#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:09:48 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295193 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/22/1572280.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572280
loop_
_publ_author_name
'Hollister, Kimberly K.'
'Molino, Andrew'
'Le, VuongVy V'
'Jones, Nula'
'Smith, Wyatt J.'
'Müller, Peter'
'Dickie, Diane A.'
'Wilson, David J. D.'
'Gilliard, Jr, Robert J'
_publ_section_title
;
 Pentacyclic fused diborepinium ions with carbene- and carbone-mediated
 deep-blue to red emission.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14358
_journal_page_last               14370
_journal_paper_doi               10.1039/d4sc03835e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C76 H86 B2 Cl2 N4), C7 H8'
_chemical_formula_sum            'C159 H180 B4 Cl4 N8'
_chemical_formula_weight         2388.14
_chemical_name_common            WJS-5
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.587(4)
_cell_angle_beta                 96.221(4)
_cell_angle_gamma                90.244(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1202(5)
_cell_length_b                   17.0454(8)
_cell_length_c                   19.6957(11)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2820
_cell_measurement_theta_min      2.6049
_cell_volume                     3361.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49634
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.602
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0561
_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)+(0.0625P)²+1.5372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8498
_reflns_number_total             12273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03835e2.cif
_cod_data_source_block           3Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572276--1572287.cif.
;
_cod_database_code               1572280
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C76A) = Uanis(C75A) = Uanis(C74A)
Uanis(C66A) = Uanis(C67A) = Uanis(C68A) = Uanis(C69A) = Uanis(C70A) =
Uanis(C71A)
Uanis(B2) = Uanis(B2A)
Uanis(C76A) = Uanis(C75A) = Uanis(C74A) = Uanis(C73A) = Uanis(C72A) =
Uanis(C66A) = Uanis(C70A) = Uanis(C69A) = Uanis(C68A) = Uanis(C67A) =
Uanis(C71A)
3. Others
 Sof(Cl2A)=Sof(C66A)=Sof(C71A)=Sof(C70A)=Sof(H70A)=Sof(C69A)=Sof(H69A)=
 Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(H67A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=
 Sof(H73A)=Sof(C74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(B2A)=1-FVAR(1)
 Sof(Cl2)=Sof(C66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(B2)=FVAR(1)
 Fixed Sof: C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78(0.5) C79(0.5) H79(0.5)
 C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) H82(0.5) C83(0.5) H83(0.5)
4.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C34(H34), C38(H38), C48(H48), C51(H51), C60(H60), C63(H63)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19),
 C20(H20), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C40(H40), C41(H41),
  C44(H44), C45(H45), C46(H46), C56(H56), C57(H57), C58(H58), C67(H67),
 C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C70A(H70A),
 C69A(H69A), C68A(H68A), C67A(H67A), C72A(H72A), C73A(H73A), C75A(H75A),
 C79(H79), C80(H80), C81(H81), C82(H82), C83(H83)
4.c Fitted hexagon refined as free rotating group:
 C66A(C71A,C70A,C69A,C68A,C67A)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C77(H77A,H77B,H77C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.15220(6) 0.81515(3) 0.59999(3) 0.02390(15) Uani 1 1 d . . . . .
N1 N 0.8341(2) 0.74018(12) 0.59715(12) 0.0233(5) Uani 1 1 d . . . . .
N2 N 0.8539(2) 0.77324(13) 0.49611(12) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.9927(2) 0.94034(14) 0.54700(14) 0.0209(5) Uani 1 1 d . . . . .
C2 C 1.0954(2) 0.94524(14) 0.50664(14) 0.0217(5) Uani 1 1 d . . . . .
H2 H 1.164255 0.907767 0.511044 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8940(3) 0.99875(15) 0.54040(14) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.7786(3) 1.00588(15) 0.57883(15) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.702851 1.028230 0.555613 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7622(3) 0.98609(15) 0.64140(14) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.675083 0.992754 0.654653 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8598(3) 0.95549(15) 0.69250(14) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.8438(3) 0.98134(16) 0.76106(16) 0.0297(6) Uani 1 1 d . . . . .
H7 H 0.769267 1.012483 0.770748 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9342(3) 0.96252(17) 0.81490(16) 0.0338(7) Uani 1 1 d . . . . .
H8 H 0.922343 0.980518 0.860995 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0419(3) 0.91691(18) 0.79992(16) 0.0346(7) Uani 1 1 d . . . . .
H9 H 1.106382 0.904474 0.835890 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0562(3) 0.88940(16) 0.73283(15) 0.0284(6) Uani 1 1 d . . . . .
H10 H 1.130630 0.857690 0.724101 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9655(3) 0.90612(14) 0.67656(14) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.8834(3) 0.79838(15) 0.56408(14) 0.0223(5) Uani 1 1 d . . . . .
C13 C 1.1798(3) 0.66405(18) 0.70856(18) 0.0354(7) Uani 1 1 d . . . . .
H13A H 1.200609 0.720531 0.717843 0.053 Uiso 1 1 calc R U . . .
H13B H 1.246167 0.638563 0.681430 0.053 Uiso 1 1 calc R U . . .
H13C H 1.181030 0.640481 0.752064 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7235(3) 0.76664(15) 0.70090(15) 0.0256(6) Uani 1 1 d . . . . .
C15 C 0.6045(3) 0.80085(17) 0.65950(16) 0.0311(6) Uani 1 1 d . . . . .
H15 H 0.637536 0.825837 0.620552 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5059(3) 0.7345(2) 0.6295(2) 0.0444(8) Uani 1 1 d . . . . .
H16A H 0.550100 0.696349 0.599415 0.067 Uiso 1 1 calc R U . . .
H16B H 0.430003 0.756849 0.603078 0.067 Uiso 1 1 calc R U . . .
H16C H 0.474677 0.708084 0.666943 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5317(3) 0.86301(18) 0.70153(18) 0.0361(7) Uani 1 1 d . . . . .
H17A H 0.485840 0.837817 0.735198 0.054 Uiso 1 1 calc R U . . .
H17B H 0.466663 0.888974 0.670975 0.054 Uiso 1 1 calc R U . . .
H17C H 0.595929 0.902258 0.725486 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7223(3) 0.76084(16) 0.77080(15) 0.0303(6) Uani 1 1 d . . . . .
H18 H 0.650950 0.782720 0.793609 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8246(3) 0.72328(17) 0.80780(16) 0.0327(6) Uani 1 1 d . . . . .
H19 H 0.823926 0.721006 0.855765 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9267(3) 0.68948(16) 0.77479(16) 0.0299(6) Uani 1 1 d . . . . .
H20 H 0.993834 0.662194 0.800168 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9337(3) 0.69442(15) 0.70477(15) 0.0264(6) Uani 1 1 d . . . . .
C22 C 0.8322(3) 0.73597(15) 0.67028(14) 0.0229(5) Uani 1 1 d . . . . .
C23 C 0.7769(3) 0.68017(16) 0.55108(15) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.736088 0.633324 0.561886 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7899(3) 0.70078(16) 0.48811(15) 0.0287(6) Uani 1 1 d . . . . .
H24 H 0.760498 0.670994 0.445832 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8856(3) 0.80900(15) 0.43514(14) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.7967(3) 0.86340(16) 0.40673(14) 0.0247(6) Uani 1 1 d . . . . .
C27 C 0.6688(3) 0.88659(17) 0.43686(16) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.687849 0.892038 0.488006 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5589(3) 0.82348(19) 0.4167(2) 0.0410(8) Uani 1 1 d . . . . .
H28A H 0.541632 0.815150 0.366590 0.062 Uiso 1 1 calc R U . . .
H28B H 0.477474 0.841093 0.435962 0.062 Uiso 1 1 calc R U . . .
H28C H 0.587510 0.773969 0.434738 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6142(3) 0.96547(18) 0.41501(16) 0.0325(6) Uani 1 1 d . . . . .
H29A H 0.685710 1.005341 0.422249 0.049 Uiso 1 1 calc R U . . .
H29B H 0.542535 0.982514 0.442518 0.049 Uiso 1 1 calc R U . . .
H29C H 0.579614 0.958823 0.366328 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8303(3) 0.89390(17) 0.34786(16) 0.0311(6) Uani 1 1 d . . . . .
H30 H 0.775547 0.932849 0.328346 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9409(3) 0.86922(18) 0.31698(16) 0.0330(6) Uani 1 1 d . . . . .
H31 H 0.961201 0.891032 0.276678 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0223(3) 0.81287(17) 0.34454(15) 0.0295(6) Uani 1 1 d . . . . .
H32 H 1.097018 0.795316 0.322227 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9967(3) 0.78137(16) 0.40446(14) 0.0256(6) Uani 1 1 d . . . . .
C34 C 1.0868(3) 0.71735(16) 0.43229(16) 0.0291(6) Uani 1 1 d . . . . .
H34 H 1.067474 0.711360 0.480265 0.035 Uiso 1 1 calc R U . . .
C35 C 1.2342(3) 0.73776(18) 0.43418(17) 0.0351(7) Uani 1 1 d . . . . .
H35A H 1.256957 0.739448 0.387224 0.053 Uiso 1 1 calc R U . . .
H35B H 1.287324 0.697579 0.456409 0.053 Uiso 1 1 calc R U . . .
H35C H 1.252965 0.789349 0.460111 0.053 Uiso 1 1 calc R U . . .
C36 C 1.0544(3) 0.63857(18) 0.38893(19) 0.0422(8) Uani 1 1 d . . . . .
H36A H 0.961217 0.623983 0.391029 0.063 Uiso 1 1 calc R U . . .
H36B H 1.112112 0.597628 0.406875 0.063 Uiso 1 1 calc R U . . .
H36C H 1.069027 0.643770 0.341193 0.063 Uiso 1 1 calc R U . . .
C37 C 1.0084(3) 0.56377(17) 0.65395(19) 0.0408(8) Uani 1 1 d . . . . .
H37A H 1.003521 0.540900 0.697389 0.061 Uiso 1 1 calc R U . . .
H37B H 1.077727 0.537419 0.629444 0.061 Uiso 1 1 calc R U . . .
H37C H 0.922594 0.556596 0.625694 0.061 Uiso 1 1 calc R U . . .
C38 C 1.0422(3) 0.65247(16) 0.66862(16) 0.0299(6) Uani 1 1 d . . . . .
H38 H 1.044943 0.674506 0.623552 0.036 Uiso 1 1 calc R U . . .
B1 B 0.9854(3) 0.87188(17) 0.59802(16) 0.0217(6) Uani 1 1 d . . . . .
N3 N 0.4016(2) 0.65726(13) 0.16332(12) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.3436(2) 0.76885(13) 0.12863(12) 0.0254(5) Uani 1 1 d . . . . .
C39 C 0.3997(3) 0.69968(15) 0.10788(15) 0.0261(6) Uani 1 1 d . . . . .
C40 C 0.3541(3) 0.70120(17) 0.21767(15) 0.0312(6) Uani 1 1 d . . . . .
H40 H 0.348238 0.685152 0.262117 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3177(3) 0.77107(17) 0.19597(15) 0.0306(6) Uani 1 1 d . . . . .
H41 H 0.281166 0.813799 0.222085 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4492(3) 0.57695(15) 0.17056(14) 0.0261(6) Uani 1 1 d . . . . .
C43 C 0.5775(3) 0.56889(16) 0.20297(15) 0.0283(6) Uani 1 1 d . . . . .
C44 C 0.6197(3) 0.49149(17) 0.21045(16) 0.0321(6) Uani 1 1 d . . . . .
H44 H 0.706606 0.483205 0.231782 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5383(3) 0.42753(17) 0.18768(16) 0.0326(7) Uani 1 1 d . . . . .
H45 H 0.570335 0.375765 0.192152 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4099(3) 0.43806(16) 0.15825(15) 0.0302(6) Uani 1 1 d . . . . .
H46 H 0.354204 0.393354 0.143260 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3610(3) 0.51401(16) 0.15026(14) 0.0273(6) Uani 1 1 d . . . . .
C48 C 0.2161(3) 0.52570(17) 0.12361(17) 0.0329(7) Uani 1 1 d . . . . .
H48 H 0.211573 0.571399 0.095269 0.039 Uiso 1 1 calc R U . . .
C49 C 0.1349(4) 0.5453(2) 0.1845(2) 0.0490(9) Uani 1 1 d . . . . .
H49A H 0.140471 0.501728 0.213641 0.073 Uiso 1 1 calc R U . . .
H49B H 0.041806 0.553092 0.167331 0.073 Uiso 1 1 calc R U . . .
H49C H 0.170632 0.593626 0.211410 0.073 Uiso 1 1 calc R U . . .
C50 C 0.1519(3) 0.45390(18) 0.07961(17) 0.0372(7) Uani 1 1 d . . . . .
H50A H 0.211529 0.434121 0.046002 0.056 Uiso 1 1 calc R U . . .
H50B H 0.067415 0.469008 0.055541 0.056 Uiso 1 1 calc R U . . .
H50C H 0.135675 0.412529 0.109071 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6684(3) 0.63784(17) 0.23212(16) 0.0317(6) Uani 1 1 d . . . . .
H51 H 0.633033 0.686115 0.211856 0.038 Uiso 1 1 calc R U . . .
C52 C 0.6665(4) 0.6512(2) 0.31017(17) 0.0412(8) Uani 1 1 d . . . . .
H52A H 0.575007 0.659931 0.320765 0.062 Uiso 1 1 calc R U . . .
H52B H 0.721701 0.697478 0.328366 0.062 Uiso 1 1 calc R U . . .
H52C H 0.701638 0.604727 0.331232 0.062 Uiso 1 1 calc R U . . .
C53 C 0.8113(3) 0.62752(19) 0.21581(17) 0.0381(7) Uani 1 1 d . . . . .
H53A H 0.852107 0.584968 0.240477 0.057 Uiso 1 1 calc R U . . .
H53B H 0.861566 0.676711 0.230134 0.057 Uiso 1 1 calc R U . . .
H53C H 0.812245 0.614254 0.166322 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3117(3) 0.83706(15) 0.09024(15) 0.0271(6) Uani 1 1 d . . . . .
C55 C 0.4061(3) 0.89738(16) 0.09543(16) 0.0307(6) Uani 1 1 d . . . . .
C56 C 0.3695(4) 0.96306(18) 0.06026(18) 0.0416(8) Uani 1 1 d . . . . .
H56 H 0.431735 1.005015 0.060690 0.050 Uiso 1 1 calc R U . . .
C57 C 0.2438(4) 0.96783(19) 0.02482(18) 0.0422(8) Uani 1 1 d . . . . .
H57 H 0.221259 1.012978 0.001518 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1529(4) 0.90863(18) 0.02314(17) 0.0398(8) Uani 1 1 d . . . . .
H58 H 0.067425 0.913195 -0.001185 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1827(3) 0.84111(16) 0.05650(15) 0.0315(6) Uani 1 1 d . . . . .
C60 C 0.0772(3) 0.77919(19) 0.05859(17) 0.0368(7) Uani 1 1 d . . . . .
H60 H 0.121752 0.727119 0.060988 0.044 Uiso 1 1 calc R U . . .
C61 C 0.0049(4) 0.7955(2) 0.1218(2) 0.0500(9) Uani 1 1 d . . . . .
H61A H 0.068240 0.794563 0.163049 0.075 Uiso 1 1 calc R U . . .
H61B H -0.064132 0.754964 0.121750 0.075 Uiso 1 1 calc R U . . .
H61C H -0.036178 0.847413 0.121534 0.075 Uiso 1 1 calc R U . . .
C62 C -0.0271(4) 0.7726(2) -0.0052(2) 0.0475(9) Uani 1 1 d . . . . .
H62A H -0.086739 0.817709 -0.002504 0.071 Uiso 1 1 calc R U . . .
H62B H -0.078856 0.723629 -0.006878 0.071 Uiso 1 1 calc R U . . .
H62C H 0.018161 0.772403 -0.046800 0.071 Uiso 1 1 calc R U . . .
C63 C 0.5378(3) 0.89666(19) 0.14009(19) 0.0384(7) Uani 1 1 d . . . . .
H63 H 0.556467 0.841250 0.150453 0.046 Uiso 1 1 calc R U . . .
C64 C 0.6532(4) 0.9269(2) 0.1058(2) 0.0515(9) Uani 1 1 d . . . . .
H64A H 0.656709 0.896692 0.061063 0.077 Uiso 1 1 calc R U . . .
H64B H 0.736716 0.920673 0.134847 0.077 Uiso 1 1 calc R U . . .
H64C H 0.640569 0.982763 0.099350 0.077 Uiso 1 1 calc R U . . .
C65 C 0.5290(4) 0.9478(2) 0.2080(2) 0.0512(9) Uani 1 1 d . . . . .
H65A H 0.502674 1.001203 0.198412 0.077 Uiso 1 1 calc R U . . .
H65B H 0.615885 0.949910 0.235459 0.077 Uiso 1 1 calc R U . . .
H65C H 0.462813 0.924855 0.233384 0.077 Uiso 1 1 calc R U . . .
Cl2 Cl 0.65750(7) 0.71634(4) 0.07903(4) 0.0234(2) Uani 0.911(2) 1 d . . P A 1
C66 C 0.4362(3) 0.72488(17) -0.02592(15) 0.0197(6) Uani 0.911(2) 1 d . . P A 1
C67 C 0.5193(3) 0.78140(19) -0.04775(17) 0.0254(7) Uani 0.911(2) 1 d . . P A 1
H67 H 0.606032 0.789794 -0.024255 0.030 Uiso 0.911(2) 1 calc R U P A 1
C68 C 0.4809(4) 0.8259(2) -0.10222(17) 0.0291(8) Uani 0.911(2) 1 d . . P A 1
H68 H 0.540865 0.862760 -0.115908 0.035 Uiso 0.911(2) 1 calc R U P A 1
C69 C 0.3538(4) 0.8153(2) -0.1360(2) 0.0301(8) Uani 0.911(2) 1 d . . P A 1
H69 H 0.324308 0.847211 -0.171491 0.036 Uiso 0.911(2) 1 calc R U P A 1
C70 C 0.2700(3) 0.75844(19) -0.11821(17) 0.0258(7) Uani 0.911(2) 1 d . . P A 1
H70 H 0.183309 0.751126 -0.141942 0.031 Uiso 0.911(2) 1 calc R U P A 1
C71 C 0.3117(3) 0.71069(17) -0.06481(17) 0.0221(6) Uani 0.911(2) 1 d . . P A 1
C72 C 0.2237(3) 0.64578(17) -0.05679(16) 0.0228(6) Uani 0.911(2) 1 d . . P A 1
H72 H 0.131558 0.655920 -0.065835 0.027 Uiso 0.911(2) 1 calc R U P A 1
C73 C 0.2527(3) 0.57343(17) -0.03850(15) 0.0233(6) Uani 0.911(2) 1 d . . P A 1
H73 H 0.178549 0.538744 -0.039729 0.028 Uiso 0.911(2) 1 calc R U P A 1
C74 C 0.3825(3) 0.5401(3) -0.01685(17) 0.0201(6) Uani 0.911(2) 1 d . . P A 1
C75 C 0.3933(3) 0.4586(3) -0.03324(15) 0.0207(6) Uani 0.911(2) 1 d . . P A 1
H75 H 0.317105 0.430640 -0.055895 0.025 Uiso 0.911(2) 1 calc R U P A 1
C76 C 0.5089(4) 0.4157(2) -0.01847(17) 0.0203(7) Uani 0.911(2) 1 d . . P A 1
B2 B 0.4826(3) 0.67760(19) 0.03979(17) 0.0222(6) Uani 0.911(2) 1 d . . P A 1
Cl2A Cl 0.1674(14) 0.6329(7) -0.0120(8) 0.074(5) Uani 0.089(2) 1 d . . P A 2
C66A C 0.375(5) 0.7225(19) -0.032(2) 0.052(5) Uani 0.089(2) 1 d G . P A 2
C71A C 0.508(4) 0.746(2) -0.0223(16) 0.052(5) Uani 0.089(2) 1 d G . P A 2
C70A C 0.558(3) 0.795(2) -0.067(2) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H70A H 0.648649 0.810616 -0.060009 0.062 Uiso 0.089(2) 1 calc R U P A 2
C69A C 0.474(5) 0.820(2) -0.1207(19) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H69A H 0.507815 0.853052 -0.151023 0.062 Uiso 0.089(2) 1 calc R U P A 2
C68A C 0.341(5) 0.796(2) -0.1304(19) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H68A H 0.283938 0.813617 -0.167348 0.062 Uiso 0.089(2) 1 calc R U P A 2
C67A C 0.292(3) 0.748(2) -0.086(2) 0.052(5) Uani 0.089(2) 1 d G . P A 2
H67A H 0.200894 0.731745 -0.092658 0.062 Uiso 0.089(2) 1 calc R U P A 2
C72A C 0.650(5) 0.713(2) 0.015(2) 0.052(5) Uani 0.089(2) 1 d . . P A 2
H72A H 0.726193 0.745970 0.016327 0.062 Uiso 0.089(2) 1 calc R U P A 2
C73A C 0.666(5) 0.645(2) 0.042(2) 0.052(5) Uani 0.089(2) 1 d . . P A 2
H73A H 0.742732 0.637679 0.073542 0.062 Uiso 0.089(2) 1 calc R U P A 2
C74A C 0.454(10) 0.432(4) -0.021(3) 0.052(5) Uani 0.089(2) 1 d . . P A 2
C75A C 0.375(6) 0.501(4) -0.015(3) 0.052(5) Uani 0.089(2) 1 d . . P A 2
H75A H 0.280542 0.498036 -0.024405 0.062 Uiso 0.089(2) 1 calc R U P A 2
C76A C 0.438(10) 0.569(4) 0.005(4) 0.052(5) Uani 0.089(2) 1 d . . P A 2
B2A B 0.358(3) 0.6604(19) 0.0189(18) 0.0222(6) Uani 0.089(2) 1 d . . P A 2
C77 C 0.6230(9) 0.4929(6) 0.6484(5) 0.063(2) Uani 0.5 1 d . . P B -1
H77A H 0.667687 0.543361 0.664926 0.094 Uiso 0.5 1 calc R U P B -1
H77B H 0.689489 0.451673 0.643755 0.094 Uiso 0.5 1 calc R U P B -1
H77C H 0.562587 0.479291 0.681302 0.094 Uiso 0.5 1 calc R U P B -1
C78 C 0.5454(11) 0.4996(5) 0.5803(6) 0.043(2) Uani 0.5 1 d . . P B -1
C79 C 0.4136(9) 0.5234(5) 0.5761(6) 0.054(2) Uani 0.5 1 d . . P B -1
H79 H 0.370978 0.532808 0.616676 0.064 Uiso 0.5 1 calc R U P B -1
C80 C 0.3446(10) 0.5333(5) 0.5133(7) 0.063(3) Uani 0.5 1 d . . P B -1
H80 H 0.255902 0.551614 0.510991 0.076 Uiso 0.5 1 calc R U P B -1
C81 C 0.404(2) 0.5165(12) 0.4532(9) 0.061(6) Uani 0.5 1 d . . P B -1
H81 H 0.355214 0.522346 0.410106 0.073 Uiso 0.5 1 calc R U P B -1
C82 C 0.5326(15) 0.4918(5) 0.4552(5) 0.062(3) Uani 0.5 1 d . . P B -1
H82 H 0.572957 0.481168 0.414028 0.074 Uiso 0.5 1 calc R U P B -1
C83 C 0.604(2) 0.4821(11) 0.5187(7) 0.046(4) Uani 0.5 1 d . . P B -1
H83 H 0.692848 0.463744 0.520473 0.055 Uiso 0.5 1 calc R U P B -1
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C12 N1 C22 129.0(2) . . ?
C12 N1 C23 111.1(2) . . ?
C23 N1 C22 119.8(2) . . ?
C12 N2 C24 110.6(2) . . ?
C12 N2 C25 130.1(2) . . ?
C24 N2 C25 119.1(2) . . ?
C2 C1 C3 115.7(2) . . ?
C2 C1 B1 122.0(2) . . ?
C3 C1 B1 122.3(2) . . ?
C1 C2 H2 117.4 . . ?
C1 C2 C3 125.2(2) . 2_776 ?
C3 C2 H2 117.4 2_776 . ?
C1 C3 C4 125.1(2) . . ?
C2 C3 C1 119.1(2) 2_776 . ?
C2 C3 C4 115.8(2) 2_776 . ?
C3 C4 H4 114.8 . . ?
C5 C4 C3 130.5(2) . . ?
C5 C4 H4 114.8 . . ?
C4 C5 H5 115.5 . . ?
C4 C5 C6 129.0(3) . . ?
C6 C5 H5 115.5 . . ?
C7 C6 C5 114.8(2) . . ?
C7 C6 C11 120.7(2) . . ?
C11 C6 C5 124.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.2(3) . . ?
C11 C10 H10 118.4 . . ?
C6 C11 C10 115.7(3) . . ?
C6 C11 B1 122.6(2) . . ?
C10 C11 B1 121.6(2) . . ?
N1 C12 N2 104.1(2) . . ?
N1 C12 B1 127.2(2) . . ?
N2 C12 B1 127.3(2) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C38 C13 H13A 109.5 . . ?
C38 C13 H13B 109.5 . . ?
C38 C13 H13C 109.5 . . ?
C18 C14 C15 120.3(3) . . ?
C18 C14 C22 117.4(3) . . ?
C22 C14 C15 122.2(3) . . ?
C14 C15 H15 108.2 . . ?
C14 C15 C16 109.9(2) . . ?
C16 C15 H15 108.2 . . ?
C17 C15 C14 113.2(3) . . ?
C17 C15 H15 108.2 . . ?
C17 C15 C16 108.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 119.6 . . ?
C14 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 116.5(3) . . ?
C20 C21 C38 120.6(2) . . ?
C22 C21 C38 122.8(3) . . ?
C14 C22 N1 118.2(2) . . ?
C14 C22 C21 123.5(3) . . ?
C21 C22 N1 118.0(2) . . ?
N1 C23 H23 126.6 . . ?
C24 C23 N1 106.7(2) . . ?
C24 C23 H23 126.6 . . ?
N2 C24 H24 126.3 . . ?
C23 C24 N2 107.3(2) . . ?
C23 C24 H24 126.3 . . ?
C26 C25 N2 118.8(2) . . ?
C33 C25 N2 117.6(2) . . ?
C33 C25 C26 123.3(3) . . ?
C25 C26 C27 122.6(2) . . ?
C30 C26 C25 116.3(3) . . ?
C30 C26 C27 121.1(2) . . ?
C26 C27 H27 108.0 . . ?
C26 C27 C28 111.8(2) . . ?
C26 C27 C29 113.0(2) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 107.9(2) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 119.1 . . ?
C31 C30 C26 121.9(3) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(3) . . ?
C33 C32 H32 119.5 . . ?
C25 C33 C34 123.2(3) . . ?
C32 C33 C25 117.2(2) . . ?
C32 C33 C34 119.6(3) . . ?
C33 C34 H34 108.1 . . ?
C33 C34 C36 109.6(2) . . ?
C35 C34 C33 112.7(2) . . ?
C35 C34 H34 108.1 . . ?
C35 C34 C36 110.1(3) . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C13 C38 C37 109.8(2) . . ?
C13 C38 H38 107.8 . . ?
C21 C38 C13 113.2(3) . . ?
C21 C38 C37 110.0(2) . . ?
C21 C38 H38 107.8 . . ?
C37 C38 H38 107.8 . . ?
C1 B1 Cl1 107.85(18) . . ?
C1 B1 C11 113.2(2) . . ?
C1 B1 C12 112.2(2) . . ?
C11 B1 Cl1 108.12(18) . . ?
C11 B1 C12 115.5(2) . . ?
C12 B1 Cl1 98.61(16) . . ?
C39 N3 C40 110.8(2) . . ?
C39 N3 C42 128.7(2) . . ?
C40 N3 C42 120.5(2) . . ?
C39 N4 C41 111.2(2) . . ?
C39 N4 C54 129.2(2) . . ?
C41 N4 C54 119.5(2) . . ?
N3 C39 B2 125.5(2) . . ?
N3 C39 B2A 125.4(10) . . ?
N4 C39 N3 104.0(2) . . ?
N4 C39 B2 128.9(2) . . ?
N4 C39 B2A 117.2(10) . . ?
N3 C40 H40 126.5 . . ?
C41 C40 N3 107.1(3) . . ?
C41 C40 H40 126.5 . . ?
N4 C41 H41 126.6 . . ?
C40 C41 N4 106.8(3) . . ?
C40 C41 H41 126.6 . . ?
C43 C42 N3 117.5(3) . . ?
C47 C42 N3 118.5(2) . . ?
C47 C42 C43 123.8(2) . . ?
C42 C43 C44 116.3(3) . . ?
C42 C43 C51 123.9(2) . . ?
C44 C43 C51 119.7(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(3) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 C46 116.8(3) . . ?
C42 C47 C48 122.4(2) . . ?
C46 C47 C48 120.7(3) . . ?
C47 C48 H48 108.4 . . ?
C47 C48 C49 109.5(3) . . ?
C47 C48 C50 113.7(2) . . ?
C49 C48 H48 108.4 . . ?
C50 C48 H48 108.4 . . ?
C50 C48 C49 108.3(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51 108.0 . . ?
C43 C51 C52 109.9(3) . . ?
C43 C51 C53 113.5(3) . . ?
C52 C51 H51 108.0 . . ?
C53 C51 H51 108.0 . . ?
C53 C51 C52 109.3(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N4 117.9(3) . . ?
C55 C54 C59 123.9(3) . . ?
C59 C54 N4 117.8(3) . . ?
C54 C55 C56 116.1(3) . . ?
C54 C55 C63 123.1(3) . . ?
C56 C55 C63 120.6(3) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(3) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(3) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C60 122.9(3) . . ?
C58 C59 C54 116.6(3) . . ?
C58 C59 C60 120.4(3) . . ?
C59 C60 H60 108.1 . . ?
C59 C60 C61 110.9(3) . . ?
C59 C60 C62 113.3(3) . . ?
C61 C60 H60 108.1 . . ?
C61 C60 C62 108.2(3) . . ?
C62 C60 H60 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63 108.5 . . ?
C55 C63 C64 112.8(3) . . ?
C55 C63 C65 109.7(3) . . ?
C64 C63 H63 108.5 . . ?
C64 C63 C65 108.7(3) . . ?
C65 C63 H63 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 116.6(3) . . ?
C67 C66 B2 121.5(3) . . ?
C71 C66 B2 121.9(3) . . ?
C66 C67 H67 118.4 . . ?
C68 C67 C66 123.2(3) . . ?
C68 C67 H67 118.4 . . ?
C67 C68 H68 120.5 . . ?
C69 C68 C67 119.0(3) . . ?
C69 C68 H68 120.5 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.9(3) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 C70 120.0(3) . . ?
C66 C71 C72 123.6(3) . . ?
C70 C71 C72 116.2(3) . . ?
C71 C72 H72 115.1 . . ?
C73 C72 C71 129.8(3) . . ?
C73 C72 H72 115.1 . . ?
C72 C73 H73 115.3 . . ?
C72 C73 C74 129.4(3) . . ?
C74 C73 H73 115.3 . . ?
C75 C74 C73 115.4(4) . . ?
C75 C74 C76 120.3(3) . 2_665 ?
C76 C74 C73 124.3(4) 2_665 . ?
C74 C75 H75 117.8 . . ?
C76 C75 C74 124.4(3) . . ?
C76 C75 H75 117.8 . . ?
C74 C76 B2 122.1(4) 2_665 2_665 ?
C75 C76 C74 115.2(3) . 2_665 ?
C75 C76 B2 122.6(4) . 2_665 ?
C39 B2 Cl2 98.93(19) . . ?
C66 B2 C39 115.0(2) . . ?
C66 B2 Cl2 108.5(2) . . ?
C76 B2 C39 113.4(2) 2_665 . ?
C76 B2 Cl2 108.5(2) 2_665 . ?
C76 B2 C66 111.6(3) 2_665 . ?
C71A C66A C67A 120.0 . . ?
C71A C66A B2A 107(3) . . ?
C67A C66A B2A 133(3) . . ?
C66A C71A C72A 137(3) . . ?
C70A C71A C66A 120.0 . . ?
C70A C71A C72A 100(3) . . ?
C71A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C71A C72A H72A 116.8 . . ?
C73A C72A C71A 126(4) . . ?
C73A C72A H72A 116.8 . . ?
C72A C73A H73A 119.8 . . ?
C74A C73A H73A 119.8 2_665 . ?
C76A C74A C75A 124(5) 2_665 . ?
C74A C75A H75A 121.6 . . ?
C76A C75A C74A 117(6) . . ?
C76A C75A H75A 121.6 . . ?
C74A C76A C75A 118(5) 2_665 . ?
C74A C76A B2A 117(8) 2_665 . ?
C75A C76A B2A 124(8) . . ?
C39 B2A Cl2A 117.4(18) . . ?
C66A B2A C39 112(2) . . ?
C66A B2A Cl2A 97(3) . . ?
C66A B2A C76A 118(3) . . ?
C76A B2A C39 109(3) . . ?
C76A B2A Cl2A 103(4) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
C79 C78 C77 120.6(9) . . ?
C79 C78 C83 118.6(14) . . ?
C83 C78 C77 120.9(12) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.3(12) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.3(11) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.5 . . ?
C82 C81 C80 120.9(15) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(12) . . ?
C83 C82 H82 120.3 . . ?
C78 C83 H83 119.8 . . ?
C82 C83 C78 120.5(16) . . ?
C82 C83 H83 119.8 . . ?
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 B1 1.947(3) . ?
N1 C12 1.360(3) . ?
N1 C22 1.451(3) . ?
N1 C23 1.380(4) . ?
N2 C12 1.366(4) . ?
N2 C24 1.379(4) . ?
N2 C25 1.463(3) . ?
C1 C2 1.382(4) . ?
C1 C3 1.418(3) . ?
C1 B1 1.619(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(4) 2_776 ?
C3 C4 1.458(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.336(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.467(4) . ?
C6 C7 1.406(4) . ?
C6 C11 1.407(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(4) . ?
C11 B1 1.633(4) . ?
C12 B1 1.661(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C38 1.526(4) . ?
C14 C15 1.530(4) . ?
C14 C18 1.391(4) . ?
C14 C22 1.391(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.534(4) . ?
C15 C17 1.522(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(4) . ?
C21 C22 1.402(4) . ?
C21 C38 1.516(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.341(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(4) . ?
C25 C33 1.395(4) . ?
C26 C27 1.520(4) . ?
C26 C30 1.390(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.537(4) . ?
C27 C29 1.538(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 C34 1.529(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.526(4) . ?
C34 C36 1.534(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.541(4) . ?
C38 H38 1.0000 . ?
N3 C39 1.366(3) . ?
N3 C40 1.377(4) . ?
N3 C42 1.468(3) . ?
N4 C39 1.357(3) . ?
N4 C41 1.376(4) . ?
N4 C54 1.466(3) . ?
C39 B2 1.671(4) . ?
C39 B2A 1.82(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.344(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(4) . ?
C42 C47 1.393(4) . ?
C43 C44 1.405(4) . ?
C43 C51 1.517(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.405(4) . ?
C47 C48 1.523(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.538(5) . ?
C48 C50 1.528(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.534(4) . ?
C51 C53 1.522(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.389(4) . ?
C54 C59 1.404(4) . ?
C55 C56 1.403(4) . ?
C55 C63 1.516(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(4) . ?
C59 C60 1.504(5) . ?
C60 H60 1.0000 . ?
C60 C61 1.515(5) . ?
C60 C62 1.547(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.523(5) . ?
C63 C65 1.534(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
Cl2 B2 1.939(3) . ?
C66 C67 1.405(5) . ?
C66 C71 1.409(4) . ?
C66 B2 1.619(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.395(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.421(4) . ?
C71 C72 1.449(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.343(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.471(4) . ?
C74 C75 1.402(5) . ?
C74 C76 1.409(5) 2_665 ?
C75 H75 0.9500 . ?
C75 C76 1.401(4) . ?
C76 B2 1.610(5) 2_665 ?
Cl2A B2A 2.00(4) . ?
C66A C71A 1.3900 . ?
C66A C67A 1.3900 . ?
C66A B2A 1.55(4) . ?
C71A C70A 1.3900 . ?
C71A C72A 1.66(6) . ?
C70A H70A 0.9500 . ?
C70A C69A 1.3900 . ?
C69A H69A 0.9500 . ?
C69A C68A 1.3900 . ?
C68A H68A 0.9500 . ?
C68A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C72A H72A 0.9500 . ?
C72A C73A 1.33(5) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.78(8) 2_665 ?
C74A C75A 1.42(7) . ?
C74A C76A 1.11(10) 2_665 ?
C75A H75A 0.9500 . ?
C75A C76A 1.33(8) . ?
C76A B2A 1.77(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.495(14) . ?
C78 C79 1.392(13) . ?
C78 C83 1.413(16) . ?
C79 H79 0.9500 . ?
C79 C80 1.378(16) . ?
C80 H80 0.9500 . ?
C80 C81 1.393(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.36(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.400(19) . ?
C83 H83 0.9500 . ?
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
N1 C12 B1 Cl1 80.7(3) . . . . ?
N1 C12 B1 C1 -165.9(2) . . . . ?
N1 C12 B1 C11 -34.2(3) . . . . ?
N1 C23 C24 N2 -0.5(3) . . . . ?
N2 C12 B1 Cl1 -83.9(3) . . . . ?
N2 C12 B1 C1 29.5(3) . . . . ?
N2 C12 B1 C11 161.2(2) . . . . ?
N2 C25 C26 C27 0.0(4) . . . . ?
N2 C25 C26 C30 -178.4(2) . . . . ?
N2 C25 C33 C32 176.8(2) . . . . ?
N2 C25 C33 C34 -1.2(4) . . . . ?
C1 C3 C4 C5 29.2(5) . . . . ?
C2 C1 C3 C2 1.7(4) . . . 2_776 ?
C2 C1 C3 C4 -178.7(3) . . . . ?
C2 C1 B1 Cl1 8.4(3) . . . . ?
C2 C1 B1 C11 127.9(3) . . . . ?
C2 C1 B1 C12 -99.1(3) . . . . ?
C2 C3 C4 C5 -151.2(3) 2_776 . . . ?
C3 C1 C2 C3 -1.8(4) . . . 2_776 ?
C3 C1 B1 Cl1 -172.1(2) . . . . ?
C3 C1 B1 C11 -52.5(3) . . . . ?
C3 C1 B1 C12 80.4(3) . . . . ?
C3 C4 C5 C6 4.5(5) . . . . ?
C4 C5 C6 C7 144.9(3) . . . . ?
C4 C5 C6 C11 -33.1(4) . . . . ?
C5 C6 C7 C8 -175.0(3) . . . . ?
C5 C6 C11 C10 174.0(3) . . . . ?
C5 C6 C11 B1 -4.4(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C6 C11 B1 Cl1 174.7(2) . . . . ?
C6 C11 B1 C1 55.3(3) . . . . ?
C6 C11 B1 C12 -75.9(3) . . . . ?
C7 C6 C11 C10 -3.9(4) . . . . ?
C7 C6 C11 B1 177.7(2) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C6 2.1(4) . . . . ?
C9 C10 C11 B1 -179.6(3) . . . . ?
C10 C11 B1 Cl1 -3.5(3) . . . . ?
C10 C11 B1 C1 -122.9(3) . . . . ?
C10 C11 B1 C12 105.8(3) . . . . ?
C11 C6 C7 C8 3.1(4) . . . . ?
C12 N1 C22 C14 89.6(3) . . . . ?
C12 N1 C22 C21 -96.5(3) . . . . ?
C12 N1 C23 C24 -0.1(3) . . . . ?
C12 N2 C24 C23 0.9(3) . . . . ?
C12 N2 C25 C26 -88.7(3) . . . . ?
C12 N2 C25 C33 97.3(3) . . . . ?
C14 C18 C19 C20 -1.8(4) . . . . ?
C15 C14 C18 C19 174.1(3) . . . . ?
C15 C14 C22 N1 2.8(4) . . . . ?
C15 C14 C22 C21 -170.7(3) . . . . ?
C18 C14 C15 C16 -91.0(3) . . . . ?
C18 C14 C15 C17 31.0(4) . . . . ?
C18 C14 C22 N1 178.9(2) . . . . ?
C18 C14 C22 C21 5.4(4) . . . . ?
C18 C19 C20 C21 2.6(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C19 C20 C21 C38 -176.2(3) . . . . ?
C20 C21 C22 N1 -178.1(2) . . . . ?
C20 C21 C22 C14 -4.6(4) . . . . ?
C20 C21 C38 C13 -45.9(4) . . . . ?
C20 C21 C38 C37 77.5(3) . . . . ?
C22 N1 C12 N2 -177.5(2) . . . . ?
C22 N1 C12 B1 15.0(4) . . . . ?
C22 N1 C23 C24 178.2(2) . . . . ?
C22 C14 C15 C16 85.0(3) . . . . ?
C22 C14 C15 C17 -153.0(3) . . . . ?
C22 C14 C18 C19 -2.1(4) . . . . ?
C22 C21 C38 C13 137.7(3) . . . . ?
C22 C21 C38 C37 -98.9(3) . . . . ?
C23 N1 C12 N2 0.6(3) . . . . ?
C23 N1 C12 B1 -166.8(2) . . . . ?
C23 N1 C22 C14 -88.4(3) . . . . ?
C23 N1 C22 C21 85.5(3) . . . . ?
C24 N2 C12 N1 -0.9(3) . . . . ?
C24 N2 C12 B1 166.5(2) . . . . ?
C24 N2 C25 C26 95.0(3) . . . . ?
C24 N2 C25 C33 -79.0(3) . . . . ?
C25 N2 C12 N1 -177.5(2) . . . . ?
C25 N2 C12 B1 -10.1(4) . . . . ?
C25 N2 C24 C23 177.9(2) . . . . ?
C25 C26 C27 C28 -78.5(3) . . . . ?
C25 C26 C27 C29 159.5(3) . . . . ?
C25 C26 C30 C31 3.2(4) . . . . ?
C25 C33 C34 C35 -134.8(3) . . . . ?
C25 C33 C34 C36 102.2(3) . . . . ?
C26 C25 C33 C32 3.2(4) . . . . ?
C26 C25 C33 C34 -174.9(3) . . . . ?
C26 C30 C31 C32 -0.2(5) . . . . ?
C27 C26 C30 C31 -175.2(3) . . . . ?
C30 C26 C27 C28 99.8(3) . . . . ?
C30 C26 C27 C29 -22.2(4) . . . . ?
C30 C31 C32 C33 -1.6(5) . . . . ?
C31 C32 C33 C25 0.1(4) . . . . ?
C31 C32 C33 C34 178.3(3) . . . . ?
C32 C33 C34 C35 47.2(4) . . . . ?
C32 C33 C34 C36 -75.8(3) . . . . ?
C33 C25 C26 C27 173.6(3) . . . . ?
C33 C25 C26 C30 -4.8(4) . . . . ?
C38 C21 C22 N1 -1.6(4) . . . . ?
C38 C21 C22 C14 172.0(3) . . . . ?
B1 C1 C2 C3 177.8(2) . . . 2_776 ?
B1 C1 C3 C2 -177.9(2) . . . 2_776 ?
B1 C1 C3 C4 1.7(4) . . . . ?
N3 C39 B2 Cl2 -78.7(3) . . . . ?
N3 C39 B2 C66 166.0(3) . . . . ?
N3 C39 B2 C76 36.0(4) . . . 2_665 ?
N3 C39 B2A Cl2A 72(2) . . . . ?
N3 C39 B2A C66A -176(2) . . . . ?
N3 C39 B2A C76A -44(4) . . . . ?
N3 C40 C41 N4 -0.1(3) . . . . ?
N3 C42 C43 C44 178.8(2) . . . . ?
N3 C42 C43 C51 1.3(4) . . . . ?
N3 C42 C47 C46 -179.7(2) . . . . ?
N3 C42 C47 C48 -2.4(4) . . . . ?
N4 C39 B2 Cl2 84.5(3) . . . . ?
N4 C39 B2 C66 -30.8(4) . . . . ?
N4 C39 B2 C76 -160.8(3) . . . 2_665 ?
N4 C39 B2A Cl2A -61.9(19) . . . . ?
N4 C39 B2A C66A 50(3) . . . . ?
N4 C39 B2A C76A -178(3) . . . . ?
N4 C54 C55 C56 -177.4(3) . . . . ?
N4 C54 C55 C63 -1.6(4) . . . . ?
N4 C54 C59 C58 176.9(3) . . . . ?
N4 C54 C59 C60 0.4(4) . . . . ?
C39 N3 C40 C41 2.0(3) . . . . ?
C39 N3 C42 C43 97.8(4) . . . . ?
C39 N3 C42 C47 -87.6(4) . . . . ?
C39 N4 C41 C40 -1.9(4) . . . . ?
C39 N4 C54 C55 -92.9(4) . . . . ?
C39 N4 C54 C59 93.7(4) . . . . ?
C40 N3 C39 N4 -3.0(3) . . . . ?
C40 N3 C39 B2 163.5(3) . . . . ?
C40 N3 C39 B2A -142.1(13) . . . . ?
C40 N3 C42 C43 -80.1(3) . . . . ?
C40 N3 C42 C47 94.5(3) . . . . ?
C41 N4 C39 N3 3.0(3) . . . . ?
C41 N4 C39 B2 -162.9(3) . . . . ?
C41 N4 C39 B2A 146.1(12) . . . . ?
C41 N4 C54 C55 86.2(3) . . . . ?
C41 N4 C54 C59 -87.3(3) . . . . ?
C42 N3 C39 N4 178.9(3) . . . . ?
C42 N3 C39 B2 -14.5(5) . . . . ?
C42 N3 C39 B2A 39.9(14) . . . . ?
C42 N3 C40 C41 -179.8(3) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C42 C43 C51 C52 100.6(3) . . . . ?
C42 C43 C51 C53 -136.7(3) . . . . ?
C42 C47 C48 C49 -80.8(3) . . . . ?
C42 C47 C48 C50 157.8(3) . . . . ?
C43 C42 C47 C46 -5.4(4) . . . . ?
C43 C42 C47 C48 171.8(3) . . . . ?
C43 C44 C45 C46 -1.9(5) . . . . ?
C44 C43 C51 C52 -76.8(3) . . . . ?
C44 C43 C51 C53 45.9(4) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C45 C46 C47 C42 2.7(4) . . . . ?
C45 C46 C47 C48 -174.7(3) . . . . ?
C46 C47 C48 C49 96.3(3) . . . . ?
C46 C47 C48 C50 -25.0(4) . . . . ?
C47 C42 C43 C44 4.4(4) . . . . ?
C47 C42 C43 C51 -173.0(3) . . . . ?
C51 C43 C44 C45 176.9(3) . . . . ?
C54 N4 C39 N3 -177.9(3) . . . . ?
C54 N4 C39 B2 16.2(5) . . . . ?
C54 N4 C39 B2A -34.8(13) . . . . ?
C54 N4 C41 C40 178.9(3) . . . . ?
C54 C55 C56 C57 2.4(5) . . . . ?
C54 C55 C63 C64 139.4(3) . . . . ?
C54 C55 C63 C65 -99.3(4) . . . . ?
C54 C59 C60 C61 85.5(4) . . . . ?
C54 C59 C60 C62 -152.6(3) . . . . ?
C55 C54 C59 C58 3.9(4) . . . . ?
C55 C54 C59 C60 -172.6(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C55 C63 C64 -45.0(4) . . . . ?
C56 C55 C63 C65 76.3(4) . . . . ?
C56 C57 C58 C59 -0.3(5) . . . . ?
C57 C58 C59 C54 -1.4(5) . . . . ?
C57 C58 C59 C60 175.2(3) . . . . ?
C58 C59 C60 C61 -90.9(4) . . . . ?
C58 C59 C60 C62 31.0(4) . . . . ?
C59 C54 C55 C56 -4.4(4) . . . . ?
C59 C54 C55 C63 171.4(3) . . . . ?
C63 C55 C56 C57 -173.4(3) . . . . ?
C66 C67 C68 C69 1.3(5) . . . . ?
C66 C71 C72 C73 -31.3(5) . . . . ?
C67 C66 C71 C70 -6.7(4) . . . . ?
C67 C66 C71 C72 169.2(3) . . . . ?
C67 C66 B2 C39 111.7(3) . . . . ?
C67 C66 B2 Cl2 2.1(3) . . . . ?
C67 C66 B2 C76 -117.4(3) . . . 2_665 ?
C67 C68 C69 C70 -3.6(5) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C69 C70 C71 C66 4.7(5) . . . . ?
C69 C70 C71 C72 -171.6(3) . . . . ?
C70 C71 C72 C73 144.8(3) . . . . ?
C71 C66 C67 C68 3.9(4) . . . . ?
C71 C66 B2 C39 -69.3(4) . . . . ?
C71 C66 B2 Cl2 -179.0(2) . . . . ?
C71 C66 B2 C76 61.6(4) . . . 2_665 ?
C71 C72 C73 C74 4.4(6) . . . . ?
C72 C73 C74 C75 -149.6(3) . . . . ?
C72 C73 C74 C76 30.8(5) . . . 2_665 ?
C73 C74 C75 C76 178.7(3) . . . . ?
C74 C75 C76 C74 1.7(5) . . . 2_665 ?
C74 C75 C76 B2 -178.7(3) . . . 2_665 ?
C76 C74 C75 C76 -1.8(5) 2_665 . . . ?
B2 C66 C67 C68 -177.1(3) . . . . ?
B2 C66 C71 C70 174.3(3) . . . . ?
B2 C66 C71 C72 -9.8(4) . . . . ?
C66A C71A C70A C69A 0.0 . . . . ?
C66A C71A C72A C73A 6(6) . . . . ?
C71A C66A C67A C68A 0.0 . . . . ?
C71A C66A B2A C39 61(3) . . . . ?
C71A C66A B2A Cl2A -175.7(17) . . . . ?
C71A C66A B2A C76A -67(5) . . . . ?
C71A C70A C69A C68A 0.0 . . . . ?
C71A C72A C73A C74A 18(7) . . . 2_665 ?
C70A C71A C72A C73A -154(4) . . . . ?
C70A C69A C68A C67A 0.0 . . . . ?
C69A C68A C67A C66A 0.0 . . . . ?
C67A C66A C71A C70A 0.0 . . . . ?
C67A C66A C71A C72A -156(4) . . . . ?
C67A C66A B2A C39 -129(3) . . . . ?
C67A C66A B2A Cl2A -5(3) . . . . ?
C67A C66A B2A C76A 104(5) . . . . ?
C72A C71A C70A C69A 164(3) . . . . ?
C73A C74A C75A C76A 176(5) 2_665 . . . ?
C74A C75A C76A C74A -7(11) . . . 2_665 ?
C74A C75A C76A B2A -178(4) . . . . ?
C74A C76A B2A C39 -52(7) 2_665 . . . ?
C74A C76A B2A Cl2A -177(6) 2_665 . . . ?
C74A C76A B2A C66A 77(7) 2_665 . . . ?
C75A C76A B2A C39 120(6) . . . . ?
C75A C76A B2A Cl2A -5(6) . . . . ?
C75A C76A B2A C66A -111(6) . . . . ?
C76A C74A C75A C76A 7(11) 2_665 . . . ?
B2A C66A C71A C70A 172(3) . . . . ?
B2A C66A C71A C72A 16(4) . . . . ?
B2A C66A C67A C68A -170(4) . . . . ?
C77 C78 C79 C80 176.7(8) . . . . ?
C77 C78 C83 C82 -177.3(10) . . . . ?
C78 C79 C80 C81 2.6(17) . . . . ?
C79 C78 C83 C82 3(2) . . . . ?
C79 C80 C81 C82 -1(2) . . . . ?
C80 C81 C82 C83 1(3) . . . . ?
C81 C82 C83 C78 -1(3) . . . . ?
C83 C78 C79 C80 -3.2(17) . . . . ?
