#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/44/7114412.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_7114412
loop_
_publ_author_name
'Chien, Yuh-Yih'
'Wong, Ken-Tsung'
'Chou, Pi-Tai'
'Cheng, Yi-Ming'
_publ_section_title
;
 Syntheses and spectroscopic studies of spirobifluorene-bridged bipolar
 systems; photoinduced electron transfer reactionsElectronic supplementary
 information (ESI) available: experimental details. See
 http://www.rsc.org/suppdata/cc/b2/b208269a/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2874
_journal_paper_doi               10.1039/b208269a
_journal_year                    2002
_chemical_formula_sum            'C78.5 H70 Cl5 N6 O2'
_chemical_formula_weight         1306.66
_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                 105.0516(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7737(1)
_cell_length_b                   27.0557(3)
_cell_length_c                   20.0245(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.62
_cell_volume                     7206.26(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0079(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12666
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1830P)²+14.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3404
_reflns_number_gt                8418
_reflns_number_total             12666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208269a.txt
_cod_data_source_block           ic8734
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' 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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C78.50 H70 Cl5 N6 O2'
_cod_database_code               7114412
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
O1 O 1.0162(2) -0.08075(12) 0.14905(18) 0.0343(8) Uani 1 1 d . . .
O2 O 1.0503(3) 0.31019(12) -0.07905(18) 0.0356(8) Uani 1 1 d . . .
N1 N 0.8563(3) -0.05928(15) 0.1254(2) 0.0402(11) Uani 1 1 d . . .
N2 N 0.8668(3) -0.10678(16) 0.1554(3) 0.0425(11) Uani 1 1 d . . .
N3 N 0.9099(3) 0.31662(15) -0.0459(2) 0.0402(11) Uani 1 1 d . . .
N4 N 0.9290(3) 0.36217(16) -0.0742(2) 0.0422(11) Uani 1 1 d . . .
N5 N 0.9027(3) 0.18594(16) 0.2858(2) 0.0368(10) Uani 1 1 d . . .
N6 N 0.6303(3) 0.10525(16) -0.1981(2) 0.0374(10) Uani 1 1 d . . .
C1 C 0.8641(3) 0.13006(16) 0.0392(2) 0.0270(10) Uani 1 1 d . . .
C2 C 0.9264(3) 0.08269(17) 0.0557(2) 0.0274(10) Uani 1 1 d . . .
C3 C 0.9017(3) 0.03907(17) 0.0817(2) 0.0290(10) Uani 1 1 d . . .
H3A H 0.8369 0.0345 0.0892 0.035 Uiso 1 1 calc R . .
C4 C 0.9736(3) 0.00123(17) 0.0971(2) 0.0297(10) Uani 1 1 d . . .
C5 C 1.0686(4) 0.00781(18) 0.0863(3) 0.0335(11) Uani 1 1 d . . .
H5A H 1.1171 -0.0179 0.0977 0.040 Uiso 1 1 calc R . .
C6 C 1.0927(4) 0.05212(18) 0.0589(3) 0.0331(11) Uani 1 1 d . . .
H6A H 1.1571 0.0566 0.0507 0.040 Uiso 1 1 calc R . .
C7 C 1.0221(3) 0.08938(17) 0.0438(2) 0.0290(10) Uani 1 1 d . . .
C8 C 1.0271(3) 0.13957(17) 0.0170(2) 0.0286(10) Uani 1 1 d . . .
C9 C 1.1025(4) 0.16342(18) -0.0053(3) 0.0330(11) Uani 1 1 d . . .
H9A H 1.1635 0.1469 -0.0048 0.040 Uiso 1 1 calc R . .
C10 C 1.0867(4) 0.21204(18) -0.0285(3) 0.0340(11) Uani 1 1 d . . .
H10A H 1.1371 0.2287 -0.0445 0.041 Uiso 1 1 calc R . .
C11 C 0.9982(4) 0.23638(17) -0.0283(2) 0.0310(11) Uani 1 1 d . . .
C12 C 0.9212(3) 0.21216(17) -0.0074(2) 0.0298(10) Uani 1 1 d . . .
H12A H 0.8598 0.2286 -0.0086 0.036 Uiso 1 1 calc R . .
C13 C 0.9364(3) 0.16381(17) 0.0150(2) 0.0269(10) Uani 1 1 d . . .
C14 C 0.8307(3) 0.14964(16) 0.1017(2) 0.0274(10) Uani 1 1 d . . .
C15 C 0.8901(4) 0.15987(17) 0.1664(2) 0.0298(11) Uani 1 1 d . . .
H15A H 0.9609 0.1558 0.1767 0.036 Uiso 1 1 calc R . .
C16 C 0.8442(4) 0.17660(18) 0.2177(2) 0.0318(11) Uani 1 1 d . . .
C17 C 0.7402(4) 0.18265(19) 0.2010(3) 0.0371(12) Uani 1 1 d . . .
H17A H 0.7091 0.1937 0.2355 0.045 Uiso 1 1 calc R . .
C18 C 0.6812(4) 0.17281(19) 0.1347(3) 0.0359(12) Uani 1 1 d . . .
H18A H 0.6104 0.1774 0.1238 0.043 Uiso 1 1 calc R . .
C19 C 0.7269(3) 0.15619(17) 0.0847(2) 0.0305(11) Uani 1 1 d . . .
C20 C 0.6850(3) 0.14301(17) 0.0122(3) 0.0308(11) Uani 1 1 d . . .
C21 C 0.5873(4) 0.14649(19) -0.0319(3) 0.0362(12) Uani 1 1 d . . .
H21A H 0.5332 0.1579 -0.0146 0.043 Uiso 1 1 calc R . .
C22 C 0.5712(4) 0.13321(19) -0.1002(3) 0.0362(12) Uani 1 1 d . . .
H22A H 0.5052 0.1353 -0.1299 0.043 Uiso 1 1 calc R . .
C23 C 0.6485(4) 0.11688(17) -0.1267(3) 0.0323(11) Uani 1 1 d . . .
C24 C 0.7462(3) 0.11356(16) -0.0836(2) 0.0283(10) Uani 1 1 d . . .
H24A H 0.8000 0.1027 -0.1016 0.034 Uiso 1 1 calc R . .
C25 C 0.7635(3) 0.12611(16) -0.0150(2) 0.0278(10) Uani 1 1 d . . .
C26 C 0.9448(4) -0.04555(18) 0.1231(3) 0.0330(11) Uani 1 1 d . . .
C27 C 0.9615(4) -0.11753(18) 0.1681(3) 0.0354(12) Uani 1 1 d . . .
C28 C 1.0114(4) -0.16253(18) 0.1990(3) 0.0366(12) Uani 1 1 d . . .
C29 C 0.9550(5) -0.2005(2) 0.2157(4) 0.068(2) Uani 1 1 d . . .
H29A H 0.8840 -0.1972 0.2057 0.082 Uiso 1 1 calc R . .
C30 C 1.0007(5) -0.2433(2) 0.2468(4) 0.074(2) Uani 1 1 d . . .
H30A H 0.9603 -0.2689 0.2578 0.089 Uiso 1 1 calc R . .
C31 C 1.1023(4) -0.2495(2) 0.2620(3) 0.0447(13) Uani 1 1 d . A .
C32 C 1.1582(4) -0.2120(2) 0.2435(3) 0.0492(14) Uani 1 1 d . . .
H32A H 1.2290 -0.2158 0.2524 0.059 Uiso 1 1 calc R . .
C33 C 1.1134(4) -0.1691(2) 0.2120(3) 0.0466(14) Uani 1 1 d . . .
H33A H 1.1536 -0.1440 0.1994 0.056 Uiso 1 1 calc R . .
C34 C 1.1542(4) -0.2963(2) 0.2982(3) 0.0564(16) Uani 1 1 d D . .
C35 C 1.0809(6) -0.3375(2) 0.2975(6) 0.092(3) Uani 1 1 d D A .
H35A H 1.0338 -0.3277 0.3244 0.137 Uiso 1 1 calc R . .
H35B H 1.1174 -0.3672 0.3180 0.137 Uiso 1 1 calc R . .
H35C H 1.0435 -0.3445 0.2497 0.137 Uiso 1 1 calc R . .
C36 C 1.2309(10) -0.2825(5) 0.3636(5) 0.074(5) Uani 0.599(16) 1 d PD A 1
H36A H 1.2938 -0.2731 0.3527 0.111 Uiso 0.599(16) 1 calc PR A 1
H36B H 1.2432 -0.3109 0.3951 0.111 Uiso 0.599(16) 1 calc PR A 1
H36C H 1.2059 -0.2547 0.3857 0.111 Uiso 0.599(16) 1 calc PR A 1
C37 C 1.2159(8) -0.3183(4) 0.2529(6) 0.058(4) Uani 0.599(16) 1 d PD A 1
H37A H 1.1813 -0.3129 0.2042 0.086 Uiso 0.599(16) 1 calc PR A 1
H37B H 1.2241 -0.3539 0.2619 0.086 Uiso 0.599(16) 1 calc PR A 1
H37C H 1.2821 -0.3025 0.2635 0.086 Uiso 0.599(16) 1 calc PR A 1
C36' C 1.1550(18) -0.2885(7) 0.3730(5) 0.096(9) Uani 0.401(16) 1 d PD A 2
H36D H 1.1872 -0.3168 0.4005 0.144 Uiso 0.401(16) 1 calc PR A 2
H36E H 1.0858 -0.2853 0.3768 0.144 Uiso 0.401(16) 1 calc PR A 2
H36F H 1.1925 -0.2583 0.3903 0.144 Uiso 0.401(16) 1 calc PR A 2
C37' C 1.2660(6) -0.2994(9) 0.3110(10) 0.096(9) Uani 0.401(16) 1 d PD A 2
H37D H 1.2898 -0.3307 0.3341 0.143 Uiso 0.401(16) 1 calc PR A 2
H37E H 1.2973 -0.2718 0.3405 0.143 Uiso 0.401(16) 1 calc PR A 2
H37F H 1.2839 -0.2977 0.2668 0.143 Uiso 0.401(16) 1 calc PR A 2
C38 C 0.9823(4) 0.28761(18) -0.0504(3) 0.0336(11) Uani 1 1 d . . .
C39 C 1.0105(4) 0.35676(18) -0.0931(3) 0.0352(11) Uani 1 1 d . . .
C40 C 1.0615(4) 0.39205(18) -0.1270(3) 0.0352(11) Uani 1 1 d . . .
C41 C 1.0134(4) 0.43569(18) -0.1526(3) 0.0376(12) Uani 1 1 d . . .
H41A H 0.9492 0.4429 -0.1459 0.045 Uiso 1 1 calc R . .
C42 C 1.0584(4) 0.4688(2) -0.1879(3) 0.0401(12) Uani 1 1 d . . .
H42A H 1.0242 0.4985 -0.2049 0.048 Uiso 1 1 calc R . .
C43 C 1.1517(4) 0.45979(19) -0.1994(3) 0.0382(12) Uani 1 1 d . . .
C44 C 1.2002(4) 0.4159(2) -0.1726(3) 0.0466(14) Uani 1 1 d . . .
H44A H 1.2650 0.4090 -0.1786 0.056 Uiso 1 1 calc R . .
C45 C 1.1558(4) 0.3822(2) -0.1374(3) 0.0442(13) Uani 1 1 d . . .
H45A H 1.1897 0.3523 -0.1204 0.053 Uiso 1 1 calc R . .
C46 C 1.2018(4) 0.4942(2) -0.2409(3) 0.0439(13) Uani 1 1 d . . .
C47 C 1.2106(6) 0.4659(2) -0.3061(3) 0.0615(18) Uani 1 1 d . . .
H47A H 1.2501 0.4357 -0.2923 0.092 Uiso 1 1 calc R . .
H47B H 1.2440 0.4869 -0.3332 0.092 Uiso 1 1 calc R . .
H47C H 1.1433 0.4571 -0.3341 0.092 Uiso 1 1 calc R . .
C48 C 1.1398(5) 0.5410(2) -0.2651(4) 0.0587(17) Uani 1 1 d . . .
H48A H 1.1331 0.5599 -0.2247 0.088 Uiso 1 1 calc R . .
H48B H 1.0729 0.5317 -0.2933 0.088 Uiso 1 1 calc R . .
H48C H 1.1737 0.5613 -0.2927 0.088 Uiso 1 1 calc R . .
C49 C 1.3060(5) 0.5097(2) -0.1976(4) 0.0588(17) Uani 1 1 d . . .
H49A H 1.3467 0.4801 -0.1819 0.088 Uiso 1 1 calc R . .
H49B H 1.2992 0.5287 -0.1575 0.088 Uiso 1 1 calc R . .
H49C H 1.3389 0.5300 -0.2258 0.088 Uiso 1 1 calc R . .
C50 C 0.8745(4) 0.22413(19) 0.3263(3) 0.0377(12) Uani 1 1 d . . .
C51 C 0.8459(4) 0.2701(2) 0.2979(3) 0.0438(13) Uani 1 1 d . . .
H51A H 0.8449 0.2765 0.2511 0.053 Uiso 1 1 calc R . .
C52 C 0.8187(4) 0.3068(2) 0.3376(4) 0.0531(16) Uani 1 1 d . . .
H52A H 0.7979 0.3382 0.3177 0.064 Uiso 1 1 calc R . .
C53 C 0.8217(5) 0.2982(3) 0.4055(4) 0.062(2) Uani 1 1 d . . .
H53A H 0.8035 0.3236 0.4326 0.075 Uiso 1 1 calc R . .
C54 C 0.8510(5) 0.2528(3) 0.4342(4) 0.066(2) Uani 1 1 d . . .
H54A H 0.8537 0.2471 0.4815 0.079 Uiso 1 1 calc R . .
C55 C 0.8768(4) 0.2152(2) 0.3947(3) 0.0496(15) Uani 1 1 d . . .
H55A H 0.8959 0.1836 0.4145 0.060 Uiso 1 1 calc R . .
C56 C 0.9892(4) 0.1570(2) 0.3153(3) 0.0388(12) Uani 1 1 d . . .
C57 C 1.0743(4) 0.1784(3) 0.3565(3) 0.0493(15) Uani 1 1 d . . .
H57A H 1.0759 0.2129 0.3654 0.059 Uiso 1 1 calc R . .
C58 C 1.1587(5) 0.1491(3) 0.3851(3) 0.0640(19) Uani 1 1 d . . .
H58A H 1.2181 0.1640 0.4129 0.077 Uiso 1 1 calc R . .
C59 C 1.1564(6) 0.0992(3) 0.3735(4) 0.075(2) Uani 1 1 d . . .
H59A H 1.2136 0.0795 0.3936 0.090 Uiso 1 1 calc R . .
C60 C 1.0720(5) 0.0779(3) 0.3333(4) 0.0653(19) Uani 1 1 d . . .
H60A H 1.0709 0.0432 0.3251 0.078 Uiso 1 1 calc R . .
C61 C 0.9874(4) 0.1060(2) 0.3038(3) 0.0468(14) Uani 1 1 d . . .
H61A H 0.9287 0.0907 0.2760 0.056 Uiso 1 1 calc R . .
C62 C 0.5833(4) 0.1403(2) -0.2489(3) 0.0369(12) Uani 1 1 d . . .
C63 C 0.5293(4) 0.1250(2) -0.3149(3) 0.0474(14) Uani 1 1 d . . .
H63A H 0.5225 0.0908 -0.3258 0.057 Uiso 1 1 calc R . .
C64 C 0.4859(5) 0.1598(3) -0.3642(3) 0.0618(18) Uani 1 1 d . . .
H64A H 0.4517 0.1493 -0.4095 0.074 Uiso 1 1 calc R . .
C65 C 0.4916(5) 0.2103(3) -0.3485(3) 0.0596(17) Uani 1 1 d . . .
H65A H 0.4610 0.2340 -0.3824 0.072 Uiso 1 1 calc R . .
C66 C 0.5421(5) 0.2247(2) -0.2833(3) 0.0519(15) Uani 1 1 d . . .
H66A H 0.5449 0.2588 -0.2720 0.062 Uiso 1 1 calc R . .
C67 C 0.5894(4) 0.1908(2) -0.2332(3) 0.0419(13) Uani 1 1 d . . .
H67A H 0.6255 0.2019 -0.1887 0.050 Uiso 1 1 calc R . .
C68 C 0.6682(4) 0.05983(18) -0.2169(3) 0.0363(12) Uani 1 1 d . . .
C69 C 0.7153(4) 0.0569(2) -0.2702(3) 0.0451(13) Uani 1 1 d . . .
H69A H 0.7233 0.0858 -0.2953 0.054 Uiso 1 1 calc R . .
C70 C 0.7508(5) 0.0117(2) -0.2866(3) 0.0549(16) Uani 1 1 d . . .
H70A H 0.7818 0.0097 -0.3237 0.066 Uiso 1 1 calc R . .
C71 C 0.7416(5) -0.0305(2) -0.2495(3) 0.0528(15) Uani 1 1 d . . .
H71A H 0.7661 -0.0613 -0.2610 0.063 Uiso 1 1 calc R . .
C72 C 0.6968(4) -0.0273(2) -0.1964(3) 0.0456(14) Uani 1 1 d . . .
H72A H 0.6912 -0.0561 -0.1704 0.055 Uiso 1 1 calc R . .
C73 C 0.6595(4) 0.01704(19) -0.1796(3) 0.0388(12) Uani 1 1 d . . .
H73A H 0.6278 0.0185 -0.1428 0.047 Uiso 1 1 calc R . .
C74 C 0.3756(5) 0.0500(2) -0.0296(3) 0.0522(15) Uani 1 1 d . . .
H74A H 0.4366 0.0542 -0.0465 0.063 Uiso 1 1 calc R . .
H74B H 0.3164 0.0582 -0.0681 0.063 Uiso 1 1 calc R . .
Cl1 Cl 0.36699(12) -0.01232(6) -0.00439(8) 0.0587(5) Uani 1 1 d . . .
Cl2 Cl 0.38114(15) 0.09061(7) 0.04007(10) 0.0688(5) Uani 1 1 d . . .
C75 C 1.2856(9) 0.6963(5) -0.0822(6) 0.123(4) Uani 1 1 d . . .
H75A H 1.2437 0.7243 -0.1051 0.147 Uiso 1 1 calc R . .
H75B H 1.2496 0.6801 -0.0513 0.147 Uiso 1 1 calc R . .
Cl3 Cl 1.3977(3) 0.71882(12) -0.03322(17) 0.1430(13) Uani 1 1 d . . .
Cl4 Cl 1.2984(3) 0.65420(14) -0.1451(2) 0.1510(13) Uani 1 1 d . . .
C76 C 1.594(2) 0.6357(9) -0.1069(11) 0.129(8) Uani 0.50 1 d P . .
H76A H 1.5582 0.6381 -0.0700 0.155 Uiso 0.50 1 calc PR . .
H76B H 1.5720 0.6638 -0.1388 0.155 Uiso 0.50 1 calc PR . .
Cl5 Cl 1.5580(6) 0.5810(2) -0.1524(4) 0.136(2) Uani 0.50 1 d P . .
Cl6 Cl 1.7236(10) 0.6410(4) -0.0690(5) 0.231(6) Uani 0.50 1 d P . .
C77 C 1.1905(6) 0.5581(2) -0.0481(3) 0.070(2) Uani 1 1 d D . .
H77A H 1.2629 0.5517 -0.0383 0.106 Uiso 1 1 calc R . .
H77B H 1.1793 0.5912 -0.0317 0.106 Uiso 1 1 calc R . .
H77C H 1.1604 0.5560 -0.0980 0.106 Uiso 1 1 calc R . .
C78 C 1.1374(8) 0.5160(4) -0.0075(6) 0.124(4) Uiso 1 1 d D . .
H78A H 1.1505 0.4828 -0.0241 0.149 Uiso 1 1 calc R . .
H78B H 1.1710 0.5175 0.0425 0.149 Uiso 1 1 calc R . .
C79 C 1.0200(8) 0.5216(4) -0.0172(7) 0.128(4) Uiso 1 1 d D . .
H79A H 1.0060 0.5531 0.0035 0.154 Uiso 1 1 calc R . .
H79B H 0.9853 0.5223 -0.0672 0.154 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C27 O1 C26 102.6(4) .
C38 O2 C39 102.5(4) .
C26 N1 N2 106.6(4) .
C27 N2 N1 106.0(4) .
C38 N3 N4 106.1(4) .
C39 N4 N3 106.7(4) .
C16 N5 C56 120.5(4) .
C16 N5 C50 120.4(4) .
C56 N5 C50 119.1(4) .
C62 N6 C23 120.1(4) .
C62 N6 C68 121.2(4) .
C23 N6 C68 118.4(4) .
C13 C1 C25 111.4(4) .
C13 C1 C2 101.2(4) .
C25 C1 C2 116.7(4) .
C13 C1 C14 114.4(4) .
C25 C1 C14 101.3(3) .
C2 C1 C14 112.5(4) .
C3 C2 C7 120.7(4) .
C3 C2 C1 128.6(4) .
C7 C2 C1 110.6(4) .
C2 C3 C4 118.8(4) .
C5 C4 C3 120.8(4) .
C5 C4 C26 121.2(4) .
C3 C4 C26 118.0(4) .
C4 C5 C6 120.0(4) .
C7 C6 C5 119.2(4) .
C6 C7 C2 120.4(4) .
C6 C7 C8 131.2(4) .
C2 C7 C8 108.4(4) .
C9 C8 C13 120.4(4) .
C9 C8 C7 131.0(4) .
C13 C8 C7 108.5(4) .
C8 C9 C10 118.7(4) .
C11 C10 C9 120.6(4) .
C10 C11 C12 120.9(4) .
C10 C11 C38 121.0(4) .
C12 C11 C38 118.1(4) .
C13 C12 C11 118.5(4) .
C12 C13 C8 120.8(4) .
C12 C13 C1 128.0(4) .
C8 C13 C1 111.2(4) .
C15 C14 C19 121.9(4) .
C15 C14 C1 127.6(4) .
C19 C14 C1 110.5(4) .
C14 C15 C16 118.9(4) .
C17 C16 C15 119.3(4) .
C17 C16 N5 120.2(4) .
C15 C16 N5 120.5(4) .
C18 C17 C16 121.1(5) .
C17 C18 C19 119.2(5) .
C18 C19 C14 119.6(4) .
C18 C19 C20 131.2(4) .
C14 C19 C20 109.2(4) .
C21 C20 C25 119.0(5) .
C21 C20 C19 132.4(4) .
C25 C20 C19 108.5(4) .
C22 C21 C20 119.1(5) .
C21 C22 C23 121.7(5) .
C22 C23 C24 119.8(5) .
C22 C23 N6 120.4(4) .
C24 C23 N6 119.8(4) .
C25 C24 C23 119.4(4) .
C24 C25 C20 121.0(4) .
C24 C25 C1 128.2(4) .
C20 C25 C1 110.5(4) .
N1 C26 O1 112.3(4) .
N1 C26 C4 127.6(4) .
O1 C26 C4 120.1(4) .
N2 C27 O1 112.5(4) .
N2 C27 C28 127.7(4) .
O1 C27 C28 119.7(4) .
C33 C28 C29 118.1(5) .
C33 C28 C27 122.4(5) .
C29 C28 C27 119.5(5) .
C28 C29 C30 120.8(6) .
C31 C30 C29 121.6(6) .
C30 C31 C32 117.5(5) .
C30 C31 C34 122.1(5) .
C32 C31 C34 120.4(5) .
C31 C32 C33 121.5(5) .
C28 C33 C32 120.5(5) .
C37' C34 C36 53.4(10) .
C37' C34 C35 128.3(10) .
C36 C34 C35 120.8(8) .
C37' C34 C36' 95.6(11) .
C36 C34 C36' 43.8(9) .
C35 C34 C36' 86.8(10) .
C37' C34 C37 50.9(9) .
C36 C34 C37 104.0(9) .
C35 C34 C37 100.5(7) .
C36' C34 C37 141.9(9) .
C37' C34 C31 117.3(9) .
C36 C34 C31 110.1(6) .
C35 C34 C31 112.1(5) .
C36' C34 C31 103.6(8) .
C37 C34 C31 107.8(6) .
N3 C38 O2 112.6(4) .
N3 C38 C11 128.1(4) .
O2 C38 C11 119.3(4) .
N4 C39 O2 112.2(4) .
N4 C39 C40 129.0(5) .
O2 C39 C40 118.8(4) .
C41 C40 C45 118.9(5) .
C41 C40 C39 119.4(5) .
C45 C40 C39 121.7(4) .
C42 C41 C40 120.4(5) .
C41 C42 C43 122.0(5) .
C42 C43 C44 117.2(5) .
C42 C43 C46 123.6(5) .
C44 C43 C46 119.2(5) .
C45 C44 C43 121.6(5) .
C44 C45 C40 120.0(5) .
C43 C46 C49 110.4(5) .
C43 C46 C48 112.4(5) .
C49 C46 C48 108.4(5) .
C43 C46 C47 107.8(4) .
C49 C46 C47 110.3(5) .
C48 C46 C47 107.6(5) .
C51 C50 C55 119.8(5) .
C51 C50 N5 120.5(5) .
C55 C50 N5 119.7(5) .
C50 C51 C52 120.1(6) .
C53 C52 C51 120.2(6) .
C52 C53 C54 120.1(6) .
C53 C54 C55 120.4(7) .
C50 C55 C54 119.4(6) .
C57 C56 C61 119.4(5) .
C57 C56 N5 120.6(5) .
C61 C56 N5 120.0(5) .
C56 C57 C58 119.7(6) .
C59 C58 C57 120.5(6) .
C60 C59 C58 119.9(6) .
C59 C60 C61 120.8(7) .
C60 C61 C56 119.7(6) .
C63 C62 C67 119.1(5) .
C63 C62 N6 120.7(5) .
C67 C62 N6 120.2(5) .
C64 C63 C62 119.8(6) .
C63 C64 C65 121.1(6) .
C66 C65 C64 118.6(6) .
C65 C66 C67 121.9(6) .
C66 C67 C62 119.5(5) .
C69 C68 C73 119.1(5) .
C69 C68 N6 121.9(5) .
C73 C68 N6 119.0(5) .
C68 C69 C70 119.7(5) .
C71 C70 C69 120.8(6) .
C72 C71 C70 119.3(6) .
C71 C72 C73 121.1(5) .
C72 C73 C68 120.0(5) .
Cl2 C74 Cl1 111.0(3) .
Cl3 C75 Cl4 113.6(7) .
Cl5 C76 Cl6 114.5(17) .
C79 C78 C77 115.8(8) .
C79 C79 C78 110.3(11) 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C27 1.362(6) .
O1 C26 1.371(6) .
O2 C38 1.363(6) .
O2 C39 1.373(6) .
N1 C26 1.287(6) .
N1 N2 1.410(6) .
N2 C27 1.295(7) .
N3 C38 1.290(7) .
N3 N4 1.409(6) .
N4 C39 1.283(7) .
N5 C16 1.414(6) .
N5 C56 1.421(7) .
N5 C50 1.429(6) .
N6 C62 1.417(6) .
N6 C23 1.422(6) .
N6 C68 1.423(7) .
C1 C13 1.521(6) .
C1 C25 1.525(6) .
C1 C2 1.530(6) .
C1 C14 1.535(6) .
C2 C3 1.368(6) .
C2 C7 1.411(6) .
C3 C4 1.402(7) .
C4 C5 1.392(7) .
C4 C26 1.462(7) .
C5 C6 1.394(7) .
C6 C7 1.379(7) .
C7 C8 1.468(7) .
C8 C9 1.391(7) .
C8 C13 1.402(6) .
C9 C10 1.393(7) .
C10 C11 1.387(7) .
C11 C12 1.400(7) .
C11 C38 1.454(7) .
C12 C13 1.381(6) .
C14 C15 1.369(7) .
C14 C19 1.392(7) .
C15 C16 1.413(7) .
C16 C17 1.393(7) .
C17 C18 1.391(7) .
C18 C19 1.390(7) .
C19 C20 1.460(7) .
C20 C21 1.407(7) .
C20 C25 1.408(6) .
C21 C22 1.376(7) .
C22 C23 1.380(7) .
C23 C24 1.400(7) .
C24 C25 1.374(7) .
C27 C28 1.454(7) .
C28 C33 1.372(8) .
C28 C29 1.379(8) .
C29 C30 1.387(9) .
C30 C31 1.362(8) .
C31 C32 1.381(8) .
C31 C34 1.539(8) .
C32 C33 1.389(8) .
C34 C37' 1.495(5) .
C34 C36 1.499(5) .
C34 C35 1.503(5) .
C34 C36' 1.509(5) .
C34 C37 1.517(5) .
C39 C40 1.454(7) .
C40 C41 1.385(7) .
C40 C45 1.394(7) .
C41 C42 1.382(7) .
C42 C43 1.385(7) .
C43 C44 1.399(8) .
C43 C46 1.527(7) .
C44 C45 1.388(7) .
C46 C49 1.531(9) .
C46 C48 1.535(8) .
C46 C47 1.543(8) .
C50 C51 1.382(8) .
C50 C55 1.382(8) .
C51 C52 1.384(8) .
C52 C53 1.369(10) .
C53 C54 1.370(11) .
C54 C55 1.392(9) .
C56 C57 1.374(8) .
C56 C61 1.396(8) .
C57 C58 1.400(9) .
C58 C59 1.371(11) .
C59 C60 1.358(11) .
C60 C61 1.389(8) .
C62 C63 1.400(8) .
C62 C67 1.402(8) .
C63 C64 1.384(8) .
C64 C65 1.399(10) .
C65 C66 1.366(9) .
C66 C67 1.390(8) .
C68 C69 1.387(8) .
C68 C73 1.400(7) .
C69 C70 1.390(8) .
C70 C71 1.386(9) .
C71 C72 1.365(9) .
C72 C73 1.381(8) .
C74 Cl2 1.762(6) .
C74 Cl1 1.773(6) .
C75 Cl3 1.713(11) .
C75 Cl4 1.741(13) .
C76 Cl5 1.74(2) .
C76 Cl6 1.76(3) .
C77 C78 1.673(8) .
C78 C79 1.585(9) .
C79 C79 1.53(2) 3_765
