#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321184.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_4321184
loop_
_publ_author_name
'Katja Siegburg'
'Wilhelm Preetz'
_publ_contact_author
;
    Wilhelm Preetz
    Institut für Anorganische Chemie
    Universit ät Kiel
    Olshausenstrasse 40
    D-24098 Kiel
    Germany
;
_publ_contact_author_email       siegburg@ac.uni-kiel.de
_publ_contact_author_fax         '049 431 880 1520'
_publ_contact_author_phone       '049 431 880 2406'
_publ_section_title
;
 Synthesis of Monohalogeno Derivatives of closo-[B₉H₉]²⁻. Crystal
 Structures of (Ph₄P)₂[1-XB₉H₈]*CH₃CN (X = Cl, Br, I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3280
_journal_page_last               3282
_journal_paper_doi               10.1021/ic9913334
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C50 H51 B9 Cl N P2'
_chemical_formula_weight         860.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.470(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.658(10)
_cell_length_b                   32.862(6)
_cell_length_c                   13.787(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.02
_cell_volume                     4798(5)
_computing_cell_refinement       'CAD-4-PC ver. 1.5 (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD-4-PC ver. 1.5 (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND 2.0 (Bergerhoff, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12902
_diffrn_reflns_theta_full        22.96
_diffrn_reflns_theta_max         22.96
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  15000s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         11655
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+1.8118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                10738
_reflns_number_total             11655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9913334_1.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4798(2)
_cod_database_code               4321184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41821(8) 0.91957(3) 1.62884(6) 0.0271(2) Uani 1 1 d . . .
P2 P 1.05668(9) 0.59160(3) 0.86674(7) 0.0294(2) Uani 1 1 d . . .
P3 P 0.88070(8) 0.83381(3) 1.46755(6) 0.0276(2) Uani 1 1 d . . .
P4 P 0.58061(9) 0.68337(3) 1.03815(7) 0.0319(2) Uani 1 1 d . . .
Cl1 Cl 0.67556(10) 0.45961(4) 0.96687(7) 0.0455(3) Uani 1 1 d . . .
Cl2 Cl 1.47889(15) 0.67459(5) 0.41215(11) 0.0761(4) Uani 1 1 d . . .
CA11 C 0.4279(3) 0.92358(12) 1.5004(2) 0.0277(8) Uani 1 1 d . . .
CA12 C 0.5290(4) 0.94289(13) 1.4639(3) 0.0338(9) Uani 1 1 d . . .
HA12 H 0.5954 0.9539 1.5065 0.041 Uiso 1 1 calc R . .
CA13 C 0.5299(4) 0.94553(14) 1.3628(3) 0.0427(11) Uani 1 1 d . . .
HA13 H 0.5983 0.9580 1.3370 0.051 Uiso 1 1 calc R . .
CA14 C 0.4317(4) 0.93004(14) 1.3011(3) 0.0405(10) Uani 1 1 d . . .
HA14 H 0.4325 0.9324 1.2332 0.049 Uiso 1 1 calc R . .
CA15 C 0.3316(4) 0.91104(14) 1.3378(3) 0.0399(10) Uani 1 1 d . . .
HA15 H 0.2651 0.9003 1.2948 0.048 Uiso 1 1 calc R . .
CA16 C 0.3286(4) 0.90773(14) 1.4367(3) 0.0378(10) Uani 1 1 d . . .
HA16 H 0.2601 0.8949 1.4614 0.045 Uiso 1 1 calc R . .
CB11 C 0.5630(3) 0.93405(13) 1.6991(3) 0.0304(9) Uani 1 1 d . . .
CB12 C 0.6368(4) 0.90555(13) 1.7533(3) 0.0352(9) Uani 1 1 d . . .
HB12 H 0.6114 0.8782 1.7531 0.042 Uiso 1 1 calc R . .
CB13 C 0.7472(4) 0.91727(15) 1.8073(3) 0.0418(10) Uani 1 1 d . . .
HB13 H 0.7979 0.8978 1.8432 0.050 Uiso 1 1 calc R . .
CB14 C 0.7835(4) 0.95756(15) 1.8088(3) 0.0447(11) Uani 1 1 d . . .
HB14 H 0.8579 0.9655 1.8472 0.054 Uiso 1 1 calc R . .
CB15 C 0.7119(4) 0.98640(15) 1.7544(3) 0.0449(11) Uani 1 1 d . . .
HB15 H 0.7386 1.0137 1.7546 0.054 Uiso 1 1 calc R . .
CB16 C 0.6012(4) 0.97497(14) 1.7001(3) 0.0382(10) Uani 1 1 d . . .
HB16 H 0.5514 0.9945 1.6637 0.046 Uiso 1 1 calc R . .
CC11 C 0.3846(3) 0.86698(12) 1.6522(3) 0.0294(9) Uani 1 1 d . . .
CC12 C 0.4275(4) 0.83629(14) 1.5918(3) 0.0391(10) Uani 1 1 d . . .
HC12 H 0.4684 0.8435 1.5373 0.047 Uiso 1 1 calc R . .
CC13 C 0.4094(4) 0.79556(15) 1.6128(3) 0.0461(11) Uani 1 1 d . . .
HC13 H 0.4387 0.7753 1.5728 0.055 Uiso 1 1 calc R . .
CC14 C 0.3495(4) 0.78471(15) 1.6910(3) 0.0478(11) Uani 1 1 d . . .
HC14 H 0.3366 0.7571 1.7043 0.057 Uiso 1 1 calc R . .
CC15 C 0.3078(4) 0.81431(16) 1.7505(3) 0.0492(12) Uani 1 1 d . . .
HC15 H 0.2681 0.8065 1.8051 0.059 Uiso 1 1 calc R . .
CC16 C 0.3233(4) 0.85550(14) 1.7312(3) 0.0413(10) Uani 1 1 d . . .
HC16 H 0.2924 0.8753 1.7716 0.050 Uiso 1 1 calc R . .
CD11 C 0.2952(3) 0.95285(12) 1.6606(3) 0.0305(9) Uani 1 1 d . . .
CD12 C 0.2722(4) 0.95635(14) 1.7572(3) 0.0389(10) Uani 1 1 d . . .
HD12 H 0.3230 0.9421 1.8060 0.047 Uiso 1 1 calc R . .
CD13 C 0.1755(4) 0.98059(14) 1.7824(3) 0.0455(11) Uani 1 1 d . . .
HD13 H 0.1589 0.9822 1.8478 0.055 Uiso 1 1 calc R . .
CD14 C 0.1028(4) 1.00252(15) 1.7112(4) 0.0487(12) Uani 1 1 d . . .
HD14 H 0.0361 1.0188 1.7280 0.058 Uiso 1 1 calc R . .
CD15 C 0.1285(4) 1.00046(15) 1.6147(3) 0.0486(12) Uani 1 1 d . . .
HD15 H 0.0807 1.0160 1.5666 0.058 Uiso 1 1 calc R . .
CD16 C 0.2241(4) 0.97559(15) 1.5891(3) 0.0413(10) Uani 1 1 d . . .
HD16 H 0.2409 0.9740 1.5238 0.050 Uiso 1 1 calc R . .
CA21 C 1.0302(3) 0.59029(14) 0.9931(3) 0.0350(9) Uani 1 1 d . . .
CA22 C 0.9133(4) 0.58036(15) 1.0209(3) 0.0447(11) Uani 1 1 d . . .
HA22 H 0.8464 0.5725 0.9745 0.054 Uiso 1 1 calc R . .
CA23 C 0.8976(5) 0.58237(16) 1.1196(4) 0.0551(13) Uani 1 1 d . . .
HA23 H 0.8188 0.5758 1.1401 0.066 Uiso 1 1 calc R . .
CA24 C 0.9955(5) 0.59375(16) 1.1878(3) 0.0568(13) Uani 1 1 d . . .
HA24 H 0.9829 0.5953 1.2541 0.068 Uiso 1 1 calc R . .
CA25 C 1.1125(5) 0.60287(17) 1.1591(3) 0.0569(13) Uani 1 1 d . . .
HA25 H 1.1794 0.6107 1.2057 0.068 Uiso 1 1 calc R . .
CA26 C 1.1306(4) 0.60045(16) 1.0624(3) 0.0504(12) Uani 1 1 d . . .
HA26 H 1.2108 0.6056 1.0428 0.061 Uiso 1 1 calc R . .
CB21 C 0.9217(4) 0.57215(13) 0.7913(3) 0.0319(9) Uani 1 1 d . . .
CB22 C 0.8999(5) 0.53076(16) 0.7850(4) 0.0581(14) Uani 1 1 d . . .
HB22 H 0.9572 0.5126 0.8190 0.070 Uiso 1 1 calc R . .
CB23 C 0.7944(5) 0.51595(18) 0.7289(5) 0.0726(17) Uani 1 1 d . . .
HB23 H 0.7795 0.4878 0.7253 0.087 Uiso 1 1 calc R . .
CB24 C 0.7111(4) 0.54238(16) 0.6783(4) 0.0531(12) Uani 1 1 d . . .
HB24 H 0.6392 0.5322 0.6402 0.064 Uiso 1 1 calc R . .
CB25 C 0.7326(4) 0.58334(18) 0.6831(4) 0.0592(14) Uani 1 1 d . . .
HB25 H 0.6761 0.6013 0.6476 0.071 Uiso 1 1 calc R . .
CB26 C 0.8361(4) 0.59828(15) 0.7395(4) 0.0497(12) Uani 1 1 d . . .
HB26 H 0.8496 0.6265 0.7433 0.060 Uiso 1 1 calc R . .
CC21 C 1.0780(3) 0.64417(13) 0.8358(3) 0.0333(9) Uani 1 1 d . . .
CC22 C 1.0627(4) 0.67516(15) 0.9039(3) 0.0444(11) Uani 1 1 d . . .
HC22 H 1.0495 0.6683 0.9682 0.053 Uiso 1 1 calc R . .
CC23 C 1.0670(4) 0.71541(16) 0.8771(4) 0.0548(13) Uani 1 1 d . . .
HC23 H 1.0557 0.7358 0.9230 0.066 Uiso 1 1 calc R . .
CC24 C 1.0875(4) 0.72591(16) 0.7847(4) 0.0568(13) Uani 1 1 d . . .
HC24 H 1.0904 0.7535 0.7672 0.068 Uiso 1 1 calc R . .
CC25 C 1.1039(5) 0.69656(15) 0.7175(4) 0.0528(13) Uani 1 1 d . . .
HC25 H 1.1180 0.7041 0.6539 0.063 Uiso 1 1 calc R . .
CC26 C 1.1000(4) 0.65525(15) 0.7419(3) 0.0446(11) Uani 1 1 d . . .
HC26 H 1.1122 0.6352 0.6952 0.053 Uiso 1 1 calc R . .
CD21 C 1.1920(4) 0.55992(13) 0.8560(3) 0.0344(9) Uani 1 1 d . . .
CD22 C 1.2034(4) 0.52473(15) 0.9130(4) 0.0516(12) Uani 1 1 d . . .
HD22 H 1.1438 0.5192 0.9566 0.062 Uiso 1 1 calc R . .
CD23 C 1.3028(5) 0.49769(17) 0.9053(4) 0.0596(14) Uani 1 1 d . . .
HD23 H 1.3109 0.4739 0.9435 0.072 Uiso 1 1 calc R . .
CD24 C 1.3879(5) 0.50641(18) 0.8414(4) 0.0624(16) Uani 1 1 d . . .
HD24 H 1.4558 0.4885 0.8364 0.075 Uiso 1 1 calc R . .
CD25 C 1.3767(5) 0.5402(2) 0.7850(3) 0.0649(16) Uani 1 1 d . . .
HD25 H 1.4362 0.5451 0.7409 0.078 Uiso 1 1 calc R . .
CD26 C 1.2789(4) 0.56768(16) 0.7911(3) 0.0477(12) Uani 1 1 d . . .
HD26 H 1.2720 0.5911 0.7519 0.057 Uiso 1 1 calc R . .
CA31 C 0.7461(3) 0.81292(13) 1.3927(3) 0.0317(9) Uani 1 1 d . . .
CA32 C 0.7328(4) 0.77170(14) 1.3812(3) 0.0429(10) Uani 1 1 d . . .
HA32 H 0.7951 0.7541 1.4114 0.051 Uiso 1 1 calc R . .
CA33 C 0.6283(4) 0.75577(16) 1.3255(3) 0.0503(12) Uani 1 1 d . . .
HA33 H 0.6196 0.7274 1.3178 0.060 Uiso 1 1 calc R . .
CA34 C 0.5371(4) 0.78128(18) 1.2813(3) 0.0504(13) Uani 1 1 d . . .
HA34 H 0.4671 0.7704 1.2421 0.061 Uiso 1 1 calc R . .
CA35 C 0.5481(4) 0.82267(18) 1.2942(4) 0.0563(14) Uani 1 1 d . . .
HA35 H 0.4841 0.8400 1.2654 0.068 Uiso 1 1 calc R . .
CA36 C 0.6520(4) 0.83899(15) 1.3490(3) 0.0435(11) Uani 1 1 d . . .
HA36 H 0.6598 0.8673 1.3571 0.052 Uiso 1 1 calc R . .
CB31 C 0.8658(3) 0.82379(13) 1.5936(3) 0.0322(9) Uani 1 1 d . . .
CB32 C 0.9670(4) 0.83372(14) 1.6625(3) 0.0396(10) Uani 1 1 d . . .
HB32 H 1.0418 0.8443 1.6424 0.048 Uiso 1 1 calc R . .
CB33 C 0.9569(4) 0.82794(14) 1.7605(3) 0.0419(11) Uani 1 1 d . . .
HB33 H 1.0244 0.8351 1.8073 0.050 Uiso 1 1 calc R . .
CB34 C 0.8463(4) 0.81141(15) 1.7903(3) 0.0444(11) Uani 1 1 d . . .
HB34 H 0.8397 0.8072 1.8570 0.053 Uiso 1 1 calc R . .
CB35 C 0.7478(4) 0.80148(15) 1.7220(3) 0.0428(10) Uani 1 1 d . . .
HB35 H 0.6735 0.7905 1.7422 0.051 Uiso 1 1 calc R . .
CB36 C 0.7561(4) 0.80731(13) 1.6239(3) 0.0352(9) Uani 1 1 d . . .
HB36 H 0.6881 0.8002 1.5776 0.042 Uiso 1 1 calc R . .
CC31 C 1.0221(3) 0.80814(13) 1.4397(2) 0.0297(9) Uani 1 1 d . . .
CC32 C 1.0434(4) 0.76849(13) 1.4753(3) 0.0361(9) Uani 1 1 d . . .
HC32 H 0.9887 0.7570 1.5167 0.043 Uiso 1 1 calc R . .
CC33 C 1.1459(4) 0.74598(14) 1.4495(3) 0.0418(10) Uani 1 1 d . . .
HC33 H 1.1599 0.7193 1.4727 0.050 Uiso 1 1 calc R . .
CC34 C 1.2267(4) 0.76346(15) 1.3892(3) 0.0425(11) Uani 1 1 d . . .
HC34 H 1.2957 0.7485 1.3714 0.051 Uiso 1 1 calc R . .
CC35 C 1.2066(4) 0.80245(14) 1.3554(3) 0.0384(10) Uani 1 1 d . . .
HC35 H 1.2627 0.8139 1.3150 0.046 Uiso 1 1 calc R . .
CC36 C 1.1043(3) 0.82551(13) 1.3798(3) 0.0314(9) Uani 1 1 d . . .
HC36 H 1.0914 0.8522 1.3562 0.038 Uiso 1 1 calc R . .
CD31 C 0.8855(3) 0.88769(13) 1.4476(3) 0.0323(9) Uani 1 1 d . . .
CD32 C 0.8705(3) 0.91515(13) 1.5235(3) 0.0352(9) Uani 1 1 d . . .
HD32 H 0.8648 0.9053 1.5869 0.042 Uiso 1 1 calc R . .
CD33 C 0.8642(4) 0.95688(15) 1.5056(4) 0.0466(11) Uani 1 1 d . . .
HD33 H 0.8539 0.9752 1.5566 0.056 Uiso 1 1 calc R . .
CD34 C 0.8730(4) 0.97108(15) 1.4134(4) 0.0522(12) Uani 1 1 d . . .
HD34 H 0.8677 0.9992 1.4015 0.063 Uiso 1 1 calc R . .
CD35 C 0.8895(4) 0.94504(15) 1.3377(4) 0.0515(13) Uani 1 1 d . . .
HD35 H 0.8976 0.9555 1.2753 0.062 Uiso 1 1 calc R . .
CD36 C 0.8940(4) 0.90357(15) 1.3532(3) 0.0422(11) Uani 1 1 d . . .
HD36 H 0.9028 0.8858 1.3010 0.051 Uiso 1 1 calc R . .
CA41 C 0.5899(4) 0.68688(13) 0.9099(3) 0.0362(9) Uani 1 1 d . . .
CA42 C 0.7031(4) 0.69565(14) 0.8725(3) 0.0438(11) Uani 1 1 d . . .
HA42 H 0.7765 0.7005 0.9154 0.053 Uiso 1 1 calc R . .
CA43 C 0.7083(5) 0.69733(16) 0.7732(3) 0.0549(13) Uani 1 1 d . . .
HA43 H 0.7843 0.7038 0.7483 0.066 Uiso 1 1 calc R . .
CA44 C 0.5993(6) 0.68923(17) 0.7097(4) 0.0597(14) Uani 1 1 d . . .
HA44 H 0.6030 0.6895 0.6419 0.072 Uiso 1 1 calc R . .
CA45 C 0.4866(5) 0.68093(17) 0.7457(3) 0.0599(14) Uani 1 1 d . . .
HA45 H 0.4137 0.6760 0.7023 0.072 Uiso 1 1 calc R . .
CA46 C 0.4801(4) 0.67973(15) 0.8448(3) 0.0484(11) Uani 1 1 d . . .
HA46 H 0.4029 0.6742 0.8690 0.058 Uiso 1 1 calc R . .
CB41 C 0.5755(4) 0.63082(14) 1.0751(3) 0.0405(10) Uani 1 1 d . . .
CB42 C 0.5706(4) 0.60018(15) 1.0053(4) 0.0540(12) Uani 1 1 d . . .
HB42 H 0.5715 0.6066 0.9389 0.065 Uiso 1 1 calc R . .
CB43 C 0.5644(5) 0.55988(17) 1.0348(5) 0.0743(18) Uani 1 1 d . . .
HB43 H 0.5626 0.5389 0.9885 0.089 Uiso 1 1 calc R . .
CB44 C 0.5609(5) 0.5505(2) 1.1335(6) 0.080(2) Uani 1 1 d . . .
HB44 H 0.5545 0.5232 1.1526 0.096 Uiso 1 1 calc R . .
CB45 C 0.5666(5) 0.58022(19) 1.2016(5) 0.0681(16) Uani 1 1 d . . .
HB45 H 0.5661 0.5735 1.2679 0.082 Uiso 1 1 calc R . .
CB46 C 0.5733(4) 0.62044(16) 1.1736(4) 0.0511(12) Uani 1 1 d . . .
HB46 H 0.5763 0.6411 1.2210 0.061 Uiso 1 1 calc R . .
CC41 C 0.7173(3) 0.70850(14) 1.1012(3) 0.0343(10) Uani 1 1 d . . .
CC42 C 0.7363(4) 0.74917(15) 1.0840(3) 0.0425(10) Uani 1 1 d . . .
HC42 H 0.6784 0.7633 1.0397 0.051 Uiso 1 1 calc R . .
CC43 C 0.8397(4) 0.76983(16) 1.1313(3) 0.0498(12) Uani 1 1 d . . .
HC43 H 0.8527 0.7975 1.1186 0.060 Uiso 1 1 calc R . .
CC44 C 0.9232(4) 0.74867(17) 1.1973(3) 0.0512(13) Uani 1 1 d . . .
HC44 H 0.9922 0.7624 1.2310 0.061 Uiso 1 1 calc R . .
CC45 C 0.9067(4) 0.70788(17) 1.2141(4) 0.0538(13) Uani 1 1 d . . .
HC45 H 0.9646 0.6939 1.2587 0.065 Uiso 1 1 calc R . .
CC46 C 0.8040(4) 0.68712(15) 1.1651(3) 0.0459(11) Uani 1 1 d . . .
HC46 H 0.7936 0.6591 1.1752 0.055 Uiso 1 1 calc R . .
CD41 C 0.4391(3) 0.70948(13) 1.0630(3) 0.0349(10) Uani 1 1 d . . .
CD42 C 0.3608(4) 0.69431(14) 1.1287(3) 0.0403(10) Uani 1 1 d . . .
HD42 H 0.3776 0.6689 1.1587 0.048 Uiso 1 1 calc R . .
CD43 C 0.2564(4) 0.71747(16) 1.1497(3) 0.0470(12) Uani 1 1 d . . .
HD43 H 0.2024 0.7074 1.1935 0.056 Uiso 1 1 calc R . .
CD44 C 0.2330(4) 0.75484(15) 1.1062(3) 0.0427(11) Uani 1 1 d . . .
HD44 H 0.1640 0.7705 1.1215 0.051 Uiso 1 1 calc R . .
CD45 C 0.3099(4) 0.76940(14) 1.0404(3) 0.0414(10) Uani 1 1 d . . .
HD45 H 0.2920 0.7948 1.0105 0.050 Uiso 1 1 calc R . .
CD46 C 0.4127(4) 0.74748(13) 1.0177(3) 0.0371(10) Uani 1 1 d . . .
HD46 H 0.4646 0.7577 0.9725 0.045 Uiso 1 1 calc R . .
B11 B 0.8069(4) 0.42234(15) 0.9695(3) 0.0304(10) Uani 1 1 d . . .
B12 B 0.8032(4) 0.37085(15) 0.8986(3) 0.0305(10) Uani 1 1 d . . .
B13 B 0.9183(4) 0.41545(15) 0.8693(3) 0.0318(10) Uani 1 1 d . . .
B14 B 0.7934(4) 0.37572(15) 1.0213(3) 0.0326(11) Uani 1 1 d . . .
B15 B 0.9555(4) 0.36568(17) 0.8734(3) 0.0377(11) Uani 1 1 d . . .
B16 B 0.9581(4) 0.43965(17) 0.9785(3) 0.0384(12) Uani 1 1 d . . .
B17 B 0.9242(4) 0.40345(15) 1.0613(3) 0.0338(11) Uani 1 1 d . . .
B18 B 0.9230(4) 0.35131(15) 0.9875(3) 0.0322(10) Uani 1 1 d . . .
B19 B 1.0380(4) 0.39569(17) 0.9579(4) 0.0413(12) Uani 1 1 d . . .
B21 B 1.3882(5) 0.63112(19) 0.4533(4) 0.0507(14) Uani 1 1 d . . .
B22 B 1.2073(5) 0.62273(19) 0.4201(4) 0.0484(13) Uani 1 1 d . . .
B23 B 1.3302(5) 0.58362(19) 0.3767(4) 0.0501(14) Uani 1 1 d . . .
B24 B 1.2794(5) 0.63955(19) 0.5305(4) 0.0480(13) Uani 1 1 d . . .
B25 B 1.1926(6) 0.5705(2) 0.4192(4) 0.0546(15) Uani 1 1 d . . .
B26 B 1.4549(5) 0.5841(2) 0.4649(4) 0.0523(14) Uani 1 1 d . . .
B27 B 1.3895(5) 0.6030(2) 0.5624(4) 0.0513(14) Uani 1 1 d . . .
B28 B 1.2065(5) 0.59361(18) 0.5309(4) 0.0453(12) Uani 1 1 d . . .
B29 B 1.3288(5) 0.55533(19) 0.4872(4) 0.0495(13) Uani 1 1 d . . .
C11 C 0.5815(5) 0.84731(19) 0.9731(4) 0.0562(13) Uani 1 1 d . . .
C12 C 0.5627(6) 0.8817(3) 1.0365(6) 0.098(2) Uani 1 1 d . . .
H12A H 0.6003 0.9059 1.0116 0.147 Uiso 1 1 calc R . .
H12B H 0.6023 0.8760 1.1019 0.147 Uiso 1 1 calc R . .
H12C H 0.4730 0.8862 1.0382 0.147 Uiso 1 1 calc R . .
N13 N 0.5916(4) 0.82153(18) 0.9225(4) 0.0696(13) Uani 1 1 d . . .
C21 C 0.8477(6) 0.6596(3) 1.5020(5) 0.0714(17) Uani 1 1 d . . .
C22 C 0.8478(7) 0.6218(3) 1.4522(6) 0.108(3) Uani 1 1 d . . .
H22A H 0.9001 0.6239 1.3992 0.162 Uiso 1 1 calc R . .
H22B H 0.7622 0.6148 1.4261 0.162 Uiso 1 1 calc R . .
H22C H 0.8813 0.6008 1.4974 0.162 Uiso 1 1 calc R . .
N23 N 0.8483(6) 0.6900(2) 1.5425(5) 0.0915(17) Uani 1 1 d . . .
H12 H 0.713(3) 0.3589(12) 0.848(3) 0.027(9) Uiso 1 1 d . . .
H13 H 0.920(3) 0.4319(13) 0.799(3) 0.032(10) Uiso 1 1 d . . .
H14 H 0.719(4) 0.3656(14) 1.069(3) 0.049(12) Uiso 1 1 d . . .
H15 H 1.003(3) 0.3433(12) 0.817(2) 0.028(10) Uiso 1 1 d . . .
H16 H 0.993(5) 0.4721(18) 1.000(4) 0.070(15) Uiso 1 1 d . . .
H17 H 0.944(4) 0.4070(12) 1.143(3) 0.033(10) Uiso 1 1 d . . .
H18 H 0.945(3) 0.3202(13) 1.018(3) 0.029(10) Uiso 1 1 d . . .
H19 H 1.141(5) 0.3986(15) 0.966(3) 0.057(13) Uiso 1 1 d . . .
H22 H 1.138(4) 0.6473(14) 0.371(3) 0.049(12) Uiso 1 1 d . . .
H23 H 1.351(5) 0.5737(16) 0.296(4) 0.067(15) Uiso 1 1 d . . .
H24 H 1.260(4) 0.6687(15) 0.567(3) 0.048(12) Uiso 1 1 d . . .
H25 H 1.121(5) 0.5506(15) 0.374(3) 0.057(13) Uiso 1 1 d . . .
H26 H 1.578(3) 0.5565(10) 0.436(2) 0.015(8) Uiso 1 1 d . . .
H27 H 1.433(6) 0.6101(19) 0.654(5) 0.094(19) Uiso 1 1 d . . .
H28 H 1.104(3) 0.5799(10) 0.544(2) 0.013(8) Uiso 1 1 d . . .
H29 H 1.339(4) 0.5188(14) 0.512(3) 0.039(11) 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
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
CA11 P1 CB11 111.90(17) . . ?
CA11 P1 CD11 108.74(17) . . ?
CB11 P1 CD11 108.29(18) . . ?
CA11 P1 CC11 106.40(18) . . ?
CB11 P1 CC11 109.56(18) . . ?
CD11 P1 CC11 111.99(18) . . ?
CB21 P2 CA21 110.51(18) . . ?
CB21 P2 CD21 110.10(19) . . ?
CA21 P2 CD21 106.34(18) . . ?
CB21 P2 CC21 108.57(18) . . ?
CA21 P2 CC21 106.90(19) . . ?
CD21 P2 CC21 114.35(19) . . ?
CD31 P3 CB31 109.71(19) . . ?
CD31 P3 CA31 108.79(19) . . ?
CB31 P3 CA31 109.43(18) . . ?
CD31 P3 CC31 112.92(19) . . ?
CB31 P3 CC31 106.73(17) . . ?
CA31 P3 CC31 109.21(18) . . ?
CA41 P4 CD41 107.39(19) . . ?
CA41 P4 CB41 110.4(2) . . ?
CD41 P4 CB41 110.48(19) . . ?
CA41 P4 CC41 108.31(19) . . ?
CD41 P4 CC41 109.72(18) . . ?
CB41 P4 CC41 110.5(2) . . ?
CA12 CA11 CA16 120.3(3) . . ?
CA12 CA11 P1 121.6(3) . . ?
CA16 CA11 P1 118.0(3) . . ?
CA11 CA12 CA13 118.8(4) . . ?
CA11 CA12 HA12 120.6 . . ?
CA13 CA12 HA12 120.6 . . ?
CA14 CA13 CA12 120.3(4) . . ?
CA14 CA13 HA13 119.8 . . ?
CA12 CA13 HA13 119.8 . . ?
CA13 CA14 CA15 120.5(4) . . ?
CA13 CA14 HA14 119.7 . . ?
CA15 CA14 HA14 119.7 . . ?
CA16 CA15 CA14 120.4(4) . . ?
CA16 CA15 HA15 119.8 . . ?
CA14 CA15 HA15 119.8 . . ?
CA15 CA16 CA11 119.6(4) . . ?
CA15 CA16 HA16 120.2 . . ?
CA11 CA16 HA16 120.2 . . ?
CB12 CB11 CB16 119.6(4) . . ?
CB12 CB11 P1 121.0(3) . . ?
CB16 CB11 P1 119.4(3) . . ?
CB13 CB12 CB11 120.2(4) . . ?
CB13 CB12 HB12 119.9 . . ?
CB11 CB12 HB12 119.9 . . ?
CB12 CB13 CB14 119.9(4) . . ?
CB12 CB13 HB13 120.1 . . ?
CB14 CB13 HB13 120.1 . . ?
CB13 CB14 CB15 120.9(4) . . ?
CB13 CB14 HB14 119.5 . . ?
CB15 CB14 HB14 119.5 . . ?
CB16 CB15 CB14 119.6(4) . . ?
CB16 CB15 HB15 120.2 . . ?
CB14 CB15 HB15 120.2 . . ?
CB15 CB16 CB11 119.8(4) . . ?
CB15 CB16 HB16 120.1 . . ?
CB11 CB16 HB16 120.1 . . ?
CC16 CC11 CC12 118.8(4) . . ?
CC16 CC11 P1 121.5(3) . . ?
CC12 CC11 P1 119.6(3) . . ?
CC13 CC12 CC11 120.1(4) . . ?
CC13 CC12 HC12 119.9 . . ?
CC11 CC12 HC12 119.9 . . ?
CC14 CC13 CC12 120.5(4) . . ?
CC14 CC13 HC13 119.8 . . ?
CC12 CC13 HC13 119.8 . . ?
CC13 CC14 CC15 119.9(5) . . ?
CC13 CC14 HC14 120.1 . . ?
CC15 CC14 HC14 120.1 . . ?
CC14 CC15 CC16 121.3(4) . . ?
CC14 CC15 HC15 119.4 . . ?
CC16 CC15 HC15 119.4 . . ?
CC11 CC16 CC15 119.4(4) . . ?
CC11 CC16 HC16 120.3 . . ?
CC15 CC16 HC16 120.3 . . ?
CD12 CD11 CD16 119.6(4) . . ?
CD12 CD11 P1 119.8(3) . . ?
CD16 CD11 P1 120.5(3) . . ?
CD13 CD12 CD11 120.6(4) . . ?
CD13 CD12 HD12 119.7 . . ?
CD11 CD12 HD12 119.7 . . ?
CD12 CD13 CD14 119.8(4) . . ?
CD12 CD13 HD13 120.1 . . ?
CD14 CD13 HD13 120.1 . . ?
CD13 CD14 CD15 120.0(4) . . ?
CD13 CD14 HD14 120.0 . . ?
CD15 CD14 HD14 120.0 . . ?
CD16 CD15 CD14 120.2(4) . . ?
CD16 CD15 HD15 119.9 . . ?
CD14 CD15 HD15 119.9 . . ?
CD15 CD16 CD11 119.7(4) . . ?
CD15 CD16 HD16 120.1 . . ?
CD11 CD16 HD16 120.1 . . ?
CA22 CA21 CA26 120.9(4) . . ?
CA22 CA21 P2 121.3(3) . . ?
CA26 CA21 P2 117.8(3) . . ?
CA21 CA22 CA23 118.1(4) . . ?
CA21 CA22 HA22 120.9 . . ?
CA23 CA22 HA22 120.9 . . ?
CA24 CA23 CA22 121.0(4) . . ?
CA24 CA23 HA23 119.5 . . ?
CA22 CA23 HA23 119.5 . . ?
CA23 CA24 CA25 120.2(4) . . ?
CA23 CA24 HA24 119.9 . . ?
CA25 CA24 HA24 119.9 . . ?
CA26 CA25 CA24 119.7(5) . . ?
CA26 CA25 HA25 120.1 . . ?
CA24 CA25 HA25 120.1 . . ?
CA25 CA26 CA21 120.0(4) . . ?
CA25 CA26 HA26 120.0 . . ?
CA21 CA26 HA26 120.0 . . ?
CB22 CB21 CB26 118.7(4) . . ?
CB22 CB21 P2 120.3(3) . . ?
CB26 CB21 P2 121.0(3) . . ?
CB23 CB22 CB21 120.2(5) . . ?
CB23 CB22 HB22 119.9 . . ?
CB21 CB22 HB22 119.9 . . ?
CB24 CB23 CB22 120.0(5) . . ?
CB24 CB23 HB23 120.0 . . ?
CB22 CB23 HB23 120.0 . . ?
CB25 CB24 CB23 120.2(4) . . ?
CB25 CB24 HB24 119.9 . . ?
CB23 CB24 HB24 119.9 . . ?
CB24 CB25 CB26 120.1(5) . . ?
CB24 CB25 HB25 119.9 . . ?
CB26 CB25 HB25 119.9 . . ?
CB25 CB26 CB21 120.7(5) . . ?
CB25 CB26 HB26 119.6 . . ?
CB21 CB26 HB26 119.6 . . ?
CC26 CC21 CC22 118.5(4) . . ?
CC26 CC21 P2 120.7(3) . . ?
CC22 CC21 P2 120.6(3) . . ?
CC23 CC22 CC21 120.5(4) . . ?
CC23 CC22 HC22 119.8 . . ?
CC21 CC22 HC22 119.8 . . ?
CC24 CC23 CC22 120.6(5) . . ?
CC24 CC23 HC23 119.7 . . ?
CC22 CC23 HC23 119.7 . . ?
CC25 CC24 CC23 120.2(5) . . ?
CC25 CC24 HC24 119.9 . . ?
CC23 CC24 HC24 119.9 . . ?
CC24 CC25 CC26 120.9(5) . . ?
CC24 CC25 HC25 119.5 . . ?
CC26 CC25 HC25 119.5 . . ?
CC21 CC26 CC25 119.3(4) . . ?
CC21 CC26 HC26 120.3 . . ?
CC25 CC26 HC26 120.3 . . ?
CD26 CD21 CD22 119.7(4) . . ?
CD26 CD21 P2 123.3(3) . . ?
CD22 CD21 P2 116.9(3) . . ?
CD21 CD22 CD23 120.2(5) . . ?
CD21 CD22 HD22 119.9 . . ?
CD23 CD22 HD22 119.9 . . ?
CD24 CD23 CD22 118.7(5) . . ?
CD24 CD23 HD23 120.6 . . ?
CD22 CD23 HD23 120.6 . . ?
CD25 CD24 CD23 121.5(4) . . ?
CD25 CD24 HD24 119.3 . . ?
CD23 CD24 HD24 119.3 . . ?
CD24 CD25 CD26 121.1(5) . . ?
CD24 CD25 HD25 119.5 . . ?
CD26 CD25 HD25 119.5 . . ?
CD21 CD26 CD25 118.8(5) . . ?
CD21 CD26 HD26 120.6 . . ?
CD25 CD26 HD26 120.6 . . ?
CA32 CA31 CA36 119.7(4) . . ?
CA32 CA31 P3 120.5(3) . . ?
CA36 CA31 P3 119.8(3) . . ?
CA31 CA32 CA33 120.3(4) . . ?
CA31 CA32 HA32 119.8 . . ?
CA33 CA32 HA32 119.8 . . ?
CA34 CA33 CA32 120.1(5) . . ?
CA34 CA33 HA33 120.0 . . ?
CA32 CA33 HA33 120.0 . . ?
CA33 CA34 CA35 120.0(4) . . ?
CA33 CA34 HA34 120.0 . . ?
CA35 CA34 HA34 120.0 . . ?
CA34 CA35 CA36 120.5(5) . . ?
CA34 CA35 HA35 119.7 . . ?
CA36 CA35 HA35 119.7 . . ?
CA35 CA36 CA31 119.3(5) . . ?
CA35 CA36 HA36 120.3 . . ?
CA31 CA36 HA36 120.3 . . ?
CB32 CB31 CB36 119.9(3) . . ?
CB32 CB31 P3 118.1(3) . . ?
CB36 CB31 P3 122.0(3) . . ?
CB33 CB32 CB31 119.7(4) . . ?
CB33 CB32 HB32 120.2 . . ?
CB31 CB32 HB32 120.2 . . ?
CB32 CB33 CB34 120.1(4) . . ?
CB32 CB33 HB33 120.0 . . ?
CB34 CB33 HB33 120.0 . . ?
CB35 CB34 CB33 119.7(4) . . ?
CB35 CB34 HB34 120.1 . . ?
CB33 CB34 HB34 120.1 . . ?
CB34 CB35 CB36 120.9(4) . . ?
CB34 CB35 HB35 119.6 . . ?
CB36 CB35 HB35 119.6 . . ?
CB35 CB36 CB31 119.7(4) . . ?
CB35 CB36 HB36 120.1 . . ?
CB31 CB36 HB36 120.1 . . ?
CC36 CC31 CC32 120.0(3) . . ?
CC36 CC31 P3 122.1(3) . . ?
CC32 CC31 P3 117.8(3) . . ?
CC33 CC32 CC31 120.2(4) . . ?
CC33 CC32 HC32 119.9 . . ?
CC31 CC32 HC32 119.9 . . ?
CC34 CC33 CC32 119.3(4) . . ?
CC34 CC33 HC33 120.3 . . ?
CC32 CC33 HC33 120.3 . . ?
CC35 CC34 CC33 120.5(4) . . ?
CC35 CC34 HC34 119.8 . . ?
CC33 CC34 HC34 119.8 . . ?
CC34 CC35 CC36 121.3(4) . . ?
CC34 CC35 HC35 119.3 . . ?
CC36 CC35 HC35 119.3 . . ?
CC31 CC36 CC35 118.7(4) . . ?
CC31 CC36 HC36 120.6 . . ?
CC35 CC36 HC36 120.6 . . ?
CD32 CD31 CD36 118.2(4) . . ?
CD32 CD31 P3 120.8(3) . . ?
CD36 CD31 P3 120.8(3) . . ?
CD33 CD32 CD31 120.5(4) . . ?
CD33 CD32 HD32 119.8 . . ?
CD31 CD32 HD32 119.8 . . ?
CD34 CD33 CD32 119.6(4) . . ?
CD34 CD33 HD33 120.2 . . ?
CD32 CD33 HD33 120.2 . . ?
CD33 CD34 CD35 121.4(5) . . ?
CD33 CD34 HD34 119.3 . . ?
CD35 CD34 HD34 119.3 . . ?
CD34 CD35 CD36 120.1(4) . . ?
CD34 CD35 HD35 120.0 . . ?
CD36 CD35 HD35 120.0 . . ?
CD35 CD36 CD31 120.2(4) . . ?
CD35 CD36 HD36 119.9 . . ?
CD31 CD36 HD36 119.9 . . ?
CA42 CA41 CA46 119.2(4) . . ?
CA42 CA41 P4 121.8(3) . . ?
CA46 CA41 P4 118.9(3) . . ?
CA43 CA42 CA41 120.6(4) . . ?
CA43 CA42 HA42 119.7 . . ?
CA41 CA42 HA42 119.7 . . ?
CA42 CA43 CA44 119.4(5) . . ?
CA42 CA43 HA43 120.3 . . ?
CA44 CA43 HA43 120.3 . . ?
CA45 CA44 CA43 120.5(4) . . ?
CA45 CA44 HA44 119.7 . . ?
CA43 CA44 HA44 119.7 . . ?
CA46 CA45 CA44 120.5(5) . . ?
CA46 CA45 HA45 119.8 . . ?
CA44 CA45 HA45 119.8 . . ?
CA45 CA46 CA41 119.7(4) . . ?
CA45 CA46 HA46 120.2 . . ?
CA41 CA46 HA46 120.2 . . ?
CB42 CB41 CB46 119.4(5) . . ?
CB42 CB41 P4 119.8(4) . . ?
CB46 CB41 P4 120.7(4) . . ?
CB43 CB42 CB41 119.1(5) . . ?
CB43 CB42 HB42 120.5 . . ?
CB41 CB42 HB42 120.5 . . ?
CB42 CB43 CB44 120.2(6) . . ?
CB42 CB43 HB43 119.9 . . ?
CB44 CB43 HB43 119.9 . . ?
CB45 CB44 CB43 120.9(6) . . ?
CB45 CB44 HB44 119.6 . . ?
CB43 CB44 HB44 119.6 . . ?
CB44 CB45 CB46 119.8(6) . . ?
CB44 CB45 HB45 120.1 . . ?
CB46 CB45 HB45 120.1 . . ?
CB45 CB46 CB41 120.7(5) . . ?
CB45 CB46 HB46 119.6 . . ?
CB41 CB46 HB46 119.6 . . ?
CC42 CC41 CC46 119.9(4) . . ?
CC42 CC41 P4 119.1(3) . . ?
CC46 CC41 P4 121.0(3) . . ?
CC41 CC42 CC43 121.1(4) . . ?
CC41 CC42 HC42 119.4 . . ?
CC43 CC42 HC42 119.4 . . ?
CC44 CC43 CC42 118.6(5) . . ?
CC44 CC43 HC43 120.7 . . ?
CC42 CC43 HC43 120.7 . . ?
CC45 CC44 CC43 121.0(4) . . ?
CC45 CC44 HC44 119.5 . . ?
CC43 CC44 HC44 119.5 . . ?
CC44 CC45 CC46 120.2(4) . . ?
CC44 CC45 HC45 119.9 . . ?
CC46 CC45 HC45 119.9 . . ?
CC41 CC46 CC45 119.2(5) . . ?
CC41 CC46 HC46 120.4 . . ?
CC45 CC46 HC46 120.4 . . ?
CD42 CD41 CD46 120.1(4) . . ?
CD42 CD41 P4 122.0(3) . . ?
CD46 CD41 P4 117.8(3) . . ?
CD41 CD42 CD43 119.1(4) . . ?
CD41 CD42 HD42 120.4 . . ?
CD43 CD42 HD42 120.4 . . ?
CD44 CD43 CD42 120.1(4) . . ?
CD44 CD43 HD43 119.9 . . ?
CD42 CD43 HD43 119.9 . . ?
CD45 CD44 CD43 120.4(4) . . ?
CD45 CD44 HD44 119.8 . . ?
CD43 CD44 HD44 119.8 . . ?
CD44 CD45 CD46 121.1(4) . . ?
CD44 CD45 HD45 119.4 . . ?
CD46 CD45 HD45 119.4 . . ?
CD45 CD46 CD41 119.1(4) . . ?
CD45 CD46 HD46 120.5 . . ?
CD41 CD46 HD46 120.5 . . ?
B16 B11 B14 113.2(3) . . ?
B16 B11 B17 58.9(3) . . ?
B14 B11 B17 58.4(3) . . ?
B16 B11 Cl1 119.1(3) . . ?
B14 B11 Cl1 120.2(3) . . ?
B17 B11 Cl1 135.1(3) . . ?
B16 B11 B13 55.8(2) . . ?
B14 B11 B13 106.4(3) . . ?
B17 B11 B13 91.6(3) . . ?
Cl1 B11 B13 125.8(3) . . ?
B16 B11 B12 106.9(3) . . ?
B14 B11 B12 55.4(2) . . ?
B17 B11 B12 91.5(3) . . ?
Cl1 B11 B12 126.1(3) . . ?
B13 B11 B12 61.3(2) . . ?
B15 B12 B14 112.0(3) . . ?
B15 B12 B18 58.8(2) . . ?
B14 B12 B18 58.3(2) . . ?
B15 B12 B11 102.8(3) . . ?
B14 B12 B11 54.9(2) . . ?
B18 B12 B11 89.7(3) . . ?
B15 B12 B13 53.7(3) . . ?
B14 B12 B13 103.9(3) . . ?
B18 B12 B13 89.7(3) . . ?
B11 B12 B13 58.9(2) . . ?
B15 B12 H12 124.6(17) . . ?
B14 B12 H12 118.7(17) . . ?
B18 B12 H12 138.9(19) . . ?
B11 B12 H12 123.5(18) . . ?
B13 B12 H12 126.7(18) . . ?
B15 B13 B16 112.8(3) . . ?
B15 B13 B19 58.4(3) . . ?
B16 B13 B19 58.7(3) . . ?
B15 B13 B11 104.6(3) . . ?
B16 B13 B11 55.2(2) . . ?
B19 B13 B11 90.2(3) . . ?
B15 B13 B12 54.8(2) . . ?
B16 B13 B12 105.2(3) . . ?
B19 B13 B12 90.2(3) . . ?
B11 B13 B12 59.8(2) . . ?
B15 B13 H13 118(2) . . ?
B16 B13 H13 121(2) . . ?
B19 B13 H13 133.8(19) . . ?
B11 B13 H13 130(2) . . ?
B12 B13 H13 127(2) . . ?
B11 B14 B17 63.3(3) . . ?
B11 B14 B18 101.5(3) . . ?
B17 B14 B18 71.4(3) . . ?
B11 B14 B12 69.7(3) . . ?
B17 B14 B12 103.3(3) . . ?
B18 B14 B12 63.0(2) . . ?
B11 B14 H14 127(2) . . ?
B17 B14 H14 125(2) . . ?
B18 B14 H14 131(2) . . ?
B12 B14 H14 132(2) . . ?
B13 B15 B19 63.9(3) . . ?
B13 B15 B12 71.6(3) . . ?
B19 B15 B12 103.6(3) . . ?
B13 B15 B18 103.1(3) . . ?
B19 B15 B18 70.9(3) . . ?
B12 B15 B18 63.0(3) . . ?
B13 B15 H15 132.6(17) . . ?
B19 B15 H15 124.6(18) . . ?
B12 B15 H15 131.4(18) . . ?
B18 B15 H15 124.1(17) . . ?
B11 B16 B13 69.0(3) . . ?
B11 B16 B17 63.1(3) . . ?
B13 B16 B17 102.3(4) . . ?
B11 B16 B19 101.0(4) . . ?
B13 B16 B19 62.8(3) . . ?
B17 B16 B19 70.8(3) . . ?
B11 B16 H16 127(3) . . ?
B13 B16 H16 134(3) . . ?
B17 B16 H16 124(3) . . ?
B19 B16 H16 132(3) . . ?
B14 B17 B16 112.4(3) . . ?
B14 B17 B11 58.3(3) . . ?
B16 B17 B11 58.1(2) . . ?
B14 B17 B19 104.0(3) . . ?
B16 B17 B19 54.6(3) . . ?
B11 B17 B19 88.4(3) . . ?
B14 B17 B18 54.4(2) . . ?
B16 B17 B18 104.3(3) . . ?
B11 B17 B18 88.5(3) . . ?
B19 B17 B18 59.6(2) . . ?
B14 B17 H17 116(2) . . ?
B16 B17 H17 124(2) . . ?
B11 B17 H17 135(2) . . ?
B19 B17 H17 132(2) . . ?
B18 B17 H17 126(2) . . ?
B14 B18 B15 111.9(3) . . ?
B14 B18 B12 58.7(2) . . ?
B15 B18 B12 58.3(2) . . ?
B14 B18 B19 104.4(3) . . ?
B15 B18 B19 54.1(3) . . ?
B12 B18 B19 90.3(3) . . ?
B14 B18 B17 54.2(2) . . ?
B15 B18 B17 104.0(3) . . ?
B12 B18 B17 90.2(3) . . ?
B19 B18 B17 60.2(2) . . ?
B14 B18 H18 117.8(19) . . ?
B15 B18 H18 122.9(19) . . ?
B12 B18 H18 133.7(19) . . ?
B19 B18 H18 129.9(19) . . ?
B17 B18 H18 126.9(19) . . ?
B15 B19 B16 112.0(3) . . ?
B15 B19 B13 57.7(3) . . ?
B16 B19 B13 58.5(3) . . ?
B15 B19 B18 55.0(3) . . ?
B16 B19 B18 104.8(3) . . ?
B13 B19 B18 89.9(3) . . ?
B15 B19 B17 104.8(3) . . ?
B16 B19 B17 54.5(3) . . ?
B13 B19 B17 89.8(3) . . ?
B18 B19 B17 60.3(2) . . ?
B15 B19 H19 124(2) . . ?
B16 B19 H19 115(3) . . ?
B13 B19 H19 132(2) . . ?
B18 B19 H19 133(3) . . ?
B17 B19 H19 127(2) . . ?
B24 B21 B26 113.6(4) . . ?
B24 B21 B27 59.1(3) . . ?
B26 B21 B27 58.8(3) . . ?
B24 B21 Cl2 119.2(4) . . ?
B26 B21 Cl2 120.2(4) . . ?
B27 B21 Cl2 135.4(4) . . ?
B24 B21 B23 106.0(4) . . ?
B26 B21 B23 55.0(3) . . ?
B27 B21 B23 90.8(4) . . ?
Cl2 B21 B23 126.7(4) . . ?
B24 B21 B22 55.8(3) . . ?
B26 B21 B22 106.6(4) . . ?
B27 B21 B22 92.2(3) . . ?
Cl2 B21 B22 125.0(4) . . ?
B23 B21 B22 60.9(3) . . ?
B24 B22 B25 111.0(4) . . ?
B24 B22 B28 57.6(3) . . ?
B25 B22 B28 57.9(3) . . ?
B24 B22 B21 54.2(3) . . ?
B25 B22 B21 103.3(4) . . ?
B28 B22 B21 88.6(3) . . ?
B24 B22 B23 103.4(4) . . ?
B25 B22 B23 54.0(3) . . ?
B28 B22 B23 88.7(4) . . ?
B21 B22 B23 59.4(3) . . ?
B24 B22 H22 117(2) . . ?
B25 B22 H22 127(2) . . ?
B28 B22 H22 139(2) . . ?
B21 B22 H22 123(2) . . ?
B23 B22 H22 129(2) . . ?
B25 B23 B26 113.1(4) . . ?
B25 B23 B29 58.8(3) . . ?
B26 B23 B29 58.4(3) . . ?
B25 B23 B21 104.5(4) . . ?
B26 B23 B21 55.1(3) . . ?
B29 B23 B21 89.3(3) . . ?
B25 B23 B22 55.3(3) . . ?
B26 B23 B22 105.6(4) . . ?
B29 B23 B22 90.6(3) . . ?
B21 B23 B22 59.6(3) . . ?
B25 B23 H23 120(2) . . ?
B26 B23 H23 117(2) . . ?
B29 B23 H23 132(3) . . ?
B21 B23 H23 130(3) . . ?
B22 B23 H23 131(2) . . ?
B21 B24 B28 101.8(4) . . ?
B21 B24 B27 62.8(3) . . ?
B28 B24 B27 71.0(4) . . ?
B21 B24 B22 70.0(3) . . ?
B28 B24 B22 63.7(3) . . ?
B27 B24 B22 103.2(4) . . ?
B21 B24 H24 127(2) . . ?
B28 B24 H24 131(2) . . ?
B27 B24 H24 130(2) . . ?
B22 B24 H24 126(2) . . ?
B23 B25 B28 102.0(4) . . ?
B23 B25 B29 63.3(3) . . ?
B28 B25 B29 69.7(3) . . ?
B23 B25 B22 70.6(4) . . ?
B28 B25 B22 63.4(3) . . ?
B29 B25 B22 102.5(4) . . ?
B23 B25 H25 121(2) . . ?
B28 B25 H25 137(2) . . ?
B29 B25 H25 128(3) . . ?
B22 B25 H25 129(3) . . ?
B23 B26 B21 69.9(3) . . ?
B23 B26 B29 63.4(3) . . ?
B21 B26 B29 101.1(4) . . ?
B23 B26 B27 102.2(4) . . ?
B21 B26 B27 62.5(3) . . ?
B29 B26 B27 69.9(4) . . ?
B24 B27 B26 112.7(4) . . ?
B24 B27 B21 58.1(3) . . ?
B26 B27 B21 58.7(3) . . ?
B24 B27 B29 104.6(4) . . ?
B26 B27 B29 55.0(3) . . ?
B21 B27 B29 89.8(4) . . ?
B24 B27 B28 54.5(3) . . ?
B26 B27 B28 104.6(4) . . ?
B21 B27 B28 89.0(3) . . ?
B29 B27 B28 59.8(3) . . ?
B24 B27 H27 106(3) . . ?
B26 B27 H27 134(3) . . ?
B21 B27 H27 134(3) . . ?
B29 B27 H27 135(3) . . ?
B28 B27 H27 118(3) . . ?
B24 B28 B25 112.7(4) . . ?
B24 B28 B22 58.6(3) . . ?
B25 B28 B22 58.7(3) . . ?
B24 B28 B29 104.5(4) . . ?
B25 B28 B29 55.2(3) . . ?
B22 B28 B29 90.8(3) . . ?
B24 B28 B27 54.5(3) . . ?
B25 B28 B27 104.6(4) . . ?
B22 B28 B27 90.2(3) . . ?
B29 B28 B27 59.5(3) . . ?
B24 B28 H28 138.6(16) . . ?
B25 B28 H28 88.7(15) . . ?
B22 B28 H28 114.2(15) . . ?
B29 B28 H28 116.6(16) . . ?
B27 B28 H28 155.6(15) . . ?
B26 B29 B25 112.1(4) . . ?
B26 B29 B23 58.2(3) . . ?
B25 B29 B23 57.9(3) . . ?
B26 B29 B27 55.0(3) . . ?
B25 B29 B27 105.4(4) . . ?
B23 B29 B27 90.0(4) . . ?
B26 B29 B28 105.4(4) . . ?
B25 B29 B28 55.0(3) . . ?
B23 B29 B28 89.9(3) . . ?
B27 B29 B28 60.7(3) . . ?
B26 B29 H29 122.7(18) . . ?
B25 B29 H29 118.0(19) . . ?
B23 B29 H29 136.3(18) . . ?
B27 B29 H29 128.1(19) . . ?
B28 B29 H29 125.0(18) . . ?
N13 C11 C12 177.2(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N23 C21 C22 179.5(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 CA11 1.791(3) . ?
P1 CB11 1.791(4) . ?
P1 CD11 1.799(4) . ?
P1 CC11 1.801(4) . ?
P2 CB21 1.795(4) . ?
P2 CA21 1.796(4) . ?
P2 CD21 1.798(4) . ?
P2 CC21 1.800(4) . ?
P3 CD31 1.793(4) . ?
P3 CB31 1.794(4) . ?
P3 CA31 1.805(4) . ?
P3 CC31 1.806(4) . ?
P4 CA41 1.786(4) . ?
P4 CD41 1.802(4) . ?
P4 CB41 1.803(5) . ?
P4 CC41 1.809(4) . ?
Cl1 B11 1.857(4) . ?
Cl2 B21 1.850(6) . ?
CA11 CA12 1.392(5) . ?
CA11 CA16 1.398(5) . ?
CA12 CA13 1.398(6) . ?
CA12 HA12 0.9400 . ?
CA13 CA14 1.370(6) . ?
CA13 HA13 0.9400 . ?
CA14 CA15 1.381(6) . ?
CA14 HA14 0.9400 . ?
CA15 CA16 1.371(5) . ?
CA15 HA15 0.9400 . ?
CA16 HA16 0.9400 . ?
CB11 CB12 1.387(6) . ?
CB11 CB16 1.405(6) . ?
CB12 CB13 1.375(6) . ?
CB12 HB12 0.9400 . ?
CB13 CB14 1.379(7) . ?
CB13 HB13 0.9400 . ?
CB14 CB15 1.383(6) . ?
CB14 HB14 0.9400 . ?
CB15 CB16 1.376(6) . ?
CB15 HB15 0.9400 . ?
CB16 HB16 0.9400 . ?
CC11 CC16 1.385(6) . ?
CC11 CC12 1.417(6) . ?
CC12 CC13 1.388(7) . ?
CC12 HC12 0.9400 . ?
CC13 CC14 1.360(7) . ?
CC13 HC13 0.9400 . ?
CC14 CC15 1.378(7) . ?
CC14 HC14 0.9400 . ?
CC15 CC16 1.393(7) . ?
CC15 HC15 0.9400 . ?
CC16 HC16 0.9400 . ?
CD11 CD12 1.386(5) . ?
CD11 CD16 1.392(6) . ?
CD12 CD13 1.377(6) . ?
CD12 HD12 0.9400 . ?
CD13 CD14 1.383(7) . ?
CD13 HD13 0.9400 . ?
CD14 CD15 1.390(7) . ?
CD14 HD14 0.9400 . ?
CD15 CD16 1.382(6) . ?
CD15 HD15 0.9400 . ?
CD16 HD16 0.9400 . ?
CA21 CA22 1.383(6) . ?
CA21 CA26 1.392(6) . ?
CA22 CA23 1.391(6) . ?
CA22 HA22 0.9400 . ?
CA23 CA24 1.375(7) . ?
CA23 HA23 0.9400 . ?
CA24 CA25 1.383(8) . ?
CA24 HA24 0.9400 . ?
CA25 CA26 1.372(7) . ?
CA25 HA25 0.9400 . ?
CA26 HA26 0.9400 . ?
CB21 CB22 1.381(6) . ?
CB21 CB26 1.390(6) . ?
CB22 CB23 1.379(7) . ?
CB22 HB22 0.9400 . ?
CB23 CB24 1.375(7) . ?
CB23 HB23 0.9400 . ?
CB24 CB25 1.366(7) . ?
CB24 HB24 0.9400 . ?
CB25 CB26 1.367(7) . ?
CB25 HB25 0.9400 . ?
CB26 HB26 0.9400 . ?
CC21 CC26 1.390(6) . ?
CC21 CC22 1.407(6) . ?
CC22 CC23 1.375(7) . ?
CC22 HC22 0.9400 . ?
CC23 CC24 1.362(7) . ?
CC23 HC23 0.9400 . ?
CC24 CC25 1.362(7) . ?
CC24 HC24 0.9400 . ?
CC25 CC26 1.400(7) . ?
CC25 HC25 0.9400 . ?
CC26 HC26 0.9400 . ?
CD21 CD26 1.382(6) . ?
CD21 CD22 1.396(6) . ?
CD22 CD23 1.396(7) . ?
CD22 HD22 0.9400 . ?
CD23 CD24 1.365(8) . ?
CD23 HD23 0.9400 . ?
CD24 CD25 1.353(8) . ?
CD24 HD24 0.9400 . ?
CD25 CD26 1.389(7) . ?
CD25 HD25 0.9400 . ?
CD26 HD26 0.9400 . ?
CA31 CA32 1.369(6) . ?
CA31 CA36 1.402(6) . ?
CA32 CA33 1.384(6) . ?
CA32 HA32 0.9400 . ?
CA33 CA34 1.373(7) . ?
CA33 HA33 0.9400 . ?
CA34 CA35 1.375(7) . ?
CA34 HA34 0.9400 . ?
CA35 CA36 1.377(7) . ?
CA35 HA35 0.9400 . ?
CA36 HA36 0.9400 . ?
CB31 CB32 1.393(6) . ?
CB31 CB36 1.394(6) . ?
CB32 CB33 1.381(6) . ?
CB32 HB32 0.9400 . ?
CB33 CB34 1.401(7) . ?
CB33 HB33 0.9400 . ?
CB34 CB35 1.369(6) . ?
CB34 HB34 0.9400 . ?
CB35 CB36 1.378(6) . ?
CB35 HB35 0.9400 . ?
CB36 HB36 0.9400 . ?
CC31 CC36 1.392(5) . ?
CC31 CC32 1.402(6) . ?
CC32 CC33 1.398(6) . ?
CC32 HC32 0.9400 . ?
CC33 CC34 1.387(6) . ?
CC33 HC33 0.9400 . ?
CC34 CC35 1.372(7) . ?
CC34 HC34 0.9400 . ?
CC35 CC36 1.400(6) . ?
CC35 HC35 0.9400 . ?
CC36 HC36 0.9400 . ?
CD31 CD32 1.405(6) . ?
CD31 CD36 1.414(6) . ?
CD32 CD33 1.394(7) . ?
CD32 HD32 0.9400 . ?
CD33 CD34 1.367(7) . ?
CD33 HD33 0.9400 . ?
CD34 CD35 1.377(7) . ?
CD34 HD34 0.9400 . ?
CD35 CD36 1.380(6) . ?
CD35 HD35 0.9400 . ?
CD36 HD36 0.9400 . ?
CA41 CA42 1.394(6) . ?
CA41 CA46 1.413(6) . ?
CA42 CA43 1.377(7) . ?
CA42 HA42 0.9400 . ?
CA43 CA44 1.399(8) . ?
CA43 HA43 0.9400 . ?
CA44 CA45 1.377(8) . ?
CA44 HA44 0.9400 . ?
CA45 CA46 1.376(7) . ?
CA45 HA45 0.9400 . ?
CA46 HA46 0.9400 . ?
CB41 CB42 1.391(7) . ?
CB41 CB46 1.403(7) . ?
CB42 CB43 1.390(8) . ?
CB42 HB42 0.9400 . ?
CB43 CB44 1.399(9) . ?
CB43 HB43 0.9400 . ?
CB44 CB45 1.352(9) . ?
CB44 HB44 0.9400 . ?
CB45 CB46 1.381(7) . ?
CB45 HB45 0.9400 . ?
CB46 HB46 0.9400 . ?
CC41 CC42 1.376(6) . ?
CC41 CC46 1.393(6) . ?
CC42 CC43 1.392(6) . ?
CC42 HC42 0.9400 . ?
CC43 CC44 1.386(7) . ?
CC43 HC43 0.9400 . ?
CC44 CC45 1.375(7) . ?
CC44 HC44 0.9400 . ?
CC45 CC46 1.397(7) . ?
CC45 HC45 0.9400 . ?
CC46 HC46 0.9400 . ?
CD41 CD42 1.391(6) . ?
CD41 CD46 1.410(6) . ?
CD42 CD43 1.405(6) . ?
CD42 HD42 0.9400 . ?
CD43 CD44 1.377(7) . ?
CD43 HD43 0.9400 . ?
CD44 CD45 1.375(6) . ?
CD44 HD44 0.9400 . ?
CD45 CD46 1.377(6) . ?
CD45 HD45 0.9400 . ?
CD46 HD46 0.9400 . ?
B11 B16 1.701(6) . ?
B11 B14 1.703(7) . ?
B11 B17 1.787(6) . ?
B11 B13 1.933(6) . ?
B11 B12 1.953(7) . ?
B12 B15 1.706(6) . ?
B12 B14 1.714(6) . ?
B12 B18 1.787(6) . ?
B12 B13 1.981(6) . ?
B12 H12 1.19(4) . ?
B13 B15 1.682(7) . ?
B13 B16 1.713(7) . ?
B13 B19 1.786(6) . ?
B13 H13 1.12(4) . ?
B14 B17 1.704(6) . ?
B14 B18 1.707(7) . ?
B14 H14 1.13(4) . ?
B15 B19 1.695(7) . ?
B15 B18 1.715(6) . ?
B15 H15 1.22(4) . ?
B16 B17 1.715(7) . ?
B16 B19 1.717(8) . ?
B16 H16 1.16(6) . ?
B17 B19 1.989(7) . ?
B17 B18 1.992(7) . ?
B17 H17 1.13(4) . ?
B18 B19 1.977(7) . ?
B18 H18 1.12(4) . ?
B19 H19 1.10(5) . ?
B21 B24 1.682(8) . ?
B21 B26 1.700(8) . ?
B21 B27 1.763(8) . ?
B21 B23 1.946(8) . ?
B21 B22 1.950(8) . ?
B22 B24 1.717(7) . ?
B22 B25 1.722(9) . ?
B22 B28 1.803(8) . ?
B22 B23 1.975(8) . ?
B22 H22 1.25(4) . ?
B23 B25 1.695(8) . ?
B23 B26 1.698(7) . ?
B23 B29 1.787(8) . ?
B23 H23 1.21(5) . ?
B24 B28 1.698(8) . ?
B24 B27 1.700(8) . ?
B24 H24 1.11(5) . ?
B25 B28 1.707(7) . ?
B25 B29 1.712(8) . ?
B25 H25 1.14(5) . ?
B26 B29 1.701(8) . ?
B26 B27 1.701(8) . ?
B27 B29 1.950(8) . ?
B27 B28 1.974(7) . ?
B27 H27 1.31(6) . ?
B28 B29 1.955(8) . ?
B28 H28 1.21(3) . ?
B29 H29 1.25(4) . ?
C11 N13 1.111(7) . ?
C11 C12 1.457(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C21 N23 1.144(8) . ?
C21 C22 1.419(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
