3) Uani 1 1 d . . . . .
 H7 H 0.662294 0.391538 0.392264 0.111 Uiso 1 1 calc R . . . .
 N8 N 0.5670(5) 0.4239(4) 0.0630(4) 0.080(3) Uani 1 1 d . . . . .
 N9 N 0.6421(5) 0.4142(5) 0.1125(5) 0.121(4) Uani 1 1 d . . . . .
 H9 H 0.642136 0.407972 0.164148 0.145 Uiso 1 1 calc R . . . .
 N10 N 0.8352(4) 0.1966(3) 0.2745(5) 0.071(2) Uani 1 1 d . . . . .
 N11 N 0.9008(5) 0.3773(4) 0.4997(5) 0.088(3) Uani 1 1 d . . . . .
 N12 N 0.8727(4) 0.4000(3) 0.1059(5) 0.073(2) Uani 1 1 d . . . . .
 C1 C 0.1607(6) 0.2863(4) 0.2806(8) 0.086(3) Uani 1 1 d . . . . .
 H1A H 0.141331 0.286977 0.334257 0.104 Uiso 1 1 calc R . . . .
 H1B H 0.111852 0.272827 0.241061 0.104 Uiso 1 1 calc R . . . .
 C2 C 0.1790(5) 0.3392(4) 0.2570(7) 0.067(3) Uani 1 1 d . . . . .
 C3 C 0.1949(5) 0.3761(4) 0.3147(6) 0.064(2) Uani 1 1 d . . . . .
 H3 H 0.196566 0.367913 0.370248 0.077 Uiso 1 1 calc R . . . .
 C4 C 0.2085(5) 0.4255(4) 0.2924(5) 0.062(2) Uani 1 1 d . . . . .
 C5 C 0.2057(5) 0.4379(4) 0.2112(5) 0.064(2) Uani 1 1 d . . . . .
 H5A H 0.215277 0.471622 0.196103 0.076 Uiso 1 1 calc R . . . .
 C6 C 0.1887(5) 0.4005(5) 0.1516(5) 0.068(3) Uani 1 1 d . . . . .
 C7 C 0.1761(5) 0.3518(4) 0.1752(7) 0.070(3) Uani 1 1 d . . . . .
 H7A H 0.165224 0.326129 0.135316 0.084 Uiso 1 1 calc R . . . .
 C8 C 0.1784(5) 0.4146(5) 0.0647(6) 0.079(3) Uani 1 1 d . . . . .
 H8A H 0.149892 0.386332 0.032034 0.094 Uiso 1 1 calc R . . . .
 H8B H 0.138687 0.443942 0.055579 0.094 Uiso 1 1 calc R . . . .
 C9 C 0.2218(6) 0.4668(4) 0.3544(6) 0.076(3) Uani 1 1 d . . . . .
 H9A H 0.169098 0.469595 0.380716 0.091 Uiso 1 1 calc R . . . .
 H9B H 0.229280 0.499190 0.326932 0.091 Uiso 1 1 calc R . . . .
 C10 C 0.2960(6) 0.4675(4) 0.4953(6) 0.076(3) Uani 1 1 d . . . . .
 H10 H 0.242184 0.478389 0.509870 0.091 Uiso 1 1 calc R . . . .
 C11 C 0.3685(6) 0.4621(4) 0.5537(6) 0.078(3) Uani 1 1 d . . . . .
 H11 H 0.365054 0.469779 0.608564 0.094 Uiso 1 1 calc R . . . .
 C12 C 0.4459(5) 0.4456(4) 0.5330(5) 0.069(3) Uani 1 1 d . . . . .
 H12 H 0.496093 0.441493 0.573199 0.082 Uiso 1 1 calc R . . . .
 C13 C 0.4496(5) 0.4351(3) 0.4534(5) 0.057(2) Uani 1 1 d . . . . .
 C14 C 0.3752(5) 0.4415(3) 0.3963(5) 0.058(2) Uani 1 1 d . . . . .
 H14 H 0.376857 0.434489 0.340895 0.070 Uiso 1 1 calc R . . . .
 C15 C 0.5252(5) 0.4185(4) 0.4255(5) 0.060(2) Uani 1 1 d . . . . .
 H15 H 0.523180 0.410402 0.369834 0.072 Uiso 1 1 calc R . . . .
 C16 C 0.7509(6) 0.3937(4) 0.4933(6) 0.069(3) Uani 1 1 d . . . . .
 C17 C 0.7645(6) 0.4027(4) 0.5756(6) 0.082(3) Uani 1 1 d . . . . .
 H17 H 0.717428 0.412424 0.602359 0.098 Uiso 1 1 calc R . . . .
 C18 C 0.8487(7) 0.3971(6) 0.6186(7) 0.108(5) Uani 1 1 d . . . . .
 H18 H 0.858681 0.401782 0.675690 0.130 Uiso 1 1 calc R . . . .
 C19 C 0.9169(7) 0.3850(6) 0.5798(6) 0.112(5) Uani 1 1 d . . . . .
 H19 H 0.974505 0.382001 0.608951 0.134 Uiso 1 1 calc R . . . .
 C20 C 0.8215(5) 0.3799(5) 0.4568(6) 0.082(3) Uani 1 1 d . . . . .
 H20 H 0.813028 0.372223 0.400645 0.098 Uiso 1 1 calc R . . . .
 C21 C 0.9794(7) 0.3639(6) 0.4613(7) 0.123(5) Uani 1 1 d . . . . .
 H21A H 1.014166 0.338398 0.495534 0.148 Uiso 1 1 calc R . . . .
 H21B H 1.016307 0.394319 0.460878 0.148 Uiso 1 1 calc R . . . .
 C22 C 0.9586(5) 0.3436(6) 0.3752(6) 0.082(3) Uani 1 1 d . . . . .
 C23 C 0.9442(5) 0.2923(5) 0.3618(6) 0.070(3) Uani 1 1 d . . . . .
 H23 H 0.943044 0.270323 0.406428 0.084 Uiso 1 1 calc R . . . .
 C24 C 0.9316(5) 0.2731(4) 0.2839(6) 0.065(3) Uani 1 1 d . . . . .
 C25 C 0.9318(5) 0.3055(4) 0.2187(6) 0.063(2) Uani 1 1 d . . . . .
 H25 H 0.921631 0.292882 0.164822 0.076 Uiso 1 1 calc R . . . .
 C26 C 0.9468(5) 0.3559(4) 0.2328(6) 0.066(3) Uani 1 1 d . . . . .
 C27 C 0.9593(5) 0.3752(5) 0.3081(8) 0.086(3) Uani 1 1 d . . . . .
 H27 H 0.968690 0.410291 0.315881 0.103 Uiso 1 1 calc R . . . .
 C28 C 0.9558(6) 0.3913(5) 0.1623(7) 0.093(4) Uani 1 1 d . . . . .
 H28A H 0.978548 0.424062 0.184550 0.112 Uiso 1 1 calc R . . . .
 H28B H 0.999394 0.376974 0.131281 0.112 Uiso 1 1 calc R . . . .
 C29 C 0.9228(5) 0.2170(4) 0.2682(7) 0.077(3) Uani 1 1 d . . . . .
 H29A H 0.935882 0.209969 0.213274 0.092 Uiso 1 1 calc R . . . .
 H29B H 0.966914 0.199236 0.307497 0.092 Uiso 1 1 calc R . . . .
 C30 C 0.8285(9) 0.1477(6) 0.2687(14) 0.185(10) Uani 1 1 d . . . . .
 H30 H 0.879712 0.128224 0.267845 0.222 Uiso 1 1 calc R . . . .
 C31 C 0.7487(10) 0.1236(7) 0.264(2) 0.279(17) Uani 1 1 d . . . . .
 H31 H 0.742925 0.088545 0.252721 0.334 Uiso 1 1 calc R . . . .
 C32 C 0.6767(8) 0.1531(6) 0.2758(14) 0.185(10) Uani 1 1 d . . . . .
 H32 H 0.622825 0.137473 0.281236 0.222 Uiso 1 1 calc R . . . .
 C33 C 0.6841(5) 0.2049(4) 0.2798(7) 0.077(3) Uani 1 1 d . . . . .
 C34 C 0.7662(5) 0.2244(4) 0.2788(5) 0.065(2) Uani 1 1 d . . . . .
 H34 H 0.773210 0.259953 0.281222 0.078 Uiso 1 1 calc R . . . .
 C35 C 0.4697(5) 0.2504(4) 0.2819(6) 0.062(2) Uani 1 1 d . . . . .
 H35 H 0.480193 0.285484 0.277687 0.075 Uiso 1 1 calc R . . . .
 C36 C 0.3857(5) 0.2327(4) 0.2870(5) 0.060(2) Uani 1 1 d . . . . .
 C37 C 0.3685(7) 0.1829(5) 0.2974(9) 0.108(4) Uani 1 1 d . . . . .
 H37 H 0.415231 0.159378 0.306341 0.130 Uiso 1 1 calc R . . . .
 C38 C 0.2823(7) 0.1663(5) 0.2949(10) 0.130(6) Uani 1 1 d . . . . .
 H38 H 0.269004 0.131366 0.295297 0.156 Uiso 1 1 calc R . . . .
 C39 C 0.2180(6) 0.2017(5) 0.2920(8) 0.101(4) Uani 1 1 d . . . . .
 H39 H 0.159806 0.191533 0.295016 0.121 Uiso 1 1 calc R . . . .
 C40 C 0.3171(5) 0.2658(4) 0.2806(6) 0.067(3) Uani 1 1 d . . . . .
 H40 H 0.328184 0.300497 0.272857 0.080 Uiso 1 1 calc R . . . .
 C41 C 0.2531(7) 0.4460(5) -0.0411(8) 0.110(5) Uani 1 1 d . . . . .
 H41 H 0.196839 0.452379 -0.071290 0.132 Uiso 1 1 calc R . . . .
 C42 C 0.3266(8) 0.4560(6) -0.0745(8) 0.126(6) Uani 1 1 d . . . . .
 H42 H 0.321290 0.469014 -0.127950 0.151 Uiso 1 1 calc R . . . .
 C43 C 0.4073(6) 0.4474(4) -0.0309(7) 0.085(3) Uani 1 1 d . . . . .
 H43 H 0.458286 0.454011 -0.054090 0.102 Uiso 1 1 calc R . . . .
 C44 C 0.4145(5) 0.4293(4) 0.0457(6) 0.068(3) Uani 1 1 d . . . . .
 C45 C 0.3382(5) 0.4179(4) 0.0763(5) 0.070(3) Uani 1 1 d . . . . .
 H45 H 0.342486 0.403135 0.128547 0.084 Uiso 1 1 calc R . . . .
 C46 C 0.4942(5) 0.4202(5) 0.0946(5) 0.090(4) Uani 1 1 d . . . . .
 H46 H 0.496419 0.411412 0.149981 0.108 Uiso 1 1 calc R . . . .
 C47 C 0.7207(6) 0.4143(5) 0.0805(6) 0.087(4) Uani 1 1 d . . . . .
 C48 C 0.7258(6) 0.4229(6) 0.0016(6) 0.105(4) Uani 1 1 d . . . . .
 H48 H 0.674246 0.428978 -0.036102 0.126 Uiso 1 1 calc R . . . .
 C49 C 0.8065(7) 0.4226(6) -0.0239(7) 0.109(5) Uani 1 1 d . . . . .
 H49 H 0.811001 0.431103 -0.078293 0.131 Uiso 1 1 calc R . . . .
 C50 C 0.8789(7) 0.4103(5) 0.0285(7) 0.091(4) Uani 1 1 d . . . . .
 H50 H 0.934088 0.408990 0.010627 0.109 Uiso 1 1 calc R . . . .
 C51 C 0.7956(6) 0.4030(5) 0.1318(6) 0.084(3) Uani 1 1 d . . . . .
 H51 H 0.792869 0.397081 0.187410 0.101 Uiso 1 1 calc R . . . .
 N13 N 0.5175(10) 0.1899(6) 0.5234(10) 0.156(6) Uani 1 1 d . . . . .
 C52 C 0.5341(12) 0.2316(8) 0.5070(10) 0.142(6) Uani 1 1 d . . . . .
 C53 C 0.5539(11) 0.2838(6) 0.4873(10) 0.144(6) Uani 1 1 d . . . . .
 H53A H 0.502218 0.299066 0.454924 0.216 Uiso 1 1 calc GR . . . .
 H53B H 0.602555 0.284179 0.456314 0.216 Uiso 1 1 calc GR . . . .
 H53C H 0.570076 0.302985 0.537479 0.216 Uiso 1 1 calc GR . . . .
 N14 N 0.5801(11) 0.3087(6) -0.0738(9) 0.160(6) Uani 1 1 d . . . . .
 C54 C 0.5832(12) 0.2993(7) -0.0068(12) 0.135(6) Uani 1 1 d . . . . .
 C55 C 0.5816(12) 0.2866(8) 0.0750(11) 0.172(8) Uani 1 1 d . . . . .
 H55A H 0.588129 0.250138 0.081932 0.258 Uiso 1 1 calc GR . . . .
 H55B H 0.525893 0.297302 0.090204 0.258 Uiso 1 1 calc GR . . . .
 H55C H 0.629844 0.303693 0.109571 0.258 Uiso 1 1 calc GR . . . .
 P5 P 1.000000 0.500000 0.500000 0.123(4) Uani 0.5 2 d DS T P A 1
 F25 F 0.9108(15) 0.4722(10) 0.4658(18) 0.235(14) Uani 0.5 1 d D . . A 1
 F26 F 0.982(3) 0.5404(10) 0.4298(14) 0.33(2) Uani 0.5 1 d D . . A 1
 F27 F 0.9445(16) 0.5319(7) 0.5490(15) 0.188(9) Uani 0.5 1 d D . . A 1
 Br3 Br 0.9102(5) 0.5152(4) 0.4520(7) 0.153(3) Uani 0.25 1 d . . . B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 P1 F1 1.455(11) . ?
 P1 F2 1.554(9) . ?
 P1 F3 1.530(7) . ?
 P1 F4 1.467(8) . ?
 P1 F5 1.569(8) . ?
 P1 F6 1.598(12) . ?
 P2 F7 1.583(8) . ?
 P2 F8 1.583(8) . ?
 P2 F9 1.585(8) . ?
 P2 F10 1.605(8) . ?
 P2 F11 1.576(8) . ?
 P2 F12 1.582(7) . ?
 P3 F13 1.586(6) . ?
 P3 F14 1.579(6) . ?
 P3 F15 1.592(5) . ?
 P3 F16 1.596(6) . ?
 P3 F17 1.590(6) . ?
 P3 F18 1.592(6) . ?
 P4 F19 1.593(11) . ?
 P4 F20 1.570(15) . ?
 P4 F21 1.471(10) . ?
 P4 F22 1.514(12) . ?
 P4 F23 1.535(14) . ?
 P4 F24 1.530(11) . ?
 N1 C1 1.485(11) . ?
 N1 C39 1.364(13) . ?
 N1 C40 1.318(10) . ?
 N2 C9 1.527(10) . ?
 N2 C10 1.318(11) . ?
 N2 C14 1.329(10) . ?
 N3 C8 1.477(11) . ?
 N3 C41 1.350(13) . ?
 N3 C45 1.316(10) . ?
 N4 N5 1.330(10) . ?
 N4 C35 1.322(10) . ?
 N5 H5 0.8800 . ?
 N5 C33 1.387(12) . ?
 N6 N7 1.325(10) . ?
 N6 C15 1.330(10) . ?
 N7 H7 0.8800 . ?
 N7 C16 1.411(11) . ?
 N8 N9 1.341(10) . ?
 N8 C46 1.322(11) . ?
 N9 H9 0.8800 . ?
 N9 C47 1.405(12) . ?
 N10 C29 1.480(11) . ?
 N10 C30 1.304(16) . ?
 N10 C34 1.312(11) . ?
 N11 C19 1.339(12) . ?
 N11 C20 1.321(11) . ?
 N11 C21 1.506(12) . ?
 N12 C28 1.489(11) . ?
 N12 C50 1.342(12) . ?
 N12 C51 1.336(11) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.498(14) . ?
 C2 C3 1.371(13) . ?
 C2 C7 1.401(14) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.390(13) . ?
 C4 C5 1.391(12) . ?
 C4 C9 1.501(12) . ?
 C5 H5A 0.9500 . ?
 C5 C6 1.403(13) . ?
 C6 C7 1.376(14) . ?
 C6 C8 1.484(13) . ?
 C7 H7A 0.9500 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C10 H10 0.9500 . ?
 C10 C11 1.374(12) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.371(12) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.370(11) . ?
 C13 C14 1.385(11) . ?
 C13 C15 1.400(11) . ?
 C14 H14 0.9500 . ?
 C15 H15 0.9500 . ?
 C16 C17 1.379(12) . ?
 C16 C20 1.384(12) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.395(13) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.363(14) . ?
 C19 H19 0.9500 . ?
 C20 H20 0.9500 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.524(14) . ?
 C22 C23 1.395(15) . ?
 C22 C27 1.402(16) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.383(13) . ?
 C24 C25 1.390(13) . ?
 C24 C29 1.514(14) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.375(13) . ?
 C26 C27 1.344(14) . ?
 C26 C28 1.530(14) . ?
 C27 H27 0.9500 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.38(2) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.40(2) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.382(17) . ?
 C33 C34 1.376(12) . ?
 C34 H34 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C36 1.400(11) . ?
 C36 C37 1.366(14) . ?
 C36 C40 1.371(12) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.400(15) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.367(15) . ?
 C39 H39 0.9500 . ?
 C40 H40 0.9500 . ?
 C41 H41 0.9500 . ?
 C41 C42 1.372(16) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.363(13) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.356(13) . ?
 C44 C45 1.393(12) . ?
 C44 C46 1.390(11) . ?
 C45 H45 0.9500 . ?
 C46 H46 0.9500 . ?
 C47 C48 1.353(13) . ?
 C47 C51 1.363(12) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.384(14) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.349(15) . ?
 C50 H50 0.9500 . ?
 C51 H51 0.9500 . ?
 N13 C52 1.18(2) . ?
 C52 C53 1.47(2) . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 N14 C54 1.142(19) . ?
 C54 C55 1.41(2) . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 P5 F25 1.591(15) 3_766 ?
 P5 F25 1.591(15) . ?
 P5 F26 1.584(16) . ?
 P5 F26 1.584(16) 3_766 ?
 P5 F27 1.534(14) . ?
 P5 F27 1.534(14) 3_766 ?

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
 F1 P1 F2 78.7(8) . . ?
 F1 P1 F3 102.4(8) . . ?
 F1 P1 F4 100.0(9) . . ?
 F1 P1 F5 95.0(8) . . ?
 F1 P1 F6 158.4(9) . . ?
 F2 P1 F5 95.3(7) . . ?
 F2 P1 F6 82.0(7) . . ?
 F3 P1 F2 84.8(6) . . ?
 F3 P1 F5 162.3(7) . . ?
 F3 P1 F6 85.4(6) . . ?
 F4 P1 F2 178.3(9) . . ?
 F4 P1 F3 94.3(6) . . ?
 F4 P1 F5 85.9(6) . . ?
 F4 P1 F6 99.4(8) . . ?
 F5 P1 F6 77.1(6) . . ?
 F7 P2 F8 89.9(4) . . ?
 F7 P2 F9 89.4(5) . . ?
 F7 P2 F10 89.7(5) . . ?
 F8 P2 F9 89.3(4) . . ?
 F8 P2 F10 178.7(5) . . ?
 F9 P2 F10 89.5(5) . . ?
 F11 P2 F7 179.2(6) . . ?
 F11 P2 F8 90.7(5) . . ?
 F11 P2 F9 90.2(5) . . ?
 F11 P2 F10 89.6(5) . . ?
 F11 P2 F12 90.0(5) . . ?
 F12 P2 F7 90.4(4) . . ?
 F12 P2 F8 91.0(5) . . ?
 F12 P2 F9 179.6(5) . . ?
 F12 P2 F10 90.2(4) . . ?
 F13 P3 F15 88.9(3) . . ?
 F13 P3 F16 178.6(4) . . ?
 F13 P3 F17 90.0(3) . . ?
 F13 P3 F18 90.6(4) . . ?
 F14 P3 F13 89.5(3) . . ?
 F14 P3 F15 89.9(3) . . ?
 F14 P3 F16 90.4(3) . . ?
 F14 P3 F17 179.3(4) . . ?
 F14 P3 F18 90.3(3) . . ?
 F15 P3 F16 89.7(3) . . ?
 F17 P3 F15 89.7(3) . . ?
 F17 P3 F16 90.1(4) . . ?
 F17 P3 F18 90.1(3) . . ?
 F18 P3 F15 179.4(4) . . ?
 F18 P3 F16 90.8(3) . . ?
 F20 P4 F19 84.7(6) . . ?
 F21 P4 F19 94.0(7) . . ?
 F21 P4 F20 75.6(10) . . ?
 F21 P4 F22 85.7(7) . . ?
 F21 P4 F23 105.0(12) . . ?
 F21 P4 F24 166.0(12) . . ?
 F22 P4 F19 170.3(12) . . ?
 F22 P4 F20 104.5(13) . . ?
 F22 P4 F23 88.6(8) . . ?
 F22 P4 F24 89.7(8) . . ?
 F23 P4 F19 82.2(7) . . ?
 F23 P4 F20 166.9(10) . . ?
 F24 P4 F19 92.7(6) . . ?
 F24 P4 F20 92.7(11) . . ?
 F24 P4 F23 88.1(9) . . ?
 C39 N1 C1 115.7(8) . . ?
 C40 N1 C1 124.5(8) . . ?
 C40 N1 C39 119.8(8) . . ?
 C10 N2 C9 118.9(7) . . ?
 C10 N2 C14 122.1(7) . . ?
 C14 N2 C9 118.9(7) . . ?
 C41 N3 C8 116.9(7) . . ?
 C45 N3 C8 122.9(8) . . ?
 C45 N3 C41 120.1(9) . . ?
 C35 N4 N5 116.6(8) . . ?
 N4 N5 H5 119.9 . . ?
 N4 N5 C33 120.1(9) . . ?
 C33 N5 H5 119.9 . . ?
 N7 N6 C15 116.0(7) . . ?
 N6 N7 H7 120.0 . . ?
 N6 N7 C16 120.1(8) . . ?
 C16 N7 H7 120.0 . . ?
 C46 N8 N9 116.7(8) . . ?
 N8 N9 H9 120.5 . . ?
 N8 N9 C47 118.9(8) . . ?
 C47 N9 H9 120.5 . . ?
 C30 N10 C29 115.1(9) . . ?
 C30 N10 C34 120.6(9) . . ?
 C34 N10 C29 124.1(9) . . ?
 C19 N11 C21 115.3(8) . . ?
 C20 N11 C19 123.0(8) . . ?
 C20 N11 C21 121.7(8) . . ?
 C50 N12 C28 117.1(8) . . ?
 C51 N12 C28 122.2(9) . . ?
 C51 N12 C50 120.3(8) . . ?
 N1 C1 H1A 108.6 . . ?
 N1 C1 H1B 108.6 . . ?
 N1 C1 C2 114.5(8) . . ?
 H1A C1 H1B 107.6 . . ?
 C2 C1 H1A 108.6 . . ?
 C2 C1 H1B 108.6 . . ?
 C3 C2 C1 120.4(10) . . ?
 C3 C2 C7 119.4(10) . . ?
 C7 C2 C1 120.2(10) . . ?
 C2 C3 H3 119.8 . . ?
 C2 C3 C4 120.3(9) . . ?
 C4 C3 H3 119.8 . . ?
 C3 C4 C5 120.1(9) . . ?
 C3 C4 C9 121.0(9) . . ?
 C5 C4 C9 118.8(10) . . ?
 C4 C5 H5A 120.0 . . ?
 C4 C5 C6 120.0(10) . . ?
 C6 C5 H5A 120.0 . . ?
 C5 C6 C8 119.7(11) . . ?
 C7 C6 C5 118.7(9) . . ?
 C7 C6 C8 121.4(10) . . ?
 C2 C7 H7A 119.3 . . ?
 C6 C7 C2 121.4(9) . . ?
 C6 C7 H7A 119.3 . . ?
 N3 C8 C6 115.2(7) . . ?
 N3 C8 H8A 108.5 . . ?
 N3 C8 H8B 108.5 . . ?
 C6 C8 H8A 108.5 . . ?
 C6 C8 H8B 108.5 . . ?
 H8A C8 H8B 107.5 . . ?
 N2 C9 H9A 109.2 . . ?
 N2 C9 H9B 109.2 . . ?
 C4 C9 N2 112.2(7) . . ?
 C4 C9 H9A 109.2 . . ?
 C4 C9 H9B 109.2 . . ?
 H9A C9 H9B 107.9 . . ?
 N2 C10 H10 120.2 . . ?
 N2 C10 C11 119.7(8) . . ?
 C11 C10 H10 120.2 . . ?
 C10 C11 H11 119.9 . . ?
 C12 C11 C10 120.2(9) . . ?
 C12 C11 H11 119.9 . . ?
 C11 C12 H12 120.6 . . ?
 C13 C12 C11 118.9(8) . . ?
 C13 C12 H12 120.6 . . ?
 C12 C13 C14 119.0(8) . . ?
 C12 C13 C15 123.7(8) . . ?
 C14 C13 C15 117.3(7) . . ?
 N2 C14 C13 120.1(8) . . ?
 N2 C14 H14 120.0 . . ?
 C13 C14 H14 120.0 . . ?
 N6 C15 C13 120.3(7) . . ?
 N6 C15 H15 119.8 . . ?
 C13 C15 H15 119.8 . . ?
 C17 C16 N7 123.0(8) . . ?
 C17 C16 C20 118.6(8) . . ?
 C20 C16 N7 118.4(8) . . ?
 C16 C17 H17 120.7 . . ?
 C16 C17 C18 118.6(9) . . ?
 C18 C17 H17 120.7 . . ?
 C17 C18 H18 119.6 . . ?
 C19 C18 C17 120.7(10) . . ?
 C19 C18 H18 119.6 . . ?
 N11 C19 C18 118.5(9) . . ?
 N11 C19 H19 120.7 . . ?
 C18 C19 H19 120.7 . . ?
 N11 C20 C16 120.4(8) . . ?
 N11 C20 H20 119.8 . . ?
 C16 C20 H20 119.8 . . ?
 N11 C21 H21A 108.5 . . ?
 N11 C21 H21B 108.5 . . ?
 N11 C21 C22 115.0(8) . . ?
 H21A C21 H21B 107.5 . . ?
 C22 C21 H21A 108.5 . . ?
 C22 C21 H21B 108.5 . . ?
 C23 C22 C21 120.2(13) . . ?
 C23 C22 C27 118.5(9) . . ?
 C27 C22 C21 121.1(13) . . ?
 C22 C23 H23 119.8 . . ?
 C24 C23 C22 120.5(10) . . ?
 C24 C23 H23 119.8 . . ?
 C23 C24 C25 119.5(10) . . ?
 C23 C24 C29 121.4(10) . . ?
 C25 C24 C29 119.0(9) . . ?
 C24 C25 H25 120.3 . . ?
 C26 C25 C24 119.4(9) . . ?
 C26 C25 H25 120.3 . . ?
 C25 C26 C28 120.0(10) . . ?
 C27 C26 C25 121.8(10) . . ?
 C27 C26 C28 118.1(11) . . ?
 C22 C27 H27 119.9 . . ?
 C26 C27 C22 120.3(11) . . ?
 C26 C27 H27 119.9 . . ?
 N12 C28 C26 114.1(7) . . ?
 N12 C28 H28A 108.7 . . ?
 N12 C28 H28B 108.7 . . ?
 C26 C28 H28A 108.7 . . ?
 C26 C28 H28B 108.7 . . ?
 H28A C28 H28B 107.6 . . ?
 N10 C29 C24 114.0(8) . . ?
 N10 C29 H29A 108.7 . . ?
 N10 C29 H29B 108.7 . . ?
 C24 C29 H29A 108.7 . . ?
 C24 C29 H29B 108.7 . . ?
 H29A C29 H29B 107.6 . . ?
 N10 C30 H30 119.1 . . ?
 N10 C30 C31 121.8(13) . . ?
 C31 C30 H30 119.1 . . ?
 C30 C31 H31 121.5 . . ?
 C30 C31 C32 117.0(18) . . ?
 C32 C31 H31 121.5 . . ?
 C31 C32 H32 119.9 . . ?
 C33 C32 C31 120.2(12) . . ?
 C33 C32 H32 119.9 . . ?
 C32 C33 N5 123.3(9) . . ?
 C34 C33 N5 120.3(10) . . ?
 C34 C33 C32 116.3(10) . . ?
 N10 C34 C33 123.4(10) . . ?
 N10 C34 H34 118.3 . . ?
 C33 C34 H34 118.3 . . ?
 N4 C35 H35 120.5 . . ?
 N4 C35 C36 119.1(9) . . ?
 C36 C35 H35 120.5 . . ?
 C37 C36 C35 122.4(9) . . ?
 C37 C36 C40 117.9(9) . . ?
 C40 C36 C35 119.7(9) . . ?
 C36 C37 H37 119.8 . . ?
 C36 C37 C38 120.4(11) . . ?
 C38 C37 H37 119.8 . . ?
 C37 C38 H38 121.0 . . ?
 C39 C38 C37 118.0(12) . . ?
 C39 C38 H38 121.0 . . ?
 N1 C39 C38 120.7(10) . . ?
 N1 C39 H39 119.6 . . ?
 C38 C39 H39 119.6 . . ?
 N1 C40 C36 122.7(9) . . ?
 N1 C40 H40 118.6 . . ?
 C36 C40 H40 118.6 . . ?
 N3 C41 H41 120.0 . . ?
 N3 C41 C42 120.1(9) . . ?
 C42 C41 H41 120.0 . . ?
 C41 C42 H42 120.0 . . ?
 C43 C42 C41 120.0(11) . . ?
 C43 C42 H42 120.0 . . ?
 C42 C43 H43 120.1 . . ?
 C44 C43 C42 119.7(10) . . ?
 C44 C43 H43 120.1 . . ?
 C43 C44 C45 118.5(8) . . ?
 C43 C44 C46 123.4(9) . . ?
 C46 C44 C45 118.1(9) . . ?
 N3 C45 C44 121.5(9) . . ?
 N3 C45 H45 119.2 . . ?
 C44 C45 H45 119.2 . . ?
 N8 C46 C44 119.0(8) . . ?
 N8 C46 H46 120.5 . . ?
 C44 C46 H46 120.5 . . ?
 C48 C47 N9 124.0(9) . . ?
 C48 C47 C51 118.4(9) . . ?
 C51 C47 N9 117.6(9) . . ?
 C47 C48 H48 120.1 . . ?
 C47 C48 C49 119.7(10) . . ?
 C49 C48 H48 120.1 . . ?
 C48 C49 H49 120.0 . . ?
 C50 C49 C48 120.0(10) . . ?
 C50 C49 H49 120.0 . . ?
 N12 C50 C49 119.8(9) . . ?
 N12 C50 H50 120.1 . . ?
 C49 C50 H50 120.1 . . ?
 N12 C51 C47 121.6(9) . . ?
 N12 C51 H51 119.2 . . ?
 C47 C51 H51 119.2 . . ?
 N13 C52 C53 179(2) . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 N14 C54 C55 177(2) . . ?
 C54 C55 H55A 109.5 . . ?
 C54 C55 H55B 109.5 . . ?
 C54 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 F25 P5 F25 180.0(18) 3_766 . ?
 F26 P5 F25 90.5(15) . . ?
 F26 P5 F25 89.5(15) . 3_766 ?
 F26 P5 F25 89.5(15) 3_766 . ?
 F26 P5 F25 90.5(15) 3_766 3_766 ?
 F26 P5 F26 180.0 . 3_766 ?
 F27 P5 F25 85.4(16) 3_766 3_766 ?
 F27 P5 F25 85.4(16) . . ?
 F27 P5 F25 94.6(16) . 3_766 ?
 F27 P5 F25 94.6(16) 3_766 . ?
 F27 P5 F26 88.5(17) 3_766 3_766 ?
 F27 P5 F26 91.5(17) 3_766 . ?
 F27 P5 F26 88.5(17) . . ?
 F27 P5 F26 91.5(17) . 3_766 ?
 F27 P5 F27 180.0 3_766 . ?

_olex2_submission_special_instructions  'No special instructions were received'
