#------------------------------------------------------------------------------
#$Date: 2025-01-11 10:06:07 +0200 (Sat, 11 Jan 2025) $
#$Revision: 297289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061760.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_7061760
loop_
_publ_author_name
'Wang, Jing'
'Li, Zenghui'
'You, Gaoqiang'
'Xu, Liang'
'Gao, Pin'
'Rao, Bin'
_publ_section_title
;
 Regioselective transformation of 3-phosphoryl benzyne intermediates to
 diverse phosphorus-substituted arenes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17049
_journal_page_last               17054
_journal_paper_doi               10.1039/D2NJ03638J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C21 H31 Br N5 O2 P'
_chemical_formula_weight         496.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-03-02 deposited with the CCDC.	2022-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.4710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.2044(5)
_cell_length_b                   28.6736(9)
_cell_length_c                   21.3349(7)
_cell_measurement_reflns_used    4546
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.55
_cell_volume                     9455.7(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            140593
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.360
_diffrn_reflns_theta_min         2.662
_exptl_absorpt_coefficient_mu    3.225
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.861
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         18651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+4.9757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16716
_reflns_number_total             18651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03638j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
Adding full bibliography for 7061758--7061760.cif.

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C84 H124 Br4 N20 O8 P4'
_cod_original_formula_weight         1985.54
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061760
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.07219(2) 0.41340(2) -0.22617(2) 0.05516(8) Uani 1 1 d . . . . .
Br2 Br 1.13301(2) 0.42187(2) 1.04432(2) 0.04683(6) Uani 1 1 d . . . . .
Br3 Br 0.68851(2) 0.05353(2) 1.23536(2) 0.05301(7) Uani 1 1 d . . . . .
Br4 Br 0.43027(2) 0.09335(2) -0.00210(2) 0.04277(6) Uani 1 1 d . . . . .
C1 C 0.26769(13) 0.44772(6) 0.29634(10) 0.0329(4) Uani 1 1 d . . . . .
H1A H 0.302827 0.475816 0.295432 0.039 Uiso 1 1 calc R U . . .
H1B H 0.276703 0.439377 0.342944 0.039 Uiso 1 1 calc R U . . .
C2 C 0.17288(16) 0.45943(9) 0.26482(13) 0.0527(6) Uani 1 1 d . . . . .
H2A H 0.163107 0.467288 0.218449 0.079 Uiso 1 1 calc R U . . .
H2B H 0.157076 0.486101 0.287559 0.079 Uiso 1 1 calc R U . . .
H2C H 0.137255 0.432461 0.268096 0.079 Uiso 1 1 calc R U . . .
C3 C 0.31610(13) 0.42091(7) 0.20187(9) 0.0336(4) Uani 1 1 d . . . . .
H3A H 0.275136 0.445522 0.179187 0.040 Uiso 1 1 calc R U . . .
H3B H 0.304833 0.392989 0.173253 0.040 Uiso 1 1 calc R U . . .
C4 C 0.40694(15) 0.43750(9) 0.21013(13) 0.0527(6) Uani 1 1 d . . . . .
H4A H 0.421105 0.463012 0.242148 0.079 Uiso 1 1 calc R U . . .
H4B H 0.411309 0.448605 0.167795 0.079 Uiso 1 1 calc R U . . .
H4C H 0.447522 0.411678 0.225803 0.079 Uiso 1 1 calc R U . . .
C5 C 0.45403(11) 0.34658(7) 0.32530(10) 0.0334(4) Uani 1 1 d . . . . .
H5A H 0.444928 0.379961 0.333076 0.040 Uiso 1 1 calc R U . . .
H5B H 0.498170 0.344813 0.301824 0.040 Uiso 1 1 calc R U . . .
C6 C 0.48941(14) 0.32253(8) 0.39134(10) 0.0429(5) Uani 1 1 d . . . . .
H6A H 0.445682 0.323129 0.414623 0.064 Uiso 1 1 calc R U . . .
H6B H 0.541539 0.338817 0.417532 0.064 Uiso 1 1 calc R U . . .
H6C H 0.503855 0.290113 0.384514 0.064 Uiso 1 1 calc R U . . .
C7 C 0.37142(11) 0.27642(6) 0.27294(9) 0.0284(3) Uani 1 1 d . . . . .
H7A H 0.313820 0.266773 0.244203 0.034 Uiso 1 1 calc R U . . .
H7B H 0.381213 0.260841 0.315975 0.034 Uiso 1 1 calc R U . . .
C8 C 0.44037(14) 0.26058(9) 0.24242(12) 0.0470(5) Uani 1 1 d . . . . .
H8A H 0.433034 0.277307 0.201041 0.071 Uiso 1 1 calc R U . . .
H8B H 0.434650 0.226977 0.233808 0.071 Uiso 1 1 calc R U . . .
H8C H 0.497831 0.267252 0.272738 0.071 Uiso 1 1 calc R U . . .
C9 C 0.19730(10) 0.32923(5) 0.21503(8) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.20189(10) 0.31697(5) 0.15189(8) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.12907(10) 0.29927(5) 0.10423(8) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.04854(10) 0.29340(5) 0.11494(8) 0.0236(3) Uani 1 1 d . . . . .
H12 H -0.000196 0.281438 0.081976 0.028 Uiso 1 1 calc R U . . .
C13 C 0.04437(10) 0.30601(6) 0.17598(9) 0.0245(3) Uani 1 1 d . . . . .
H13 H -0.008995 0.302933 0.185513 0.029 Uiso 1 1 calc R U . . .
C14 C 0.11725(10) 0.32344(5) 0.22506(8) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.111125 0.331506 0.266626 0.027 Uiso 1 1 calc R U . . .
C15 C 0.11034(12) 0.27097(6) -0.01236(8) 0.0296(4) Uani 1 1 d . . . . .
H15A H 0.066929 0.248565 -0.006222 0.036 Uiso 1 1 calc R U . . .
H15B H 0.151485 0.253429 -0.029601 0.036 Uiso 1 1 calc R U . . .
C16 C 0.06484(11) 0.30701(6) -0.06265(8) 0.0246(3) Uani 1 1 d . . . . .
C17 C 0.11310(11) 0.33864(7) -0.08645(9) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.174409 0.338414 -0.069315 0.036 Uiso 1 1 calc R U . . .
C18 C 0.07309(13) 0.37044(7) -0.13475(9) 0.0345(4) Uani 1 1 d . . . . .
H18 H 0.106320 0.392164 -0.150631 0.041 Uiso 1 1 calc R U . . .
C19 C -0.01613(13) 0.37005(7) -0.15949(8) 0.0331(4) Uani 1 1 d . . . . .
C20 C -0.06557(12) 0.33917(7) -0.13690(9) 0.0344(4) Uani 1 1 d . . . . .
H20 H -0.126822 0.339354 -0.154526 0.041 Uiso 1 1 calc R U . . .
C21 C -0.02474(12) 0.30771(6) -0.08797(9) 0.0306(4) Uani 1 1 d . . . . .
H21 H -0.058358 0.286478 -0.071655 0.037 Uiso 1 1 calc R U . . .
C22 C 0.51016(14) 0.42949(8) 0.52977(11) 0.0432(5) Uani 1 1 d . . . . .
H22A H 0.550550 0.418692 0.506017 0.052 Uiso 1 1 calc R U . . .
H22B H 0.515854 0.463801 0.534135 0.052 Uiso 1 1 calc R U . . .
C23 C 0.41833(16) 0.41791(10) 0.48859(11) 0.0540(6) Uani 1 1 d . . . . .
H23A H 0.410596 0.383992 0.486372 0.081 Uiso 1 1 calc R U . . .
H23B H 0.407965 0.430390 0.444124 0.081 Uiso 1 1 calc R U . . .
H23C H 0.377239 0.431897 0.508720 0.081 Uiso 1 1 calc R U . . .
C24 C 0.47638(13) 0.41601(8) 0.63452(10) 0.0382(4) Uani 1 1 d . . . . .
H24A H 0.499362 0.400480 0.677711 0.046 Uiso 1 1 calc R U . . .
H24B H 0.420070 0.401450 0.611365 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4626(2) 0.46742(10) 0.64510(14) 0.0702(9) Uani 1 1 d . . . . .
H25A H 0.518868 0.482829 0.662575 0.105 Uiso 1 1 calc R U . . .
H25B H 0.429458 0.470836 0.676403 0.105 Uiso 1 1 calc R U . . .
H25C H 0.430726 0.481793 0.603148 0.105 Uiso 1 1 calc R U . . .
C26 C 0.73032(12) 0.34145(7) 0.56027(10) 0.0336(4) Uani 1 1 d . . . . .
H26A H 0.764027 0.356042 0.533717 0.040 Uiso 1 1 calc R U . . .
H26B H 0.688907 0.319394 0.531482 0.040 Uiso 1 1 calc R U . . .
C27 C 0.79165(14) 0.31428(7) 0.61585(12) 0.0430(5) Uani 1 1 d . . . . .
H27A H 0.829007 0.336031 0.647242 0.065 Uiso 1 1 calc R U . . .
H27B H 0.827348 0.293620 0.598118 0.065 Uiso 1 1 calc R U . . .
H27C H 0.758268 0.295617 0.638174 0.065 Uiso 1 1 calc R U . . .
C28 C 0.73027(14) 0.42087(7) 0.60551(13) 0.0434(5) Uani 1 1 d . . . . .
H28A H 0.789372 0.412453 0.632841 0.052 Uiso 1 1 calc R U . . .
H28B H 0.702121 0.438331 0.633533 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7363(2) 0.45225(9) 0.5489(2) 0.0784(10) Uani 1 1 d . . . . .
H29A H 0.752730 0.433454 0.516235 0.118 Uiso 1 1 calc R U . . .
H29B H 0.779905 0.476467 0.565986 0.118 Uiso 1 1 calc R U . . .
H29C H 0.679967 0.466893 0.528413 0.118 Uiso 1 1 calc R U . . .
C30 C 0.63757(10) 0.35414(6) 0.69699(8) 0.0218(3) Uani 1 1 d . . . . .
C31 C 0.64632(10) 0.30867(6) 0.72005(8) 0.0236(3) Uani 1 1 d . . . . .
H31 H 0.629059 0.283959 0.689223 0.028 Uiso 1 1 calc R U . . .
C32 C 0.67981(11) 0.29747(6) 0.78745(9) 0.0256(3) Uani 1 1 d . . . . .
H32 H 0.685439 0.265607 0.800248 0.031 Uiso 1 1 calc R U . . .
C33 C 0.70447(10) 0.33130(6) 0.83500(8) 0.0249(3) Uani 1 1 d . . . . .
H33 H 0.726656 0.323912 0.880379 0.030 Uiso 1 1 calc R U . . .
C34 C 0.69480(10) 0.37737(6) 0.81227(8) 0.0229(3) Uani 1 1 d . . . . .
C35 C 0.66460(10) 0.38918(6) 0.74557(8) 0.0236(3) Uani 1 1 d . . . . .
C36 C 0.73779(12) 0.42861(7) 0.91453(9) 0.0321(4) Uani 1 1 d . . . . .
H36A H 0.710087 0.405986 0.936937 0.038 Uiso 1 1 calc R U . . .
H36B H 0.718445 0.460234 0.922395 0.038 Uiso 1 1 calc R U . . .
C37 C 0.83465(12) 0.42552(6) 0.94402(8) 0.0267(3) Uani 1 1 d . . . . .
C38 C 0.88886(12) 0.45486(6) 0.92228(8) 0.0278(3) Uani 1 1 d . . . . .
H38 H 0.864550 0.475991 0.887305 0.033 Uiso 1 1 calc R U . . .
C39 C 0.97756(12) 0.45370(6) 0.95084(9) 0.0316(4) Uani 1 1 d . . . . .
H39 H 1.014338 0.473503 0.935467 0.038 Uiso 1 1 calc R U . . .
C40 C 1.01174(12) 0.42304(6) 1.00239(9) 0.0310(4) Uani 1 1 d . . . . .
C41 C 0.95980(13) 0.39340(6) 1.02450(9) 0.0339(4) Uani 1 1 d . . . . .
H41 H 0.984345 0.372559 1.059787 0.041 Uiso 1 1 calc R U . . .
C42 C 0.87104(13) 0.39437(6) 0.99455(9) 0.0324(4) Uani 1 1 d . . . . .
H42 H 0.834812 0.373484 1.008781 0.039 Uiso 1 1 calc R U . . .
C43 C 0.39595(12) 0.08489(7) 0.67350(9) 0.0318(4) Uani 1 1 d . . . . .
H43A H 0.445326 0.102574 0.702336 0.038 Uiso 1 1 calc R U . . .
H43B H 0.380944 0.098984 0.629138 0.038 Uiso 1 1 calc R U . . .
C44 C 0.42319(15) 0.03477(8) 0.66954(12) 0.0470(5) Uani 1 1 d . . . . .
H44A H 0.434262 0.019959 0.712675 0.070 Uiso 1 1 calc R U . . .
H44B H 0.475994 0.033972 0.656179 0.070 Uiso 1 1 calc R U . . .
H44C H 0.376956 0.017924 0.637195 0.070 Uiso 1 1 calc R U . . .
C45 C 0.24090(12) 0.06664(7) 0.65927(9) 0.0352(4) Uani 1 1 d . . . . .
H45A H 0.194361 0.073542 0.679163 0.042 Uiso 1 1 calc R U . . .
H45B H 0.249859 0.032458 0.661139 0.042 Uiso 1 1 calc R U . . .
C46 C 0.21076(15) 0.08167(8) 0.58744(11) 0.0463(5) Uani 1 1 d . . . . .
H46A H 0.212282 0.115766 0.584816 0.069 Uiso 1 1 calc R U . . .
H46B H 0.151504 0.070682 0.566924 0.069 Uiso 1 1 calc R U . . .
H46C H 0.249111 0.068219 0.564382 0.069 Uiso 1 1 calc R U . . .
C47 C 0.18928(13) 0.15670(7) 0.79751(11) 0.0382(4) Uani 1 1 d . . . . .
H47A H 0.133704 0.142114 0.796977 0.046 Uiso 1 1 calc R U . . .
H47B H 0.176546 0.180840 0.762737 0.046 Uiso 1 1 calc R U . . .
C48 C 0.2279(2) 0.18009(10) 0.86321(15) 0.0657(7) Uani 1 1 d . . . . .
H48A H 0.237554 0.156805 0.898298 0.099 Uiso 1 1 calc R U . . .
H48B H 0.188029 0.204066 0.869548 0.099 Uiso 1 1 calc R U . . .
H48C H 0.283109 0.194581 0.864417 0.099 Uiso 1 1 calc R U . . .
C49 C 0.26308(11) 0.07945(6) 0.82398(9) 0.0301(4) Uani 1 1 d . . . . .
H49A H 0.294230 0.089095 0.869503 0.036 Uiso 1 1 calc R U . . .
H49B H 0.301569 0.058368 0.808825 0.036 Uiso 1 1 calc R U . . .
C50 C 0.18195(15) 0.05297(8) 0.82405(14) 0.0502(6) Uani 1 1 d . . . . .
H50A H 0.147071 0.072219 0.844408 0.075 Uiso 1 1 calc R U . . .
H50B H 0.198205 0.023972 0.849033 0.075 Uiso 1 1 calc R U . . .
H50C H 0.148218 0.045614 0.778736 0.075 Uiso 1 1 calc R U . . .
C51 C 0.41848(10) 0.14734(6) 0.79691(8) 0.0225(3) Uani 1 1 d . . . . .
C52 C 0.44492(11) 0.19327(6) 0.80774(8) 0.0243(3) Uani 1 1 d . . . . .
H52 H 0.407511 0.217024 0.784091 0.029 Uiso 1 1 calc R U . . .
C53 C 0.52509(11) 0.20643(6) 0.85241(8) 0.0250(3) Uani 1 1 d . . . . .
H53 H 0.539314 0.238603 0.858288 0.030 Uiso 1 1 calc R U . . .
C54 C 0.58297(10) 0.17407(6) 0.88753(8) 0.0241(3) Uani 1 1 d . . . . .
H54 H 0.637245 0.182748 0.917232 0.029 Uiso 1 1 calc R U . . .
C55 C 0.55693(10) 0.12728(6) 0.87680(8) 0.0220(3) Uani 1 1 d . . . . .
C56 C 0.47704(10) 0.11355(6) 0.83397(8) 0.0221(3) Uani 1 1 d . . . . .
C57 C 0.68313(11) 0.07943(6) 0.94685(9) 0.0292(4) Uani 1 1 d . . . . .
H57A H 0.719796 0.106516 0.944174 0.035 Uiso 1 1 calc R U . . .
H57B H 0.708945 0.051433 0.933037 0.035 Uiso 1 1 calc R U . . .
C58 C 0.68384(10) 0.07326(6) 1.01731(9) 0.0256(3) Uani 1 1 d . . . . .
C59 C 0.63647(11) 0.03760(6) 1.03462(9) 0.0282(3) Uani 1 1 d . . . . .
H59 H 0.603164 0.017159 1.001607 0.034 Uiso 1 1 calc R U . . .
C60 C 0.63714(12) 0.03145(6) 1.09932(9) 0.0322(4) Uani 1 1 d . . . . .
H60 H 0.603966 0.007441 1.110848 0.039 Uiso 1 1 calc R U . . .
C61 C 0.68741(12) 0.06121(7) 1.14658(9) 0.0320(4) Uani 1 1 d . . . . .
C62 C 0.73583(12) 0.09638(7) 1.13118(10) 0.0344(4) Uani 1 1 d . . . . .
H62 H 0.770470 0.116099 1.164585 0.041 Uiso 1 1 calc R U . . .
C63 C 0.73326(11) 0.10259(6) 1.06618(10) 0.0310(4) Uani 1 1 d . . . . .
H63 H 0.765577 0.127125 1.054914 0.037 Uiso 1 1 calc R U . . .
C64 C 0.94844(11) 0.22344(6) 0.46898(9) 0.0282(3) Uani 1 1 d . . . . .
H64A H 0.939729 0.231775 0.422405 0.034 Uiso 1 1 calc R U . . .
H64B H 1.006050 0.235125 0.494934 0.034 Uiso 1 1 calc R U . . .
C65 C 0.87954(13) 0.24722(7) 0.49254(11) 0.0389(4) Uani 1 1 d . . . . .
H65A H 0.822371 0.235529 0.467364 0.058 Uiso 1 1 calc R U . . .
H65B H 0.882024 0.280981 0.486174 0.058 Uiso 1 1 calc R U . . .
H65C H 0.889730 0.240518 0.539293 0.058 Uiso 1 1 calc R U . . .
C66 C 0.95627(14) 0.15420(7) 0.54164(9) 0.0367(4) Uani 1 1 d . . . . .
H66A H 0.960974 0.119792 0.540885 0.044 Uiso 1 1 calc R U . . .
H66B H 0.903236 0.161867 0.553437 0.044 Uiso 1 1 calc R U . . .
C67 C 1.03410(17) 0.17329(9) 0.59467(11) 0.0513(6) Uani 1 1 d . . . . .
H67A H 1.086178 0.169557 0.580834 0.077 Uiso 1 1 calc R U . . .
H67B H 1.041218 0.156180 0.635715 0.077 Uiso 1 1 calc R U . . .
H67C H 1.025035 0.206449 0.601617 0.077 Uiso 1 1 calc R U . . .
C68 C 0.84783(13) 0.08141(7) 0.42124(11) 0.0380(4) Uani 1 1 d . . . . .
H68A H 0.817760 0.070239 0.376261 0.046 Uiso 1 1 calc R U . . .
H68B H 0.822339 0.111878 0.427077 0.046 Uiso 1 1 calc R U . . .
C69 C 0.83222(18) 0.04689(9) 0.47061(15) 0.0605(7) Uani 1 1 d . . . . .
H69A H 0.855359 0.016308 0.464059 0.091 Uiso 1 1 calc R U . . .
H69B H 0.769944 0.044242 0.464273 0.091 Uiso 1 1 calc R U . . .
H69C H 0.861289 0.057867 0.515296 0.091 Uiso 1 1 calc R U . . .
C70 C 0.98457(14) 0.04782(7) 0.40953(13) 0.0462(5) Uani 1 1 d . . . . .
H70A H 0.973058 0.019790 0.432678 0.055 Uiso 1 1 calc R U . . .
H70B H 1.047704 0.053616 0.424768 0.055 Uiso 1 1 calc R U . . .
C71 C 0.9573(2) 0.03789(11) 0.33605(16) 0.0747(9) Uani 1 1 d . . . . .
H71A H 0.894632 0.032706 0.320249 0.112 Uiso 1 1 calc R U . . .
H71B H 0.987302 0.009998 0.327687 0.112 Uiso 1 1 calc R U . . .
H71C H 0.972288 0.064569 0.312907 0.112 Uiso 1 1 calc R U . . .
C72 C 0.92258(10) 0.16571(6) 0.34215(8) 0.0251(3) Uani 1 1 d . . . . .
C73 C 0.96692(11) 0.16908(6) 0.29587(9) 0.0273(3) Uani 1 1 d . . . . .
H73 H 1.025690 0.159432 0.307942 0.033 Uiso 1 1 calc R U . . .
C74 C 0.92871(11) 0.18614(6) 0.23186(9) 0.0287(4) Uani 1 1 d . . . . .
H74 H 0.962271 0.187246 0.202243 0.034 Uiso 1 1 calc R U . . .
C75 C 0.84429(11) 0.20127(6) 0.21083(8) 0.0256(3) Uani 1 1 d . . . . .
H75 H 0.818377 0.212896 0.167688 0.031 Uiso 1 1 calc R U . . .
C76 C 0.79904(10) 0.19836(6) 0.25741(8) 0.0231(3) Uani 1 1 d . . . . .
C77 C 0.83530(10) 0.18083(6) 0.32077(8) 0.0243(3) Uani 1 1 d . . . . .
C78 C 0.64938(11) 0.23172(6) 0.20175(9) 0.0271(3) Uani 1 1 d . . . . .
H78A H 0.675305 0.254708 0.178577 0.033 Uiso 1 1 calc R U . . .
H78B H 0.608558 0.248611 0.220061 0.033 Uiso 1 1 calc R U . . .
C79 C 0.59991(10) 0.19596(6) 0.15295(8) 0.0238(3) Uani 1 1 d . . . . .
C80 C 0.59706(11) 0.19892(6) 0.08750(9) 0.0281(3) Uani 1 1 d . . . . .
H80 H 0.629928 0.222189 0.074086 0.034 Uiso 1 1 calc R U . . .
C81 C 0.54677(12) 0.16828(7) 0.04139(9) 0.0308(4) Uani 1 1 d . . . . .
H81 H 0.543871 0.170810 -0.003618 0.037 Uiso 1 1 calc R U . . .
C82 C 0.50103(11) 0.13408(6) 0.06206(9) 0.0284(4) Uani 1 1 d . . . . .
C83 C 0.50429(11) 0.12936(6) 0.12727(9) 0.0298(4) Uani 1 1 d . . . . .
H83 H 0.473400 0.105094 0.140688 0.036 Uiso 1 1 calc R U . . .
C84 C 0.55359(11) 0.16078(6) 0.17268(9) 0.0276(3) Uani 1 1 d . . . . .
H84 H 0.555847 0.158337 0.217566 0.033 Uiso 1 1 calc R U . . .
N1 N 0.29863(9) 0.40920(5) 0.26391(7) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.37212(8) 0.32715(5) 0.28230(7) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.26965(9) 0.31844(5) 0.12520(7) 0.0256(3) Uani 1 1 d . . . . .
N4 N 0.24162(9) 0.30283(5) 0.06522(7) 0.0281(3) Uani 1 1 d . . . . .
N5 N 0.15743(9) 0.29088(5) 0.05147(7) 0.0245(3) Uani 1 1 d . . . . .
N6 N 0.68111(9) 0.37816(5) 0.58192(7) 0.0271(3) Uani 1 1 d . . . . .
N7 N 0.53659(9) 0.40875(5) 0.59606(8) 0.0285(3) Uani 1 1 d . . . . .
N8 N 0.66362(10) 0.43717(5) 0.74060(8) 0.0313(3) Uani 1 1 d . . . . .
N9 N 0.69026(11) 0.45442(5) 0.79995(8) 0.0341(3) Uani 1 1 d . . . . .
N10 N 0.70912(10) 0.41914(5) 0.84388(7) 0.0276(3) Uani 1 1 d . . . . .
N11 N 0.32125(9) 0.08928(5) 0.69912(7) 0.0270(3) Uani 1 1 d . . . . .
N12 N 0.24475(9) 0.12097(5) 0.78171(7) 0.0258(3) Uani 1 1 d . . . . .
N13 N 0.47248(9) 0.06554(5) 0.83522(7) 0.0266(3) Uani 1 1 d . . . . .
N14 N 0.54462(10) 0.05000(5) 0.87560(7) 0.0287(3) Uani 1 1 d . . . . .
N15 N 0.59647(9) 0.08663(5) 0.90126(7) 0.0253(3) Uani 1 1 d . . . . .
N16 N 0.94686(10) 0.17228(5) 0.47497(7) 0.0274(3) Uani 1 1 d . . . . .
N17 N 0.94003(10) 0.08801(5) 0.42784(8) 0.0307(3) Uani 1 1 d . . . . .
N18 N 0.77370(9) 0.18352(6) 0.35351(8) 0.0313(3) Uani 1 1 d . . . . .
N19 N 0.70398(9) 0.20197(6) 0.31372(8) 0.0319(3) Uani 1 1 d . . . . .
N20 N 0.71763(9) 0.21131(5) 0.25552(7) 0.0258(3) Uani 1 1 d . . . . .
O1 O 0.25645(7) 0.35298(4) 0.34333(5) 0.0245(2) Uani 1 1 d . . . . .
O2 O 0.56187(8) 0.31775(4) 0.57711(6) 0.0280(2) Uani 1 1 d . . . . .
O3 O 0.28080(8) 0.18019(4) 0.70275(6) 0.0300(3) Uani 1 1 d . . . . .
O4 O 1.07260(8) 0.13855(5) 0.42871(6) 0.0331(3) Uani 1 1 d . . . . .
O5 O 0.38684(10) 0.29361(6) 0.55609(8) 0.0493(4) Uani 1 1 d . . . . .
H90C H 0.448432 0.296711 0.566038 0.059 Uiso 1 1 d R U . . .
H90D H 0.374122 0.263271 0.569798 0.059 Uiso 1 1 d R U . . .
O6 O 0.31964(15) 0.20866(7) 0.58943(10) 0.0564(5) Uani 1 1 d . . . . .
O7 O 0.17772(10) 0.21811(6) 0.47765(9) 0.0540(4) Uani 1 1 d . . . . .
H7E H 0.150486 0.195035 0.456052 0.065 Uiso 1 1 d R U . . .
H7F H 0.207236 0.230905 0.455512 0.065 Uiso 1 1 d R U . . .
O8 O 0.28747(14) 0.27435(7) 0.42651(11) 0.0511(4) Uani 1 1 d . . . . .
P1 P 0.28260(2) 0.35477(2) 0.28201(2) 0.01920(8) Uani 1 1 d . . . . .
P2 P 0.59943(3) 0.36248(2) 0.60849(2) 0.02178(8) Uani 1 1 d . . . . .
P3 P 0.31173(3) 0.13652(2) 0.74035(2) 0.02269(8) Uani 1 1 d . . . . .
P4 P 0.97838(3) 0.14087(2) 0.42203(2) 0.02507(9) Uani 1 1 d . . . . .
H401 H 0.311(2) 0.2029(11) 0.6239(16) 0.060(9) Uiso 1 1 d . . . . .
H402 H 0.2748(19) 0.2953(12) 0.3995(16) 0.061(9) Uiso 1 1 d . . . . .
H404 H 0.279(2) 0.2148(11) 0.5738(16) 0.052(10) Uiso 1 1 d . . . . .
H405 H 0.304(2) 0.2863(13) 0.4515(18) 0.064(13) Uiso 1 1 d . . . . .
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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N1 C1 C2 113.62(17) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 114.31(17) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 115.06(16) . . ?
N2 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 112.17(16) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 115.84(14) . . ?
C14 C9 P1 116.93(12) . . ?
C10 C9 P1 127.13(12) . . ?
N3 C10 C11 108.20(14) . . ?
N3 C10 C9 131.31(14) . . ?
C11 C10 C9 120.48(14) . . ?
N5 C11 C12 132.62(15) . . ?
N5 C11 C10 104.16(14) . . ?
C12 C11 C10 123.21(15) . . ?
C13 C12 C11 115.90(15) . . ?
C13 C12 H12 122.0 . . ?
C11 C12 H12 122.0 . . ?
C12 C13 C14 121.86(15) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 122.70(15) . . ?
C9 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N5 C15 C16 113.63(14) . . ?
N5 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N5 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C21 C16 C17 119.07(16) . . ?
C21 C16 C15 121.05(16) . . ?
C17 C16 C15 119.81(16) . . ?
C18 C17 C16 120.87(17) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 118.81(18) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 121.60(17) . . ?
C20 C19 Br1 119.04(15) . . ?
C18 C19 Br1 119.36(15) . . ?
C19 C20 C21 119.07(17) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C16 C21 C20 120.57(17) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N7 C22 C23 114.73(18) . . ?
N7 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N7 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C25 111.9(2) . . ?
N7 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
N7 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 114.27(16) . . ?
N6 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N6 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 C29 112.1(2) . . ?
N6 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N6 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 115.57(15) . . ?
C31 C30 P2 117.35(12) . . ?
C35 C30 P2 126.96(12) . . ?
C30 C31 C32 122.84(15) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C33 C32 C31 121.92(15) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 115.67(15) . . ?
C32 C33 H33 122.2 . . ?
C34 C33 H33 122.2 . . ?
N10 C34 C33 132.43(16) . . ?
N10 C34 C35 104.28(14) . . ?
C33 C34 C35 123.29(15) . . ?
N8 C35 C34 108.15(15) . . ?
N8 C35 C30 131.14(15) . . ?
C34 C35 C30 120.63(15) . . ?
N10 C36 C37 112.82(14) . . ?
N10 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
N10 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C42 C37 C38 118.95(17) . . ?
C42 C37 C36 120.55(17) . . ?
C38 C37 C36 120.47(16) . . ?
C39 C38 C37 120.98(16) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 118.65(17) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C41 C40 C39 121.59(17) . . ?
C41 C40 Br2 118.74(14) . . ?
C39 C40 Br2 119.67(15) . . ?
C40 C41 C42 119.09(17) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C37 120.69(17) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
N11 C43 C44 112.78(17) . . ?
N11 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
N11 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 C46 114.60(17) . . ?
N11 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
N11 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N12 C47 C48 114.32(19) . . ?
N12 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
N12 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N12 C49 C50 112.97(16) . . ?
N12 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
N12 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 115.81(15) . . ?
C52 C51 P3 117.38(12) . . ?
C56 C51 P3 126.75(13) . . ?
C51 C52 C53 122.92(15) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 121.84(15) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 115.77(15) . . ?
C53 C54 H54 122.1 . . ?
C55 C54 H54 122.1 . . ?
N15 C55 C56 104.31(14) . . ?
N15 C55 C54 132.37(16) . . ?
C56 C55 C54 123.32(15) . . ?
N13 C56 C55 108.23(14) . . ?
N13 C56 C51 131.41(15) . . ?
C55 C56 C51 120.32(15) . . ?
N15 C57 C58 113.41(14) . . ?
N15 C57 H57A 108.9 . . ?
C58 C57 H57A 108.9 . . ?
N15 C57 H57B 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C63 C58 C59 118.95(17) . . ?
C63 C58 C57 120.41(16) . . ?
C59 C58 C57 120.63(16) . . ?
C60 C59 C58 121.08(17) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C59 118.24(17) . . ?
C61 C60 H60 120.9 . . ?
C59 C60 H60 120.9 . . ?
C62 C61 C60 122.06(17) . . ?
C62 C61 Br3 119.15(14) . . ?
C60 C61 Br3 118.79(15) . . ?
C61 C62 C63 119.00(17) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C58 120.66(17) . . ?
C62 C63 H63 119.7 . . ?
C58 C63 H63 119.7 . . ?
N16 C64 C65 112.65(15) . . ?
N16 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 C67 114.36(17) . . ?
N16 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
N16 C66 H66B 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N17 C68 C69 113.13(19) . . ?
N17 C68 H68A 109.0 . . ?
C69 C68 H68A 109.0 . . ?
N17 C68 H68B 109.0 . . ?
C69 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N17 C70 C71 113.91(19) . . ?
N17 C70 H70A 108.8 . . ?
C71 C70 H70A 108.8 . . ?
N17 C70 H70B 108.8 . . ?
C71 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 115.43(16) . . ?
C73 C72 P4 118.44(13) . . ?
C77 C72 P4 126.09(13) . . ?
C72 C73 C74 122.94(16) . . ?
C72 C73 H73 118.5 . . ?
C74 C73 H73 118.5 . . ?
C75 C74 C73 122.08(16) . . ?
C75 C74 H74 119.0 . . ?
C73 C74 H74 119.0 . . ?
C74 C75 C76 115.47(16) . . ?
C74 C75 H75 122.3 . . ?
C76 C75 H75 122.3 . . ?
N20 C76 C77 104.46(14) . . ?
N20 C76 C75 132.18(16) . . ?
C77 C76 C75 123.34(15) . . ?
N18 C77 C76 108.16(14) . . ?
N18 C77 C72 131.06(16) . . ?
C76 C77 C72 120.74(15) . . ?
N20 C78 C79 113.03(14) . . ?
N20 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
N20 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C84 119.32(16) . . ?
C80 C79 C78 120.25(15) . . ?
C84 C79 C78 120.37(15) . . ?
C79 C80 C81 120.73(16) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C82 C81 C80 118.79(16) . . ?
C82 C81 H81 120.6 . . ?
C80 C81 H81 120.6 . . ?
C81 C82 C83 121.96(17) . . ?
C81 C82 Br4 118.22(14) . . ?
C83 C82 Br4 119.81(14) . . ?
C82 C83 C84 118.62(16) . . ?
C82 C83 H83 120.7 . . ?
C84 C83 H83 120.7 . . ?
C83 C84 C79 120.54(16) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
C1 N1 C3 115.89(14) . . ?
C1 N1 P1 120.12(12) . . ?
C3 N1 P1 120.88(12) . . ?
C7 N2 C5 115.28(14) . . ?
C7 N2 P1 120.26(11) . . ?
C5 N2 P1 116.48(12) . . ?
N4 N3 C10 107.99(13) . . ?
N3 N4 N5 109.41(13) . . ?
N4 N5 C11 110.24(13) . . ?
N4 N5 C15 120.79(14) . . ?
C11 N5 C15 128.95(15) . . ?
C28 N6 C26 114.48(15) . . ?
C28 N6 P2 121.25(13) . . ?
C26 N6 P2 118.52(12) . . ?
C24 N7 C22 115.41(15) . . ?
C24 N7 P2 120.54(13) . . ?
C22 N7 P2 117.88(13) . . ?
N9 N8 C35 108.08(14) . . ?
N8 N9 N10 109.22(14) . . ?
N9 N10 C34 110.25(14) . . ?
N9 N10 C36 120.77(14) . . ?
C34 N10 C36 128.95(15) . . ?
C45 N11 C43 115.43(14) . . ?
C45 N11 P3 117.50(12) . . ?
C43 N11 P3 119.12(12) . . ?
C47 N12 C49 116.72(14) . . ?
C47 N12 P3 118.70(12) . . ?
C49 N12 P3 120.15(11) . . ?
N14 N13 C56 108.13(14) . . ?
N13 N14 N15 109.03(13) . . ?
N14 N15 C55 110.30(14) . . ?
N14 N15 C57 120.96(14) . . ?
C55 N15 C57 128.71(15) . . ?
C64 N16 C66 115.67(14) . . ?
C64 N16 P4 117.99(11) . . ?
C66 N16 P4 120.41(13) . . ?
C68 N17 C70 116.02(16) . . ?
C68 N17 P4 120.25(12) . . ?
C70 N17 P4 118.09(14) . . ?
N19 N18 C77 108.04(14) . . ?
N18 N19 N20 109.24(13) . . ?
N19 N20 C76 110.10(14) . . ?
N19 N20 C78 120.55(14) . . ?
C76 N20 C78 129.35(15) . . ?
H90C O5 H90D 108.7 . . ?
H401 O6 H404 95(3) . . ?
H7E O7 H7F 108.8 . . ?
H402 O8 H405 99(4) . . ?
O1 P1 N1 110.16(7) . . ?
O1 P1 N2 117.43(7) . . ?
N1 P1 N2 104.78(7) . . ?
O1 P1 C9 109.05(7) . . ?
N1 P1 C9 109.49(7) . . ?
N2 P1 C9 105.64(7) . . ?
O2 P2 N7 118.18(8) . . ?
O2 P2 N6 109.96(7) . . ?
N7 P2 N6 104.27(8) . . ?
O2 P2 C30 108.61(7) . . ?
N7 P2 C30 105.95(8) . . ?
N6 P2 C30 109.57(7) . . ?
O3 P3 N11 118.27(8) . . ?
O3 P3 N12 110.21(7) . . ?
N11 P3 N12 104.19(8) . . ?
O3 P3 C51 108.28(8) . . ?
N11 P3 C51 105.81(8) . . ?
N12 P3 C51 109.81(7) . . ?
O4 P4 N16 118.68(8) . . ?
O4 P4 N17 110.37(8) . . ?
N16 P4 N17 104.43(8) . . ?
O4 P4 C72 108.29(8) . . ?
N16 P4 C72 105.08(8) . . ?
N17 P4 C72 109.66(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
Br1 C19 1.9020(18) . ?
Br2 C40 1.8993(19) . ?
Br3 C61 1.9015(18) . ?
Br4 C82 1.8998(18) . ?
C1 N1 1.469(2) . ?
C1 C2 1.518(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.473(2) . ?
C3 C4 1.506(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.477(2) . ?
C5 C6 1.518(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.468(2) . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.387(2) . ?
C9 C10 1.416(2) . ?
C9 P1 1.8173(16) . ?
C10 N3 1.381(2) . ?
C10 C11 1.401(2) . ?
C11 N5 1.359(2) . ?
C11 C12 1.401(2) . ?
C12 C13 1.373(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N5 1.463(2) . ?
C15 C16 1.513(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.389(2) . ?
C16 C17 1.389(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N7 1.474(2) . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N7 1.466(2) . ?
C24 C25 1.518(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N6 1.476(2) . ?
C26 C27 1.514(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N6 1.465(2) . ?
C28 C29 1.531(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.386(2) . ?
C30 C35 1.415(2) . ?
C30 P2 1.8175(17) . ?
C31 C32 1.413(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(2) . ?
C33 H33 0.9500 . ?
C34 N10 1.360(2) . ?
C34 C35 1.400(2) . ?
C35 N8 1.380(2) . ?
C36 N10 1.463(2) . ?
C36 C37 1.508(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.388(3) . ?
C37 C38 1.393(3) . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(3) . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N11 1.475(2) . ?
C43 C44 1.513(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N11 1.475(2) . ?
C45 C46 1.524(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N12 1.467(2) . ?
C47 C48 1.510(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N12 1.469(2) . ?
C49 C50 1.519(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.383(2) . ?
C51 C56 1.419(2) . ?
C51 P3 1.8141(17) . ?
C52 C53 1.412(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.404(2) . ?
C54 H54 0.9500 . ?
C55 N15 1.357(2) . ?
C55 C56 1.399(2) . ?
C56 N13 1.379(2) . ?
C57 N15 1.463(2) . ?
C57 C58 1.510(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.391(3) . ?
C58 C59 1.393(2) . ?
C59 C60 1.389(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(3) . ?
C62 C63 1.386(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 N16 1.473(2) . ?
C64 C65 1.517(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N16 1.478(2) . ?
C66 C67 1.521(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N17 1.470(2) . ?
C68 C69 1.521(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N17 1.473(2) . ?
C70 C71 1.523(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.388(2) . ?
C72 C77 1.418(2) . ?
C72 P4 1.8177(18) . ?
C73 C74 1.407(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.404(2) . ?
C75 H75 0.9500 . ?
C76 N20 1.359(2) . ?
C76 C77 1.396(2) . ?
C77 N18 1.382(2) . ?
C78 N20 1.456(2) . ?
C78 C79 1.509(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.386(2) . ?
C79 C84 1.396(2) . ?
C80 C81 1.386(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.379(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.383(3) . ?
C83 C84 1.387(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
N1 P1 1.6470(14) . ?
N2 P1 1.6513(14) . ?
N3 N4 1.302(2) . ?
N4 N5 1.351(2) . ?
N6 P2 1.6511(14) . ?
N7 P2 1.6445(14) . ?
N8 N9 1.306(2) . ?
N9 N10 1.350(2) . ?
N11 P3 1.6472(15) . ?
N12 P3 1.6523(14) . ?
N13 N14 1.305(2) . ?
N14 N15 1.354(2) . ?
N16 P4 1.6413(15) . ?
N17 P4 1.6571(15) . ?
N18 N19 1.304(2) . ?
N19 N20 1.352(2) . ?
O1 P1 1.4921(12) . ?
O2 P2 1.4897(12) . ?
O3 P3 1.4906(13) . ?
O4 P4 1.4916(13) . ?
O5 H90C 0.9601 . ?
O5 H90D 0.9597 . ?
O6 H401 0.81(3) . ?
O6 H404 0.67(3) . ?
O7 H7E 0.8500 . ?
O7 H7F 0.8499 . ?
O8 H402 0.82(3) . ?
O8 H405 0.62(3) . ?
