#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178428 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/49/4024968.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_4024968
loop_
_publ_author_name
'Marcus Pillekamp'
'Wasim Alachraf'
'Iris M. Oppel'
'Gerald Dyker'
_publ_section_title
;
Cage Hydrocarbons Derived from Dibenzosuberenone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8355
_journal_page_last               8358
_journal_paper_doi               10.1021/jo9018057
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C30 H20 Cl2'
_chemical_formula_weight         451.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.193(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9075(6)
_cell_length_b                   15.3500(10)
_cell_length_c                   31.4301(19)
_cell_measurement_reflns_used    27235
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.58
_cell_volume                     4285.9(5)
_computing_cell_refinement       'CrysAlis RED Oxford diffraction'
_computing_data_collection       'CrysAlis CCD Oxford diffraction'
_computing_data_reduction        'CrysAlis RED Oxford diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford diffraction'
_diffrn_measurement_method       '1505 images at 1.0 deg in ω and 25 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            53074
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.458
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9687
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+5.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                7579
_reflns_number_total             9687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9018057_si_003.cif
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4024968
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl11 Cl 0.28794(11) 0.35802(6) 0.71344(3) 0.0231(2) Uani 0.830(3) 1 d P A 1
Cl12 Cl 0.95502(10) 0.46649(7) 0.75711(3) 0.0334(3) Uani 0.830(3) 1 d P A 1
C101 C 0.8400(5) 0.2600(3) 0.73292(14) 0.0343(9) Uani 0.830(3) 1 d P A 1
H101 H 0.9304 0.2614 0.7509 0.041 Uiso 0.830(3) 1 calc PR A 1
C102 C 0.8229(5) 0.2059(3) 0.69853(14) 0.0384(10) Uani 0.830(3) 1 d P A 1
H102 H 0.9056 0.1700 0.6925 0.046 Uiso 0.830(3) 1 calc PR A 1
C103 C 0.6932(6) 0.2000(3) 0.67194(13) 0.0411(11) Uani 0.830(3) 1 d P A 1
H103 H 0.6864 0.1597 0.6489 0.049 Uiso 0.830(3) 1 calc PR A 1
C104 C 0.5681(5) 0.2559(2) 0.67968(11) 0.0319(9) Uani 0.830(3) 1 d P A 1
H104 H 0.4775 0.2552 0.6618 0.038 Uiso 0.830(3) 1 calc PR A 1
C105 C 0.5870(4) 0.31064(19) 0.71457(9) 0.0160(6) Uani 0.830(3) 1 d P A 1
C106 C 0.4843(4) 0.38020(19) 0.73055(9) 0.0150(6) Uani 0.830(3) 1 d P A 1
C107 C 0.5327(4) 0.46693(19) 0.71106(9) 0.0153(6) Uani 0.830(3) 1 d P A 1
C108 C 0.4511(4) 0.5055(2) 0.67661(11) 0.0238(7) Uani 0.830(3) 1 d P A 1
H108 H 0.3609 0.4787 0.6652 0.029 Uiso 0.830(3) 1 calc PR A 1
C109 C 0.4987(5) 0.5819(2) 0.65864(13) 0.0341(9) Uani 0.830(3) 1 d P A 1
H109 H 0.4393 0.6081 0.6358 0.041 Uiso 0.830(3) 1 calc PR A 1
C110 C 0.6304(5) 0.6197(2) 0.67364(12) 0.0328(9) Uani 0.830(3) 1 d P A 1
H110 H 0.6628 0.6721 0.6610 0.039 Uiso 0.830(3) 1 calc PR A 1
C111 C 0.7164(5) 0.5831(2) 0.70671(12) 0.0290(8) Uani 0.830(3) 1 d P A 1
H111 H 0.8090 0.6093 0.7166 0.035 Uiso 0.830(3) 1 calc PR A 1
C112 C 0.6667(4) 0.5051(2) 0.72652(11) 0.0226(7) Uani 0.830(3) 1 d P A 1
C113 C 0.7555(4) 0.4696(2) 0.76450(11) 0.0212(7) Uani 0.830(3) 1 d P A 1
H113 H 0.7402 0.5090 0.7892 0.025 Uiso 0.830(3) 1 calc PR A 1
C114 C 0.7034(4) 0.3789(2) 0.77617(10) 0.0200(7) Uani 0.830(3) 1 d P A 1
H114 H 0.7571 0.3583 0.8034 0.024 Uiso 0.830(3) 1 calc PR A 1
C115 C 0.7186(4) 0.3127(2) 0.74022(11) 0.0245(8) Uani 0.830(3) 1 d P A 1
C116 C 0.4698(9) 0.5613(4) 0.86237(19) 0.037(2) Uani 0.830(3) 1 d P A 1
H116 H 0.5178 0.5822 0.8884 0.044 Uiso 0.830(3) 1 calc PR A 1
C117 C 0.3474(8) 0.6050(3) 0.84464(17) 0.0331(14) Uani 0.830(3) 1 d P A 1
H117 H 0.3092 0.6541 0.8588 0.040 Uiso 0.830(3) 1 calc PR A 1
C118 C 0.2797(6) 0.5778(3) 0.80643(14) 0.0289(11) Uani 0.830(3) 1 d P A 1
H118 H 0.1940 0.6077 0.7940 0.035 Uiso 0.830(3) 1 calc PR A 1
C119 C 0.3375(6) 0.5058(4) 0.78584(14) 0.0269(17) Uani 0.830(3) 1 d P A 1
H119 H 0.2904 0.4876 0.7592 0.032 Uiso 0.830(3) 1 calc PR A 1
C120 C 0.4625(5) 0.4599(2) 0.80327(12) 0.021(7) Uani 0.830(3) 1 d P A 1
C121 C 0.5248(5) 0.3817(2) 0.77997(9) 0.0149(12) Uani 0.830(3) 1 d P A 1
C122 C 0.4908(9) 0.2985(2) 0.80482(13) 0.0205(14) Uani 0.830(3) 1 d P A 1
C123 C 0.4004(8) 0.2306(2) 0.78665(12) 0.0231(10) Uani 0.830(3) 1 d P A 1
H123 H 0.3578 0.2363 0.7582 0.028 Uiso 0.830(3) 1 calc PR A 1
C124 C 0.3724(9) 0.1557(3) 0.80952(14) 0.0298(9) Uani 0.830(3) 1 d P A 1
H124 H 0.3115 0.1108 0.7965 0.036 Uiso 0.830(3) 1 calc PR A 1
C125 C 0.4317(10) 0.1459(3) 0.85065(17) 0.0310(11) Uani 0.830(3) 1 d P A 1
H125 H 0.4095 0.0956 0.8666 0.037 Uiso 0.830(3) 1 calc PR A 1
C126 C 0.5244(8) 0.2104(4) 0.86860(17) 0.0280(13) Uani 0.830(3) 1 d P A 1
H126 H 0.5695 0.2024 0.8967 0.034 Uiso 0.830(3) 1 calc PR A 1
C127 C 0.5536(8) 0.2870(3) 0.84665(14) 0.0209(15) Uani 0.830(3) 1 d P A 1
C128 C 0.6522(7) 0.3508(5) 0.87072(13) 0.0277(14) Uani 0.830(3) 1 d P A 1
H128 H 0.7306 0.3274 0.8895 0.033 Uiso 0.830(3) 1 calc PR A 1
C129 C 0.6424(6) 0.4360(5) 0.86876(11) 0.027(2) Uani 0.830(3) 1 d P A 1
H129 H 0.7166 0.4683 0.8853 0.032 Uiso 0.830(3) 1 calc PR A 1
C130 C 0.5276(6) 0.4862(4) 0.84343(15) 0.029(3) Uani 0.830(3) 1 d P A 1
Cl31 Cl 0.2663(11) 0.3705(8) 0.7124(4) 0.124(3) Uiso 0.170(3) 1 d PG A 2
Cl32 Cl 0.9703(9) 0.3773(7) 0.7606(4) 0.124(3) Uiso 0.170(3) 1 d PG A 2
C301 C 0.7220(14) 0.5751(7) 0.7067(4) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H301 H 0.8192 0.5957 0.7163 0.149 Uiso 0.170(3) 1 calc PR A 2
C302 C 0.6402(17) 0.6186(8) 0.6740(5) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H302 H 0.6807 0.6689 0.6615 0.149 Uiso 0.170(3) 1 calc PR A 2
C303 C 0.4993(17) 0.5881(9) 0.6597(4) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H303 H 0.4420 0.6184 0.6377 0.149 Uiso 0.170(3) 1 calc PR A 2
C304 C 0.4411(14) 0.5138(9) 0.6773(3) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H304 H 0.3457 0.4925 0.6666 0.149 Uiso 0.170(3) 1 calc PR A 2
C305 C 0.5207(12) 0.4699(7) 0.7106(3) 0.124(3) Uiso 0.170(3) 1 d PG A 2
C306 C 0.4635(10) 0.3841(6) 0.7292(3) 0.124(3) Uiso 0.170(3) 1 d PG A 2
C307 C 0.5582(12) 0.3120(7) 0.7116(3) 0.124(3) Uiso 0.170(3) 1 d PG A 2
C308 C 0.5353(14) 0.2630(8) 0.6749(3) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H308 H 0.4450 0.2682 0.6570 0.149 Uiso 0.170(3) 1 calc PR A 2
C309 C 0.6488(16) 0.2055(9) 0.6648(4) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H309 H 0.6361 0.1711 0.6397 0.149 Uiso 0.170(3) 1 calc PR A 2
C310 C 0.7794(15) 0.1982(8) 0.6910(4) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H310 H 0.8549 0.1582 0.6838 0.149 Uiso 0.170(3) 1 calc PR A 2
C311 C 0.8023(12) 0.2488(6) 0.7278(4) 0.124(3) Uiso 0.170(3) 1 d PG A 2
H311 H 0.8928 0.2440 0.7457 0.149 Uiso 0.170(3) 1 calc PR A 2
C312 C 0.6901(11) 0.3061(6) 0.7377(3) 0.124(3) Uiso 0.170(3) 1 d PGD A 2
C313 C 0.7802(10) 0.3429(6) 0.7674(3) 0.124(3) Uiso 0.170(3) 1 d PGD A 2
H313 H 0.78(5) 0.31(3) 0.794(15) 0.149 Uiso 0.17 1 calc P A 2
C314 C 0.6812(9) 0.4339(5) 0.7748(3) 0.124(3) Uiso 0.170(3) 1 d PGD A 2
H314 H 0.72(5) 0.47(3) 0.801(15) 0.149 Uiso 0.17 1 calc P A 2
C315 C 0.6631(12) 0.5014(6) 0.7256(3) 0.124(3) Uiso 0.170(3) 1 d PGD A 2
C316 C 0.4860(14) 0.5579(9) 0.8649(4) 0.006(7) Uiso 0.170(3) 1 d PG A 2
H316 H 0.5337 0.5722 0.8920 0.007 Uiso 0.170(3) 1 calc PR A 2
C317 C 0.3801(15) 0.6139(8) 0.8464(5) 0.012(6) Uiso 0.170(3) 1 d PG A 2
H317 H 0.3540 0.6657 0.8607 0.015 Uiso 0.170(3) 1 calc PR A 2
C318 C 0.3120(13) 0.5937(7) 0.8067(5) 0.022(7) Uiso 0.170(3) 1 d PG A 2
H318 H 0.2375 0.6313 0.7936 0.027 Uiso 0.170(3) 1 calc PR A 2
C319 C 0.3523(11) 0.5185(7) 0.7858(4) 0.015(8) Uiso 0.170(3) 1 d PG A 2
H319 H 0.3048 0.5061 0.7584 0.018 Uiso 0.170(3) 1 calc PR A 2
C320 C 0.4602(10) 0.4605(6) 0.8036(3) 0.03(4) Uiso 0.170(3) 1 d PG A 2
C321 C 0.5087(9) 0.3796(6) 0.7789(3) 0.08(2) Uiso 0.170(3) 1 d PG A 2
C322 C 0.4618(11) 0.2966(6) 0.8023(3) 0.022(11) Uiso 0.170(3) 1 d PG A 2
C323 C 0.3623(12) 0.2342(7) 0.7840(4) 0.067(18) Uiso 0.170(3) 1 d PG A 2
H323 H 0.3177 0.2437 0.7560 0.080 Uiso 0.170(3) 1 calc PR A 2
C324 C 0.3267(14) 0.1587(7) 0.8055(5) 0.052(14) Uiso 0.170(3) 1 d PG A 2
H324 H 0.2559 0.1188 0.7925 0.062 Uiso 0.170(3) 1 calc PR A 2
C325 C 0.3932(16) 0.1414(8) 0.8456(5) 0.045(14) Uiso 0.170(3) 1 d PG A 2
H325 H 0.3700 0.0896 0.8602 0.054 Uiso 0.170(3) 1 calc PR A 2
C326 C 0.4944(15) 0.2011(9) 0.8639(4) 0.024(10) Uiso 0.170(3) 1 d PG A 2
H326 H 0.5428 0.1887 0.8912 0.029 Uiso 0.170(3) 1 calc PR A 2
C327 C 0.5282(12) 0.2791(8) 0.8438(3) 0.038(15) Uiso 0.170(3) 1 d PG A 2
C328 C 0.6312(13) 0.3365(9) 0.8691(3) 0.022(9) Uiso 0.170(3) 1 d PG A 2
H328 H 0.7065 0.3088 0.8873 0.027 Uiso 0.170(3) 1 calc PR A 2
C329 C 0.6310(13) 0.4233(9) 0.8694(3) 0.05(2) Uiso 0.170(3) 1 d PG A 2
H329 H 0.7069 0.4509 0.8875 0.065 Uiso 0.170(3) 1 calc PR A 2
C330 C 0.5261(12) 0.4802(8) 0.8449(3) 0.009(11) Uiso 0.170(3) 1 d PG A 2
Cl21 Cl 0.49358(8) 0.38537(4) 1.02162(2) 0.02412(17) Uani 1 1 d . B 2
Cl22 Cl 0.21169(8) 0.04591(4) 0.94063(2) 0.02579(18) Uani 1 1 d . B 2
C201 C 0.0884(3) 0.25550(18) 0.91642(9) 0.0209(6) Uani 1 1 d . B 2
H201 H 0.0094 0.2141 0.9123 0.025 Uiso 1 1 calc R B 2
C202 C 0.1092(3) 0.31969(19) 0.88594(9) 0.0238(6) Uani 1 1 d . B 2
H202 H 0.0427 0.3223 0.8609 0.029 Uiso 1 1 calc R B 2
C203 C 0.2249(3) 0.37942(18) 0.89164(9) 0.0236(6) Uani 1 1 d . B 2
H203 H 0.2381 0.4220 0.8703 0.028 Uiso 1 1 calc R B 2
C204 C 0.3226(3) 0.37775(17) 0.92837(9) 0.0210(6) Uani 1 1 d . B 2
H204 H 0.4023 0.4187 0.9325 0.025 Uiso 1 1 calc R B 2
C205 C 0.2998(3) 0.31470(16) 0.95857(8) 0.0175(5) Uani 1 1 d . B 2
C206 C 0.3926(3) 0.29150(17) 0.99954(8) 0.0177(5) Uani 1 1 d . B 2
C207 C 0.5067(3) 0.22208(18) 0.98728(8) 0.0186(5) Uani 1 1 d . B 2
C208 C 0.6582(3) 0.2414(2) 0.98338(9) 0.0230(6) Uani 1 1 d . B 2
H208 H 0.6946 0.2984 0.9900 0.028 Uiso 1 1 calc R B 2
C209 C 0.7559(3) 0.1790(2) 0.97003(9) 0.0267(6) Uani 1 1 d . B 2
H209 H 0.8593 0.1928 0.9684 0.032 Uiso 1 1 calc R B 2
C210 C 0.7045(3) 0.0963(2) 0.95896(10) 0.0276(7) Uani 1 1 d . B 2
H210 H 0.7717 0.0538 0.9493 0.033 Uiso 1 1 calc R B 2
C211 C 0.5540(3) 0.07615(19) 0.96208(9) 0.0227(6) Uani 1 1 d . B 2
H211 H 0.5181 0.0197 0.9543 0.027 Uiso 1 1 calc R B 2
C212 C 0.4545(3) 0.13787(17) 0.97658(8) 0.0184(5) Uani 1 1 d . B 2
C213 C 0.2947(3) 0.11297(17) 0.98340(8) 0.0173(5) Uani 1 1 d . B 2
H213 H 0.2975 0.0771 1.0100 0.021 Uiso 1 1 calc R B 2
C214 C 0.1938(3) 0.19080(16) 0.99028(8) 0.0164(5) Uani 1 1 d . B 2
H214 H 0.0909 0.1717 0.9971 0.020 Uiso 1 1 calc R B 2
C215 C 0.1856(3) 0.25360(17) 0.95286(8) 0.0175(5) Uani 1 1 d . B 2
C216 C 0.3270(3) 0.08704(18) 1.12160(9) 0.0232(6) Uani 1 1 d . B 2
H216 H 0.2709 0.0437 1.1351 0.028 Uiso 1 1 calc R B 2
C217 C 0.4755(4) 0.09988(19) 1.13541(9) 0.0268(6) Uani 1 1 d . B 2
H217 H 0.5209 0.0664 1.1583 0.032 Uiso 1 1 calc R B 2
C218 C 0.5577(3) 0.1622(2) 1.11547(9) 0.0253(6) Uani 1 1 d . B 2
H218 H 0.6600 0.1723 1.1249 0.030 Uiso 1 1 calc R B 2
C219 C 0.4909(3) 0.21009(18) 1.08162(9) 0.0213(6) Uani 1 1 d . B 2
H219 H 0.5495 0.2523 1.0682 0.026 Uiso 1 1 calc R B 2
C220 C 0.3408(3) 0.19826(17) 1.06668(8) 0.0171(5) Uani 1 1 d . B 2
C221 C 0.2713(3) 0.24898(17) 1.02769(8) 0.0169(5) Uani 1 1 d . B 2
C222 C 0.1469(3) 0.30997(17) 1.04203(8) 0.0190(5) Uani 1 1 d . B 2
C223 C 0.1502(3) 0.40065(18) 1.03790(9) 0.0237(6) Uani 1 1 d . B 2
H223 H 0.2349 0.4271 1.0265 0.028 Uiso 1 1 calc R B 2
C224 C 0.0335(4) 0.4533(2) 1.04991(10) 0.0302(7) Uani 1 1 d . B 2
H224 H 0.0415 0.5148 1.0477 0.036 Uiso 1 1 calc R B 2
C225 C -0.0934(4) 0.4170(2) 1.06497(10) 0.0327(7) Uani 1 1 d . B 2
H225 H -0.1739 0.4527 1.0728 0.039 Uiso 1 1 calc R B 2
C226 C -0.1011(4) 0.3272(2) 1.06841(10) 0.0288(7) Uani 1 1 d . B 2
H226 H -0.1898 0.3017 1.0780 0.035 Uiso 1 1 calc R B 2
C227 C 0.0168(3) 0.27285(18) 1.05826(9) 0.0211(6) Uani 1 1 d . B 2
C228 C -0.0078(3) 0.18019(19) 1.06628(9) 0.0232(6) Uani 1 1 d . B 2
H228 H -0.1086 0.1600 1.0620 0.028 Uiso 1 1 calc R B 2
C229 C 0.0954(3) 0.12100(19) 1.07894(9) 0.0221(6) Uani 1 1 d . B 2
H229 H 0.0607 0.0631 1.0824 0.027 Uiso 1 1 calc R B 2
C230 C 0.2558(3) 0.13621(17) 1.08807(8) 0.0202(6) Uani 1 1 d . B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 '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
C102 C101 C115 116.4(4) . . ?
C101 C102 C103 124.1(4) . . ?
C102 C103 C104 118.9(4) . . ?
C105 C104 C103 116.4(4) . . ?
C115 C105 C104 122.0(3) . . ?
C115 C105 C106 107.4(3) . . ?
C104 C105 C106 130.5(3) . . ?
C105 C106 C107 106.5(2) . . ?
C105 C106 C121 103.7(3) . . ?
C107 C106 C121 109.3(2) . . ?
C105 C106 Cl11 111.1(2) . . ?
C107 C106 Cl11 109.6(2) . . ?
C121 C106 Cl11 116.2(2) . . ?
C112 C107 C108 118.7(3) . . ?
C112 C107 C106 119.0(3) . . ?
C108 C107 C106 122.1(3) . . ?
C109 C108 C107 121.4(4) . . ?
C110 C109 C108 120.2(4) . . ?
C109 C110 C111 120.5(3) . . ?
C110 C111 C112 120.1(4) . . ?
C107 C112 C111 119.1(3) . . ?
C107 C112 C113 121.4(3) . . ?
C111 C112 C113 119.5(3) . . ?
C112 C113 C114 112.1(3) . . ?
C112 C113 Cl12 112.1(2) . . ?
C114 C113 Cl12 109.1(2) . . ?
C113 C114 C115 112.5(3) . . ?
C113 C114 C121 108.4(3) . . ?
C115 C114 C121 102.4(3) . . ?
C105 C115 C101 122.2(4) . . ?
C105 C115 C114 109.3(3) . . ?
C101 C115 C114 128.5(4) . . ?
C117 C116 C130 122.3(5) . . ?
C116 C117 C118 119.8(4) . . ?
C117 C118 C119 119.6(4) . . ?
C120 C119 C118 121.9(4) . . ?
C119 C120 C130 118.1(4) . . ?
C119 C120 C121 121.0(3) . . ?
C130 C120 C121 120.9(4) . . ?
C120 C121 C122 108.4(3) . . ?
C120 C121 C106 114.8(3) . . ?
C122 C121 C106 116.8(3) . . ?
C120 C121 C114 116.9(3) . . ?
C122 C121 C114 104.4(4) . . ?
C106 C121 C114 94.8(2) . . ?
C127 C122 C123 117.6(4) . . ?
C127 C122 C121 120.0(5) . . ?
C123 C122 C121 122.3(4) . . ?
C124 C123 C122 121.4(4) . . ?
C125 C124 C123 120.6(5) . . ?
C124 C125 C126 119.0(4) . . ?
C125 C126 C127 121.9(6) . . ?
C126 C127 C122 119.5(7) . . ?
C126 C127 C128 115.3(5) . . ?
C122 C127 C128 125.2(4) . . ?
C129 C128 C127 126.7(4) . . ?
C128 C129 C130 126.2(5) . . ?
C120 C130 C116 118.3(5) . . ?
C120 C130 C129 124.0(4) . . ?
C116 C130 C129 117.5(4) . . ?
C302 C301 C315 120.8 . . ?
C303 C302 C301 119.5 . . ?
C302 C303 C304 120.4 . . ?
C303 C304 C305 120.9 . . ?
C304 C305 C315 118.8 . . ?
C304 C305 C306 122.3 . . ?
C315 C305 C306 118.8 . . ?
C307 C306 C305 106.1 . . ?
C307 C306 C321 102.7 . . ?
C305 C306 C321 110.1 . . ?
C307 C306 Cl31 111.2 . . ?
C305 C306 Cl31 109.1 . . ?
C321 C306 Cl31 117.0 . . ?
C308 C307 C312 121.8 . . ?
C308 C307 C306 130.5 . . ?
C312 C307 C306 107.5 . . ?
C307 C308 C309 117.9 . . ?
C310 C309 C308 120.7 . . ?
C309 C310 C311 121.0 . . ?
C312 C311 C310 118.4 . . ?
C313 C312 C311 91.1 . . ?
C313 C312 C307 147.2 . . ?
C311 C312 C307 120.2 . . ?
C312 C313 C314 99.0 . . ?
C312 C313 Cl32 125.0 . . ?
C314 C313 Cl32 106.3 . . ?
C313 C314 C321 95.0 . . ?
C313 C314 C315 111.3 . . ?
C321 C314 C315 107.6 . . ?
C301 C315 C305 119.6 . . ?
C301 C315 C314 142.5 . . ?
C305 C315 C314 96.2 . . ?
C317 C316 C330 122.0 . . ?
C316 C317 C318 119.0 . . ?
C317 C318 C319 120.1 . . ?
C318 C319 C320 122.4 . . ?
C319 C320 C330 117.2 . . ?
C319 C320 C321 121.5 . . ?
C330 C320 C321 121.2 . . ?
C320 C321 C322 109.3 . . ?
C320 C321 C306 113.5 . . ?
C322 C321 C306 116.5 . . ?
C320 C321 C314 86.2 . . ?
C322 C321 C314 133.9 . . ?
C306 C321 C314 93.8 . . ?
C323 C322 C327 117.1 . . ?
C323 C322 C321 123.8 . . ?
C327 C322 C321 119.0 . . ?
C324 C323 C322 122.1 . . ?
C325 C324 C323 120.5 . . ?
C324 C325 C326 118.5 . . ?
C325 C326 C327 122.3 . . ?
C326 C327 C322 119.4 . . ?
C326 C327 C328 114.6 . . ?
C322 C327 C328 126.0 . . ?
C329 C328 C327 127.2 . . ?
C328 C329 C330 126.6 . . ?
C316 C330 C320 119.2 . . ?
C316 C330 C329 116.4 . . ?
C320 C330 C329 124.3 . . ?
C215 C201 C202 118.4(3) . . ?
C203 C202 C201 121.0(3) . . ?
C202 C203 C204 120.6(3) . . ?
C205 C204 C203 117.9(3) . . ?
C204 C205 C215 121.9(3) . . ?
C204 C205 C206 130.4(3) . . ?
C215 C205 C206 107.4(2) . . ?
C205 C206 C207 106.1(2) . . ?
C205 C206 C221 102.6(2) . . ?
C207 C206 C221 110.1(2) . . ?
C205 C206 Cl21 111.25(18) . . ?
C207 C206 Cl21 109.14(19) . . ?
C221 C206 Cl21 116.97(18) . . ?
C208 C207 C212 118.6(2) . . ?
C208 C207 C206 122.3(2) . . ?
C212 C207 C206 118.9(2) . . ?
C209 C208 C207 120.9(3) . . ?
C208 C209 C210 120.6(3) . . ?
C209 C210 C211 119.4(3) . . ?
C210 C211 C212 120.8(3) . . ?
C211 C212 C207 119.7(3) . . ?
C211 C212 C213 120.3(2) . . ?
C207 C212 C213 119.9(2) . . ?
C212 C213 C214 113.3(2) . . ?
C212 C213 Cl22 112.23(18) . . ?
C214 C213 Cl22 109.86(19) . . ?
C215 C214 C213 112.6(2) . . ?
C215 C214 C221 102.1(2) . . ?
C213 C214 C221 108.5(2) . . ?
C201 C215 C205 120.1(2) . . ?
C201 C215 C214 130.2(2) . . ?
C205 C215 C214 109.7(2) . . ?
C217 C216 C230 122.0(3) . . ?
C216 C217 C218 119.0(3) . . ?
C217 C218 C219 120.1(3) . . ?
C218 C219 C220 122.3(3) . . ?
C219 C220 C230 117.4(2) . . ?
C219 C220 C221 121.3(2) . . ?
C230 C220 C221 121.3(2) . . ?
C222 C221 C220 109.2(2) . . ?
C222 C221 C206 116.5(2) . . ?
C220 C221 C206 113.6(2) . . ?
C222 C221 C214 105.9(2) . . ?
C220 C221 C214 115.5(2) . . ?
C206 C221 C214 95.46(19) . . ?
C223 C222 C227 117.1(3) . . ?
C223 C222 C221 123.8(2) . . ?
C227 C222 C221 118.9(2) . . ?
C224 C223 C222 122.1(3) . . ?
C225 C224 C223 120.5(3) . . ?
C224 C225 C226 118.5(3) . . ?
C225 C226 C227 122.3(3) . . ?
C226 C227 C222 119.3(3) . . ?
C226 C227 C228 114.6(3) . . ?
C222 C227 C228 126.0(2) . . ?
C229 C228 C227 127.3(3) . . ?
C228 C229 C230 126.5(3) . . ?
C216 C230 C220 119.2(3) . . ?
C216 C230 C229 116.3(2) . . ?
C220 C230 C229 124.4(3) . . ?
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
Cl11 C106 1.824(3) . ?
Cl12 C113 1.810(3) . ?
C101 C102 1.363(6) . ?
C101 C115 1.383(5) . ?
C102 C103 1.379(7) . ?
C103 C104 1.442(6) . ?
C104 C105 1.382(5) . ?
C105 C115 1.374(5) . ?
C105 C106 1.516(4) . ?
C106 C107 1.540(4) . ?
C106 C121 1.569(4) . ?
C107 C112 1.385(5) . ?
C107 C108 1.391(5) . ?
C108 C109 1.382(5) . ?
C109 C110 1.362(6) . ?
C110 C111 1.366(6) . ?
C111 C112 1.434(5) . ?
C112 C113 1.487(5) . ?
C113 C114 1.521(5) . ?
C114 C115 1.532(5) . ?
C114 C121 1.605(5) . ?
C116 C117 1.364(9) . ?
C116 C130 1.412(7) . ?
C117 C118 1.369(7) . ?
C118 C119 1.398(6) . ?
C119 C120 1.396(6) . ?
C120 C130 1.409(5) . ?
C120 C121 1.531(5) . ?
C121 C122 1.539(5) . ?
C122 C127 1.402(7) . ?
C122 C123 1.412(7) . ?
C123 C124 1.388(5) . ?
C124 C125 1.369(8) . ?
C125 C126 1.383(10) . ?
C126 C127 1.397(6) . ?
C127 C128 1.485(10) . ?
C128 C129 1.313(9) . ?
C129 C130 1.468(7) . ?
Cl31 C306 1.8098 . ?
Cl32 C313 1.8009 . ?
C301 C302 1.3857 . ?
C301 C315 1.3981 . ?
C302 C303 1.3835 . ?
C303 C304 1.3847 . ?
C304 C305 1.3943 . ?
C305 C315 1.4063 . ?
C305 C306 1.5419 . ?
C306 C307 1.5205 . ?
C306 C321 1.5852 . ?
C307 C308 1.3820 . ?
C307 C312 1.3859 . ?
C308 C309 1.3952 . ?
C309 C310 1.3781 . ?
C310 C311 1.3978 . ?
C311 C312 1.3837 . ?
C312 C313 1.3129 . ?
C313 C314 1.6766 . ?
C314 C321 1.7615 . ?
C314 C315 1.8586 . ?
C316 C317 1.3732 . ?
C316 C330 1.4074 . ?
C317 C318 1.3829 . ?
C318 C319 1.3873 . ?
C319 C320 1.3965 . ?
C320 C330 1.4182 . ?
C320 C321 1.5418 . ?
C321 C322 1.5426 . ?
C322 C323 1.3992 . ?
C322 C327 1.4195 . ?
C323 C324 1.3894 . ?
C324 C325 1.3769 . ?
C325 C326 1.3818 . ?
C326 C327 1.3970 . ?
C327 C328 1.4644 . ?
C328 C329 1.3326 . ?
C329 C330 1.4577 . ?
Cl21 C206 1.810(3) . ?
Cl22 C213 1.808(3) . ?
C201 C215 1.385(4) . ?
C201 C202 1.396(4) . ?
C202 C203 1.382(4) . ?
C203 C204 1.394(4) . ?
C204 C205 1.381(4) . ?
C205 C215 1.385(4) . ?
C205 C206 1.521(4) . ?
C206 C207 1.541(4) . ?
C206 C221 1.586(4) . ?
C207 C208 1.396(4) . ?
C207 C212 1.406(4) . ?
C208 C209 1.381(4) . ?
C209 C210 1.384(5) . ?
C210 C211 1.386(4) . ?
C211 C212 1.396(4) . ?
C212 C213 1.505(4) . ?
C213 C214 1.520(4) . ?
C214 C215 1.518(4) . ?
C214 C221 1.593(4) . ?
C216 C217 1.376(4) . ?
C216 C230 1.409(4) . ?
C217 C218 1.382(4) . ?
C218 C219 1.390(4) . ?
C219 C220 1.397(4) . ?
C220 C230 1.416(4) . ?
C220 C221 1.543(4) . ?
C221 C222 1.543(4) . ?
C222 C223 1.398(4) . ?
C222 C227 1.419(4) . ?
C223 C224 1.391(4) . ?
C224 C225 1.375(5) . ?
C225 C226 1.383(5) . ?
C226 C227 1.397(4) . ?
C227 C228 1.464(4) . ?
C228 C229 1.332(4) . ?
C229 C230 1.456(4) . ?
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
C115 C101 C102 C103 -1.4(6) . . . . ?
C101 C102 C103 C104 2.0(6) . . . . ?
C102 C103 C104 C105 -1.7(5) . . . . ?
C103 C104 C105 C115 0.9(5) . . . . ?
C103 C104 C105 C106 176.4(3) . . . . ?
C115 C105 C106 C107 82.2(3) . . . . ?
C104 C105 C106 C107 -93.7(4) . . . . ?
C115 C105 C106 C121 -33.0(3) . . . . ?
C104 C105 C106 C121 151.0(3) . . . . ?
C115 C105 C106 Cl11 -158.5(2) . . . . ?
C104 C105 C106 Cl11 25.5(4) . . . . ?
C105 C106 C107 C112 -72.7(3) . . . . ?
C121 C106 C107 C112 38.7(4) . . . . ?
Cl11 C106 C107 C112 167.1(2) . . . . ?
C105 C106 C107 C108 103.2(3) . . . . ?
C121 C106 C107 C108 -145.4(3) . . . . ?
Cl11 C106 C107 C108 -17.1(4) . . . . ?
C112 C107 C108 C109 -2.1(5) . . . . ?
C106 C107 C108 C109 -178.0(3) . . . . ?
C107 C108 C109 C110 2.2(6) . . . . ?
C108 C109 C110 C111 -0.5(6) . . . . ?
C109 C110 C111 C112 -1.3(6) . . . . ?
C108 C107 C112 C111 0.3(4) . . . . ?
C106 C107 C112 C111 176.3(3) . . . . ?
C108 C107 C112 C113 177.1(3) . . . . ?
C106 C107 C112 C113 -6.9(4) . . . . ?
C110 C111 C112 C107 1.3(5) . . . . ?
C110 C111 C112 C113 -175.5(3) . . . . ?
C107 C112 C113 C114 13.8(4) . . . . ?
C111 C112 C113 C114 -169.5(3) . . . . ?
C107 C112 C113 Cl12 136.8(3) . . . . ?
C111 C112 C113 Cl12 -46.4(4) . . . . ?
C112 C113 C114 C115 60.4(4) . . . . ?
Cl12 C113 C114 C115 -64.3(3) . . . . ?
C112 C113 C114 C121 -52.1(3) . . . . ?
Cl12 C113 C114 C121 -176.8(2) . . . . ?
C104 C105 C115 C101 -0.4(5) . . . . ?
C106 C105 C115 C101 -176.7(3) . . . . ?
C104 C105 C115 C114 -179.3(3) . . . . ?
C106 C105 C115 C114 4.3(3) . . . . ?
C102 C101 C115 C105 0.5(5) . . . . ?
C102 C101 C115 C114 179.3(3) . . . . ?
C113 C114 C115 C105 -91.0(3) . . . . ?
C121 C114 C115 C105 25.1(3) . . . . ?
C113 C114 C115 C101 90.1(4) . . . . ?
C121 C114 C115 C101 -153.8(3) . . . . ?
C130 C116 C117 C118 -2.3(7) . . . . ?
C116 C117 C118 C119 -0.4(8) . . . . ?
C117 C118 C119 C120 0.5(8) . . . . ?
C118 C119 C120 C130 2.0(8) . . . . ?
C118 C119 C120 C121 -179.5(5) . . . . ?
C119 C120 C121 C122 -109.8(5) . . . . ?
C130 C120 C121 C122 68.7(5) . . . . ?
C119 C120 C121 C106 22.9(5) . . . . ?
C130 C120 C121 C106 -158.6(4) . . . . ?
C119 C120 C121 C114 132.7(4) . . . . ?
C130 C120 C121 C114 -48.9(5) . . . . ?
C105 C106 C121 C120 167.2(3) . . . . ?
C107 C106 C121 C120 54.0(4) . . . . ?
Cl11 C106 C121 C120 -70.6(3) . . . . ?
C105 C106 C121 C122 -64.2(4) . . . . ?
C107 C106 C121 C122 -177.4(4) . . . . ?
Cl11 C106 C121 C122 58.0(4) . . . . ?
C105 C106 C121 C114 44.6(3) . . . . ?
C107 C106 C121 C114 -68.7(3) . . . . ?
Cl11 C106 C121 C114 166.8(2) . . . . ?
C113 C114 C121 C120 -43.2(4) . . . . ?
C115 C114 C121 C120 -162.3(3) . . . . ?
C113 C114 C121 C122 -162.9(3) . . . . ?
C115 C114 C121 C122 78.0(3) . . . . ?
C113 C114 C121 C106 77.8(3) . . . . ?
C115 C114 C121 C106 -41.3(3) . . . . ?
C120 C121 C122 C127 -62.8(6) . . . . ?
C106 C121 C122 C127 165.5(4) . . . . ?
C114 C121 C122 C127 62.5(4) . . . . ?
C120 C121 C122 C123 118.9(5) . . . . ?
C106 C121 C122 C123 -12.7(7) . . . . ?
C114 C121 C122 C123 -115.8(5) . . . . ?
C127 C122 C123 C124 1.0(8) . . . . ?
C121 C122 C123 C124 179.3(5) . . . . ?
C122 C123 C124 C125 0.3(9) . . . . ?
C123 C124 C125 C126 -2.3(9) . . . . ?
C124 C125 C126 C127 3.0(7) . . . . ?
C125 C126 C127 C122 -1.7(7) . . . . ?
C125 C126 C127 C128 178.5(4) . . . . ?
C123 C122 C127 C126 -0.3(7) . . . . ?
C121 C122 C127 C126 -178.7(4) . . . . ?
C123 C122 C127 C128 179.4(4) . . . . ?
C121 C122 C127 C128 1.1(7) . . . . ?
C126 C127 C128 C129 -144.8(4) . . . . ?
C122 C127 C128 C129 35.4(7) . . . . ?
C127 C128 C129 C130 2.5(7) . . . . ?
C119 C120 C130 C116 -4.5(6) . . . . ?
C121 C120 C130 C116 177.0(4) . . . . ?
C119 C120 C130 C129 169.5(5) . . . . ?
C121 C120 C130 C129 -9.0(7) . . . . ?
C117 C116 C130 C120 4.8(7) . . . . ?
C117 C116 C130 C129 -169.6(5) . . . . ?
C128 C129 C130 C120 -34.2(7) . . . . ?
C128 C129 C130 C116 139.8(5) . . . . ?
C315 C301 C302 C303 -0.6 . . . . ?
C301 C302 C303 C304 -1.2 . . . . ?
C302 C303 C304 C305 2.2 . . . . ?
C303 C304 C305 C315 -1.2 . . . . ?
C303 C304 C305 C306 -176.5 . . . . ?
C304 C305 C306 C307 104.0 . . . . ?
C315 C305 C306 C307 -71.2 . . . . ?
C304 C305 C306 C321 -145.6 . . . . ?
C315 C305 C306 C321 39.2 . . . . ?
C304 C305 C306 Cl31 -15.9 . . . . ?
C315 C305 C306 Cl31 168.9 . . . . ?
C305 C306 C307 C308 -90.0 . . . . ?
C321 C306 C307 C308 154.4 . . . . ?
Cl31 C306 C307 C308 28.5 . . . . ?
C305 C306 C307 C312 84.2 . . . . ?
C321 C306 C307 C312 -31.3 . . . . ?
Cl31 C306 C307 C312 -157.3 . . . . ?
C312 C307 C308 C309 1.0 . . . . ?
C306 C307 C308 C309 174.5 . . . . ?
C307 C308 C309 C310 0.1 . . . . ?
C308 C309 C310 C311 -0.8 . . . . ?
C309 C310 C311 C312 0.5 . . . . ?
C310 C311 C312 C313 -169.1 . . . . ?
C310 C311 C312 C307 0.5 . . . . ?
C308 C307 C312 C313 159.2 . . . . ?
C306 C307 C312 C313 -15.6 . . . . ?
C308 C307 C312 C311 -1.3 . . . . ?
C306 C307 C312 C311 -176.2 . . . . ?
C311 C312 C313 C314 164.9 . . . . ?
C307 C312 C313 C314 1.6 . . . . ?
C311 C312 C313 Cl32 47.6 . . . . ?
C307 C312 C313 Cl32 -115.7 . . . . ?
C312 C313 C314 C321 48.1 . . . . ?
Cl32 C313 C314 C321 178.8 . . . . ?
C312 C313 C314 C315 -63.0 . . . . ?
Cl32 C313 C314 C315 67.7 . . . . ?
C302 C301 C315 C305 1.5 . . . . ?
C302 C301 C315 C314 -158.8 . . . . ?
C304 C305 C315 C301 -0.6 . . . . ?
C306 C305 C315 C301 174.8 . . . . ?
C304 C305 C315 C314 167.5 . . . . ?
C306 C305 C315 C314 -17.1 . . . . ?
C313 C314 C315 C301 -101.1 . . . . ?
C321 C314 C315 C301 156.1 . . . . ?
C313 C314 C315 C305 96.1 . . . . ?
C321 C314 C315 C305 -6.7 . . . . ?
C330 C316 C317 C318 -0.7 . . . . ?
C316 C317 C318 C319 -0.9 . . . . ?
C317 C318 C319 C320 0.5 . . . . ?
C318 C319 C320 C330 1.4 . . . . ?
C318 C319 C320 C321 -177.1 . . . . ?
C319 C320 C321 C322 -115.1 . . . . ?
C330 C320 C321 C322 66.4 . . . . ?
C319 C320 C321 C306 16.8 . . . . ?
C330 C320 C321 C306 -161.6 . . . . ?
C319 C320 C321 C314 109.3 . . . . ?
C330 C320 C321 C314 -69.1 . . . . ?
C307 C306 C321 C320 165.3 . . . . ?
C305 C306 C321 C320 52.7 . . . . ?
Cl31 C306 C321 C320 -72.7 . . . . ?
C307 C306 C321 C322 -66.4 . . . . ?
C305 C306 C321 C322 -179.0 . . . . ?
Cl31 C306 C321 C322 55.7 . . . . ?
C307 C306 C321 C314 77.7 . . . . ?
C305 C306 C321 C314 -34.9 . . . . ?
Cl31 C306 C321 C314 -160.2 . . . . ?
C313 C314 C321 C320 157.1 . . . . ?
C315 C314 C321 C320 -88.7 . . . . ?
C313 C314 C321 C322 43.7 . . . . ?
C315 C314 C321 C322 157.9 . . . . ?
C313 C314 C321 C306 -89.6 . . . . ?
C315 C314 C321 C306 24.7 . . . . ?
C320 C321 C322 C323 119.1 . . . . ?
C306 C321 C322 C323 -11.3 . . . . ?
C314 C321 C322 C323 -137.0 . . . . ?
C320 C321 C322 C327 -64.4 . . . . ?
C306 C321 C322 C327 165.2 . . . . ?
C314 C321 C322 C327 39.6 . . . . ?
C327 C322 C323 C324 1.2 . . . . ?
C321 C322 C323 C324 177.8 . . . . ?
C322 C323 C324 C325 -2.2 . . . . ?
C323 C324 C325 C326 0.7 . . . . ?
C324 C325 C326 C327 1.8 . . . . ?
C325 C326 C327 C322 -2.8 . . . . ?
C325 C326 C327 C328 176.6 . . . . ?
C323 C322 C327 C326 1.3 . . . . ?
C321 C322 C327 C326 -175.5 . . . . ?
C323 C322 C327 C328 -178.0 . . . . ?
C321 C322 C327 C328 5.2 . . . . ?
C326 C327 C328 C329 -146.1 . . . . ?
C322 C327 C328 C329 33.2 . . . . ?
C327 C328 C329 C330 0.9 . . . . ?
C317 C316 C330 C320 2.7 . . . . ?
C317 C316 C330 C329 -175.2 . . . . ?
C319 C320 C330 C316 -3.0 . . . . ?
C321 C320 C330 C316 175.5 . . . . ?
C319 C320 C330 C329 174.8 . . . . ?
C321 C320 C330 C329 -6.7 . . . . ?
C328 C329 C330 C316 144.7 . . . . ?
C328 C329 C330 C320 -33.1 . . . . ?
C215 C201 C202 C203 0.7(4) . . . . ?
C201 C202 C203 C204 -1.0(4) . . . . ?
C202 C203 C204 C205 0.1(4) . . . . ?
C203 C204 C205 C215 1.0(4) . . . . ?
C203 C204 C205 C206 174.5(3) . . . . ?
C204 C205 C206 C207 -90.0(3) . . . . ?
C215 C205 C206 C207 84.2(2) . . . . ?
C204 C205 C206 C221 154.5(3) . . . . ?
C215 C205 C206 C221 -31.3(3) . . . . ?
C204 C205 C206 Cl21 28.6(4) . . . . ?
C215 C205 C206 Cl21 -157.19(18) . . . . ?
C205 C206 C207 C208 104.0(3) . . . . ?
C221 C206 C207 C208 -145.6(2) . . . . ?
Cl21 C206 C207 C208 -16.0(3) . . . . ?
C205 C206 C207 C212 -71.2(3) . . . . ?
C221 C206 C207 C212 39.2(3) . . . . ?
Cl21 C206 C207 C212 168.8(2) . . . . ?
C212 C207 C208 C209 -1.1(4) . . . . ?
C206 C207 C208 C209 -176.4(3) . . . . ?
C207 C208 C209 C210 2.0(4) . . . . ?
C208 C209 C210 C211 -1.1(4) . . . . ?
C209 C210 C211 C212 -0.6(4) . . . . ?
C210 C211 C212 C207 1.4(4) . . . . ?
C210 C211 C212 C213 -174.8(3) . . . . ?
C208 C207 C212 C211 -0.5(4) . . . . ?
C206 C207 C212 C211 174.9(2) . . . . ?
C208 C207 C212 C213 175.6(2) . . . . ?
C206 C207 C212 C213 -9.0(4) . . . . ?
C211 C212 C213 C214 -168.1(2) . . . . ?
C207 C212 C213 C214 15.7(3) . . . . ?
C211 C212 C213 Cl22 -43.0(3) . . . . ?
C207 C212 C213 Cl22 140.9(2) . . . . ?
C212 C213 C214 C215 59.4(3) . . . . ?
Cl22 C213 C214 C215 -67.0(3) . . . . ?
C212 C213 C214 C221 -52.8(3) . . . . ?
Cl22 C213 C214 C221 -179.25(16) . . . . ?
C202 C201 C215 C205 0.3(4) . . . . ?
C202 C201 C215 C214 -177.9(3) . . . . ?
C204 C205 C215 C201 -1.2(4) . . . . ?
C206 C205 C215 C201 -176.0(2) . . . . ?
C204 C205 C215 C214 177.3(2) . . . . ?
C206 C205 C215 C214 2.5(3) . . . . ?
C213 C214 C215 C201 89.3(3) . . . . ?
C221 C214 C215 C201 -154.6(3) . . . . ?
C213 C214 C215 C205 -89.0(3) . . . . ?
C221 C214 C215 C205 27.1(3) . . . . ?
C230 C216 C217 C218 -0.7(4) . . . . ?
C216 C217 C218 C219 -0.8(4) . . . . ?
C217 C218 C219 C220 0.5(4) . . . . ?
C218 C219 C220 C230 1.4(4) . . . . ?
C218 C219 C220 C221 -177.0(3) . . . . ?
C219 C220 C221 C222 -115.1(3) . . . . ?
C230 C220 C221 C222 66.5(3) . . . . ?
C219 C220 C221 C206 16.8(3) . . . . ?
C230 C220 C221 C206 -161.5(2) . . . . ?
C219 C220 C221 C214 125.7(3) . . . . ?
C230 C220 C221 C214 -52.7(3) . . . . ?
C205 C206 C221 C222 -66.4(3) . . . . ?
C207 C206 C221 C222 -179.0(2) . . . . ?
Cl21 C206 C221 C222 55.7(3) . . . . ?
C205 C206 C221 C220 165.3(2) . . . . ?
C207 C206 C221 C220 52.7(3) . . . . ?
Cl21 C206 C221 C220 -72.6(3) . . . . ?
C205 C206 C221 C214 44.4(2) . . . . ?
C207 C206 C221 C214 -68.2(2) . . . . ?
Cl21 C206 C221 C214 166.46(18) . . . . ?
C215 C214 C221 C222 77.0(2) . . . . ?
C213 C214 C221 C222 -163.9(2) . . . . ?
C215 C214 C221 C220 -162.0(2) . . . . ?
C213 C214 C221 C220 -42.9(3) . . . . ?
C215 C214 C221 C206 -42.5(2) . . . . ?
C213 C214 C221 C206 76.5(2) . . . . ?
C220 C221 C222 C223 119.2(3) . . . . ?
C206 C221 C222 C223 -11.2(4) . . . . ?
C214 C221 C222 C223 -115.8(3) . . . . ?
C220 C221 C222 C227 -64.4(3) . . . . ?
C206 C221 C222 C227 165.2(2) . . . . ?
C214 C221 C222 C227 60.6(3) . . . . ?
C227 C222 C223 C224 1.4(4) . . . . ?
C221 C222 C223 C224 177.8(3) . . . . ?
C222 C223 C224 C225 -2.5(5) . . . . ?
C223 C224 C225 C226 0.9(5) . . . . ?
C224 C225 C226 C227 1.8(5) . . . . ?
C225 C226 C227 C222 -2.9(5) . . . . ?
C225 C226 C227 C228 176.5(3) . . . . ?
C223 C222 C227 C226 1.2(4) . . . . ?
C221 C222 C227 C226 -175.4(3) . . . . ?
C223 C222 C227 C228 -178.1(3) . . . . ?
C221 C222 C227 C228 5.3(4) . . . . ?
C226 C227 C228 C229 -146.2(3) . . . . ?
C222 C227 C228 C229 33.2(5) . . . . ?
C227 C228 C229 C230 0.8(5) . . . . ?
C217 C216 C230 C220 2.7(4) . . . . ?
C217 C216 C230 C229 -175.2(3) . . . . ?
C219 C220 C230 C216 -2.9(4) . . . . ?
C221 C220 C230 C216 175.5(2) . . . . ?
C219 C220 C230 C229 174.7(3) . . . . ?
C221 C220 C230 C229 -6.9(4) . . . . ?
C228 C229 C230 C216 144.7(3) . . . . ?
C228 C229 C230 C220 -33.0(4) . . . . ?
