data_2_0m
_audit_creation_date               2024-06-17
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_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           '3(C H2 Cl2), C75 H46 B2 F4 N4'
_chemical_formula_sum              'C78 H52 B2 Cl6 F4 N4'
_chemical_formula_weight           1355.55
_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' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     10.5577(4)
_cell_length_b                     15.7514(5)
_cell_length_c                     20.4910(6)
_cell_angle_alpha                  80.293(2)
_cell_angle_beta                   85.690(2)
_cell_angle_gamma                  71.499(2)
_cell_volume                       3184.39(19)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5999
_cell_measurement_temperature      170
_cell_measurement_theta_max        63.514
_cell_measurement_theta_min        2.990
_shelx_estimated_absorpt_T_max     0.866
_shelx_estimated_absorpt_T_min     0.717
_exptl_absorpt_coefficient_mu      2.968
_exptl_absorpt_correction_T_max    0.7524
_exptl_absorpt_correction_T_min    0.4986
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.6627.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.414
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1392
_exptl_crystal_size_max            0.12
_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    0.0930
_diffrn_reflns_av_unetI/netI       0.1071
_diffrn_reflns_Laue_measured_fraction_full  0.988
_diffrn_reflns_Laue_measured_fraction_max  0.988
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              20727
_diffrn_reflns_point_group_measured_fraction_full  0.988
_diffrn_reflns_point_group_measured_fraction_max  0.988
_diffrn_reflns_theta_full          63.737
_diffrn_reflns_theta_max           63.737
_diffrn_reflns_theta_min           2.188
_diffrn_ambient_temperature        170
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.988
_diffrn_measured_fraction_theta_max  0.988
_diffrn_measurement_device_type    'D8 VENTURE'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.2
_diffrn_source_power               0.06
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6776
_reflns_number_total               10367
_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 V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.892
_refine_diff_density_min           -0.730
_refine_diff_density_rms           0.088
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.006
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       877
_refine_ls_number_reflns           10367
_refine_ls_number_restraints       68
_refine_ls_R_factor_all            0.1191
_refine_ls_R_factor_gt             0.0765
_refine_ls_restrained_S_all        1.013
_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)+(0.1485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1981
_refine_ls_wR_factor_ref           0.2380
_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. Restrained distances
 Cl7-Cl6 \\sim Cl4-Cl5
 with sigma of 0.02
 Cl7-C79 \\sim Cl6-C79
 with sigma of 0.02
3. Rigid bond restraints
 Cl5, C52, Cl7, Cl6, C79, Cl4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl5 \\sim C52 \\sim Cl7 \\sim Cl6 \\sim C79: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(Cl7)=Sof(Cl6)=Sof(C79)=Sof(H79A)=Sof(H79B)=1-FVAR(1)
 Sof(Cl4)=Sof(Cl5)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C53(H53A,H53B), C52(H52A,H52B), C79(H79A,H79B)
6.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C30(H30), C27(H27), C33(H33), C63(H63), C14(H14), C42(H42),
 C70(H70), C65(H65), C11(H11), C68(H68), C71(H71), C9(H9), C2(H2), C74(H74),
 C10(H10), C47(H47), C8(H8), C16(H16), C45(H45), C6(H6), C39(H39), C78(H78),
 C44(H44), C69(H69), C3(H3), C40(H40), C56(H56), C41(H41), C76(H76), C46(H46),
 C58(H58), C5(H5), C4(H4), C75(H75), C77(H77), C57(H57), C24(H24), C23(H23),
 C22(H22)
6.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C19(H19A,H19B,H19C)
;
_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
 Cl1 Cl 0.91233(14) 0.73165(9) 0.72740(7) 0.0645(4) Uani 1 1 d . . . . .
 Cl8 Cl 0.72860(18) 0.06648(12) 0.92148(10) 0.0873(5) Uani 1 1 d . . . . .
 Cl2 Cl 0.97000(19) 0.11539(16) 0.92675(9) 0.0951(6) Uani 1 1 d . . . . .
 Cl3 Cl 0.6799(2) 0.81925(12) 0.64584(11) 0.1040(7) Uani 1 1 d . . . . .
 Cl4 Cl 1.3238(2) 0.37695(17) 0.72364(10) 0.0816(7) Uani 0.822(5) 1 d D U P A
 1
 Cl5 Cl 1.1743(8) 0.4988(5) 0.8134(3) 0.1120(16) Uani 0.822(5) 1 d D U P A 1
 F3 F 0.5891(3) 0.7515(2) 0.50816(13) 0.0571(7) Uani 1 1 d . . . . .
 F4 F 0.2954(3) 0.58679(18) 0.58307(14) 0.0552(7) Uani 1 1 d . . . . .
 F2 F 0.9362(3) 0.20108(18) 0.58555(14) 0.0577(7) Uani 1 1 d . . . . .
 F1 F 1.1604(3) 0.41681(19) 0.56435(16) 0.0652(8) Uani 1 1 d . . . . .
 N3 N 0.4167(3) 0.7069(2) 0.60772(15) 0.0317(7) Uani 1 1 d . . . . .
 N1 N 1.3607(3) 0.0641(2) 0.81243(15) 0.0348(7) Uani 1 1 d . . . . .
 N4 N 0.0823(3) 0.9156(2) 0.72881(16) 0.0325(7) Uani 1 1 d . . . . .
 N2 N 1.0784(3) 0.2846(2) 0.64624(15) 0.0318(7) Uani 1 1 d . . . . .
 C31 C 0.4779(4) 0.6491(2) 0.66469(17) 0.0288(7) Uani 1 1 d . . . . .
 C29 C 0.6612(4) 0.5221(2) 0.71086(18) 0.0299(8) Uani 1 1 d . . . . .
 C49 C 0.9259(4) 0.3499(2) 0.80595(18) 0.0315(8) Uani 1 1 d . . . . .
 H49 H 0.940523 0.331690 0.852094 0.038 Uiso 1 1 calc R U . . .
 C26 C 0.9923(4) 0.3318(2) 0.69259(18) 0.0304(8) Uani 1 1 d . . . . .
 C28 C 0.7863(4) 0.4450(2) 0.71738(18) 0.0291(7) Uani 1 1 d . . . . .
 C30 C 0.5940(4) 0.5770(2) 0.65574(17) 0.0296(7) Uani 1 1 d . . . . .
 H30 H 0.626152 0.565911 0.612425 0.036 Uiso 1 1 calc R U . . .
 C61 C 0.2558(4) 0.8119(2) 0.67073(18) 0.0309(8) Uani 1 1 d . . . . .
 C34 C 0.6123(3) 0.5384(2) 0.77447(17) 0.0286(7) Uani 1 1 d . . . . .
 C35 C 0.7008(4) 0.4692(2) 0.82755(17) 0.0294(7) Uani 1 1 d . . . . .
 C17 C 1.1885(4) 0.2061(2) 0.66240(18) 0.0316(8) Uani 1 1 d . . . . .
 C60 C 0.3181(4) 0.7922(2) 0.60931(19) 0.0336(8) Uani 1 1 d . . . . .
 C36 C 0.7511(4) 0.5077(2) 0.88026(18) 0.0303(8) Uani 1 1 d . . . . .
 C1 C 1.4467(4) -0.0284(2) 0.82920(18) 0.0316(8) Uani 1 1 d . . . . .
 C27 C 0.8746(4) 0.4030(2) 0.67067(18) 0.0313(8) Uani 1 1 d . . . . .
 H27 H 0.857144 0.421172 0.624761 0.038 Uiso 1 1 calc R U . . .
 C15 C 1.3650(4) 0.0794(2) 0.63083(19) 0.0341(8) Uani 1 1 d . . . . .
 C50 C 1.0214(4) 0.3075(2) 0.76131(17) 0.0302(8) Uani 1 1 d . . . . .
 C32 C 0.4249(4) 0.6660(2) 0.72891(18) 0.0299(7) Uani 1 1 d . . . . .
 C37 C 0.7094(4) 0.4757(2) 0.94388(18) 0.0340(8) Uani 1 1 d . . . . .
 C13 C 1.3287(4) 0.0955(2) 0.74560(18) 0.0316(8) Uani 1 1 d . . . . .
 C64 C 0.1909(4) 0.9384(3) 0.55333(19) 0.0359(8) Uani 1 1 d . . . . .
 C43 C 0.6264(4) 0.4098(2) 0.87042(18) 0.0329(8) Uani 1 1 d . . . . .
 C72 C 0.1000(4) 0.8554(2) 0.78839(19) 0.0317(8) Uani 1 1 d . . . . .
 C33 C 0.4983(4) 0.6085(2) 0.78355(18) 0.0298(7) Uani 1 1 d . . . . .
 H33 H 0.468099 0.618667 0.827263 0.036 Uiso 1 1 calc R U . . .
 C63 C 0.1261(4) 0.9599(3) 0.6124(2) 0.0362(8) Uani 1 1 d . . . . .
 H63 H 0.062581 1.017978 0.613618 0.043 Uiso 1 1 calc R U . . .
 C14 C 1.3964(4) 0.0458(2) 0.69669(19) 0.0345(8) Uani 1 1 d . . . . .
 H14 H 1.463575 -0.010558 0.708226 0.041 Uiso 1 1 calc R U . . .
 C12 C 1.2136(4) 0.2019(2) 0.85166(18) 0.0311(8) Uani 1 1 d . . . . .
 C42 C 0.5640(4) 0.3547(3) 0.8500(2) 0.0408(9) Uani 1 1 d . . . . .
 H42 H 0.562761 0.350235 0.804390 0.049 Uiso 1 1 calc R U . . .
 C62 C 0.1537(4) 0.8967(2) 0.67039(19) 0.0319(8) Uani 1 1 d . . . . .
 C70 C 0.0273(4) 0.8234(3) 0.9024(2) 0.0379(9) Uani 1 1 d . . . . .
 H70 H -0.028935 0.842460 0.939026 0.045 Uiso 1 1 calc R U . . .
 C48 C 0.8111(4) 0.4175(2) 0.78504(18) 0.0292(7) Uani 1 1 d . . . . .
 C18 C 1.2230(4) 0.1778(2) 0.73013(18) 0.0308(8) Uani 1 1 d . . . . .
 C38 C 0.6325(4) 0.4150(2) 0.93755(18) 0.0332(8) Uani 1 1 d . . . . .
 C65 C 0.2849(4) 0.8526(3) 0.5509(2) 0.0366(8) Uani 1 1 d . . . . .
 H65 H 0.325172 0.836262 0.509915 0.044 Uiso 1 1 calc R U . . .
 C73 C -0.0356(4) 0.9966(2) 0.72434(19) 0.0337(8) Uani 1 1 d . . . . .
 C67 C 0.2019(4) 0.7701(2) 0.79439(18) 0.0315(8) Uani 1 1 d . . . . .
 C11 C 1.1812(4) 0.2509(2) 0.90520(18) 0.0327(8) Uani 1 1 d . . . . .
 H11 H 1.118819 0.310102 0.898265 0.039 Uiso 1 1 calc R U . . .
 C68 C 0.2055(4) 0.7124(3) 0.85536(19) 0.0354(8) Uani 1 1 d . . . . .
 H68 H 0.268976 0.653543 0.859965 0.043 Uiso 1 1 calc R U . . .
 C71 C 0.0164(4) 0.8807(3) 0.84284(19) 0.0353(8) Uani 1 1 d . . . . .
 H71 H -0.049340 0.938606 0.838649 0.042 Uiso 1 1 calc R U . . .
 C9 C 1.3254(4) 0.1314(3) 0.97809(19) 0.0388(9) Uani 1 1 d . . . . .
 H9 H 1.360624 0.107098 1.020983 0.047 Uiso 1 1 calc R U . . .
 C2 C 1.3887(4) -0.0954(3) 0.8475(2) 0.0431(9) Uani 1 1 d . . . . .
 H2 H 1.294296 -0.081627 0.848373 0.052 Uiso 1 1 calc R U . . .
 C7 C 1.3128(4) 0.1156(2) 0.86380(19) 0.0329(8) Uani 1 1 d . . . . .
 C20 C 1.0476(4) 0.3095(3) 0.57741(18) 0.0354(9) Uani 1 1 d . . . . .
 C74 C -0.1495(4) 0.9940(3) 0.6968(2) 0.0369(8) Uani 1 1 d . . . . .
 H74 H -0.150757 0.940670 0.681386 0.044 Uiso 1 1 calc R U . . .
 C10 C 1.2346(4) 0.2183(3) 0.96680(19) 0.0359(8) Uani 1 1 d . . . . .
 H10 H 1.209917 0.254305 1.001257 0.043 Uiso 1 1 calc R U . . .
 C47 C 0.8327(4) 0.5616(2) 0.8718(2) 0.0369(9) Uani 1 1 d . . . . .
 H47 H 0.860499 0.582876 0.828708 0.044 Uiso 1 1 calc R U . . .
 C54 C 0.4380(4) 0.6736(3) 0.54626(19) 0.0361(8) Uani 1 1 d . . . . .
 C8 C 1.3646(4) 0.0806(3) 0.92739(19) 0.0391(9) Uani 1 1 d . . . . .
 H8 H 1.427018 0.021534 0.935455 0.047 Uiso 1 1 calc R U . . .
 C16 C 1.2603(4) 0.1595(3) 0.61367(18) 0.0346(8) Uani 1 1 d . . . . .
 H16 H 1.238861 0.181556 0.568479 0.042 Uiso 1 1 calc R U . . .
 C45 C 0.8318(5) 0.5551(3) 0.9904(2) 0.0478(11) Uani 1 1 d . . . . .
 H45 H 0.859140 0.572402 1.027887 0.057 Uiso 1 1 calc R U . . .
 C21 C 1.0945(5) 0.3730(3) 0.5360(2) 0.0453(10) Uani 1 1 d . . . . .
 C6 C 1.5840(4) -0.0469(3) 0.8269(2) 0.0395(9) Uani 1 1 d . . . . .
 H6 H 1.622767 0.000490 0.814547 0.047 Uiso 1 1 calc R U . . .
 C39 C 0.5719(5) 0.3650(3) 0.9851(2) 0.0454(10) Uani 1 1 d . . . . .
 H39 H 0.575215 0.368118 1.030784 0.055 Uiso 1 1 calc R U . . .
 C78 C -0.0319(4) 1.0730(3) 0.7470(2) 0.0414(9) Uani 1 1 d . . . . .
 H78 H 0.047091 1.074535 0.765464 0.050 Uiso 1 1 calc R U . . .
 C44 C 0.7496(4) 0.5004(3) 0.9994(2) 0.0426(10) Uani 1 1 d . . . . .
 H44 H 0.721146 0.480065 1.042598 0.051 Uiso 1 1 calc R U . . .
 C25 C 0.9800(4) 0.2639(3) 0.5470(2) 0.0422(10) Uani 1 1 d . . . . .
 C55 C 0.5189(4) 0.6990(3) 0.4955(2) 0.0431(10) Uani 1 1 d . . . . .
 C59 C 0.3686(4) 0.6165(3) 0.5335(2) 0.0429(10) Uani 1 1 d . . . . .
 C69 C 0.1216(4) 0.7369(3) 0.9087(2) 0.0401(9) Uani 1 1 d . . . . .
 H69 H 0.127753 0.695901 0.948951 0.048 Uiso 1 1 calc R U . . .
 C3 C 1.4708(6) -0.1845(3) 0.8648(2) 0.0539(12) Uani 1 1 d . . . . .
 H3 H 1.431865 -0.231643 0.878009 0.065 Uiso 1 1 calc R U . . .
 C40 C 0.5069(5) 0.3107(3) 0.9646(2) 0.0488(11) Uani 1 1 d . . . . .
 H40 H 0.464740 0.276689 0.996483 0.059 Uiso 1 1 calc R U . . .
 C66 C 0.1632(4) 1.0070(3) 0.4912(2) 0.0434(10) Uani 1 1 d . . . . .
 H66A H 0.083087 1.057361 0.498204 0.065 Uiso 1 1 calc R U . . .
 H66B H 0.148851 0.978336 0.454648 0.065 Uiso 1 1 calc R U . . .
 H66C H 0.239564 1.029835 0.480202 0.065 Uiso 1 1 calc R U . . .
 B2 B 0.2949(4) 0.7467(3) 0.7340(2) 0.0295(8) Uani 1 1 d . . . . .
 C19 C 1.4454(4) 0.0301(3) 0.5772(2) 0.0430(10) Uani 1 1 d . . . . .
 H19A H 1.540577 0.019774 0.583242 0.064 Uiso 1 1 calc R U . . .
 H19B H 1.418810 0.066624 0.533904 0.064 Uiso 1 1 calc R U . . .
 H19C H 1.429083 -0.028246 0.579561 0.064 Uiso 1 1 calc R U . . .
 C56 C 0.5259(5) 0.6732(3) 0.4339(2) 0.0558(13) Uani 1 1 d . . . . .
 H56 H 0.581275 0.692109 0.399613 0.067 Uiso 1 1 calc R U . . .
 C41 C 0.5026(4) 0.3054(3) 0.8976(2) 0.0474(10) Uani 1 1 d . . . . .
 H41 H 0.457502 0.267897 0.884256 0.057 Uiso 1 1 calc R U . . .
 C76 C -0.2597(5) 1.1465(3) 0.7154(2) 0.0487(11) Uani 1 1 d . . . . .
 H76 H -0.337146 1.198101 0.712816 0.058 Uiso 1 1 calc R U . . .
 C46 C 0.8743(4) 0.5848(3) 0.9281(2) 0.0441(10) Uani 1 1 d . . . . .
 H46 H 0.932117 0.621119 0.923183 0.053 Uiso 1 1 calc R U . . .
 C58 C 0.3748(6) 0.5893(3) 0.4726(2) 0.0566(12) Uani 1 1 d . . . . .
 H58 H 0.326838 0.550176 0.465094 0.068 Uiso 1 1 calc R U . . .
 C5 C 1.6649(5) -0.1372(3) 0.8433(2) 0.0509(11) Uani 1 1 d . . . . .
 H5 H 1.759405 -0.151796 0.840784 0.061 Uiso 1 1 calc R U . . .
 C4 C 1.6067(5) -0.2044(3) 0.8629(2) 0.0529(12) Uani 1 1 d . . . . .
 H4 H 1.661346 -0.265163 0.875307 0.064 Uiso 1 1 calc R U . . .
 C75 C -0.2624(4) 1.0700(3) 0.6917(2) 0.0466(10) Uani 1 1 d . . . . .
 H75 H -0.340757 1.069286 0.672151 0.056 Uiso 1 1 calc R U . . .
 C77 C -0.1466(5) 1.1484(3) 0.7424(2) 0.0498(11) Uani 1 1 d . . . . .
 H77 H -0.145809 1.201559 0.758209 0.060 Uiso 1 1 calc R U . . .
 B1 B 1.1520(4) 0.2313(3) 0.7827(2) 0.0314(9) Uani 1 1 d . . . . .
 C57 C 0.4519(6) 0.6201(4) 0.4229(2) 0.0601(13) Uani 1 1 d . . . . .
 H57 H 0.453686 0.604009 0.380073 0.072 Uiso 1 1 calc R U . . .
 C24 C 0.9612(5) 0.2795(4) 0.4796(2) 0.0581(13) Uani 1 1 d . . . . .
 H24 H 0.916819 0.246490 0.460185 0.070 Uiso 1 1 calc R U . . .
 C23 C 1.0078(6) 0.3435(4) 0.4416(2) 0.0646(15) Uani 1 1 d . . . . .
 H23 H 0.994094 0.355458 0.395249 0.077 Uiso 1 1 calc R U . . .
 C51 C 0.7574(6) 0.7276(4) 0.7041(3) 0.0638(13) Uani 1 1 d . . . . .
 H51A H 0.771428 0.670995 0.685662 0.077 Uiso 1 1 calc R U . . .
 H51B H 0.698218 0.726358 0.743807 0.077 Uiso 1 1 calc R U . . .
 C22 C 1.0731(5) 0.3906(4) 0.4680(2) 0.0617(16) Uani 1 1 d . . . . .
 H22 H 1.103993 0.435205 0.440482 0.074 Uiso 1 1 calc R U . . .
 C53 C 0.8145(7) 0.1155(7) 0.9631(5) 0.101(2) Uani 1 1 d . . . . .
 H53A H 0.828125 0.082845 1.008984 0.121 Uiso 1 1 calc R U . . .
 H53B H 0.759408 0.178842 0.965438 0.121 Uiso 1 1 calc R U . . .
 C52 C 1.2752(12) 0.4889(7) 0.7418(5) 0.0966(18) Uani 0.822(5) 1 d . U P A 1
 H52A H 1.355823 0.505702 0.747932 0.116 Uiso 0.822(5) 1 calc R U P A 1
 H52B H 1.225750 0.531259 0.704098 0.116 Uiso 0.822(5) 1 calc R U P A 1
 Cl7 Cl 1.2339(16) 0.4440(10) 0.6949(6) 0.109(3) Uani 0.178(5) 1 d D U P A 2
 Cl6 Cl 1.180(3) 0.496(2) 0.8247(10) 0.082(3) Uani 0.178(5) 1 d D U P A 2
 C79 C 1.160(6) 0.523(3) 0.7435(13) 0.095(3) Uani 0.178(5) 1 d D U P A 2
 H79A H 1.192064 0.575822 0.728182 0.114 Uiso 0.178(5) 1 calc R U P A 2
 H79B H 1.062766 0.543345 0.735429 0.114 Uiso 0.178(5) 1 calc R U P A 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
 Cl1 C51 1.761(6) . ?
 Cl8 C53 1.710(8) . ?
 Cl2 C53 1.751(8) . ?
 Cl3 C51 1.730(6) . ?
 Cl4 C52 1.769(11) . ?
 Cl5 C52 1.746(11) . ?
 F3 C55 1.339(6) . ?
 F4 C59 1.342(5) . ?
 F2 C25 1.338(5) . ?
 F1 C21 1.341(6) . ?
 N3 C31 1.411(5) . ?
 N3 C60 1.419(5) . ?
 N3 C54 1.420(5) . ?
 N1 C1 1.450(4) . ?
 N1 C13 1.403(5) . ?
 N1 C7 1.403(5) . ?
 N4 C72 1.399(5) . ?
 N4 C62 1.390(5) . ?
 N4 C73 1.468(5) . ?
 N2 C26 1.400(5) . ?
 N2 C17 1.414(5) . ?
 N2 C20 1.432(5) . ?
 C31 C30 1.408(5) . ?
 C31 C32 1.424(5) . ?
 C29 C28 1.479(5) . ?
 C29 C30 1.389(5) . ?
 C29 C34 1.400(5) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.393(6) . ?
 C49 C48 1.375(5) . ?
 C26 C27 1.426(5) . ?
 C26 C50 1.426(5) . ?
 C28 C27 1.383(6) . ?
 C28 C48 1.399(5) . ?
 C30 H30 0.9500 . ?
 C61 C60 1.411(6) . ?
 C61 C62 1.425(5) . ?
 C61 B2 1.507(5) . ?
 C34 C35 1.533(5) . ?
 C34 C33 1.377(5) . ?
 C35 C36 1.526(5) . ?
 C35 C43 1.533(5) . ?
 C35 C48 1.504(5) . ?
 C17 C18 1.422(5) . ?
 C17 C16 1.375(6) . ?
 C60 C65 1.389(5) . ?
 C36 C37 1.408(5) . ?
 C36 C47 1.372(6) . ?
 C1 C2 1.368(6) . ?
 C1 C6 1.384(6) . ?
 C27 H27 0.9500 . ?
 C15 C14 1.388(6) . ?
 C15 C16 1.401(5) . ?
 C15 C19 1.503(6) . ?
 C50 B1 1.548(5) . ?
 C32 C33 1.420(5) . ?
 C32 B2 1.558(5) . ?
 C37 C38 1.463(6) . ?
 C37 C44 1.397(6) . ?
 C13 C14 1.389(6) . ?
 C13 C18 1.422(5) . ?
 C64 C63 1.385(6) . ?
 C64 C65 1.405(6) . ?
 C64 C66 1.506(5) . ?
 C43 C42 1.375(6) . ?
 C43 C38 1.399(5) . ?
 C72 C67 1.423(5) . ?
 C72 C71 1.401(6) . ?
 C33 H33 0.9500 . ?
 C63 H63 0.9500 . ?
 C63 C62 1.398(5) . ?
 C14 H14 0.9500 . ?
 C12 C11 1.407(6) . ?
 C12 C7 1.424(5) . ?
 C12 B1 1.536(6) . ?
 C42 H42 0.9500 . ?
 C42 C41 1.393(6) . ?
 C70 H70 0.9500 . ?
 C70 C71 1.379(6) . ?
 C70 C69 1.401(6) . ?
 C18 B1 1.490(6) . ?
 C38 C39 1.395(6) . ?
 C65 H65 0.9500 . ?
 C73 C74 1.382(6) . ?
 C73 C78 1.373(6) . ?
 C67 C68 1.411(5) . ?
 C67 B2 1.539(6) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.371(5) . ?
 C68 H68 0.9500 . ?
 C68 C69 1.382(6) . ?
 C71 H71 0.9500 . ?
 C9 H9 0.9500 . ?
 C9 C10 1.392(6) . ?
 C9 C8 1.377(6) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.398(6) . ?
 C7 C8 1.405(5) . ?
 C20 C21 1.390(6) . ?
 C20 C25 1.399(7) . ?
 C74 H74 0.9500 . ?
 C74 C75 1.391(6) . ?
 C10 H10 0.9500 . ?
 C47 H47 0.9500 . ?
 C47 C46 1.407(6) . ?
 C54 C55 1.383(6) . ?
 C54 C59 1.392(6) . ?
 C8 H8 0.9500 . ?
 C16 H16 0.9500 . ?
 C45 H45 0.9500 . ?
 C45 C44 1.388(7) . ?
 C45 C46 1.376(7) . ?
 C21 C22 1.395(7) . ?
 C6 H6 0.9500 . ?
 C6 C5 1.407(6) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.384(7) . ?
 C78 H78 0.9500 . ?
 C78 C77 1.398(6) . ?
 C44 H44 0.9500 . ?
 C25 C24 1.378(6) . ?
 C55 C56 1.381(7) . ?
 C59 C58 1.375(7) . ?
 C69 H69 0.9500 . ?
 C3 H3 0.9500 . ?
 C3 C4 1.366(8) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.394(7) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C56 H56 0.9500 . ?
 C56 C57 1.366(8) . ?
 C41 H41 0.9500 . ?
 C76 H76 0.9500 . ?
 C76 C75 1.381(7) . ?
 C76 C77 1.364(7) . ?
 C46 H46 0.9500 . ?
 C58 H58 0.9500 . ?
 C58 C57 1.377(8) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.376(8) . ?
 C4 H4 0.9500 . ?
 C75 H75 0.9500 . ?
 C77 H77 0.9500 . ?
 C57 H57 0.9500 . ?
 C24 H24 0.9500 . ?
 C24 C23 1.363(9) . ?
 C23 H23 0.9500 . ?
 C23 C22 1.354(9) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C22 H22 0.9500 . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 Cl7 C79 1.68(3) . ?
 Cl6 C79 1.66(3) . ?
 C79 H79A 0.9900 . ?
 C79 H79B 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C31 N3 C60 123.7(3) . . ?
 C31 N3 C54 119.0(3) . . ?
 C60 N3 C54 116.5(3) . . ?
 C13 N1 C1 117.4(3) . . ?
 C7 N1 C1 118.3(3) . . ?
 C7 N1 C13 124.3(3) . . ?
 C72 N4 C73 117.3(3) . . ?
 C62 N4 C72 124.5(3) . . ?
 C62 N4 C73 117.2(3) . . ?
 C26 N2 C17 124.7(3) . . ?
 C26 N2 C20 119.4(3) . . ?
 C17 N2 C20 115.5(3) . . ?
 N3 C31 C32 120.3(3) . . ?
 C30 C31 N3 117.9(3) . . ?
 C30 C31 C32 121.8(3) . . ?
 C30 C29 C28 131.8(4) . . ?
 C30 C29 C34 119.9(3) . . ?
 C34 C29 C28 108.3(3) . . ?
 C50 C49 H49 119.1 . . ?
 C48 C49 H49 119.1 . . ?
 C48 C49 C50 121.8(3) . . ?
 N2 C26 C27 119.6(3) . . ?
 N2 C26 C50 120.0(3) . . ?
 C27 C26 C50 120.5(3) . . ?
 C27 C28 C29 131.9(3) . . ?
 C27 C28 C48 120.6(3) . . ?
 C48 C28 C29 107.5(3) . . ?
 C31 C30 H30 120.3 . . ?
 C29 C30 C31 119.3(3) . . ?
 C29 C30 H30 120.3 . . ?
 C60 C61 C62 117.0(3) . . ?
 C60 C61 B2 121.8(3) . . ?
 C62 C61 B2 121.2(3) . . ?
 C29 C34 C35 110.9(3) . . ?
 C33 C34 C29 121.1(3) . . ?
 C33 C34 C35 128.0(3) . . ?
 C36 C35 C34 116.3(3) . . ?
 C36 C35 C43 101.2(3) . . ?
 C43 C35 C34 112.5(3) . . ?
 C48 C35 C34 100.7(3) . . ?
 C48 C35 C36 113.3(3) . . ?
 C48 C35 C43 113.4(3) . . ?
 N2 C17 C18 118.0(3) . . ?
 C16 C17 N2 120.6(3) . . ?
 C16 C17 C18 121.4(3) . . ?
 C61 C60 N3 118.2(3) . . ?
 C65 C60 N3 119.4(4) . . ?
 C65 C60 C61 122.3(3) . . ?
 C37 C36 C35 110.6(3) . . ?
 C47 C36 C35 128.2(3) . . ?
 C47 C36 C37 121.1(4) . . ?
 C2 C1 N1 118.5(3) . . ?
 C2 C1 C6 121.7(3) . . ?
 C6 C1 N1 119.8(3) . . ?
 C26 C27 H27 120.6 . . ?
 C28 C27 C26 118.9(3) . . ?
 C28 C27 H27 120.6 . . ?
 C14 C15 C16 120.7(4) . . ?
 C14 C15 C19 119.8(3) . . ?
 C16 C15 C19 119.5(3) . . ?
 C49 C50 C26 117.7(3) . . ?
 C49 C50 B1 123.4(3) . . ?
 C26 C50 B1 118.7(3) . . ?
 C31 C32 B2 118.2(3) . . ?
 C33 C32 C31 116.6(3) . . ?
 C33 C32 B2 125.2(3) . . ?
 C36 C37 C38 108.7(3) . . ?
 C44 C37 C36 119.5(4) . . ?
 C44 C37 C38 131.7(4) . . ?
 N1 C13 C18 118.0(3) . . ?
 C14 C13 N1 120.5(3) . . ?
 C14 C13 C18 121.5(3) . . ?
 C63 C64 C65 120.4(3) . . ?
 C63 C64 C66 120.4(4) . . ?
 C65 C64 C66 119.2(4) . . ?
 C42 C43 C35 127.8(4) . . ?
 C42 C43 C38 121.4(4) . . ?
 C38 C43 C35 110.7(3) . . ?
 N4 C72 C67 121.1(3) . . ?
 N4 C72 C71 118.9(3) . . ?
 C71 C72 C67 120.0(3) . . ?
 C34 C33 C32 121.4(3) . . ?
 C34 C33 H33 119.3 . . ?
 C32 C33 H33 119.3 . . ?
 C64 C63 H63 119.8 . . ?
 C64 C63 C62 120.4(4) . . ?
 C62 C63 H63 119.8 . . ?
 C15 C14 C13 119.4(3) . . ?
 C15 C14 H14 120.3 . . ?
 C13 C14 H14 120.3 . . ?
 C11 C12 C7 115.7(3) . . ?
 C11 C12 B1 126.8(3) . . ?
 C7 C12 B1 117.4(3) . . ?
 C43 C42 H42 120.7 . . ?
 C43 C42 C41 118.6(4) . . ?
 C41 C42 H42 120.7 . . ?
 N4 C62 C61 118.8(3) . . ?
 N4 C62 C63 120.6(3) . . ?
 C63 C62 C61 120.6(4) . . ?
 C71 C70 H70 120.1 . . ?
 C71 C70 C69 119.8(4) . . ?
 C69 C70 H70 120.1 . . ?
 C49 C48 C28 120.4(3) . . ?
 C49 C48 C35 127.3(3) . . ?
 C28 C48 C35 112.3(3) . . ?
 C17 C18 B1 121.9(3) . . ?
 C13 C18 C17 116.9(3) . . ?
 C13 C18 B1 121.2(3) . . ?
 C43 C38 C37 108.8(3) . . ?
 C39 C38 C37 131.4(4) . . ?
 C39 C38 C43 119.8(4) . . ?
 C60 C65 C64 119.0(4) . . ?
 C60 C65 H65 120.5 . . ?
 C64 C65 H65 120.5 . . ?
 C74 C73 N4 118.4(3) . . ?
 C78 C73 N4 120.5(4) . . ?
 C78 C73 C74 121.1(4) . . ?
 C72 C67 B2 118.2(3) . . ?
 C68 C67 C72 116.3(4) . . ?
 C68 C67 B2 125.5(3) . . ?
 C12 C11 H11 118.1 . . ?
 C10 C11 C12 123.8(3) . . ?
 C10 C11 H11 118.1 . . ?
 C67 C68 H68 118.3 . . ?
 C69 C68 C67 123.5(3) . . ?
 C69 C68 H68 118.3 . . ?
 C72 C71 H71 119.3 . . ?
 C70 C71 C72 121.5(4) . . ?
 C70 C71 H71 119.3 . . ?
 C10 C9 H9 119.8 . . ?
 C8 C9 H9 119.8 . . ?
 C8 C9 C10 120.3(4) . . ?
 C1 C2 H2 120.6 . . ?
 C1 C2 C3 118.9(4) . . ?
 C3 C2 H2 120.6 . . ?
 N1 C7 C12 120.6(3) . . ?
 N1 C7 C8 118.9(3) . . ?
 C8 C7 C12 120.6(4) . . ?
 C21 C20 N2 122.2(4) . . ?
 C21 C20 C25 116.3(4) . . ?
 C25 C20 N2 121.2(3) . . ?
 C73 C74 H74 120.2 . . ?
 C73 C74 C75 119.6(4) . . ?
 C75 C74 H74 120.2 . . ?
 C11 C10 C9 119.0(4) . . ?
 C11 C10 H10 120.5 . . ?
 C9 C10 H10 120.5 . . ?
 C36 C47 H47 120.6 . . ?
 C36 C47 C46 118.8(4) . . ?
 C46 C47 H47 120.6 . . ?
 C55 C54 N3 123.5(4) . . ?
 C55 C54 C59 116.8(4) . . ?
 C59 C54 N3 119.5(4) . . ?
 C9 C8 C7 120.4(3) . . ?
 C9 C8 H8 119.8 . . ?
 C7 C8 H8 119.8 . . ?
 C17 C16 C15 119.8(3) . . ?
 C17 C16 H16 120.1 . . ?
 C15 C16 H16 120.1 . . ?
 C44 C45 H45 119.4 . . ?
 C46 C45 H45 119.4 . . ?
 C46 C45 C44 121.2(4) . . ?
 F1 C21 C20 117.1(4) . . ?
 F1 C21 C22 121.6(4) . . ?
 C20 C21 C22 121.3(5) . . ?
 C1 C6 H6 120.7 . . ?
 C1 C6 C5 118.6(4) . . ?
 C5 C6 H6 120.7 . . ?
 C38 C39 H39 120.5 . . ?
 C40 C39 C38 118.9(4) . . ?
 C40 C39 H39 120.5 . . ?
 C73 C78 H78 120.6 . . ?
 C73 C78 C77 118.7(4) . . ?
 C77 C78 H78 120.6 . . ?
 C37 C44 H44 120.5 . . ?
 C45 C44 C37 118.9(4) . . ?
 C45 C44 H44 120.5 . . ?
 F2 C25 C20 117.5(3) . . ?
 F2 C25 C24 119.8(5) . . ?
 C24 C25 C20 122.6(5) . . ?
 F3 C55 C54 117.1(4) . . ?
 F3 C55 C56 120.8(4) . . ?
 C56 C55 C54 122.0(5) . . ?
 F4 C59 C54 117.9(4) . . ?
 F4 C59 C58 119.9(4) . . ?
 C58 C59 C54 122.2(4) . . ?
 C70 C69 H69 120.6 . . ?
 C68 C69 C70 118.7(3) . . ?
 C68 C69 H69 120.6 . . ?
 C2 C3 H3 119.7 . . ?
 C4 C3 C2 120.5(4) . . ?
 C4 C3 H3 119.7 . . ?
 C39 C40 H40 119.6 . . ?
 C39 C40 C41 120.7(4) . . ?
 C41 C40 H40 119.6 . . ?
 C64 C66 H66A 109.5 . . ?
 C64 C66 H66B 109.5 . . ?
 C64 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C61 B2 C32 115.0(3) . . ?
 C61 B2 C67 115.5(3) . . ?
 C67 B2 C32 129.5(3) . . ?
 C15 C19 H19A 109.5 . . ?
 C15 C19 H19B 109.5 . . ?
 C15 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C55 C56 H56 120.5 . . ?
 C57 C56 C55 119.0(5) . . ?
 C57 C56 H56 120.5 . . ?
 C42 C41 C40 120.5(4) . . ?
 C42 C41 H41 119.7 . . ?
 C40 C41 H41 119.7 . . ?
 C75 C76 H76 119.8 . . ?
 C77 C76 H76 119.8 . . ?
 C77 C76 C75 120.5(4) . . ?
 C47 C46 H46 119.8 . . ?
 C45 C46 C47 120.3(4) . . ?
 C45 C46 H46 119.8 . . ?
 C59 C58 H58 120.7 . . ?
 C59 C58 C57 118.6(5) . . ?
 C57 C58 H58 120.7 . . ?
 C6 C5 H5 120.1 . . ?
 C4 C5 C6 119.8(4) . . ?
 C4 C5 H5 120.1 . . ?
 C3 C4 C5 120.5(4) . . ?
 C3 C4 H4 119.7 . . ?
 C5 C4 H4 119.7 . . ?
 C74 C75 H75 120.3 . . ?
 C76 C75 C74 119.5(4) . . ?
 C76 C75 H75 120.3 . . ?
 C78 C77 H77 119.7 . . ?
 C76 C77 C78 120.7(4) . . ?
 C76 C77 H77 119.7 . . ?
 C12 B1 C50 128.2(4) . . ?
 C18 B1 C50 115.3(3) . . ?
 C18 B1 C12 116.4(3) . . ?
 C56 C57 C58 121.2(4) . . ?
 C56 C57 H57 119.4 . . ?
 C58 C57 H57 119.4 . . ?
 C25 C24 H24 120.8 . . ?
 C23 C24 C25 118.4(5) . . ?
 C23 C24 H24 120.8 . . ?
 C24 C23 H23 119.0 . . ?
 C22 C23 C24 121.9(5) . . ?
 C22 C23 H23 119.0 . . ?
 Cl1 C51 H51A 109.1 . . ?
 Cl1 C51 H51B 109.1 . . ?
 Cl3 C51 Cl1 112.3(3) . . ?
 Cl3 C51 H51A 109.1 . . ?
 Cl3 C51 H51B 109.1 . . ?
 H51A C51 H51B 107.9 . . ?
 C21 C22 H22 120.3 . . ?
 C23 C22 C21 119.4(5) . . ?
 C23 C22 H22 120.3 . . ?
 Cl8 C53 Cl2 113.9(4) . . ?
 Cl8 C53 H53A 108.8 . . ?
 Cl8 C53 H53B 108.8 . . ?
 Cl2 C53 H53A 108.8 . . ?
 Cl2 C53 H53B 108.8 . . ?
 H53A C53 H53B 107.7 . . ?
 Cl4 C52 H52A 109.4 . . ?
 Cl4 C52 H52B 109.4 . . ?
 Cl5 C52 Cl4 111.0(5) . . ?
 Cl5 C52 H52A 109.4 . . ?
 Cl5 C52 H52B 109.4 . . ?
 H52A C52 H52B 108.0 . . ?
 Cl7 C79 H79A 107.6 . . ?
 Cl7 C79 H79B 107.6 . . ?
 Cl6 C79 Cl7 119(3) . . ?
 Cl6 C79 H79A 107.6 . . ?
 Cl6 C79 H79B 107.6 . . ?
 H79A C79 H79B 107.0 . . ?

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
 F3 C55 C56 C57 -179.5(4) . . . . ?
 F4 C59 C58 C57 -179.3(4) . . . . ?
 F2 C25 C24 C23 -179.5(4) . . . . ?
 F1 C21 C22 C23 179.0(4) . . . . ?
 N3 C31 C30 C29 176.2(3) . . . . ?
 N3 C31 C32 C33 -175.5(3) . . . . ?
 N3 C31 C32 B2 2.8(5) . . . . ?
 N3 C60 C65 C64 -177.5(4) . . . . ?
 N3 C54 C55 F3 6.1(6) . . . . ?
 N3 C54 C55 C56 -172.7(4) . . . . ?
 N3 C54 C59 F4 -7.5(5) . . . . ?
 N3 C54 C59 C58 173.4(4) . . . . ?
 N1 C1 C2 C3 -178.9(4) . . . . ?
 N1 C1 C6 C5 -179.9(4) . . . . ?
 N1 C13 C14 C15 -178.5(4) . . . . ?
 N1 C13 C18 C17 -177.2(3) . . . . ?
 N1 C13 C18 B1 2.6(5) . . . . ?
 N1 C7 C8 C9 176.3(4) . . . . ?
 N4 C72 C67 C68 -176.2(3) . . . . ?
 N4 C72 C67 B2 1.6(5) . . . . ?
 N4 C72 C71 C70 178.6(4) . . . . ?
 N4 C73 C74 C75 -179.7(4) . . . . ?
 N4 C73 C78 C77 -179.4(4) . . . . ?
 N2 C26 C27 C28 175.9(3) . . . . ?
 N2 C26 C50 C49 -173.4(3) . . . . ?
 N2 C26 C50 B1 2.5(5) . . . . ?
 N2 C17 C18 C13 176.2(3) . . . . ?
 N2 C17 C18 B1 -3.7(5) . . . . ?
 N2 C17 C16 C15 -177.0(3) . . . . ?
 N2 C20 C21 F1 -6.0(6) . . . . ?
 N2 C20 C21 C22 174.4(4) . . . . ?
 N2 C20 C25 F2 5.0(5) . . . . ?
 N2 C20 C25 C24 -173.0(4) . . . . ?
 C31 N3 C60 C61 -14.8(5) . . . . ?
 C31 N3 C60 C65 166.0(4) . . . . ?
 C31 N3 C54 C55 -106.6(4) . . . . ?
 C31 N3 C54 C59 77.6(5) . . . . ?
 C31 C32 C33 C34 -2.0(5) . . . . ?
 C31 C32 B2 C61 -13.6(5) . . . . ?
 C31 C32 B2 C67 167.4(4) . . . . ?
 C29 C28 C27 C26 176.8(4) . . . . ?
 C29 C28 C48 C49 -176.2(3) . . . . ?
 C29 C28 C48 C35 4.0(4) . . . . ?
 C29 C34 C35 C36 127.4(3) . . . . ?
 C29 C34 C35 C43 -116.5(3) . . . . ?
 C29 C34 C35 C48 4.5(4) . . . . ?
 C29 C34 C33 C32 1.0(5) . . . . ?
 C49 C50 B1 C12 -12.9(6) . . . . ?
 C49 C50 B1 C18 164.2(3) . . . . ?
 C26 N2 C17 C18 -6.7(5) . . . . ?
 C26 N2 C17 C16 174.0(4) . . . . ?
 C26 N2 C20 C21 91.2(5) . . . . ?
 C26 N2 C20 C25 -95.6(4) . . . . ?
 C26 C50 B1 C12 171.4(4) . . . . ?
 C26 C50 B1 C18 -11.5(5) . . . . ?
 C28 C29 C30 C31 -177.1(4) . . . . ?
 C28 C29 C34 C35 -2.4(4) . . . . ?
 C28 C29 C34 C33 178.0(3) . . . . ?
 C30 C31 C32 C33 2.4(5) . . . . ?
 C30 C31 C32 B2 -179.2(3) . . . . ?
 C30 C29 C28 C27 -0.8(7) . . . . ?
 C30 C29 C28 C48 177.0(4) . . . . ?
 C30 C29 C34 C35 179.3(3) . . . . ?
 C30 C29 C34 C33 -0.2(5) . . . . ?
 C61 C60 C65 C64 3.3(6) . . . . ?
 C34 C29 C28 C27 -178.8(4) . . . . ?
 C34 C29 C28 C48 -0.9(4) . . . . ?
 C34 C29 C30 C31 0.6(5) . . . . ?
 C34 C35 C36 C37 121.5(3) . . . . ?
 C34 C35 C36 C47 -62.4(5) . . . . ?
 C34 C35 C43 C42 58.0(5) . . . . ?
 C34 C35 C43 C38 -124.3(3) . . . . ?
 C34 C35 C48 C49 175.0(4) . . . . ?
 C34 C35 C48 C28 -5.2(4) . . . . ?
 C35 C34 C33 C32 -178.5(3) . . . . ?
 C35 C36 C37 C38 0.6(4) . . . . ?
 C35 C36 C37 C44 177.5(3) . . . . ?
 C35 C36 C47 C46 -175.8(3) . . . . ?
 C35 C43 C42 C41 179.4(4) . . . . ?
 C35 C43 C38 C37 -0.3(4) . . . . ?
 C35 C43 C38 C39 -179.3(3) . . . . ?
 C17 N2 C26 C27 -171.8(3) . . . . ?
 C17 N2 C26 C50 7.2(6) . . . . ?
 C17 N2 C20 C21 -95.6(4) . . . . ?
 C17 N2 C20 C25 77.6(5) . . . . ?
 C17 C18 B1 C50 12.2(5) . . . . ?
 C17 C18 B1 C12 -170.3(3) . . . . ?
 C60 N3 C31 C30 -165.9(3) . . . . ?
 C60 N3 C31 C32 12.1(5) . . . . ?
 C60 N3 C54 C55 82.9(5) . . . . ?
 C60 N3 C54 C59 -93.0(4) . . . . ?
 C60 C61 C62 N4 174.8(3) . . . . ?
 C60 C61 C62 C63 -5.5(5) . . . . ?
 C60 C61 B2 C32 11.2(5) . . . . ?
 C60 C61 B2 C67 -169.6(3) . . . . ?
 C36 C35 C43 C42 -177.1(4) . . . . ?
 C36 C35 C43 C38 0.6(4) . . . . ?
 C36 C35 C48 C49 50.1(5) . . . . ?
 C36 C35 C48 C28 -130.1(3) . . . . ?
 C36 C37 C38 C43 -0.2(4) . . . . ?
 C36 C37 C38 C39 178.7(4) . . . . ?
 C36 C37 C44 C45 -1.0(6) . . . . ?
 C36 C47 C46 C45 -1.2(6) . . . . ?
 C1 N1 C13 C14 -11.6(5) . . . . ?
 C1 N1 C13 C18 166.6(3) . . . . ?
 C1 N1 C7 C12 -171.1(3) . . . . ?
 C1 N1 C7 C8 9.1(5) . . . . ?
 C1 C2 C3 C4 -0.6(7) . . . . ?
 C1 C6 C5 C4 -1.9(6) . . . . ?
 C27 C26 C50 C49 5.5(5) . . . . ?
 C27 C26 C50 B1 -178.5(3) . . . . ?
 C27 C28 C48 C49 2.0(5) . . . . ?
 C27 C28 C48 C35 -177.8(3) . . . . ?
 C50 C49 C48 C28 0.7(6) . . . . ?
 C50 C49 C48 C35 -179.5(4) . . . . ?
 C50 C26 C27 C28 -3.0(5) . . . . ?
 C32 C31 C30 C29 -1.8(5) . . . . ?
 C37 C36 C47 C46 -0.1(5) . . . . ?
 C37 C38 C39 C40 -178.6(4) . . . . ?
 C13 N1 C1 C2 -92.3(4) . . . . ?
 C13 N1 C1 C6 88.1(5) . . . . ?
 C13 N1 C7 C12 7.4(6) . . . . ?
 C13 N1 C7 C8 -172.4(4) . . . . ?
 C13 C18 B1 C50 -167.7(3) . . . . ?
 C13 C18 B1 C12 9.8(5) . . . . ?
 C64 C63 C62 N4 -175.5(4) . . . . ?
 C64 C63 C62 C61 4.8(6) . . . . ?
 C43 C35 C36 C37 -0.7(4) . . . . ?
 C43 C35 C36 C47 175.3(3) . . . . ?
 C43 C35 C48 C49 -64.5(5) . . . . ?
 C43 C35 C48 C28 115.3(3) . . . . ?
 C43 C42 C41 C40 -1.3(6) . . . . ?
 C43 C38 C39 C40 0.2(6) . . . . ?
 C72 N4 C62 C61 -2.5(6) . . . . ?
 C72 N4 C62 C63 177.8(4) . . . . ?
 C72 N4 C73 C74 -94.9(4) . . . . ?
 C72 N4 C73 C78 85.2(4) . . . . ?
 C72 C67 C68 C69 -3.7(6) . . . . ?
 C72 C67 B2 C61 -8.4(5) . . . . ?
 C72 C67 B2 C32 170.6(4) . . . . ?
 C33 C34 C35 C36 -53.1(5) . . . . ?
 C33 C34 C35 C43 62.9(5) . . . . ?
 C33 C34 C35 C48 -176.0(4) . . . . ?
 C33 C32 B2 C61 164.6(4) . . . . ?
 C33 C32 B2 C67 -14.4(6) . . . . ?
 C63 C64 C65 C60 -4.1(6) . . . . ?
 C14 C15 C16 C17 0.7(6) . . . . ?
 C14 C13 C18 C17 1.0(5) . . . . ?
 C14 C13 C18 B1 -179.2(4) . . . . ?
 C12 C11 C10 C9 -0.5(6) . . . . ?
 C12 C7 C8 C9 -3.5(6) . . . . ?
 C42 C43 C38 C37 177.6(3) . . . . ?
 C42 C43 C38 C39 -1.5(6) . . . . ?
 C62 N4 C72 C67 4.3(6) . . . . ?
 C62 N4 C72 C71 -176.4(4) . . . . ?
 C62 N4 C73 C74 73.9(4) . . . . ?
 C62 N4 C73 C78 -106.0(4) . . . . ?
 C62 C61 C60 N3 -177.8(3) . . . . ?
 C62 C61 C60 C65 1.4(6) . . . . ?
 C62 C61 B2 C32 -168.8(3) . . . . ?
 C62 C61 B2 C67 10.4(5) . . . . ?
 C48 C49 C50 C26 -4.4(5) . . . . ?
 C48 C49 C50 B1 179.9(3) . . . . ?
 C48 C28 C27 C26 -0.8(5) . . . . ?
 C48 C35 C36 C37 -122.5(3) . . . . ?
 C48 C35 C36 C47 53.6(5) . . . . ?
 C48 C35 C43 C42 -55.4(5) . . . . ?
 C48 C35 C43 C38 122.3(3) . . . . ?
 C18 C17 C16 C15 3.8(6) . . . . ?
 C18 C13 C14 C15 3.3(6) . . . . ?
 C38 C37 C44 C45 175.1(4) . . . . ?
 C38 C43 C42 C41 2.0(6) . . . . ?
 C38 C39 C40 C41 0.4(7) . . . . ?
 C65 C64 C63 C62 0.2(6) . . . . ?
 C73 N4 C72 C67 172.2(3) . . . . ?
 C73 N4 C72 C71 -8.4(5) . . . . ?
 C73 N4 C62 C61 -170.5(3) . . . . ?
 C73 N4 C62 C63 9.8(5) . . . . ?
 C73 C74 C75 C76 -1.1(6) . . . . ?
 C73 C78 C77 C76 -0.5(7) . . . . ?
 C67 C72 C71 C70 -2.0(6) . . . . ?
 C67 C68 C69 C70 0.2(6) . . . . ?
 C11 C12 C7 N1 -174.7(3) . . . . ?
 C11 C12 C7 C8 5.1(5) . . . . ?
 C11 C12 B1 C50 -16.0(6) . . . . ?
 C11 C12 B1 C18 166.9(4) . . . . ?
 C68 C67 B2 C61 169.2(4) . . . . ?
 C68 C67 B2 C32 -11.8(7) . . . . ?
 C71 C72 C67 C68 4.5(5) . . . . ?
 C71 C72 C67 B2 -177.7(4) . . . . ?
 C71 C70 C69 C68 2.5(6) . . . . ?
 C2 C1 C6 C5 0.6(6) . . . . ?
 C2 C3 C4 C5 -0.7(7) . . . . ?
 C7 N1 C1 C2 86.3(5) . . . . ?
 C7 N1 C1 C6 -93.2(4) . . . . ?
 C7 N1 C13 C14 169.8(4) . . . . ?
 C7 N1 C13 C18 -12.0(6) . . . . ?
 C7 C12 C11 C10 -3.1(6) . . . . ?
 C7 C12 B1 C50 163.1(4) . . . . ?
 C7 C12 B1 C18 -14.0(5) . . . . ?
 C20 N2 C26 C27 0.8(5) . . . . ?
 C20 N2 C26 C50 179.7(3) . . . . ?
 C20 N2 C17 C18 -179.5(3) . . . . ?
 C20 N2 C17 C16 1.2(5) . . . . ?
 C20 C21 C22 C23 -1.4(7) . . . . ?
 C20 C25 C24 C23 -1.6(7) . . . . ?
 C74 C73 C78 C77 0.7(6) . . . . ?
 C10 C9 C8 C7 -0.3(6) . . . . ?
 C47 C36 C37 C38 -175.8(3) . . . . ?
 C47 C36 C37 C44 1.2(5) . . . . ?
 C54 N3 C31 C30 24.2(5) . . . . ?
 C54 N3 C31 C32 -157.7(3) . . . . ?
 C54 N3 C60 C61 155.2(4) . . . . ?
 C54 N3 C60 C65 -24.0(5) . . . . ?
 C54 C55 C56 C57 -0.8(7) . . . . ?
 C54 C59 C58 C57 -0.2(7) . . . . ?
 C8 C9 C10 C11 2.3(6) . . . . ?
 C16 C17 C18 C13 -4.5(6) . . . . ?
 C16 C17 C18 B1 175.6(4) . . . . ?
 C16 C15 C14 C13 -4.2(6) . . . . ?
 C21 C20 C25 F2 178.6(3) . . . . ?
 C21 C20 C25 C24 0.7(6) . . . . ?
 C6 C1 C2 C3 0.6(6) . . . . ?
 C6 C5 C4 C3 1.9(7) . . . . ?
 C39 C40 C41 C42 0.1(7) . . . . ?
 C78 C73 C74 C75 0.2(6) . . . . ?
 C44 C37 C38 C43 -176.6(4) . . . . ?
 C44 C37 C38 C39 2.3(7) . . . . ?
 C44 C45 C46 C47 1.4(6) . . . . ?
 C25 C20 C21 F1 -179.5(4) . . . . ?
 C25 C20 C21 C22 0.9(6) . . . . ?
 C25 C24 C23 C22 1.0(8) . . . . ?
 C55 C54 C59 F4 176.3(3) . . . . ?
 C55 C54 C59 C58 -2.7(6) . . . . ?
 C55 C56 C57 C58 -2.4(7) . . . . ?
 C59 C54 C55 F3 -178.0(3) . . . . ?
 C59 C54 C55 C56 3.3(6) . . . . ?
 C59 C58 C57 C56 2.9(7) . . . . ?
 C69 C70 C71 C72 -1.6(6) . . . . ?
 C66 C64 C63 C62 -178.9(4) . . . . ?
 C66 C64 C65 C60 174.9(4) . . . . ?
 B2 C61 C60 N3 2.2(5) . . . . ?
 B2 C61 C60 C65 -178.6(4) . . . . ?
 B2 C61 C62 N4 -5.2(5) . . . . ?
 B2 C61 C62 C63 174.5(4) . . . . ?
 B2 C32 C33 C34 179.7(3) . . . . ?
 B2 C67 C68 C69 178.7(4) . . . . ?
 C19 C15 C14 C13 174.9(4) . . . . ?
 C19 C15 C16 C17 -178.4(4) . . . . ?
 C46 C45 C44 C37 -0.3(6) . . . . ?
 C75 C76 C77 C78 -0.4(7) . . . . ?
 C77 C76 C75 C74 1.2(7) . . . . ?
 B1 C12 C11 C10 176.0(4) . . . . ?
 B1 C12 C7 N1 6.1(5) . . . . ?
 B1 C12 C7 C8 -174.1(4) . . . . ?
 C24 C23 C22 C21 0.5(8) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
