#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118268.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_4118268
loop_
_publ_author_name
'Ming Li'
'A. Dieter Schlüter'
'Junji Sakamoto'
_publ_contact_author_email       schweizer@org.chem.ethz.ch
_publ_contact_author_name        'B. Schweizer'
_publ_section_title
;
 Solid-State Photopolymerization of a Shape-Persistent Macrocycle with Two
 1,8-Diazaanthracene Units in a Single Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11721
_journal_page_last               11725
_journal_paper_doi               10.1021/ja3038905
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C96 H64 Cl12 N6 O2 '
_chemical_formula_sum            'C96 H64 Cl12 N6 O2'
_chemical_formula_weight         1759.044
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 131.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5095(8)
_cell_length_b                   29.458(2)
_cell_length_c                   16.5367(8)
_cell_measurement_reflns_used    25071
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     8200.4(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.02766
_diffrn_orient_matrix_UB_12      -0.05070
_diffrn_orient_matrix_UB_13      -0.01390
_diffrn_orient_matrix_UB_21      -0.00349
_diffrn_orient_matrix_UB_22      0.01069
_diffrn_orient_matrix_UB_23      -0.03203
_diffrn_orient_matrix_UB_31      0.02815
_diffrn_orient_matrix_UB_32      -0.07093
_diffrn_orient_matrix_UB_33      -0.02674
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.251
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13777
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .036
_exptl_crystal_size_min          .021
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.2157
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+ (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                3303
_reflns_number_total             6963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3038905_si_004.cif
_cod_data_source_block           global
_cod_original_cell_volume        8200.4(6)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C96 H64 Cl12 N6 O2 '
_cod_database_code               4118268
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X+ 1/2,-Y+ 1/2,-Z'
'+X+ 1/2,+Y+ 1/2,+Z'
'-X,+Y,-Z+ 1/2'
'+X,-Y,+Z+ 1/2'
'+X+ 1/2,-Y+ 1/2,+Z+ 1/2'
'-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
Cl48 Cl 0.02022(13) 0.09896(7) 0.1401(2) 0.0647(7) Uani 1 1 d . . .
Cl49 Cl 0.09821(13) 0.04795(7) 0.3433(3) 0.0859(11) Uani 1 1 d . . .
Cl52 Cl 0.2116(2) 0.18101(10) -0.0296(3) 0.0955(10) Uani 1 1 d . . .
Cl53 Cl 0.32973(17) 0.23129(11) 0.1676(3) 0.0826(9) Uani 1 1 d . . .
Cl57 Cl 0.0669(3) 0.08146(15) 0.9198(4) 0.1405(18) Uani 1 1 d . . .
Cl58 Cl 0.1147(3) 0.07923(14) 0.7982(4) 0.1342(16) Uani 1 1 d . . .
O46 O 0.5113(3) -0.30125(14) 0.6036(4) 0.0391(12) Uani 1 1 d . . .
N11 N 0.4550(3) -0.01621(17) 0.5596(5) 0.0280(12) Uani 1 1 d . . .
N28 N 0.2287(4) 0.28564(17) 0.2703(5) 0.0340(14) Uani 1 1 d . . .
N36 N 0.3912(3) 0.29990(18) 0.6539(5) 0.0317(13) Uani 1 1 d . . .
C1 C 0.3201(4) 0.0294(2) 0.3801(6) 0.0344(16) Uani 1 1 d . A .
C2 C 0.2512(4) 0.0517(2) 0.2913(6) 0.0332(16) Uani 1 1 d . . .
C3 C 0.1897(5) 0.0270(2) 0.2034(7) 0.047(2) Uani 1 1 d . . .
C4 C 0.1964(5) -0.0198(3) 0.2043(8) 0.063(3) Uani 1 1 d . . .
C05 C 0.2652(7) -0.0951(4) 0.3140(13) 0.034(5) Uiso 0.51(2) 1 d PD A 1
C06 C 0.3468(7) -0.1152(4) 0.3703(10) 0.026(4) Uiso 0.51(2) 1 d PD A 1
C5 C 0.2762(8) -0.0905(4) 0.2756(11) 0.035(5) Uiso 0.49(2) 1 d PD A 2
C6 C 0.3262(8) -0.1149(4) 0.3837(10) 0.029(4) Uiso 0.49(2) 1 d PD A 2
C7 C 0.4045(4) -0.08895(19) 0.4740(6) 0.0345(16) Uani 1 1 d D . .
C8 C 0.3985(4) -0.0419(2) 0.4743(5) 0.0268(14) Uani 1 1 d . A .
C9 C 0.3259(4) -0.0177(2) 0.3801(6) 0.0310(15) Uani 1 1 d . . .
C10 C 0.2646(4) -0.0428(2) 0.2923(7) 0.045(2) Uani 1 1 d D A .
C12 C 0.5350(4) -0.0833(2) 0.6532(6) 0.0278(14) Uani 1 1 d . . .
C13 C 0.4733(4) -0.1097(2) 0.5632(6) 0.0306(15) Uani 1 1 d . A .
C14 C 0.5208(4) -0.03632(19) 0.6461(6) 0.0270(14) Uani 1 1 d . A .
C15 C 0.6126(4) -0.1025(2) 0.7484(7) 0.0446(19) Uani 1 1 d . A .
C16 C 0.6473(5) -0.0773(2) 0.8514(7) 0.0435(19) Uani 1 1 d . . .
C17 C 0.6976(4) 0.0022(2) 0.9291(6) 0.0392(17) Uani 1 1 d . . .
C18 C 0.6870(4) 0.0482(2) 0.9202(6) 0.0335(16) Uani 1 1 d . A .
C19 C 0.6222(4) 0.0675(2) 0.8209(6) 0.0331(16) Uani 1 1 d . . .
C20 C 0.5697(4) 0.0400(2) 0.7315(6) 0.0295(15) Uani 1 1 d . A .
C21 C 0.5801(4) -0.0071(2) 0.7415(6) 0.0281(15) Uani 1 1 d . . .
C22 C 0.6431(4) -0.0263(2) 0.8403(6) 0.0337(16) Uani 1 1 d . A .
C23 C 0.2448(4) 0.1001(2) 0.2910(6) 0.0337(16) Uani 1 1 d . . .
C24 C 0.2397(4) 0.1411(2) 0.2899(6) 0.0350(16) Uani 1 1 d . . .
C25 C 0.2342(4) 0.1895(2) 0.2839(6) 0.0332(16) Uani 1 1 d . . .
C26 C 0.1889(4) 0.2117(2) 0.1866(6) 0.0367(17) Uani 1 1 d . . .
C27 C 0.1905(5) 0.2599(2) 0.1870(7) 0.0400(18) Uani 1 1 d . . .
C29 C 0.3117(3) 0.29303(19) 0.4633(6) 0.0257(14) Uani 1 1 d . . .
C30 C 0.3539(4) 0.2721(2) 0.5648(6) 0.0293(15) Uani 1 1 d . . .
C31 C 0.3563(3) 0.2233(2) 0.5742(6) 0.0278(15) Uani 1 1 d . . .
C32 C 0.3190(4) 0.1967(2) 0.4830(6) 0.0277(15) Uani 1 1 d . . .
C33 C 0.2762(4) 0.2163(2) 0.3810(6) 0.0299(15) Uani 1 1 d . . .
C34 C 0.2725(4) 0.2653(2) 0.3709(6) 0.0306(15) Uani 1 1 d . . .
C35 C 0.3070(4) 0.3435(2) 0.4545(7) 0.0380(17) Uani 1 1 d . . .
C37 C 0.4275(4) 0.2801(2) 0.7466(7) 0.0396(18) Uani 1 1 d . . .
C38 C 0.4319(4) 0.2332(2) 0.7654(6) 0.0329(16) Uani 1 1 d . . .
C39 C 0.3970(4) 0.2044(2) 0.6789(6) 0.0337(16) Uani 1 1 d . . .
C40 C 0.4837(4) -0.16063(19) 0.5696(5) 0.0272(14) Uani 1 1 d . . .
C41 C 0.4514(5) -0.1870(2) 0.6014(7) 0.0419(19) Uani 1 1 d . A .
C42 C 0.4618(4) -0.2338(2) 0.6131(6) 0.0358(17) Uani 1 1 d . . .
C43 C 0.5050(4) -0.25510(19) 0.5919(6) 0.0301(15) Uani 1 1 d . A .
C44 C 0.5382(4) -0.22958(19) 0.5599(6) 0.0292(15) Uani 1 1 d . . .
C45 C 0.5270(4) -0.1820(2) 0.5491(6) 0.0305(15) Uani 1 1 d . A .
C47 C 0.5606(6) -0.3239(3) 0.5893(9) 0.055(2) Uani 1 1 d . . .
C50 C 0.0382(5) 0.0957(3) 0.2665(10) 0.084(4) Uani 1 1 d . . .
C51 C 0.2488(9) 0.2308(5) 0.0312(15) 0.107(5) Uani 1 1 d . . .
C54 C 0.6104(4) 0.1160(2) 0.8143(6) 0.0332(16) Uani 1 1 d . . .
C55 C 0.3968(4) 0.1562(2) 0.6892(6) 0.0341(16) Uani 1 1 d . . .
C56 C 0.0402(14) 0.0949(9) 0.795(2) 0.082(6) Uiso 0.50 1 d P . 1
C57 C 0.0252(11) 0.0643(8) 0.7891(17) 0.070(5) Uiso 0.50 1 d P . 2
H1 H 0.3643 0.0470 0.4424 0.030(17) Uiso 1 1 calc R . .
H3 H 0.1416 0.0423 0.1407 0.034(18) Uiso 1 1 calc R . .
H4 H 0.1522 -0.0374 0.1417 0.07(3) Uiso 1 1 calc R . .
H05A H 0.2508 -0.0997 0.3640 0.041 Uiso 0.51(2) 1 calc PR A 1
H05B H 0.2209 -0.1124 0.2382 0.041 Uiso 0.51(2) 1 calc PR A 1
H06A H 0.3481 -0.1508 0.3869 0.031 Uiso 0.51(2) 1 calc PR A 1
H06B H 0.3614 -0.1116 0.3202 0.031 Uiso 0.51(2) 1 calc PR A 1
H5A H 0.3060 -0.0911 0.2447 0.042 Uiso 0.49(2) 1 calc PR A 2
H5B H 0.2195 -0.1072 0.2179 0.042 Uiso 0.49(2) 1 calc PR A 2
H6A H 0.3406 -0.1484 0.3749 0.035 Uiso 0.49(2) 1 calc PR A 2
H6B H 0.2920 -0.1186 0.4076 0.035 Uiso 0.49(2) 1 calc PR A 2
H15A H 0.6536 -0.1007 0.7354 0.06(2) Uiso 1 1 calc R . .
H15B H 0.6050 -0.1378 0.7573 0.038(19) Uiso 1 1 calc R . .
H16A H 0.6159 -0.0875 0.8770 0.05(2) Uiso 1 1 calc R A .
H16B H 0.7086 -0.0871 0.9140 0.038(19) Uiso 1 1 calc R . .
H17 H 0.7437 -0.0110 0.9982 0.06(3) Uiso 1 1 calc R A .
H18 H 0.7246 0.0677 0.9832 0.04(2) Uiso 1 1 calc R . .
H20 H 0.5253 0.0534 0.6614 0.04(2) Uiso 1 1 calc R . .
H26 H 0.1562 0.1947 0.1184 0.05(2) Uiso 1 1 calc R . .
H27 H 0.1593 0.2750 0.1165 0.06(3) Uiso 1 1 calc R . .
H32 H 0.3227 0.1636 0.4902 0.021(15) Uiso 1 1 calc R . .
H35A H 0.2929 0.3570 0.5008 0.06(3) Uiso 1 1 calc R . .
H35B H 0.2612 0.3532 0.3708 0.040(19) Uiso 1 1 calc R . .
H35C H 0.3634 0.3569 0.4856 0.05(2) Uiso 1 1 calc R . .
H37 H 0.4545 0.3000 0.8098 0.07(3) Uiso 1 1 calc R . .
H38 H 0.4590 0.2215 0.8380 0.07(3) Uiso 1 1 calc R . .
H41 H 0.4203 -0.1723 0.6161 0.024(16) Uiso 1 1 calc R . .
H42 H 0.4387 -0.2516 0.6363 0.035(19) Uiso 1 1 calc R A .
H44 H 0.5691 -0.2444 0.5451 0.027(17) Uiso 1 1 calc R A .
H45 H 0.5504 -0.1639 0.5266 0.06(2) Uiso 1 1 calc R . .
H47A H 0.5375 -0.3175 0.5086 0.025(16) Uiso 1 1 calc R . .
H47B H 0.5605 -0.3599 0.6010 0.05(2) Uiso 1 1 calc R . .
H47C H 0.6205 -0.3110 0.6477 0.10(4) Uiso 1 1 calc R . .
H50 H 0.0693 0.1260 0.3134 0.101 Uiso 1 1 calc R . .
H51 H 0.2028 0.2431 0.0295 0.128 Uiso 1 1 calc R . .
H56 H 0.0505 0.1310 0.8057 0.099 Uiso 0.50 1 calc PR . 1
H57 H 0.0342 0.0281 0.8023 0.084 Uiso 0.50 1 calc PR . 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'
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_
_diffrn_radiation_wavelength
0.71073
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
C57 Cl57 C56 31.0(9) .
C56 Cl58 C57 28.6(9) .
C43 O46 C47 117.1(6) .
C14 N11 C8 118.7(5) .
C27 N28 C34 118.1(6) .
C37 N36 C30 116.9(6) .
C9 C1 C2 120.3(6) .
C3 C2 C1 119.7(6) .
C3 C2 C23 119.7(6) .
C1 C2 C23 120.6(6) .
C2 C3 C4 119.3(7) .
C3 C4 C10 121.9(7) .
C06 C05 C10 110.1(10) .
C7 C06 C05 106.0(10) .
C10 C5 C6 108.2(11) .
C5 C6 C7 112.3(10) .
C13 C7 C8 118.6(6) .
C13 C7 C06 119.8(7) .
C8 C7 C06 120.1(7) .
C13 C7 C6 123.9(6) .
C8 C7 C6 116.1(7) .
C06 C7 C6 23.8(6) .
N11 C8 C7 122.6(6) .
N11 C8 C9 116.5(5) .
C7 C8 C9 120.9(5) .
C10 C9 C1 120.4(6) .
C10 C9 C8 118.7(5) .
C1 C9 C8 120.9(6) .
C9 C10 C4 118.3(6) .
C9 C10 C5 121.7(8) .
C4 C10 C5 118.0(8) .
C9 C10 C05 115.7(8) .
C4 C10 C05 123.1(8) .
C5 C10 C05 31.3(6) .
C14 C12 C13 116.3(6) .
C14 C12 C15 120.3(6) .
C13 C12 C15 123.3(6) .
C7 C13 C12 120.0(5) .
C7 C13 C40 121.7(6) .
C12 C13 C40 118.3(6) .
N11 C14 C12 123.7(6) .
N11 C14 C21 117.1(5) .
C12 C14 C21 119.1(6) .
C12 C15 C16 111.8(6) .
C22 C16 C15 114.0(7) .
C18 C17 C22 120.7(7) .
C17 C18 C19 120.0(6) .
C20 C19 C18 120.0(6) .
C20 C19 C54 120.9(6) .
C18 C19 C54 119.0(6) .
C19 C20 C21 119.8(6) .
C22 C21 C20 120.2(6) .
C22 C21 C14 120.7(5) .
C20 C21 C14 119.0(6) .
C21 C22 C17 119.3(6) .
C21 C22 C16 118.7(6) .
C17 C22 C16 121.8(7) .
C24 C23 C2 179.0(8) .
C23 C24 C25 176.6(8) .
C26 C25 C24 121.3(7) .
C26 C25 C33 118.3(6) .
C24 C25 C33 120.4(6) .
C25 C26 C27 118.3(7) .
N28 C27 C26 126.4(7) .
C30 C29 C34 118.6(5) .
C30 C29 C35 120.1(6) .
C34 C29 C35 121.3(6) .
N36 C30 C29 117.5(5) .
N36 C30 C31 121.6(6) .
C29 C30 C31 120.8(6) .
C32 C31 C39 122.4(5) .
C32 C31 C30 119.7(6) .
C39 C31 C30 117.9(6) .
C31 C32 C33 121.0(5) .
C32 C33 C25 122.4(5) .
C32 C33 C34 119.4(6) .
C25 C33 C34 118.2(6) .
N28 C34 C29 119.0(5) .
N28 C34 C33 120.6(6) .
C29 C34 C33 120.4(6) .
N36 C37 C38 126.7(7) .
C39 C38 C37 118.0(7) .
C38 C39 C55 122.3(7) .
C38 C39 C31 118.8(6) .
C55 C39 C31 118.8(7) .
C45 C40 C41 118.2(6) .
C45 C40 C13 122.6(6) .
C41 C40 C13 119.2(6) .
C40 C41 C42 121.8(7) .
C43 C42 C41 119.8(7) .
O46 C43 C42 116.1(6) .
O46 C43 C44 124.1(6) .
C42 C43 C44 119.8(6) .
C43 C44 C45 119.3(6) .
C40 C45 C44 121.1(6) .
C50 C50 Cl49 115.4(8) 2
C50 C50 Cl48 105.4(12) 2
Cl49 C50 Cl48 110.0(6) .
C51 C51 Cl52 117.9(18) 7
C51 C51 Cl53 113.0(14) 7
Cl52 C51 Cl53 118.2(9) .
C55 C54 C19 177.9(7) 2_656
C54 C55 C39 172.7(8) 2_656
C56 C56 Cl58 126(3) 2_556
C56 C56 Cl57 116(2) 2_556
Cl58 C56 Cl57 109.7(14) .
C57 C57 Cl57 144(3) 2_556
C57 C57 Cl58 109(3) 2_556
Cl57 C57 Cl58 99.0(10) .
C9 C1 H1 119.8 .
C2 C1 H1 119.8 .
C2 C3 H3 120.3 .
C4 C3 H3 120.3 .
C3 C4 H4 119.0 .
C10 C4 H4 119.0 .
C06 C05 H05A 109.6 .
C10 C05 H05A 109.6 .
C06 C05 H05B 109.6 .
C10 C05 H05B 109.6 .
H05A C05 H05B 108.2 .
C7 C06 H06A 110.5 .
C05 C06 H06A 110.5 .
C7 C06 H06B 110.5 .
C05 C06 H06B 110.5 .
H06A C06 H06B 108.7 .
C10 C5 H5A 110.1 .
C6 C5 H5A 110.1 .
C10 C5 H5B 110.1 .
C6 C5 H5B 110.1 .
H5A C5 H5B 108.4 .
C5 C6 H6A 109.1 .
C7 C6 H6A 109.1 .
C5 C6 H6B 109.1 .
C7 C6 H6B 109.1 .
H6A C6 H6B 107.9 .
C12 C15 H15A 109.3 .
C16 C15 H15A 109.3 .
C12 C15 H15B 109.3 .
C16 C15 H15B 109.3 .
H15A C15 H15B 107.9 .
C22 C16 H16A 108.7 .
C15 C16 H16A 108.7 .
C22 C16 H16B 108.7 .
C15 C16 H16B 108.7 .
H16A C16 H16B 107.6 .
C18 C17 H17 119.7 .
C22 C17 H17 119.7 .
C17 C18 H18 120.0 .
C19 C18 H18 120.0 .
C19 C20 H20 120.1 .
C21 C20 H20 120.1 .
C25 C26 H26 120.8 .
C27 C26 H26 120.8 .
N28 C27 H27 116.8 .
C26 C27 H27 116.8 .
C31 C32 H32 119.5 .
C33 C32 H32 119.5 .
C29 C35 H35A 109.5 .
C29 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C29 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
N36 C37 H37 116.7 .
C38 C37 H37 116.7 .
C39 C38 H38 121.0 .
C37 C38 H38 121.0 .
C40 C41 H41 119.1 .
C42 C41 H41 119.1 .
C43 C42 H42 120.1 .
C41 C42 H42 120.1 .
C43 C44 H44 120.4 .
C45 C44 H44 120.4 .
C40 C45 H45 119.5 .
C44 C45 H45 119.5 .
O46 C47 H47A 109.5 .
O46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
O46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C50 C50 H50 108.6 2
Cl49 C50 H50 108.6 .
Cl48 C50 H50 108.6 .
C51 C51 H51 101.2 7
Cl52 C51 H51 101.2 .
Cl53 C51 H51 101.2 .
C56 C56 H56 99.3 2_556
Cl58 C56 H56 99.3 .
Cl57 C56 H56 99.3 .
C57 C57 H57 99.2 2_556
Cl57 C57 H57 99.2 .
Cl58 C57 H57 99.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl48 C50 1.850(15) .
Cl49 C50 1.772(8) .
Cl52 C51 1.657(17) .
Cl53 C51 1.718(18) .
Cl57 C57 1.76(2) .
Cl57 C56 1.77(3) .
Cl58 C56 1.71(2) .
Cl58 C57 1.97(2) .
O46 C43 1.368(7) .
O46 C47 1.440(9) .
N11 C14 1.333(9) .
N11 C8 1.341(8) .
N28 C27 1.280(10) .
N28 C34 1.386(9) .
N36 C37 1.302(10) .
N36 C30 1.380(9) .
C1 C9 1.393(9) .
C1 C2 1.403(10) .
C2 C3 1.374(11) .
C2 C23 1.433(9) .
C3 C4 1.386(11) .
C4 C10 1.402(11) .
C05 C06 1.523(15) .
C05 C10 1.578(13) .
C06 C7 1.506(12) .
C5 C10 1.488(12) .
C5 C6 1.518(15) .
C6 C7 1.557(13) .
C7 C13 1.384(10) .
C7 C8 1.393(8) .
C8 C9 1.492(9) .
C9 C10 1.378(10) .
C12 C14 1.408(8) .
C12 C13 1.416(10) .
C12 C15 1.483(10) .
C13 C40 1.511(8) .
C14 C21 1.488(9) .
C15 C16 1.516(12) .
C16 C22 1.509(9) .
C17 C18 1.366(10) .
C17 C22 1.405(10) .
C18 C19 1.403(11) .
C19 C20 1.386(10) .
C19 C54 1.446(9) .
C20 C21 1.398(9) .
C21 C22 1.386(10) .
C23 C24 1.211(9) .
C24 C25 1.431(9) .
C25 C26 1.371(10) .
C25 C33 1.441(11) .
C26 C27 1.420(10) .
C29 C30 1.409(10) .
C29 C34 1.410(10) .
C29 C35 1.491(8) .
C30 C31 1.440(9) .
C31 C32 1.384(10) .
C31 C39 1.430(11) .
C32 C33 1.397(10) .
C33 C34 1.451(9) .
C37 C38 1.405(10) .
C38 C39 1.377(10) .
C39 C55 1.428(9) .
C40 C45 1.379(9) .
C40 C41 1.385(10) .
C41 C42 1.389(9) .
C42 C43 1.383(10) .
C43 C44 1.389(10) .
C44 C45 1.415(9) .
C50 C50 1.42(2) 2
C51 C51 1.56(3) 7
C54 C55 1.192(9) 2_656
C55 C54 1.192(9) 2_656
C56 C56 1.38(5) 2_556
C57 C57 1.01(4) 2_556
C1 H1 0.9800 .
C3 H3 0.9800 .
C4 H4 0.9800 .
C05 H05A 1.0800 .
C05 H05B 1.0800 .
C06 H06A 1.0800 .
C06 H06B 1.0800 .
C5 H5A 1.0800 .
C5 H5B 1.0800 .
C6 H6A 1.0800 .
C6 H6B 1.0800 .
C15 H15A 1.0800 .
C15 H15B 1.0800 .
C16 H16A 1.0800 .
C16 H16B 1.0800 .
C17 H17 0.9800 .
C18 H18 0.9800 .
C20 H20 0.9800 .
C26 H26 0.9800 .
C27 H27 0.9800 .
C32 H32 0.9800 .
C35 H35A 1.0800 .
C35 H35B 1.0800 .
C35 H35C 1.0800 .
C37 H37 0.9800 .
C38 H38 0.9800 .
C41 H41 0.9800 .
C42 H42 0.9800 .
C44 H44 0.9800 .
C45 H45 0.9800 .
C47 H47A 1.0800 .
C47 H47B 1.0800 .
C47 H47C 1.0800 .
C50 H50 1.0800 .
C51 H51 1.0800 .
C56 H56 1.0800 .
C57 H57 1.0800 .
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_4
C9 C1 C2 C3 -0.8(11) .
C9 C1 C2 C23 179.8(7) .
C1 C2 C3 C4 0.6(13) .
C23 C2 C3 C4 -180.0(9) .
C2 C3 C4 C10 -0.5(15) .
C10 C05 C06 C7 59.0(15) .
C10 C5 C6 C7 -52.7(17) .
C05 C06 C7 C13 150.8(10) .
C05 C06 C7 C8 -43.4(15) .
C05 C06 C7 C6 43.4(15) .
C5 C6 C7 C13 -152.8(10) .
C5 C6 C7 C8 40.6(16) .
C5 C6 C7 C06 -65.3(18) .
C14 N11 C8 C7 2.5(10) .
C14 N11 C8 C9 179.6(6) .
C13 C7 C8 N11 -3.3(11) .
C06 C7 C8 N11 -169.3(9) .
C6 C7 C8 N11 164.1(9) .
C13 C7 C8 C9 179.8(6) .
C06 C7 C8 C9 13.8(12) .
C6 C7 C8 C9 -12.8(12) .
C2 C1 C9 C10 0.9(11) .
C2 C1 C9 C8 -179.6(6) .
N11 C8 C9 C10 -177.2(7) .
C7 C8 C9 C10 -0.1(10) .
N11 C8 C9 C1 3.3(9) .
C7 C8 C9 C1 -179.6(7) .
C1 C9 C10 C4 -0.7(12) .
C8 C9 C10 C4 179.7(8) .
C1 C9 C10 C5 163.1(10) .
C8 C9 C10 C5 -16.5(13) .
C1 C9 C10 C05 -161.8(9) .
C8 C9 C10 C05 18.7(11) .
C3 C4 C10 C9 0.5(15) .
C3 C4 C10 C5 -163.9(11) .
C3 C4 C10 C05 160.1(11) .
C6 C5 C10 C9 43.0(16) .
C6 C5 C10 C4 -153.2(12) .
C6 C5 C10 C05 -44.9(13) .
C06 C05 C10 C9 -50.2(15) .
C06 C05 C10 C4 149.7(11) .
C06 C05 C10 C5 59.2(14) .
C8 C7 C13 C12 1.3(10) .
C06 C7 C13 C12 167.3(9) .
C6 C7 C13 C12 -165.1(10) .
C8 C7 C13 C40 179.0(6) .
C06 C7 C13 C40 -14.9(12) .
C6 C7 C13 C40 12.7(13) .
C14 C12 C13 C7 1.3(9) .
C15 C12 C13 C7 -175.6(7) .
C14 C12 C13 C40 -176.5(6) .
C15 C12 C13 C40 6.6(10) .
C8 N11 C14 C12 0.4(9) .
C8 N11 C14 C21 -176.6(6) .
C13 C12 C14 N11 -2.2(10) .
C15 C12 C14 N11 174.8(7) .
C13 C12 C14 C21 174.7(6) .
C15 C12 C14 C21 -8.4(10) .
C14 C12 C15 C16 35.0(10) .
C13 C12 C15 C16 -148.3(7) .
C12 C15 C16 C22 -45.5(9) .
C22 C17 C18 C19 -1.6(11) .
C17 C18 C19 C20 -0.9(11) .
C17 C18 C19 C54 177.7(7) .
C18 C19 C20 C21 1.9(10) .
C54 C19 C20 C21 -176.6(7) .
C19 C20 C21 C22 -0.4(10) .
C19 C20 C21 C14 176.9(6) .
N11 C14 C21 C22 168.8(6) .
C12 C14 C21 C22 -8.3(10) .
N11 C14 C21 C20 -8.6(9) .
C12 C14 C21 C20 174.4(6) .
C20 C21 C22 C17 -2.0(10) .
C14 C21 C22 C17 -179.3(6) .
C20 C21 C22 C16 173.1(7) .
C14 C21 C22 C16 -4.3(10) .
C18 C17 C22 C21 3.0(11) .
C18 C17 C22 C16 -171.9(7) .
C15 C16 C22 C21 31.7(10) .
C15 C16 C22 C17 -153.4(7) .
C3 C2 C23 C24 -8E1(6) .
C1 C2 C23 C24 10E1(6) .
C2 C23 C24 C25 1E1(7) .
C23 C24 C25 C26 44(14) .
C23 C24 C25 C33 -137(14) .
C24 C25 C26 C27 -175.7(7) .
C33 C25 C26 C27 4.7(10) .
C34 N28 C27 C26 -0.8(11) .
C25 C26 C27 N28 -2.4(12) .
C37 N36 C30 C29 177.5(6) .
C37 N36 C30 C31 -1.3(9) .
C34 C29 C30 N36 -179.5(5) .
C35 C29 C30 N36 -1.4(9) .
C34 C29 C30 C31 -0.7(9) .
C35 C29 C30 C31 177.4(6) .
N36 C30 C31 C32 -179.1(6) .
C29 C30 C31 C32 2.1(9) .
N36 C30 C31 C39 1.8(9) .
C29 C30 C31 C39 -177.0(6) .
C39 C31 C32 C33 176.6(6) .
C30 C31 C32 C33 -2.5(9) .
C31 C32 C33 C25 -177.6(6) .
C31 C32 C33 C34 1.5(9) .
C26 C25 C33 C32 175.1(6) .
C24 C25 C33 C32 -4.5(10) .
C26 C25 C33 C34 -4.0(9) .
C24 C25 C33 C34 176.4(6) .
C27 N28 C34 C29 -176.8(6) .
C27 N28 C34 C33 1.5(9) .
C30 C29 C34 N28 177.9(6) .
C35 C29 C34 N28 -0.2(9) .
C30 C29 C34 C33 -0.4(9) .
C35 C29 C34 C33 -178.5(6) .
C32 C33 C34 N28 -178.2(6) .
C25 C33 C34 N28 0.9(9) .
C32 C33 C34 C29 0.0(9) .
C25 C33 C34 C29 179.1(6) .
C30 N36 C37 C38 -0.8(10) .
N36 C37 C38 C39 2.3(11) .
C37 C38 C39 C55 -178.7(7) .
C37 C38 C39 C31 -1.6(10) .
C32 C31 C39 C38 -179.3(6) .
C30 C31 C39 C38 -0.2(9) .
C32 C31 C39 C55 -2.2(10) .
C30 C31 C39 C55 176.9(6) .
C7 C13 C40 C45 100.4(8) .
C12 C13 C40 C45 -81.8(9) .
C7 C13 C40 C41 -82.2(9) .
C12 C13 C40 C41 95.6(8) .
C45 C40 C41 C42 0.2(11) .
C13 C40 C41 C42 -177.3(7) .
C40 C41 C42 C43 -0.5(12) .
C47 O46 C43 C42 -175.8(7) .
C47 O46 C43 C44 4.7(10) .
C41 C42 C43 O46 -179.0(7) .
C41 C42 C43 C44 0.6(11) .
O46 C43 C44 C45 179.2(6) .
C42 C43 C44 C45 -0.3(10) .
C41 C40 C45 C44 0.1(10) .
C13 C40 C45 C44 177.5(6) .
C43 C44 C45 C40 0.0(10) .
C20 C19 C54 C55 -14E1(2) 2_656
C18 C19 C54 C55 4E1(2) 2_656
C38 C39 C55 C54 159(6) 2_656
C31 C39 C55 C54 -18(6) 2_656
C57 Cl58 C56 C56 -74.1(18) 2_556
C57 Cl58 C56 Cl57 74(2) .
C57 Cl57 C56 C56 65.7(17) 2_556
C57 Cl57 C56 Cl58 -86(2) .
C56 Cl57 C57 C57 -84(3) 2_556
C56 Cl57 C57 Cl58 55.5(18) .
C56 Cl58 C57 C57 90(2) 2_556
C56 Cl58 C57 Cl57 -67(2) .
